Chem_Data.py

# ------------------------------------------------------------------------------------
# ---------- Elements Data Dictionary ----------
# key is the short name of elements in each value list
# in values ('H' to 'Og'):
# 1, "Hydrogen", "H", (1.0,1.0,1.0,1.0), 0.32, 0.32, 0.79, 1.20, -1, 1.54   means
# 0_No., 1_name, 2_short name, 3_color, 4_radius(used), 5_radius(covalent), 6_radius(atomic), 7_radius(van der Waals)
# charge state 1, radius(ionic) 1, charge state 2, radius(ionic) 2, ...
# 'Vac', 'Default', 'Bond' in last three lines
# This dictionary cannot be changed ...

ELEMENTS_DEFAULT = {
"Dummy":    (-1,    "Dummy",    "Dummy",  (  1.0,   1.0,   1.0, 1.0), 1.00, 1.00, 1.00, 1.0, 0),
"H":  ( 1,       "Hydrogen",        "H",  (  1.0,   1.0,   1.0, 1.0), 0.32, 0.32, 0.79, 1.20, 0, -1 , 1.54 ),
"He": ( 2,         "Helium",       "He",  ( 0.85,   1.0,   1.0, 1.0), 0.93, 0.93, 0.49, 1.40, 0),
"Li": ( 3,        "Lithium",       "Li",  (  0.8,  0.50,   1.0, 1.0), 1.23, 1.23, 2.05, 1.82, 1, 1, 0.68 ),
"Be": ( 4,      "Beryllium",       "Be",  ( 0.76,   1.0,   0.0, 1.0), 0.90, 0.90, 1.40, 1.53, 1, 0.44, 2, 0.35 ),
"B":  ( 5,          "Boron",        "B",  (  1.0,  0.70,  0.70, 1.0), 0.82, 0.82, 1.17, 1.92, 1, 0.35, 3, 0.23 ),
"C":  ( 6,         "Carbon",        "C",  ( 0.12,  0.12,  0.12, 1.0), 0.77, 0.77, 0.91, 1.70, -4, 2.60,  4 , 0.16 ),
"N":  ( 7,       "Nitrogen",        "N",  ( 0.18,  0.31,  0.97, 1.0), 0.75, 0.75, 0.75, 1.55, -3, 1.71,  1 , 0.25 ,  3 , 0.16 ,  5 , 0.13 ),
"O":  ( 8,         "Oxygen",        "O",  (  1.0,  0.05,  0.05, 1.0), 0.73, 0.73, 0.65, 1.52, -2, 1.32, -1 , 1.76 ,  1 , 0.22 ,  6 , 0.09 ),
"F":  ( 9,       "Fluorine",        "F",  ( 0.56,  0.87,  0.31, 1.0), 0.72, 0.72, 0.57, 1.47, -1, 1.33,  7 , 0.08 ),
"Ne": (10,           "Neon",       "Ne",  ( 0.70,  0.89,  0.96, 1.0), 0.71, 0.71, 0.51, 1.54, 1, 1.12),
"Na": (11,         "Sodium",       "Na",  ( 0.67,  0.36,  0.94, 1.0), 1.54, 1.54, 2.23, 2.27, 1, 0.97),
"Mg": (12,      "Magnesium",       "Mg",  ( 0.54,   1.0,   0.0, 1.0), 1.36, 1.36, 1.72, 1.73, 1, 0.82,  2 , 0.66 ),
"Al": (13,      "Aluminium",       "Al",  ( 0.74,  0.65,  0.65, 1.0), 1.18, 1.18, 1.82, 1.84, 3, 0.51),
"Si": (14,        "Silicon",       "Si",  ( 0.94,  0.78,  0.62, 1.0), 1.11, 1.11, 1.46, 2.10, -4, 2.71, -1 , 3.84 ,  1 , 0.65 ,  4 , 0.42 ),
"P":  (15,     "Phosphorus",        "P",  (  1.0,  0.50,   0.0, 1.0), 1.06, 1.06, 1.23, 1.80, -3, 2.12,  3 , 0.44 ,  5 , 0.35 ),
"S":  (16,         "Sulfur",        "S",  (  1.0,   1.0,  0.18, 1.0), 1.02, 1.02, 1.09, 1.80, -2, 1.84,  2 , 2.19 ,  4 , 0.37 ,  6 , 0.30 ),
"Cl": (17,       "Chlorine",       "Cl",  ( 0.12,  0.94,  0.12, 1.0), 0.99, 0.99, 0.97, 1.75, -1, 1.81,  5 , 0.34 ,  7 , 0.27 ),
"Ar": (18,          "Argon",       "Ar",  ( 0.50,  0.81,  0.89, 1.0), 0.98, 0.98, 0.88, 1.88,  1, 1.54),
"K":  (19,      "Potassium",        "K",  ( 0.56,  0.25,  0.83, 1.0), 2.03, 2.03, 2.77, 2.75,  1, 0.81),
"Ca": (20,        "Calcium",       "Ca",  ( 0.23,   1.0,   0.0, 1.0), 1.74, 1.74, 2.23, 2.31,  1, 1.18,  2 , 0.99 ),
"Sc": (21,       "Scandium",       "Sc",  ( 0.90,  0.90,  0.90, 1.0), 1.44, 1.44, 2.09, 2.11,  3, 0.73),
"Ti": (22,       "Titanium",       "Ti",  ( 0.74,  0.76,  0.78, 1.0), 1.32, 1.32, 2.00, 2.5,  1, 0.96,  2 , 0.94 ,  3 , 0.76 ,  4 , 0.68 ),
"V":  (23,       "Vanadium",        "V",  ( 0.65,  0.65,  0.67, 1.0), 1.22, 1.22, 1.92, 2.5,  2, 0.88,  3 , 0.74 ,  4 , 0.63 ,  5 , 0.59 ),
"Cr": (24,       "Chromium",       "Cr",  ( 0.54,   0.6,  0.78, 1.0), 1.18, 1.18, 1.85, 2.5,  1, 0.81,  2 , 0.89 ,  3 , 0.63 ,  6 , 0.52 ),
"Mn": (25,      "Manganese",       "Mn",  ( 0.61,  0.47,  0.78, 1.0), 1.17, 1.17, 1.79, 2.5,  2, 0.80,  3 , 0.66 ,  4 , 0.60 ,  7 , 0.46 ),
"Fe": (26,           "Iron",       "Fe",  ( 0.87,   0.4,   0.2, 1.0), 1.17, 1.17, 1.72, 2.5,  2, 0.74,  3 , 0.64 ),
"Co": (27,         "Cobalt",       "Co",  ( 0.94,  0.56,  0.62, 1.0), 1.16, 1.16, 1.67, 2.5,  2, 0.72,  3 , 0.63 ),
"Ni": (28,         "Nickel",       "Ni",  ( 0.31,  0.81,  0.31, 1.0), 1.15, 1.15, 1.62, 1.63, 2, 0.69),
"Cu": (29,         "Copper",       "Cu",  ( 0.78,  0.50,   0.2, 1.0), 1.17, 1.17, 1.57, 1.40, 1, 0.96,  2 , 0.72 ),
"Zn": (30,           "Zinc",       "Zn",  ( 0.49,  0.50,  0.69, 1.0), 1.25, 1.25, 1.53, 1.39, 1, 0.88,  2 , 0.74 ),
"Ga": (31,        "Gallium",       "Ga",  ( 0.76,  0.56,  0.56, 1.0), 1.26, 1.26, 1.81, 1.87, 1, 0.81,  3 , 0.62 ),
"Ge": (32,      "Germanium",       "Ge",  (  0.4,  0.56,  0.56, 1.0), 1.22, 1.22, 1.52, 2.11, -4 , 2.72 ,  2 , 0.73 ,  4 , 0.53 ),
"As": (33,        "Arsenic",       "As",  ( 0.74,  0.50,  0.89, 1.0), 1.20, 1.20, 1.33, 1.85, -3 , 2.22 ,  3 , 0.58 ,  5 , 0.46 ),
"Se": (34,       "Selenium",       "Se",  (  1.0,  0.63,   0.0, 1.0), 1.16, 1.16, 1.22, 1.90, -2 , 1.91 , -1 , 2.32 ,  1 , 0.66 ,  4 , 0.50 ,  6 , 0.42 ),
"Br": (35,        "Bromine",       "Br",  ( 0.65,  0.16,  0.16, 1.0), 1.14, 1.14, 1.12, 1.85, -1 , 1.96 ,  5 , 0.47 ,  7 , 0.39 ),
"Kr": (36,        "Krypton",       "Kr",  ( 0.36,  0.72,  0.81, 1.0), 1.31, 1.31, 1.24, 2.02, 0),
"Rb": (37,       "Rubidium",       "Rb",  ( 0.43,  0.18,  0.69, 1.0), 2.16, 2.16, 2.98, 3.03,  1, 1.47 ),
"Sr": (38,      "Strontium",       "Sr",  (  0.0,   1.0,   0.0, 1.0), 1.91, 1.91, 2.45, 2.49,  2, 1.12 ),
"Y":  (39,        "Yttrium",        "Y",  ( 0.58,   1.0,   1.0, 1.0), 1.62, 1.62, 2.27, [],  3, 0.89 ),
"Zr": (40,      "Zirconium",       "Zr",  ( 0.58,  0.87,  0.87, 1.0), 1.45, 1.45, 2.16, [],  1, 1.09,  4, 0.79 ),
"Nb": (41,        "Niobium",       "Nb",  ( 0.45,  0.76,  0.78, 1.0), 1.34, 1.34, 2.08, [],  1, 1.00,  4, 0.74 ,  5 , 0.69 ),
"Mo": (42,     "Molybdenum",       "Mo",  ( 0.32,  0.70,  0.70, 1.0), 1.30, 1.30, 2.01, [],  1, 0.93,  4, 0.70 ,  6 , 0.62 ),
"Tc": (43,     "Technetium",       "Tc",  ( 0.23,  0.61,  0.61, 1.0), 1.27, 1.27, 1.95, [],  7, 0.97),
"Ru": (44,      "Ruthenium",       "Ru",  ( 0.14,  0.56,  0.56, 1.0), 1.25, 1.25, 1.89, [],  4, 0.67),
"Rh": (45,        "Rhodium",       "Rh",  ( 0.03,  0.49,  0.54, 1.0), 1.25, 1.25, 1.83, [],  3, 0.68),
"Pd": (46,      "Palladium",       "Pd",  (  0.0,  0.41,  0.52, 1.0), 1.28, 1.28, 1.79, 1.63,  2, 0.80,  4, 0.65 ),
"Ag": (47,         "Silver",       "Ag",  ( 0.75,  0.75,  0.75, 1.0), 1.34, 1.34, 1.75, 1.72,  1, 1.26,  2, 0.89 ),
"Cd": (48,        "Cadmium",       "Cd",  (  1.0,  0.85,  0.56, 1.0), 1.48, 1.48, 1.71, 1.58,  1, 1.14 ,  2, 0.97 ),
"In": (49,         "Indium",       "In",  ( 0.65,  0.45,  0.45, 1.0), 1.44, 1.44, 2.00, 1.93,  3, 0.81 ),
"Sn": (50,            "Tin",       "Sn",  (  0.4,  0.50,  0.50, 1.0), 1.41, 1.41, 1.72, 2.17, -4, 2.94 , -1 , 3.70 ,  2 , 0.93 ,  4 , 0.71 ),
"Sb": (51,       "Antimony",       "Sb",  ( 0.61,  0.38,  0.70, 1.0), 1.40, 1.40, 1.53, 2.06, -3, 2.45 ,  3 , 0.76 ,  5 , 0.62 ),
"Te": (52,      "Tellurium",       "Te",  ( 0.83,  0.47,   0.0, 1.0), 1.36, 1.36, 1.42, 2.06, -2, 2.11 , -1 , 2.50 ,  1 , 0.82 ,  4 , 0.70 ,  6 , 0.56 ),
"I":  (53,         "Iodine",        "I",  ( 0.58,   0.0,  0.58, 1.0), 1.33, 1.33, 1.32, 1.98, -1, 2.20 ,  5 , 0.62 ,  7 , 0.50 ),
"Xe": (54,          "Xenon",       "Xe",  ( 0.25,  0.61,  0.69, 1.0), 1.31, 1.31, 1.24, 2.16, 0),
"Cs": (55,        "Caesium",       "Cs",  ( 0.34,  0.09,  0.56, 1.0), 2.35, 2.35, 3.35, 3.43,  1, 1.67 ),
"Ba": (56,         "Barium",       "Ba",  (  0.0,  0.78,   0.0, 1.0), 1.98, 1.98, 2.78, 2.68,  1, 1.53 ,  2 , 1.34 ),
"La": (57,      "Lanthanum",       "La",  ( 0.43,  0.83,   1.0, 1.0), 1.69, 1.69, 2.74, [],  1, 1.39 ,  3 , 1.06 ),
"Ce": (58,         "Cerium",       "Ce",  (  1.0,   1.0,  0.78, 1.0), 1.65, 1.65, 2.70, [],  1, 1.27 ,  3 , 1.03 ,  4 , 0.92 ),
"Pr": (59,   "Praseodymium",       "Pr",  ( 0.85,   1.0,  0.78, 1.0), 1.65, 1.65, 2.67, [],  3, 1.01 ,  4 , 0.90 ),
"Nd": (60,      "Neodymium",       "Nd",  ( 0.78,   1.0,  0.78, 1.0), 1.64, 1.64, 2.64, [],  3, 0.99 ),
"Pm": (61,     "Promethium",       "Pm",  ( 0.63,   1.0,  0.78, 1.0), 1.63, 1.63, 2.62, [],  3, 0.97 ),
"Sm": (62,       "Samarium",       "Sm",  ( 0.56,   1.0,  0.78, 1.0), 1.62, 1.62, 2.59, [],  3, 0.96 ),
"Eu": (63,       "Europium",       "Eu",  ( 0.38,   1.0,  0.78, 1.0), 1.85, 1.85, 2.56, [],  2, 1.09 ,  3 , 0.95 ),
"Gd": (64,     "Gadolinium",       "Gd",  ( 0.27,   1.0,  0.78, 1.0), 1.61, 1.61, 2.54, [],  3, 0.93 ),
"Tb": (65,        "Terbium",       "Tb",  ( 0.18,   1.0,  0.78, 1.0), 1.59, 1.59, 2.51, [],  3, 0.92 ,  4 , 0.84 ),
"Dy": (66,     "Dysprosium",       "Dy",  ( 0.12,   1.0,  0.78, 1.0), 1.59, 1.59, 2.49, [],  3, 0.90 ),
"Ho": (67,        "Holmium",       "Ho",  (  0.0,   1.0,  0.61, 1.0), 1.58, 1.58, 2.47, [],  3, 0.89 ),
"Er": (68,         "Erbium",       "Er",  (  0.0,  0.90,  0.45, 1.0), 1.57, 1.57, 2.45, [],  3, 0.88 ),
"Tm": (69,        "Thulium",       "Tm",  (  0.0,  0.83,  0.32, 1.0), 1.56, 1.56, 2.42, [],  3, 0.87 ),
"Yb": (70,      "Ytterbium",       "Yb",  (  0.0,  0.74,  0.21, 1.0), 1.74, 1.74, 2.40, [],  2, 0.93 ,  3 , 0.85 ),
"Lu": (71,       "Lutetium",       "Lu",  (  0.0,  0.67,  0.14, 1.0), 1.56, 1.56, 2.25, [],  3, 0.85 ),
"Hf": (72,        "Hafnium",       "Hf",  ( 0.30,  0.76,   1.0, 1.0), 1.44, 1.44, 2.16, [],  4, 0.78 ),
"Ta": (73,       "Tantalum",       "Ta",  ( 0.30,  0.65,   1.0, 1.0), 1.34, 1.34, 2.09, [],  5, 0.68 ),
"W":  (74,       "Tungsten",        "W",  ( 0.12,  0.58,  0.83, 1.0), 1.30, 1.30, 2.02, [],  4, 0.70 ,  6 , 0.62 ),
"Re": (75,        "Rhenium",       "Re",  ( 0.14,  0.49,  0.67, 1.0), 1.28, 1.28, 1.97, [],  4, 0.72 ,  7 , 0.56 ),
"Os": (76,         "Osmium",       "Os",  ( 0.14,   0.4,  0.58, 1.0), 1.26, 1.26, 1.92, [],  4, 0.88 ,  6 , 0.69 ),
"Ir": (77,        "Iridium",       "Ir",  ( 0.09,  0.32,  0.52, 1.0), 1.27, 1.27, 1.87, [],  4, 0.68 ),
"Pt": (78,       "Platinum",       "Pt",  ( 0.81,  0.81,  0.87, 1.0), 1.30, 1.30, 1.83, 1.75,  2, 0.80 ,  4 , 0.65 ),
"Au": (79,           "Gold",       "Au",  (  1.0,  0.81,  0.13, 1.0), 1.34, 1.34, 1.79, 1.66,  1, 1.37 ,  3 , 0.85 ),
"Hg": (80,        "Mercury",       "Hg",  ( 0.72,  0.72,  0.81, 1.0), 1.49, 1.49, 1.76, 1.55,  1, 1.27 ,  2 , 1.10 ),
"Tl": (81,       "Thallium",       "Tl",  ( 0.65,  0.32,  0.30, 1.0), 1.48, 1.48, 2.08, 1.96,  1, 1.47 ,  3 , 0.95 ),
"Pb": (82,           "Lead",       "Pb",  ( 0.34,  0.34,  0.38, 1.0), 1.47, 1.47, 1.81, 2.02,  2, 1.20 ,  4 , 0.84 ),
"Bi": (83,        "Bismuth",       "Bi",  ( 0.61,  0.30,  0.70, 1.0), 1.46, 1.46, 1.63, 2.07,  1, 0.98 ,  3 , 0.96 ,  5 , 0.74 ),
"Po": (84,       "Polonium",       "Po",  ( 0.67,  0.36,   0.0, 1.0), 1.46, 1.46, 1.53, 1.97,  6, 0.67 ),
"At": (85,       "Astatine",       "At",  ( 0.45,  0.30,  0.27, 1.0), 1.45, 1.45, 1.43, 2.02, -3, 2.22 ,  3 , 0.85 ,  5 , 0.46 ),
"Rn": (86,          "Radon",       "Rn",  ( 0.25,  0.50,  0.58, 1.0), 1.00, 1.00, 1.34, 2.20, 0),
"Fr": (87,       "Francium",       "Fr",  ( 0.25,   0.0,   0.4, 1.0), 1.00, 1.00, 1.00, 3.48,  1, 1.80 ),
"Ra": (88,         "Radium",       "Ra",  (  0.0,  0.49,   0.0, 1.0), 1.00, 1.00, 1.00, 2.83,  2, 1.43 ),
"Ac": (89,       "Actinium",       "Ac",  ( 0.43,  0.67,  0.98, 1.0), 1.00, 1.00, 1.00, [],  3, 1.18 ),
"Th": (90,        "Thorium",       "Th",  (  0.0,  0.72,   1.0, 1.0), 1.65, 1.65, 1.00, [],  4, 1.02 ),
"Pa": (91,   "Protactinium",       "Pa",  (  0.0,  0.63,   1.0, 1.0), 1.00, 1.00, 1.00, [],  3, 1.13 ,  4 , 0.98 ,  5 , 0.89 ),
"U":  (92,        "Uranium",        "U",  (  0.0,  0.56,   1.0, 1.0), 1.42, 1.42, 1.00, 1.86,  4, 0.97 ,  6 , 0.80 ),
"Np": (93,      "Neptunium",       "Np",  (  0.0,  0.50,   1.0, 1.0), 1.00, 1.00, 1.00, [],  3, 1.10 ,  4 , 0.95 ,  7 , 0.71 ),
"Pu": (94,      "Plutonium",       "Pu",  (  0.0,  0.41,   1.0, 1.0), 1.00, 1.00, 1.00, [],  3, 1.08 ,  4 , 0.93 ),
"Am": (95,      "Americium",       "Am",  ( 0.32,  0.36,  0.94, 1.0), 1.00, 1.00, 1.00, [],  3, 1.07 ,  4 , 0.92 ),
"Cm": (96,         "Curium",       "Cm",  ( 0.47,  0.36,  0.89, 1.0), 1.00, 1.00, 1.00, [], 0),
"Bk": (97,      "Berkelium",       "Bk",  ( 0.54,  0.30,  0.89, 1.0), 1.00, 1.00, 1.00, [], 0),
"Cf": (98,    "Californium",       "Cf",  ( 0.63,  0.21,  0.83, 1.0), 1.00, 1.00, 1.00, [], 0),
"Es": (99,    "Einsteinium",       "Es",  ( 0.70,  0.12,  0.83, 1.0), 1.00, 1.00, 1.00, [], 0),
"Fm": (100,       "Fermium",       "Fm",  ( 0.70,  0.12,  0.72, 1.0), 1.00, 1.00, 1.00, [], 0),
"Md": (101,   "Mendelevium",       "Md",  ( 0.70,  0.05,  0.65, 1.0), 1.00, 1.00, 1.00, [], 0),
"No": (102,      "Nobelium",       "No",  ( 0.74,  0.05,  0.52, 1.0), 1.00, 1.00, 1.00, [], 0),
"Lr": (103,    "Lawrencium",       "Lr",  ( 0.78,   0.0,   0.4, 1.0), 1.00, 1.00, 1.00, [], 0),
"Rf": (104, "Rutherfordium",       "Rf",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Db": (105,       "Dubnium",       "Db",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Sg": (106,    "Seaborgium",       "Sg",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Bh": (107,       "Bohrium",       "Bh",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Hs": (108,       "Hassium",       "Hs",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Mt": (109,   "Roentgenuim",       "Mt",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Ds": (110,  "Darmstadtium",       "Ds",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Rg": (111,   "Roentgenium",       "Rg",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Cn": (112,    "Copernicum",       "Cn",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Nh": (113,      "Nihonium",       "Nh",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Fl": (114,     "Flerovium",       "Fl",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Mc": (115,     "Moscovium",       "Mc",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Lv": (116,   "Livermorium",       "Lv",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Ts": (117,    "Tennessine",       "Ts",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Og": (118,     "Oganesson",       "Og",  ( 1.00,  1.00,  1.00, 1.0), 1.00, 1.00, 1.00, [], 0),
"Vac": (119,      "Vacancy",      "Vac",  (  0.5,   0.5,   0.5, 0.5), 1.00, 1.00, 1.00, [], 0),
"Default": (120,  "Default",  "Default",  (  1.0,   1.0,   1.0, 1.0), 1.00, 1.00, 1.00, 1.0, 0),
"Bond":    (121,     "Bond",     "Bond",  (  0.5,   0.5,   0.5, 1.0), 0.1, 0.03, 1.00, [], 0),
}

# ------------------------------------------------------------------------------------
# ---------- Bonds Data Dictionary ----------
# key is the short name of two "connected" atoms: "A,B", in which atomic no.A <= atomic no.B.
# in values:
# 1, "covalent", 0.740, 1.088, 432  means
# bond order, bond style, minimum bond length, maximum bond length, average bond energy at 273 K
# minimum value and maximum value of the bond length are collected from websites or published papers.
# bond length unit: Å; bond energy unit: kJ/mol
# Refs:
# J.E.Huheey, E.A.Keiter, and R.L.Keiter, Inorganic Chemistry, 4th ed. (1993).
# https://sites.google.com/site/chempendix/bond-lengths
# https://www.ibchem.com/IB16/Section04-energetics/data/Hbde_data.htm
# http://www.csb.yale.edu/userguides/datamanip/uppsala/manuals.20020128/typical_bonds.html
# https://cccbdb.nist.gov/calcbondcomp1x.asp

BONDS_DEFAULT = {
"H,H":   (1, "covalent", 0.740, 1.088, 432),
"H,Li":  (1, "metal",    1.542, 2.041),
"H,Be":  (1, "metal",    1.360, 1.451),
"H,B":   (1, "covalent", 1.190, 1.254, 389),
"H,C":   (1, "covalent", 1.056, 1.147, 414),
"H,N":   (1, "covalent", 1.010, 1.100, 389),
"H,O":   (1, "covalent", 0.970, 1.051, 464),
"H,F":   (1, "covalent", 0.911, 1.231, 565),
'H,Na':  (1, "metal",    1.338, 2.417),
'H,Mg':  (1, "metal",    1.469, 1.650),
'H,Al':  (1, "metal",    1.473, 1.790),
"H,Si":  (1, "covalent", 1.480, 1.520, 323),
"H,P":   (1, "covalent", 1.420, 1.440, 322),
"H,S":   (1, "covalent", 1.320, 1.350, 363),
"H,Cl":  (1, "covalent", 1.270, 1.275, 431),
'H,K':   (1, "metal",    2.243, 3.500),
'H,Ca':  (1, "metal",    1.906, 2.097),
'H,Zn':  (1, "metal",    1.595, 1.595),
"H,Ge":  (1, "metal",    1.530, 1.588, 288),
"H,As":  (1, "covalent", 1.480, 1.535, 247),
"H,Se":  (1, "covalent", 1.460, 1.498, 251),
"H,Br":  (1, "covalent", 1.410, 1.675, 364),
"H,Sn":  (1, "metal",    1.700, 1.700, 251),
"H,Te":  (1, "covalent", 1.656, 1.700, 238),
"H,I":   (1, "covalent", 1.609, 1.677, 297),
'Li,Li': (1, "metal",    2.673, 2.983,),
'Li,Be': (1, "metal",    2.524, 2.939,),
'Li,B':  (1, "metal",    2.016, 2.139,),
'Li,C':  (1, "metal",    1.898, 2.358,),
'Li,N':  (1, "metal",    1.710, 1.927,),
'Li,O':  (1, "metal",    1.634, 1.959,),
'Li,F':  (1, "metal",    1.564, 1.564,),
'Li,Na': (1, "metal",    2.720, 3.289,),
'Li,Mg': (1, "metal",    3.104, 3.368,),
'Li,Al': (1, "metal",    2.391, 2.927,),
'Li,P':  (1, "metal",    1.988, 2.362,),
'Li,S':  (1, "metal",    2.150, 2.150,),
'Li,Cl': (1, "metal",    1.996, 2.530,),
'Li,K':  (1, "metal",    3.409, 3.666,),
'Li,Se': (1, "metal",    2.273, 2.528,),
'Li,Br': (1, "metal",    2.035, 2.682,),
'Li,I':  (1, "metal",    2.191, 2.528,),
'Be,Be': (1, "metal",    1.921, 3.010,),
"Be,C":  (1, "metal",    1.930, 1.930),
"Be,N":  (1, "metal",    1.421, 1.593),
"Be,O":  (1, "metal",    1.331, 1.647),
"Be,F":  (1, "metal",    1.361, 1.490),
"Be,Na": (1, "metal",    2.874, 3.394),
"Be,Mg": (1, "metal",    1.927, 3.379),
"Be,S":  (1, "metal",    1.742, 1.832),
"Be,Cl": (1, "metal",    1.751, 1.862),
"Be,Br": (1, "metal",    1.814, 1.968),
'B,B':   (1, "covalent", 1.568, 1.767),
"B,C":   (1, "covalent", 1.346, 1.565, 356),
"B,N":   (1, "covalent", 1.325, 1.689),
"B,O":   (1, "covalent", 1.205, 1.460),
"B,F":   (1, "covalent", 1.250, 1.362),
"B,Al":  (1, "metal",    1.664, 2.085),
"B,Si":  (1, "covalent", 1.760, 1.975),
"B,P":   (1, "covalent", 1.504, 1.844),
"B,S":   (1, "covalent", 1.477, 1.627),
"B,Cl":  (1, "covalent", 1.668, 1.769),
"B,Br":  (1, "covalent", 1.780, 1.919),
"C,C":   (1, "covalent", 1.243, 1.628, 347),
"C,,C":  (2, "covalent", 1.340, 1.340, 611),
"C,,,C": (3, "covalent", 1.200, 1.200, 837),
"C,N":   (1, "covalent", 1.160, 1.495, 305),
"C,,N":  (2, "covalent", 1.280, 1.290, 615),
"C,,,N": (3, "covalent", 1.160, 1.160, 891),
"C,O":   (1, "covalent", 1.128, 1.497, 360),
"C,,O":  (2, "covalent", 1.200, 1.200, 799),
"C,,,O": (3, "covalent", 1.130, 1.130, 1072),
"C,F":   (1, "covalent", 1.276, 1.830, 485),
"C,Mg":  (1, "metal",    1.873, 2.100),
"C,Al":  (1, "metal",    1.751, 2.240),
"C,Si":  (1, "covalent", 1.698, 1.880, 318),
"C,P":   (1, "covalent", 1.562, 1.870, 264),
"C,S":   (1, "covalent", 1.535, 1.820, 272),
"C,,S":  (2, "covalent", 1.600, 1.600, 573),
"C,Cl":  (1, "covalent", 1.640, 1.780, 327),
"C,K":   (1, "metal",    2.741, 3.202),
"C,Ca":  (1, "metal",    2.010, 2.551),
"C,Cr":  (1, "metla",    1.920, 1.920),
"C,Fe":  (1, "metal",    1.840, 1.840),
"C,Co":  (1, "metal",    1.830, 1.830),
"C,Ni":  (1, "metal",    1.820, 1.820),
"C,Ge":  (1, "metal",    1.726, 1.980, 238),
"C,As":  (1, "covalent", 1.956, 2.002),
"C,Se":  (1, "covalent", 1.676, 1.970),
"C,Br":  (1, "covalent", 1.790, 1.940, 285),
"C,Mo":  (1, "metal",    2.080, 2.080),
"C,Pd":  (1, "metal",    2.270, 2.270),
"C,In":  (1, "metal",    2.160, 2.160),
"C,Sn":  (1, "metal",    2.160, 2.160, 192),
"C,Sb":  (1, "metal",    2.200, 2.200),
"C,Te":  (1, "covalent", 2.050, 2.050),
"C,I":   (1, "covalent", 1.982, 2.150, 213),
"C,W":   (1, "metal",    2.060, 2.060),
"C,Hg":  (1, "metal",    2.070, 2.070),
"C,Pb":  (1, "metal",    2.290, 2.290),
"C,Bi":  (1, "metal",    2.300, 2.300),
"N,N":   (1, "covalent", 1.450, 1.476, 167),
"N,,N":  (2, "covalent", 1.230, 1.250, 418),
"N,,,N": (3, "covalent", 1.100, 1.100, 944),
"N,O":   (1, "covalent", 1.360, 1.406, 201),
"N,,O":  (2, "covalent", 1.140, 1.210, 607),
"N,F":   (1, "covalent", 1.327, 1.389, 283),
"N,Mg":  (1, "metal",    2.010, 3.600,),
"N,Al":  (1, "metal",    1.563, 1.873),
"N,Si":  (1, "covalent", 1.664, 1.748, 355),
"N,P":   (1, "covalent", 1.455, 1.639),
"N,S":   (1, "covalent", 1.527, 1.655),
"N,Cl":  (1, "covalent", 1.656, 1.768, 313),
"N,K":   (1, "metal",    2.793, 3.197),
"N,Zn":  (1, "metal",    1.819, 2.469),
"N,Ga":  (1, "metal",    1.635, 1.876),
"N,As":  (1, "covalent", 1.370, 1.606),
"N,Se":  (1, "covalent", 1.615, 1.664),
"N,Fe":  (1, "metal",    1.940, 2.284),
"N,Br":  (1, "covalent", 1.820, 2.009, 243),
"N,I":   (1, "covalent", 1.904, 2.231, 159),
"O,O":   (1, "covalent", 1.242, 1.505, 142),
"O,,O":  (1, "covalent", 1.210, 1.210, 498),
"O,F":   (1, "covalent", 1.361, 1.526, 190),
'O,Na':  (1, "metal",    1.827, 2.083,),
'O,Mg':  (1, "metal",    1.769, 2.300,),
'O,Al':  (1, "metal",    1.635, 2.100,),
"O,Si":  (1, "covalent", 1.309, 1.660, 452),
"O,P":   (1, "covalent", 1.456, 1.630, 335),
"O,,P":  (2, "covalent", 1.476, 1.500, 544),
"O,S":   (1, "covalent", 1.428, 1.580, 265),
"O,Cl":  (1, "covalent", 1.490, 1.647, 203),
'O,K':   (1, "metal",    2.189, 2.703,),
'O,Ca':  (1, "metal",    1.822, 2.480,),
'O,Sc':  (1, "metal",    1.668, 2.420),
'O,Ti':  (1, "metal",    1.850, 2.099),
'O,V':   (1, "metal",    1.589, 2.040),
'O,Cu':  (1, "metal",    2.158, 2.210),
'O,Ga':  (1, "metal",    1.621, 1.807),
'O,Ge':  (1, "metal",    1.553, 1.665),
"O,As":  (1, "covalent", 1.607, 1.780, 301),
"O,Se":  (1, "covalent", 1.579, 1.662),
"O,Br":  (1, "covalent", 1.718, 1.974, 201),
'O,Zr':  (1, "metal",    1.771, 2.260),
'O,Te':  (1, "metal",    1.825, 2.550),
"O,I":   (1, "covalent", 1.830, 1.868, 234),
'O,Tb':  (1, "metal",    2.200, 2.490),
"F,F":   (1, "covalent", 1.412, 1.661, 159),
"F,Na":  (1, "metal",    1.926, 2.181),
"F,Al":  (1, "metal",    1.575, 1.687),
"F,Mg":  (1, "metal",    1.732, 2.087),
"F,Si":  (1, "covalent", 1.552, 1.609, 565),
"F,P":   (1, "covalent", 1.548, 1.604),
"F,S":   (1, "covalent", 1.560, 1.627, 327),
"F,Cl":  (1, "covalent", 1.571, 1.697, 253),
"F,K":   (1, "metal",    1.895, 2.350),
"F,Ca":  (1, "metal",    1.952, 2.500),
"F,Sc":  (1, "metal",    1.788, 2.020),
"F,Cu":  (1, "metal",    1.745, 2.100),
"F,Ga":  (1, "metal",    1.713, 1.774),
"F,Ge":  (1, "metal",    1.684, 1.745),
"F,As":  (1, "covalent", 1.665, 1.736, 484),
"F,Se":  (1, "covalent", 1.682, 1.743),
"F,Br":  (1, "covalent", 1.703, 1.891, 237),
"F,Sb":  (1, "metal",    1.863, 2.100, 440),
"F,I":   (1, "covalent", 1.878, 2.000, 278),
"F,Xe":  (1, "covalent", 1.900, 2.035),
"Ne,Ne": (1, "covalent", 2.207, 4.067),
"Na,Na": (1, "metal",    2.994, 3.586),
"Na,Mg": (1, "metal",    3.323, 5.262),
"Na,Al": (1, "metal",    2.590, 3.202),
"Na,S":  (1, "metal",    1.678, 2.629),
"Na,Cl": (1, "metal",    2.390, 3.167),
"Na,K":  (1, "metal",    3.413, 4.322),
"Na,Br": (1, "metal",    2.420, 2.799),
"Na,I":  (1, "metal",    2.638, 2.757),
"Mg,Mg": (1, "metal",    2.846, 3.685),
"Mg,S":  (1, "metal",    2.015, 2.839),
"Mg,Cl": (1, "metal",    2.199, 2.366),
"Mg,Br": (1, "metal",    2.122, 2.393),
"Al,Al": (1, "metal",    2.414, 2.790),
"Al,P":  (1, "metal",    1.745, 2.400),
"Al,S":  (1, "metal",    1.785, 2.056),
"Al,Cl": (1, "metal",    2.092, 2.215),
"Al,Ga": (1, "metal",    1.766, 2.888),
"Al,Br": (1, "metal",    2.264, 2.412),
"Al,I":  (1, "metal",    2.456, 2.670),
"Si,Si": (1, "covalent", 1.950, 2.352, 226),
"Si,P":  (1, "covalent", 1.629, 2.138),
"Si,S":  (1, "covalent", 1.795, 2.000),
"Si,Cl": (1, "covalent", 2.008, 2.076, 381),
"Si,Se": (1, "covalent", 1.934, 2.077),
"Si,Br": (1, "covalent", 1.828, 2.235, 310),
"Si,I":  (1, "covalent", 2.430, 2.430, 234),
"P,P":   (1, "covalent", 1.657, 2.210, 201),
"P,S":   (1, "covalent", 1.760, 1.960),
"P,,S":  (2, "covalent", 1.860, 1.860, 335),
"P,Cl":  (1, "covalent", 1.841, 2.084, 326),
"P,Ga":  (1, "metal",    1.822, 2.450),
"P,As":  (1, "covalent", 1.766, 2.018),
"P,Se":  (1, "covalent", 1.857, 2.133),
"P,Br":  (1, "covalent", 2.095, 2.238),
"P,I":   (1, "covalent", 2.252, 2.563, 184),
"S,S":   (1, "covalent", 1.889, 2.110, 266),
"S,,S":  (2, "covalent", 1.890, 1.890, 418),
"S,Cl":  (1, "covalent", 1.975, 2.095, 253),
"S,Ca":  (1, "metal",    1.822, 2.596),
"S,Zn":  (1, "metal",    2.174, 2.469),
"S,Ga":  (1, "metal",    1.728, 2.127),
"S,Ge":  (1, "metal",    1.906, 2.051),
"S,As":  (1, "covalent", 1.952, 2.109),
"S,Se":  (1, "covalent", 1.896, 2.096),
"S,Br":  (1, "covalent", 2.052, 2.207, 218),
"S,Mo":  (1, "metal",    2.085, 2.434),
"Cl,Cl": (1, "covalent", 1.932, 2.255, 243),
"Cl,K":  (1, "metal",    2.667, 2.831),
"Cl,Ca": (1, "metal",    2.437, 2.655),
"Cl,Ti": (1, "metal",    2.170, 2.780),
"Cl,Cu": (1, "metal",    2.051, 2.603),
"Cl,Ga": (1, "metal",    2.078, 2.202),
"Cl,Ge": (1, "metal",    2.065, 2.193),
"Cl,As": (1, "covalent", 2.146, 2.238, 322),
"Cl,Se": (1, "covalent", 2.151, 2.236),
"Cl,Br": (1, "covalent", 2.064, 2.431, 218),
"Cl,Cs": (1, "metal",    3.510, 3.590),
"Cl,Cd": (1, "metal",    2.602, 3.430),
"Cl,Sb": (1, "metal",    2.320, 2.335, 315),
"Cl,I":  (1, "covalent", 2.192, 2.391, 208),
"Cl,Y":  (1, "metal",    2.585, 2.690),
"K,K":   (1, "metal",    2.808, 4.163),
"K,Br":  (1, "metal",    2.821, 2.996),
"K,I":   (1, "metal",    3.048, 3.048),
"Ca,Ca": (1, "metal",    3.396, 3.766),
"Ca,Br": (1, "metal",    2.579, 2.801),
"Cu,Cu": (1, "metal",    2.220, 2.440),
"Ga,Ga": (1, "metal",    1.733, 2.758),
"Ga,As": (1, "metal",    1.757, 2.623),
"Ga,Br": (1, "metal",    2.352, 2.433),
"Ge,Ge": (1, "metal",    2.190, 2.623),
"Ge,Se": (1, "metal",    2.105, 2.255),
"As,As": (1, "covalent", 2.103, 2.497, 146),
"As,Se": (1, "covalent", 2.085, 2.201),
"As,Br": (1, "covalent", 2.330, 2.330, 458),
"As,I":  (1, "covalent", 2.540, 2.540, 200),
"Se,Se": (1, "covalent", 2.151, 2.320),
"Se,Br": (1, "covalent", 2.197, 2.336),
"Br,Br": (1, "covalent", 2.213, 2.576, 193),
"Br,I":  (1, "covalent", 2.484, 2.568, 175),
"Cd,I":  (1, "matal",    2.711, 2.989),
"Sb,Sb": (1, "metal",    3.020, 3.350, 121),
"Te,Te": (1, "covalent", 2.557, 2.680),
"I,I":   (1, "covalent", 2.517, 2.734, 151),
"I,Bi":  (1, "metal",    2.929, 3.271),
'Vac':   (1, "covalent", 0.000, 0.000),
'Default': (1, "", 2.500, 2.500)
}



metals = ['Li','Be','Na','Mg','Al','K','Ca','Sc','Ti','V','Cr','Mn','Fe','Co','Ni','Cu',
          'Zn','Ga','Ge','Rb','Sr','Y','Zr','Nb','Mo','Tc','Ru','Rh','Pd','Ag','Cd','In',
          'Sn','Sb','Cs','Ba','La','Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er',
          'Tm','Yb','Lu','Hf','Ta','W','Re','Os','Ir','Pt','Au','Hg','Tl','Pb','Bi','Po',
          'Fr','Ra','Ac','Th','Pa','U','Np','Pu','Am','Cm','Bk','Cf','Es','Fm','Md','No',
          'Lr','Rf','Db','Sg','Bh','Hs','Mt','Rg','Cn','Nh','Fl','Mc','Lv']

 
# ------------------------------------------------------------------------------------
# ---------- Functional Groups Dictionary ----------
# store elements name and bonds connection information of the functional group
FUNCTIONAL_GROUPS = {
"Benzyl": {"Atoms":['C','C','C','C','C','C'],
           "Bonds":[(0,1),(1,2),(2,3),(3,4),(4,5),(5,0)],
           "Bond_Orders":[2,1,2,1,2,1]},
"Carboxyl": {"Atoms":['C','O','O'], "Bonds":[(0,1),(0,2)], "Bond_Orders":[2,1]},
"Hexatomic Ring": {"Atoms":['C','C','C','C','C','C'],
                   "Bonds":[(0,1),(1,2),(2,3),(3,4),(4,5),(5,0)],
                   "Bond_Orders":[1,1,1,1,1,1]},
}


# ------------------------------------------------------------------------------------
# ---------- Hermann-Mauguin Symbol Dictionary ----------
# key is Hall Symbol
# Crystal System, Symmetry Matrics are from DIAMOND software

SPACEGROUP_DEFAULTS = {
"P1":      ( 1,  "P 1",         "triclinic",     ['x,y,z',]),
"P-1":     ( 2,  "P -1",        "triclinic",     ['x,y,z', '-x,-y,-z']),
"P121":    ( 3,  "P 1 2 1",     "monoclinic",    ['x,y,z', '-x,y,-z']),
"P1211":   ( 4,  "P 1 21 1",    "monoclinic",    ['x,y,z', '-x,1/2+y,-z']),
"C121":    ( 5,  "C 1 2 1",     "monoclinic",    ['x,y,z', '-x,y,-z']),
"P1m1":    ( 6,  "P 1 m 1",     "monoclinic",    ['x,y,z', 'x,-y,z']),
"P1c1":    ( 7,  "P 1 c 1",     "monoclinic",    ['x,y,z', 'x,-y,1/2+z']),
"C1m1":    ( 8,  "C 1 m 1",     "monoclinic",    ['x,y,z', 'x,-y,z']),
"C1c1":    ( 9,  "C 1 c 1",     "monoclinic",    ['x,y,z', 'x,-y,1/2+z']),
"P12/m1":  (10,  "P 1 2/m 1",   "monoclinic",    ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z']),
"P121/m1": (11,  "P 1 21/m 1",  "monoclinic",    ['x,y,z', '-x,1/2+y,-z', '-x,-y,-z', 'x,1/2-y,z']),
"C12/m1":  (12,  "C 1 2/m 1",   "monoclinic",    ['x,y,z', '-x,y,-z', '-x,-y,-z', 'x,-y,z']),
"P12/c1":  (13,  "P 1 2/c 1",   "monoclinic",    ['x,y,z', '-x,y,1/2-z', '-x,-y,-z', 'x,-y,1/2+z']),
"P121/c1": (14,  "P 1 21/c 1",  "monoclinic",    ['x,y,z', '-x,1/2+y,1/2-z', '-x,-y,-z', 'x,1/2-y,1/2+z']),
"C12/c1":  (15,  "C 1 2/c 1",   "monoclinic",    ['x,y,z', '-x,y,1/2-z', '-x,-y,-z', 'x,-y,1/2+z']),
"P222":    (16,  "P 2 2 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z']),
"P2221":   (17,  "P 2 2 21",    "orthorhombic",  ['x,y,z', '-x,-y,1/2+z', 'x,-y,-z', '-x,y,1/2-z']),
"P21212":  (18,  "P 21 21 2",   "orthorhombic",  ['x,y,z', '-x,-y,z', '1/2+x,1/2-y,-z', '1/2-x,1/2+y,-z']),
"P212121": (19,  "P 21 21 21",  "orthorhombic",  ['x,y,z', '1/2-x,-y,1/2+z', '1/2+x,1/2-y,-z', '-x,1/2+y,1/2-z']),
"C2221":   (20,  "C 2 2 21",    "orthorhombic",  ['x,y,z', '-x,-y,1/2+z', 'x,-y,-z', '-x,y,1/2-z']),
"C222":    (21,  "C 2 2 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z']),
"F222":    (22,  "F 2 2 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z']),
"I222":    (23,  "I 2 2 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z']),
"I212121": (24,  "I 21 21 21",  "orthorhombic",  ['x,y,z', '-x,1/2-y,z', 'x,-y,1/2-z', '1/2-x,y,-z']),
"Pmm2":    (25,  "P m m 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z']),
"Pmc21":   (26,  "P m c 21",    "orthorhombic",  ['x,y,z', '-x,-y,1/2+z', '-x,y,z', 'x,-y,1/2+z']),
"Pcc2":    (27,  "P c c 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '-x,y,1/2+z', 'x,-y,1/2+z']),
"Pma2":    (28,  "P m a 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '1/2-x,y,z', '1/2+x,-y,z']),
"Pca21":   (29,  "P c a 21",    "orthorhombic",  ['x,y,z', '-x,-y,1/2+z', '1/2-x,y,1/2+z', '1/2+x,-y,z']),
"Pnc2":    (30,  "P n c 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '-x,1/2+y,1/2+z', 'x,1/2-y,1/2+z']),
"Pmn21":   (31,  "P m n 21",    "orthorhombic",  ['x,y,z', '1/2-x,-y,1/2+z', '-x,y,z', '1/2+x,-y,1/2+z']),
"Pba2":    (32,  "P b a 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '1/2-x,1/2+y,z', '1/2+x,1/2-y,z']),
"Pna21":   (33,  "P n a 21",    "orthorhombic",  ['x,y,z', '-x,-y,1/2+z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,z']),
"Pnn2":    (34,  "P n n 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z']),
"Cmm2":    (35,  "C m m 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z']),
"Cmc21":   (36,  "C m c 21",    "orthorhombic",  ['x,y,z', '-x,-y,1/2+z', '-x,y,z', 'x,-y,1/2+z']),
"Ccc2":    (37,  "C c c 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '-x,y,1/2+z', 'x,-y,1/2+z']),
"Amm2":    (38,  "A m m 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z']),
"Abm2":    (39,  "A b m 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '-x,y,1/2+z', 'x,-y,1/2+z']),
"Ama2":    (40,  "A m a 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '1/2-x,y,z', '1/2+x,-y,z']),
"Aba2":    (41,  "A b a 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '1/2-x,y,1/2+z', '1/2+x,-y,1/2+z']),
"Fmm2":    (42,  "F m m 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z']),
"Fdd2":    (43,  "F d d 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '1/4-x,1/4+y,1/4+z', '1/4+x,1/4-y,1/4+z']),
"Imm2":    (44,  "I m m 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '-x,y,z', 'x,-y,z']),
"Iba2":    (45,  "I b a 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '-x,y,1/2+z', 'x,-y,1/2+z']),
"Ima2":    (46,  "I m a 2",     "orthorhombic",  ['x,y,z', '-x,-y,z', '1/2-x,y,z', '1/2+x,-y,z']),
"Pmmm":    (47,  "P m m m",     "orthorhombic",  ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z']),
"Pnnn":    (48,  "P n n n",     "orthorhombic",  ['x,y,z', '1/2-x,1/2-y,1/2-z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '1/2+x,1/2+y,1/2-z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z']),
"Pccm":    (49,  "P c c m",     "orthorhombic",  ['x,y,z', '-x,-y,z', 'x,-y,1/2-z', '-x,y,1/2-z', '-x,-y,-z', 'x,y,-z', '-x,y,1/2+z', 'x,-y,1/2+z']),
"Pban":    (50,  "P b a n",     "orthorhombic",  ['x,y,z', '1/2-x,1/2-y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '1/2+x,1/2+y,-z', '1/2-x,1/2+y,z', '1/2+x,1/2-y,z']),
"Pmma":    (51,  "P m m a",     "orthorhombic",  ['x,y,z', '1/2-x,-y,z', '1/2+x,-y,-z', '-x,y,-z', '-x,-y,-z', '1/2+x,y,-z', '1/2-x,y,z', 'x,-y,z']),
"Pnna":    (52,  "P n n a",     "orthorhombic",  ['x,y,z', '1/2-x,-y,z', 'x,1/2-y,1/2-z', '1/2-x,1/2+y,1/2-z', '-x,-y,-z', '1/2+x,y,-z', '-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z']),
"Pmna":    (53,  "P m n a",     "orthorhombic",  ['x,y,z', '1/2-x,-y,1/2+z', 'x,-y,-z', '1/2-x,y,1/2-z', '-x,-y,-z', '1/2+x,y,1/2-z', '-x,y,z', '1/2+x,-y,1/2+z']),
"Pcca":    (54,  "P c c a",     "orthorhombic",  ['x,y,z', '1/2-x,-y,z', '1/2+x,-y,1/2-z', '-x,y,1/2-z', '-x,-y,-z', '1/2+x,y,-z', '1/2-x,y,1/2+z', 'x,-y,1/2+z']),
"Pbam":    (55,  "P b a m",     "orthorhombic",  ['x,y,z', '-x,-y,z', '1/2+x,1/2-y,-z', '1/2-x,1/2+y,-z', '-x,-y,-z', 'x,y,-z', '1/2-x,1/2+y,z', '1/2+x,1/2-y,z']),
"Pccn":    (56,  "P c c n",     "orthorhombic",  ['x,y,z', '1/2-x,1/2-y,z', '1/2+x,-y,1/2-z', '-x,1/2+y,1/2-z', '-x,-y,-z', '1/2+x,1/2+y,-z', '1/2-x,y,1/2+z', 'x,1/2-y,1/2+z']),
"Pbcm":    (57,  "P b c m",     "orthorhombic",  ['x,y,z', '-x,-y,1/2+z', 'x,1/2-y,-z', '-x,1/2+y,1/2-z', '-x,-y,-z', 'x,y,1/2-z', '-x,1/2+y,z', 'x,1/2-y,1/2+z']),
"Pnnm":    (58,  "P n n m",     "orthorhombic",  ['x,y,z', '-x,-y,z', '1/2+x,1/2-y,1/2-z', '1/2-x,1/2+y,1/2-z', '-x,-y,-z', 'x,y,-z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z']),
"Pmmn":    (59,  "P m m n",     "orthorhombic",  ['x,y,z', '1/2-x,1/2-y,-z', '-x,-y,z', '1/2+x,1/2-y,-z', '1/2-x,1/2+y,-z', '1/2+x,1/2+y,-z', '-x,y,z', 'x,-y,z']),
"Pbcn":    (60,  "P b c n",     "orthorhombic",  ['x,y,z', '1/2-x,1/2-y,1/2+z', '1/2+x,1/2-y,-z', '-x,y,1/2-z', '-x,-y,-z', '1/2+x,1/2+y,1/2-z', '1/2-x,1/2+y,z', 'x,-y,1/2+z']),
"Pbca":    (61,  "P b c a",     "orthorhombic",  ['x,y,z', '1/2-x,-y,1/2+z', '1/2+x,1/2-y,-z', '-x,1/2+y,1/2-z', '-x,-y,-z', '1/2+x,y,1/2-z', '1/2-x,1/2+y,z', 'x,1/2-y,1/2+z']),
"Pnma":    (62,  "P n m a",     "orthorhombic",  ['x,y,z', 'x,y,1/2-z', '-x,-y,1/2+z', '1/2+x,1/2-y,1/2+z', '1/2-x,1/2+y,1/2-z', '1/2-x,1/2+y,z', '1/2+x,1/2-y,-z', '-x,-y,-z']),
"Cmcm":    (63,  "C m c m",     "orthorhombic",  ['x,y,z', '-x,-y,1/2+z', 'x,-y,-z', '-x,y,1/2-z', '-x,-y,-z', 'x,y,1/2-z', '-x,y,z', 'x,-y,1/2+z']),
"Cmca":    (64,  "C m c a",     "orthorhombic",  ['x,y,z', '-x,1/2-y,1/2+z', 'x,-y,-z', '-x,1/2+y,1/2-z', '-x,-y,-z', 'x,1/2+y,1/2-z', '-x,y,z', 'x,1/2-y,1/2+z']),
"Cmmm":    (65,  "C m m m",     "orthorhombic",  ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z']),
"Cccm":    (66,  "C c c m",     "orthorhombic",  ['x,y,z', '-x,-y,z', 'x,-y,1/2-z', '-x,y,1/2-z', '-x,-y,-z', 'x,y,-z', '-x,y,1/2+z', 'x,-y,1/2+z']),
"Cmma":    (67,  "C m m a",     "orthorhombic",  ['x,y,z', '-x,1/2-y,z', 'x,-y,-z', '-x,1/2+y,-z', '-x,-y,-z', 'x,1/2+y,-z', '-x,y,z', 'x,1/2-y,z']),
"Ccca":    (68,  "C c c a",     "orthorhombic",  ['x,y,z', '-x,1/2-y,1/2-z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', 'x,1/2+y,1/2-z', '-x,1/2+y,1/2+z', 'x,1/2-y,1/2+z']),
"Fmmm":    (69,  "F m m m",     "orthorhombic",  ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z']),
"Fddd":    (70,  "F d d d",     "orthorhombic",  ['x,y,z', '1/4-x,1/4-y,1/4-z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '1/4+x,1/4+y,1/4-z', '1/4-x,1/4+y,1/4+z', '1/4+x,1/4-y,1/4+z']),
"Immm":    (71,  "I m m m",     "orthorhombic",  ['x,y,z', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '-x,-y,-z', 'x,y,-z', '-x,y,z', 'x,-y,z']),
"Ibam":    (72,  "I b a m",     "orthorhombic",  ['x,y,z', '-x,-y,z', 'x,-y,1/2-z', '-x,y,1/2-z', '-x,-y,-z', 'x,y,-z', '-x,y,1/2+z', 'x,-y,1/2+z']),
"Ibca":    (73,  "I b c a",     "orthorhombic",  ['x,y,z', '-x,1/2-y,z', 'x,-y,1/2-z', '1/2-x,y,-z', '-x,-y,-z', 'x,1/2+y,-z', '-x,y,1/2+z', '1/2+x,-y,z']),
"Imma":    (74,  "I m m a",     "orthorhombic",  ['x,y,z', '-x,1/2-y,z', 'x,-y,-z', '-x,1/2+y,-z', '-x,-y,-z', 'x,1/2+y,-z', '-x,y,z', 'x,1/2-y,z']),
"P4":      (75,  "P 4",         "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z']),
"P41":     (76,  "P 41",        "tetragonal",    ['x,y,z', '-y,x,1/4+z', '-x,-y,1/2+z', 'y,-x,3/4+z']),
"P42":     (77,  "P 42",        "tetragonal",    ['x,y,z', '-y,x,1/2+z', '-x,-y,z', 'y,-x,1/2+z']),
"P43":     (78,  "P 43",        "tetragonal",    ['x,y,z', '-y,x,3/4+z', '-x,-y,1/2+z', 'y,-x,1/4+z']),
"I4":      (79,  "I 4",         "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z']),
"I41":     (80,  "I 41",        "tetragonal",    ['x,y,z', '-y,1/2+x,1/4+z', '-x,-y,z', 'y,1/2-x,1/4+z']),
"P-4":     (81,  "P -4",        "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z']),
"I-4":     (82,  "I -4",        "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z']),
"P4/m":    (83,  "P 4/m",       "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z']),
"P42/m":   (84,  "P 42/m",      "tetragonal",    ['x,y,z', '-y,x,1/2+z', '-x,-y,z', 'y,-x,1/2+z', '-x,-y,-z', 'y,-x,1/2-z', 'x,y,-z', '-y,x,1/2-z']),
"P4/n":    (85,  "P 4/n",       "tetragonal",    ['x,y,z', '1/2-x,1/2-y,-z', '1/2-y,1/2+x,z', '-x,-y,z', '1/2+y,1/2-x,z', 'y,-x,-z', '-y,x,-z', '1/2+x,1/2+y,-z']),
"P42/n":   (86,  "P 42/n",      "tetragonal",    ['x,y,z', '1/2-x,1/2-y,1/2-z', '1/2-y,1/2+x,1/2+z', '-x,-y,z', '1/2+y,1/2-x,1/2+z', 'y,-x,-z', '-y,x,-z', '1/2+x,1/2+y,1/2-z']),
"I4/m":    (87,  "I 4/m",       "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z']),
"I41/a":   (88,  "I 41/a",      "tetragonal",    ['x,y,z', '-x,1/2-y,1/4-z', '-y,1/2+x,1/4+z', '-x,-y,z', 'y,1/2-x,1/4+z', 'y,-x,-z', '-y,x,-z', 'x,1/2+y,1/4-z']),
"P422":    (89,  "P 4 2 2",     "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', '-x,y,-z', 'y,x,-z', '-y,-x,-z']),
"P4212":   (90,  "P 4 21 2",    "tetragonal",    ['x,y,z', '1/2-y,1/2+x,z', '-x,-y,z', '1/2+y,1/2-x,z', '1/2+x,1/2-y,-z', '1/2-x,1/2+y,-z', 'y,x,-z', '-y,-x,-z']),
"P4122":   (91,  "P 41 2 2",    "tetragonal",    ['x,y,z', '-y,x,1/4+z', '-x,-y,1/2+z', 'y,-x,3/4+z', 'x,-y,1/2-z', '-x,y,-z', 'y,x,3/4-z', '-y,-x,1/4-z']),
"P41212":  (92,  "P 41 21 2",   "tetragonal",    ['x,y,z', '1/2-y,1/2+x,1/4+z', '-x,-y,1/2+z', '1/2+y,1/2-x,3/4+z', '1/2+x,1/2-y,3/4-z', '1/2-x,1/2+y,1/4-z', 'y,x,-z', '-y,-x,1/2-z']),
"P4222":   (93,  "P 42 2 2",    "tetragonal",    ['x,y,z', '-y,x,1/2+z', '-x,-y,z', 'y,-x,1/2+z', 'x,-y,-z', '-x,y,-z', 'y,x,1/2-z', '-y,-x,1/2-z']),
"P42212":  (94,  "P 42 21 2",   "tetragonal",    ['x,y,z', '1/2-y,1/2+x,1/2+z', '-x,-y,z', '1/2+y,1/2-x,1/2+z', '1/2+x,1/2-y,1/2-z', '1/2-x,1/2+y,1/2-z', 'y,x,-z', '-y,-x,-z']),
"P4322":   (95,  "P 43 2 2",    "tetragonal",    ['x,y,z', '-y,x,3/4+z', '-x,-y,1/2+z', 'y,-x,1/4+z', 'x,-y,1/2-z', '-x,y,-z', 'y,x,1/4-z', '-y,-x,3/4-z']),
"P43212":  (96,  "P 43 21 2",   "tetragonal",    ['x,y,z', '1/2-y,1/2+x,3/4+z', '-x,-y,1/2+z', '1/2+y,1/2-x,1/4+z', '1/2+x,1/2-y,1/4-z', '1/2-x,1/2+y,3/4-z', 'y,x,-z', '-y,-x,1/2-z']),
"I422":    (97,  "I 4 2 2",     "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', '-x,y,-z', 'y,x,-z', '-y,-x,-z']),
"I4122":   (98,  "I 41 2 2",    "tetragonal",    ['x,y,z', '-y,1/2+x,1/4+z', '-x,-y,z', 'y,1/2-x,1/4+z', 'x,1/2-y,1/4-z', '-x,1/2+y,1/4-z', 'y,x,-z', '-y,-x,-z']),
"P4mm":    (99,  "P 4 m m",     "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', 'x,-y,z', '-y,-x,z', 'y,x,z']),
"P4bm":    (100, "P 4 b m",     "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '1/2-x,1/2+y,z', '1/2+x,1/2-y,z', '1/2-y,1/2-x,z', '1/2+y,1/2+x,z']),
"P42cm":   (101, "P 42 c m",    "tetragonal",    ['x,y,z', '-y,x,1/2+z', '-x,-y,z', 'y,-x,1/2+z', '-x,y,1/2+z', 'x,-y,1/2+z', '-y,-x,z', 'y,x,z']),
"P42nm":   (102, "P 42 n m",    "tetragonal",    ['x,y,z', '1/2-y,1/2+x,1/2+z', '-x,-y,z', '1/2+y,1/2-x,1/2+z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z', '-y,-x,z', 'y,x,z']),
"P4cc":    (103, "P 4 c c",     "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,1/2+z', 'x,-y,1/2+z', '-y,-x,1/2+z', 'y,x,1/2+z']),
"P4nc":    (104, "P 4 n c",     "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z', '1/2-y,1/2-x,1/2+z', '1/2+y,1/2+x,1/2+z']),
"P42mc":   (105, "P 42 m c",    "tetragonal",    ['x,y,z', '-y,x,1/2+z', '-x,-y,z', 'y,-x,1/2+z', '-x,y,z', 'x,-y,z', '-y,-x,1/2+z', 'y,x,1/2+z']),
"P42bc":   (106, "P 42 b c",    "tetragonal",    ['x,y,z', '-y,x,1/2+z', '-x,-y,z', 'y,-x,1/2+z', '1/2-x,1/2+y,z', '1/2+x,1/2-y,z', '1/2-y,1/2-x,1/2+z', '1/2+y,1/2+x,1/2+z']),
"I4mm":    (107, "I 4 m m",     "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,z', 'x,-y,z', '-y,-x,z', 'y,x,z']),
"I4cm":    (108, "I 4 c m",     "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '-x,y,1/2+z', 'x,-y,1/2+z', '-y,-x,1/2+z', 'y,x,1/2+z']),
"I41md":   (109, "I 41 m d",    "tetragonal",    ['x,y,z', '-y,1/2+x,1/4+z', '-x,-y,z', 'y,1/2-x,1/4+z', '-x,y,z', 'x,-y,z', '-y,1/2-x,1/4+z', 'y,1/2+x,1/4+z']),
"I41cd":   (110, "I 41 c d",    "tetragonal",    ['x,y,z', '-y,1/2+x,1/4+z', '-x,-y,z', 'y,1/2-x,1/4+z', '-x,y,1/2+z', 'x,-y,1/2+z', '1/2-y,-x,1/4+z', '1/2+y,x,1/4+z']),
"P42m":    (111, "P 4 2 m",     "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-x,y,-z', '-y,-x,z', 'y,x,z']),
"P-42c":   (112, "P -4 2 c",    "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,1/2-z', '-x,y,1/2-z', '-y,-x,1/2+z', 'y,x,1/2+z']),
"P-421m":  (113, "P -4 21 m",   "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '1/2+x,1/2-y,-z', '1/2-x,1/2+y,-z', '1/2-y,1/2-x,z', '1/2+y,1/2+x,z']),
"P-421c":  (114, "P -4 21 c",   "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '1/2+x,1/2-y,1/2-z', '1/2-x,1/2+y,1/2-z', '1/2-y,1/2-x,1/2+z', '1/2+y,1/2+x,1/2+z']),
"P-4m2":   (115, "P -4 m 2",    "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'y,x,-z', '-y,-x,-z', '-x,y,z', 'x,-y,z']),
"P-4c2":   (116, "P -4 c 2",    "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'y,x,1/2-z', '-y,-x,1/2-z', '-x,y,1/2+z', 'x,-y,1/2+z']),
"P-4b2":   (117, "P -4 b 2",    "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '1/2+y,1/2+x,-z', '1/2-y,1/2-x,-z', '1/2-x,1/2+y,z', '1/2+x,1/2-y,z']),
"P-4n2":   (118, "P -4 n 2",    "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '1/2+y,1/2+x,1/2-z', '1/2-y,1/2-x,1/2-z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z']),
"I-4m2":   (119, "I -4 m 2",    "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'y,x,-z', '-y,-x,-z', '-x,y,z', 'x,-y,z']),
"I-4c2":   (120, "I -4 c 2",    "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'y,x,1/2-z', '-y,-x,1/2-z', '-x,y,1/2+z', 'x,-y,1/2+z']),
"I-42m":   (121, "I -4 2 m",    "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,-y,-z', '-x,y,-z', '-y,-x,z', 'y,x,z']),
"I-42d":   (122, "I -4 2 d",    "tetragonal",    ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', 'x,1/2-y,1/4-z', '-x,1/2+y,1/4-z', '-y,1/2-x,1/4+z', 'y,1/2+x,1/4+z', '1/2+x,1/2+y,1/2+z', '1/2-x,1/2-y,1/2+z', '1/2+y,1/2-x,1/2-z', '1/2-y,1/2+x,1/2-z', '1/2+x,-y,3/4-z', '1/2-x,y,3/4-z','1/2+y,x,3/4+z', '1/2-y,-x,3/4+z']),
"P4/mmm":  (123, "P 4/m m m",   "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', '-x,y,-z', 'y,x,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', 'x,-y,z', '-y,-x,z', 'y,x,z']),
"P4/mcc":  (124, "P 4/m c c",   "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,1/2-z', '-x,y,1/2-z', 'y,x,1/2-z', '-y,-x,1/2-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,1/2+z', 'x,-y,1/2+z', '-y,-x,1/2+z', 'y,x,1/2+z']),
"P4/nbm":  (125, "P 4/n b m",   "tetragonal",    ['x,y,z', '1/2-x,1/2-y,-z', '-y,x,z', '-x,-y,z', 'y,-x,z', '1/2+y,1/2-x,-z', '1/2-y,1/2+x,-z', 'x,-y,-z', '-x,y,-z', 'y,x,-z', '-y,-x,-z', '1/2+x,1/2+y,-z', '1/2-x,1/2+y,z', '1/2+x,1/2-y,z', '1/2-y,1/2-x,z', '1/2+y,1/2+x,z']),
"P4/nnc":  (126, "P 4/n n c",   "tetragonal",    ['x,y,z', '1/2-x,1/2-y,1/2-z', '-y,x,z', '-x,-y,z', 'y,-x,z', '1/2+y,1/2-x,1/2-z', '1/2-y,1/2+x,1/2-z', 'x,-y,-z', '-x,y,-z', 'y,x,-z', '-y,-x,-z', '1/2+x,1/2+y,1/2-z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z', '1/2-y,1/2-x,1/2+z', '1/2+y,1/2+x,1/2+z']),
"P4/mbm":  (127, "P 4/m b m",   "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '1/2+x,1/2-y,-z', '1/2-x,1/2+y,-z', '1/2+y,1/2+x,-z', '1/2-y,1/2-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '1/2-x,1/2+y,z', '1/2+x,1/2-y,z', '1/2-y,1/2-x,z', '1/2+y,1/2+x,z']),
"P4/mnc":  (128, "P 4/m n c",   "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', '1/2+x,1/2-y,1/2-z', '1/2-x,1/2+y,1/2-z', '1/2+y,1/2+x,1/2-z', '1/2-y,1/2-x,1/2-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z', '1/2-y,1/2-x,1/2+z', '1/2+y,1/2+x,1/2+z']),
"P4/nmm":  (129, "P 4/n m m",   "tetragonal",    ['x,y,z', '1/2-x,1/2-y,-z', '1/2-y,1/2+x,z', '-x,-y,z', '1/2+y,1/2-x,z', 'y,-x,-z', '-y,x,-z', '1/2+x,1/2-y,-z', '1/2-x,1/2+y,-z', 'y,x,-z', '-y,-x,-z', '1/2+x,1/2+y,-z', '-x,y,z', 'x,-y,z', '1/2-y,1/2-x,z', '1/2+y,1/2+x,z']),
"P4/ncc":  (130, "P 4/n c c",   "tetragonal",    ['x,y,z', '1/2-x,1/2-y,-z', '1/2-y,1/2+x,z', '-x,-y,z', '1/2+y,1/2-x,z', 'y,-x,-z', '-y,x,-z', '1/2+x,1/2-y,1/2-z', '1/2-x,1/2+y,1/2-z', 'y,x,1/2-z', '-y,-x,1/2-z', '1/2+x,1/2+y,-z', '-x,y,1/2+z', 'x,-y,1/2+z', '1/2-y,1/2-x,1/2+z', '1/2+y,1/2+x,1/2+z']),
"P42/mmc": (131, "P 42/m m c",  "tetragonal",    ['x,y,z', '-y,x,1/2+z', '-x,-y,z', 'y,-x,1/2+z', 'x,-y,-z', '-x,y,-z', 'y,x,1/2-z', '-y,-x,1/2-z', '-x,-y,-z', 'y,-x,1/2-z', 'x,y,-z', '-y,x,1/2-z', '-x,y,z', 'x,-y,z', '-y,-x,1/2+z', 'y,x,1/2+z']),
"P42/mcm": (132, "P 42/m c m",  "tetragonal",    ['x,y,z', '-y,x,1/2+z', '-x,-y,z', 'y,-x,1/2+z', 'x,-y,1/2-z', '-x,y,1/2-z', 'y,x,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,1/2-z', 'x,y,-z', '-y,x,1/2-z', '-x,y,1/2+z', 'x,-y,1/2+z', '-y,-x,z', 'y,x,z']),
"P42/nbc": (133, "P 42/n b c",  "tetragonal",    ['x,y,z', '1/2-x,1/2-y,1/2-z', '1/2-y,1/2+x,1/2+z', '-x,-y,z', '1/2+y,1/2-x,1/2+z', 'y,-x,-z', '-y,x,-z', 'x,-y,1/2-z', '-x,y,1/2-z', '1/2+y,1/2+x,-z', '1/2-y,1/2-x,-z', '1/2+x,1/2+y,1/2-z', '1/2-x,1/2+y,z', '1/2+x,1/2-y,z', '-y,-x,1/2+z', 'y,x,1/2+z']),
"P42/nnm": (134, "P 42/m n m",  "tetragonal",    ['x,y,z', '1/2-x,1/2-y,1/2-z', '1/2-y,1/2+x,1/2+z', '-x,-y,z', '1/2+y,1/2-x,1/2+z', 'y,-x,-z', '-y,x,-z', 'x,-y,-z', '-x,y,-z', '1/2+y,1/2+x,1/2-z', '1/2-y,1/2-x,1/2-z', '1/2+x,1/2+y,1/2-z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z', '-y,-x,z', 'y,x,z']),
"P42/mbc": (135, "P 42/m b c",  "tetragonal",    ['x,y,z', '-y,x,1/2+z', '-x,-y,z', 'y,-x,1/2+z', '1/2+x,1/2-y,-z', '1/2-x,1/2+y,-z', '1/2+y,1/2+x,1/2-z', '1/2-y,1/2-x,1/2-z', '-x,-y,-z', 'y,-x,1/2-z', 'x,y,-z', '-y,x,1/2-z', '1/2-x,1/2+y,z', '1/2+x,1/2-y,z', '1/2-y,1/2-x,1/2+z', '1/2+y,1/2+x,1/2+z']),
"P42/mnm": (136, "P 42/n n m",  "tetragonal",    ['x,y,z', '1/2-y,1/2+x,1/2+z', '-x,-y,z', '1/2+y,1/2-x,1/2+z', '1/2+x,1/2-y,1/2-z', '1/2-x,1/2+y,1/2-z', 'y,x,-z', '-y,-x,-z', '-x,-y,-z', '1/2+y,1/2-x,1/2-z', 'x,y,-z', '1/2-y,1/2+x,1/2-z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z', '-y,-x,z', 'y,x,z']),
"P42/nmc": (137, "P 42/n m c",  "tetragonal",    ['x,y,z', '1/2-x,1/2-y,1/2-z', '1/2-y,1/2+x,1/2+z', '-x,-y,z', '1/2+y,1/2-x,1/2+z', 'y,-x,-z', '-y,x,-z', '1/2+x,1/2-y,1/2-z', '1/2-x,1/2+y,1/2-z', 'y,x,-z', '-y,-x,-z', '1/2+x,1/2+y,1/2-z', '-x,y,z', 'x,-y,z', '1/2-y,1/2-x,1/2+z', '1/2+y,1/2+x,1/2+z']),
"P42/ncm": (138, "P 42/n c m",  "tetragonal",    ['x,y,z', '1/2-x,1/2-y,1/2-z', '1/2-y,1/2+x,1/2+z', '-x,-y,z', '1/2+y,1/2-x,1/2+z', 'y,-x,-z', '-y,x,-z', '1/2+x,1/2-y,-z', '1/2-x,1/2+y,-z', 'y,x,1/2-z', '-y,-x,1/2-z', '1/2+x,1/2+y,1/2-z', '-x,y,1/2+z', 'x,-y,1/2+z', '1/2-y,1/2-x,z', '1/2+y,1/2+x,z']),
"I4/mmm":  (139, "I 4/m m m",   "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,-z', '-x,y,-z', 'y,x,-z', '-y,-x,-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,z', 'x,-y,z', '-y,-x,z', 'y,x,z']),
"I4/mcm":  (140, "I 4/m c m",   "tetragonal",    ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-y,1/2-z', '-x,y,1/2-z', 'y,x,1/2-z', '-y,-x,1/2-z', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,y,1/2+z', 'x,-y,1/2+z', '-y,-x,1/2+z', 'y,x,1/2+z']),
"I41/amd": (141, "I 41/a m d",  "tetragonal",    ['x,y,z', '-x+1/2,-y+1/2,z+1/2', '-y,x+1/2,z+1/4', 'y+1/2,-x,z+3/4', '-x+1/2,y,-z+3/4', 'x,-y+1/2,-z+1/4', 'y+1/2,x+1/2,-z+1/2', '-y,-x,-z', '-x,-y+1/2,-z+1/4', 'x+1/2,y,-z+3/4', 'y,-x,-z', '-y+1/2,x+1/2,-z+1/2', 'x+1/2,-y+1/2,z+1/2', '-x,y,z', '-y+1/2,-x,z+3/4', 'y,x+1/2,z+1/4', 'x+1/2,y+1/2,z+1/2', '-x,-y,z', '-y+1/2,x,z+3/4', 'y,-x+1/2,z+1/4', '-x,y+1/2,-z+1/4', 'x+1/2,-y,-z+3/4', 'y,x,-z', '-y+1/2,-x+1/2,-z+1/2', '-x+1/2,-y,-z+3/4', 'x,y+1/2,-z+1/4', 'y+1/2,-x+1/2,-z+1/2', '-y,x,-z', 'x,-y,z', '-x+1/2,y+1/2,z+1/2', '-y,-x+1/2,z+1/4', 'y+1/2,x,z+3/4']),
"I41/acd": (142, "I 41/a c d",  "tetragonal",    ['x,y,z', '-x,1/2-y,1/4-z', '-y,1/2+x,1/4+z', '-x,-y,z', 'y,1/2-x,1/4+z', 'y,-x,-z', '-y,x,-z', '1/2+x,-y,1/4-z', '1/2-x,y,1/4-z', 'y,x,1/2-z', '-y,-x,1/2-z', 'x,1/2+y,1/4-z', '-x,y,1/2+z', 'x,-y,1/2+z', '1/2-y,-x,1/4+z', '1/2+y,x,1/4+z']),
"P3":      (143, "P 3",         "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z']),
"P31":     (144, "P 31",        "trigonal",      ['x,y,z', '-y,x-y,1/3+z', '-x+y,-x,2/3+z']),
"P32":     (145, "P 32",        "trigonal",      ['x,y,z', '-y,x-y,2/3+z', '-x+y,-x,1/3+z']),
"R3":      (146, "R 3",         "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z']),
"P-3":     (147, "P -3",        "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z']),
"R-3":     (148, "R -3",        "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z']),
"P312":    (149, "P 3 1 2",     "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', '-x+y,y,-z', 'x,x-y,-z']),
"P321":    (150, "P 3 2 1",     "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'x-y,-y,-z', '-x,-x+y,-z', 'y,x,-z']),
"P3112":   (151, "P 31 1 2",    "trigonal",      ['x,y,z', '-y,x-y,1/3+z', '-x+y,-x,2/3+z', '-y,-x,2/3-z', '-x+y,y,1/3-z', 'x,x-y,-z']),
"P3121":   (152, "P 31 2 1",    "trigonal",      ['x,y,z', '-y,x-y,1/3+z', '-x+y,-x,2/3+z', 'x-y,-y,2/3-z', '-x,-x+y,1/3-z', 'y,x,-z']),
"P3212":   (153, "P 32 1 2",    "trigonal",      ['x,y,z', '-y,x-y,2/3+z', '-x+y,-x,1/3+z', '-y,-x,1/3-z', '-x+y,y,2/3-z', 'x,x-y,-z']),
"P3221":   (154, "P 32 2 1",    "trigonal",      ['x,y,z', '-y,x-y,2/3+z', '-x+y,-x,1/3+z', 'x-y,-y,1/3-z', '-x,-x+y,2/3-z', 'y,x,-z']),
"R32":     (155, "R 32",        "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'x-y,-y,-z', '-x,-x+y,-z', 'y,x,-z']),
"P3m1":    (156, "P 3 m 1",     "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x+y,y,z', 'x,x-y,z', '-y,-x,z']),
"P31m":    (157, "P 3 1 m",     "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,z', 'x-y,-y,z', '-x,-x+y,z']),
"P3c1":    (158, "P 3 c 1",     "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x+y,y,1/2+z', 'x,x-y,1/2+z', '-y,-x,1/2+z']),
"P31c":    (159, "P 3 1 c",     "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,1/2+z', 'x-y,-y,1/2+z', '-x,-x+y,1/2+z']),
"R3m":     (160, "R 3 m",       "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x+y,y,z', 'x,x-y,z', '-y,-x,z']),
"R3c":     (161, "R 3 c",       "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-x+y,y,1/2+z', 'x,x-y,1/2+z', '-y,-x,1/2+z']),
"P-31m":   (162, "P -3 1 m",    "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,-z', '-x+y,y,-z', 'x,x-y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,z', 'x-y,-y,z', '-x,-x+y,z']),
"P-31c":   (163, "P -3 1 c",    "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', '-y,-x,1/2-z', '-x+y,y,1/2-z', 'x,x-y,1/2-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', 'y,x,1/2+z', 'x-y,-y,1/2+z', '-x,-x+y,1/2+z']),
"P-3m1":   (164, "P -3 m 1",    "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'x-y,-y,-z', '-x,-x+y,-z', 'y,x,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-x+y,y,z', 'x,x-y,z', '-y,-x,z']),
"P-3c1":   (165, "P -3 c 1",    "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'x-y,-y,1/2-z', '-x,-x+y,1/2-z', 'y,x,1/2-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-x+y,y,1/2+z', 'x,x-y,1/2+z', '-y,-x,1/2+z']),
"R-3m":    (166, "R -3 m",      "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'y,x,-z', 'x-y,-y,-z', '-x,-x+y,-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-y,-x,z', '-x+y,y,z', 'x,x-y,z', 'x+2/3,y+1/3,z+1/3', '-y+2/3,x-y+1/3,z+1/3', '-x+y+2/3,-x+1/3,z+1/3', 'y+2/3,x+1/3,-z+1/3', 'x-y+2/3,-y+1/3,-z+1/3', '-x+2/3,-x+y+1/3,-z+1/3', '-x+2/3,-y+1/3,-z+1/3', 'y+2/3,-x+y+1/3,-z+1/3', 'x-y+2/3,x+1/3,-z+1/3', '-y+2/3,-x+1/3,z+1/3', '-x+y+2/3,y+1/3,z+1/3', 'x+2/3,x-y+1/3,z+1/3', 'x+1/3,y+2/3,z+2/3', '-y+1/3,x-y+2/3,z+2/3', '-x+y+1/3,-x+2/3,z+2/3', 'y+1/3,x+2/3,-z+2/3', 'x-y+1/3,-y+2/3,-z+2/3', '-x+1/3,-x+y+2/3,-z+2/3', '-x+1/3,-y+2/3,-z+2/3', 'y+1/3,-x+y+2/3,-z+2/3', 'x-y+1/3,x+2/3,-z+2/3', '-y+1/3,-x+2/3,z+2/3', '-x+y+1/3,y+2/3,z+2/3', 'x+1/3,x-y+2/3,z+2/3']),
"R-3c":    (167, "R -3 c",      "trigonal",      ['x,y,z', '-y,x-y,z', '-x+y,-x,z', 'x-y,-y,1/2-z', '-x,-x+y,1/2-z', 'y,x,1/2-z', '-x,-y,-z', 'y,-x+y,-z', 'x-y,x,-z', '-x+y,y,1/2+z', 'x,x-y,1/2+z', '-y,-x,1/2+z']),
"P6":      (168, "P 6",         "hexagonal",     ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z']),
"P61":     (169, "P 61",        "hexagonal",     ['x,y,z', 'x-y,x,1/6+z', '-y,x-y,1/3+z', '-x,-y,1/2+z', '-x+y,-x,2/3+z', 'y,-x+y,5/6+z']),
"P65":     (170, "P 65",        "hexagonal",     ['x,y,z', 'x-y,x,5/6+z', '-y,x-y,2/3+z', '-x,-y,1/2+z', '-x+y,-x,1/3+z', 'y,-x+y,1/6+z']),
"P62":     (171, "P 62",        "hexagonal",     ['x,y,z', 'x-y,x,1/3+z', '-y,x-y,2/3+z', '-x,-y,z', '-x+y,-x,1/3+z', 'y,-x+y,2/3+z']),
"P64":     (172, "P 64",        "hexagonal",     ['x,y,z', 'x-y,x,2/3+z', '-y,x-y,1/3+z', '-x,-y,z', '-x+y,-x,2/3+z', 'y,-x+y,1/3+z']),
"P63":     (173, "P 63",        "hexagonal",     ['x,y,z', 'x-y,x,1/2+z', '-y,x-y,z', '-x,-y,1/2+z', '-x+y,-x,z', 'y,-x+y,1/2+z']),
"P-6":     (174, "P -6",        "hexagonal",     ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z']),
"P6/m":    (175, "P 6/m",       "hexagonal",     ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z']),
"P63/m":   (176, "P 63/m",      "hexagonal",     ['x,y,z', 'x-y,x,1/2+z', '-y,x-y,z', '-x,-y,1/2+z', '-x+y,-x,z', 'y,-x+y,1/2+z', '-x,-y,-z', '-x+y,-x,1/2-z', 'y,-x+y,-z', 'x,y,1/2-z', 'x-y,x,-z', '-y,x-y,1/2-z']),
"P622":    (177, "P 6 2 2",     "hexagonal",     ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'x-y,-y,-z', '-x,-x+y,-z', 'y,x,-z', '-y,-x,-z', '-x+y,y,-z', 'x,x-y,-z']),
"P6122":   (178, "P 61 2 2",    "hexagonal",     ['x,y,z', 'x-y,x,1/6+z', '-y,x-y,1/3+z', '-x,-y,1/2+z', '-x+y,-x,2/3+z', 'y,-x+y,5/6+z', 'x-y,-y,-z', '-x,-x+y,2/3-z', 'y,x,1/3-z', '-y,-x,5/6-z', '-x+y,y,1/2-z', 'x,x-y,1/6-z']),
"P6522":   (179, "P 65 2 2",    "hexagonal",     ['x,y,z', 'x-y,x,5/6+z', '-y,x-y,2/3+z', '-x,-y,1/2+z', '-x+y,-x,1/3+z', 'y,-x+y,1/6+z', 'x-y,-y,-z', '-x,-x+y,1/3-z', 'y,x,2/3-z', '-y,-x,1/6-z', '-x+y,y,1/2-z', 'x,x-y,5/6-z']),
"P6222":   (180, "P 62 2 2",    "hexagonal",     ['x,y,z', 'x-y,x,1/3+z', '-y,x-y,2/3+z', '-x,-y,z', '-x+y,-x,1/3+z', 'y,-x+y,2/3+z', 'x-y,-y,-z', '-x,-x+y,1/3-z', 'y,x,2/3-z', '-y,-x,2/3-z', '-x+y,y,-z', 'x,x-y,1/3-z']),
"P6422":   (181, "P 64 2 2",    "hexagonal",     ['x,y,z', 'x-y,x,2/3+z', '-y,x-y,1/3+z', '-x,-y,z', '-x+y,-x,2/3+z', 'y,-x+y,1/3+z', 'x-y,-y,-z', '-x,-x+y,2/3-z', 'y,x,1/3-z', '-y,-x,1/3-z', '-x+y,y,-z', 'x,x-y,2/3-z']),
"P6322":   (182, "P 63 2 2",    "hexagonal",     ['x,y,z', 'x-y,x,1/2+z', '-y,x-y,z', '-x,-y,1/2+z', '-x+y,-x,z', 'y,-x+y,1/2+z', 'x-y,-y,-z', '-x,-x+y,-z', 'y,x,-z', '-y,-x,1/2-z', '-x+y,y,1/2-z', 'x,x-y,1/2-z']),
"P6mm":    (183, "P 6 m m",     "hexagonal",     ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x+y,y,z', 'x,x-y,z', '-y,-x,z', 'y,x,z', 'x-y,-y,z', '-x,-x+y,z']),
"P6cc":    (184, "P 6 c c",     "hexagonal",     ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', '-x+y,y,1/2+z', 'x,x-y,1/2+z', '-y,-x,1/2+z', 'y,x,1/2+z', 'x-y,-y,1/2+z', '-x,-x+y,1/2+z']),
"P63cm":   (185, "P 63 c m",    "hexagonal",     ['x,y,z', 'x-y,x,1/2+z', '-y,x-y,z', '-x,-y,1/2+z', '-x+y,-x,z', 'y,-x+y,1/2+z', '-x+y,y,1/2+z', 'x,x-y,1/2+z', '-y,-x,1/2+z', 'y,x,z', 'x-y,-y,z', '-x,-x+y,z']),
"P63mc":   (186, "P 63 m c",    "hexagonal",     ['x,y,z', 'x-y,x,1/2+z', '-y,x-y,z', '-x,-y,1/2+z', '-x+y,-x,z', 'y,-x+y,1/2+z', '-x+y,y,z', 'x,x-y,z', '-y,-x,z', 'y,x,1/2+z', 'x-y,-y,1/2+z', '-x,-x+y,1/2+z']),
"P-6m2":   (187, "P -6 m 2",    "hexagonal",     ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', '-y,-x,-z', '-x+y,y,-z', 'x,x-y,-z', '-x+y,y,z', 'x,x-y,z', '-y,-x,z']),
"P-6c2":   (188, "P -6 c 2",    "hexagonal",     ['x,y,z', '-x+y,-x,1/2-z', '-y,x-y,z', 'x,y,1/2-z', '-x+y,-x,z', '-y,x-y,1/2-z', '-y,-x,-z', '-x+y,y,-z', 'x,x-y,-z', '-x+y,y,1/2+z', 'x,x-y,1/2+z', '-y,-x,1/2+z']),
"P-62m":   (189, "P -6 2 m",    "hexagonal",     ['x,y,z', '-x+y,-x,-z', '-y,x-y,z', 'x,y,-z', '-x+y,-x,z', '-y,x-y,-z', 'x-y,-y,-z', '-x,-x+y,-z', 'y,x,-z', 'y,x,z', 'x-y,-y,z', '-x,-x+y,z']),
"P-62c":   (190, "P -6 2 c",    "hexagonal",     ['x,y,z', '-x+y,-x,1/2-z', '-y,x-y,z', 'x,y,1/2-z', '-x+y,-x,z', '-y,x-y,1/2-z', 'x-y,-y,-z', '-x,-x+y,-z', 'y,x,-z', 'y,x,1/2+z', 'x-y,-y,1/2+z', '-x,-x+y,1/2+z']),
"P6/mmm":  (191, "P 6/m m m",   "hexagonal",     ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'x-y,-y,-z', '-x,-x+y,-z', 'y,x,-z', '-y,-x,-z', '-x+y,y,-z', 'x,x-y,-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', '-x+y,y,z', 'x,x-y,z', '-y,-x,z', 'y,x,z', 'x-y,-y,z', '-x,-x+y,z',]),
"P6/mcc":  (192, "P 6/m c c",   "hexagonal",     ['x,y,z', 'x-y,x,z', '-y,x-y,z', '-x,-y,z', '-x+y,-x,z', 'y,-x+y,z', 'x-y,-y,1/2-z', '-x,-x+y,1/2-z', 'y,x,1/2-z', '-y,-x,1/2-z', '-x+y,y,1/2-z', 'x,x-y,1/2-z', '-x,-y,-z', '-x+y,-x,-z', 'y,-x+y,-z', 'x,y,-z', 'x-y,x,-z', '-y,x-y,-z', '-x+y,y,1/2+z', 'x,x-y,1/2+z', '-y,-x,1/2+z', 'y,x,1/2+z', 'x-y,-y,1/2+z', '-x,-x+y,1/2+z']),
"P6/mcm":  (193, "P 6/m c m",   "hexagonal",     ['x,y,z', 'x-y,x,1/2+z', '-y,x-y,z', '-x,-y,1/2+z', '-x+y,-x,z', 'y,-x+y,1/2+z', 'x-y,-y,1/2-z', '-x,-x+y,1/2-z', 'y,x,1/2-z', '-y,-x,-z', '-x+y,y,1/2-z', 'x,x-y,-z', '-x,-y,-z', '-x+y,-x,1/2-z', 'y,-x+y,-z', 'x,y,1/2-z', 'x-y,x,-z', '-y,x-y,1/2-z', '-x+y,y,1/2+z', 'x,x-y,1/2+z', '-y,-x,1/2+z', 'y,x,z', 'x-y,-y,1/2+z', '-x,-x+y,z']),
"P6/mmc":  (194, "P 6/m m c",   "hexagonal",     ['x,y,z', 'x-y,x,1/2+z', '-y,x-y,z', '-x,-y,1/2+z', '-x+y,-x,z', 'y,-x+y,1/2+z', 'x-y,-y,-z', '-x,-x+y,-z', 'y,x,-z', '-y,-x,1/2-z', '-x+y,y,1/2-z', 'x,x-y,1/2-z', '-x,-y,-z', '-x+y,-x,1/2-z', 'y,-x+y,-z', 'x,y,1/2-z', 'x-y,x,-z', '-y,x-y,-z', '-x+y,y,z', 'x,x-y,z', '-y,-x,z', 'y,x,1/2+z', 'x-y,-y,1/2+z', '-x,-x+y,1/2+z']),
"P23":     (195, "P 2 3",       "cubic",         ['x,y,z', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '-x,-y,z', 'x,-y,-z','-x,y,-z']),
"F23":     (196, "F 2 3",       "cubic",         ['x,y,z', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '-x,-y,z', 'x,-y,-z','-x,y,-z']),
"I23":     (197, "I 2 3",       "cubic",         ['x,y,z', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '-x,-y,z', 'x,-y,-z','-x,y,-z']),
"P213":    (198, "P 21 3",      "cubic",         ['x,y,z', 'z,x,y', 'y,z,x', '1/2-y,-z,1/2+x', '1/2+z,1/2-x,-y', '-y,1/2+z,1/2-x', '1/2-z,-x,1/2+y', '-z,1/2+x,1/2-y', '1/2+y,1/2-z,-x', '1/2-x,-y,1/2+z', '1/2+x,1/2-y,-z','-x,1/2+y,1/2-z']),
"I213":    (199, "I 21 3",      "cubic",         ['x,y,z', 'z,x,y', 'y,z,x', '-y,1/2-z,x', 'z,-x,1/2-y', '1/2-y,z,-x', '-z,1/2-x,y', '1/2-z,x,-y', 'y,-z,1/2-x', '-x,1/2-y,z', 'x,-y,1/2-z','1/2-x,y,-z']),
"Pm-3":    (200, "P m -3",      "cubic",         ['x,y,z', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '-x,-y,z', 'x,-y,-z','-x,y,-z', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,z,-x', '-z,x,y', 'y,-z,x', 'z,x,-y', 'z,-x,y', '-y,z,x', 'x,y,-z', '-x,y,z', 'x,-y,z']),
"Pn-3":    (201, "P n -3",      "cubic",         ['x,y,z', '1/2-x,1/2-y,1/2-z', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '1/2-z,1/2-x,1/2-y', '1/2-y,1/2-z,1/2-x', '1/2+y,1/2+z,1/2-x', '1/2-z,1/2+x,1/2+y', '1/2+y,1/2-z,1/2+x', '1/2+z,1/2+x,1/2-y', '1/2+z,1/2-x,1/2+y', '1/2-y,1/2+z,1/2+x', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '1/2+x,1/2+y,1/2-z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z']),
"Fm3":     (202, "F m 3",       "cubic",         ['x,y,z', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '-x,-y,z', 'x,-y,-z','-x,y,-z', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,z,-x', '-z,x,y', 'y,-z,x', 'z,x,-y', 'z,-x,y', '-y,z,x', 'x,y,-z', '-x,y,z', 'x,-y,z']),
"Fd-3":    (203, "F d -3",      "cubic",         ['x,y,z', '1/4-x,1/4-y,1/4-z', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '1/4-z,1/4-x,1/4-y', '1/4-y,1/4-z,1/4-x', '1/4+y,1/4+z,1/4-x', '1/4-z,1/4+x,1/4+y', '1/4+y,1/4-z,1/4+x', '1/4+z,1/4+x,1/4-y', '1/4+z,1/4-x,1/4+y', '1/4-y,1/4+z,1/4+x', '-x,-y,z', 'x,-y,-z', '-x,y,-z', '1/4+x,1/4+y,1/4-z', '1/4-x,1/4+y,1/4+z', '1/4+x,1/4-y,1/4+z']),
"Im-3":    (204, "I m -3",      "cubic",         ['x,y,z', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '-x,-y,z', 'x,-y,-z','-x,y,-z', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,z,-x', '-z,x,y', 'y,-z,x', 'z,x,-y', 'z,-x,y', '-y,z,x', 'x,y,-z', '-x,y,z', 'x,-y,z']),
"Pa-3":    (205, "P a -3",      "cubic",         ['x,y,z', 'z,x,y', 'y,z,x', '1/2-y,-z,1/2+x', '1/2+z,1/2-x,-y', '-y,1/2+z,1/2-x', '1/2-z,-x,1/2+y', '-z,1/2+x,1/2-y', '1/2+y,1/2-z,-x', '1/2-x,-y,1/2+z', '1/2+x,1/2-y,-z', '-x,1/2+y,1/2-z', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', '1/2+y,z,1/2-x', '1/2-z,1/2+x,y', 'y,1/2-z,1/2+x', '1/2+z,x,1/2-y', 'z,1/2-x,1/2+y', '1/2-y,1/2+z,x', '1/2+x,y,1/2-z', '1/2-x,1/2+y,z', 'x,1/2-y,1/2+z']),
"Ia-3":    (206, "I a -3",      "cubic",         ['x,y,z', 'z,x,y', 'y,z,x', '-y,1/2-z,x', 'z,-x,1/2-y', '1/2-y,z,-x', '-z,1/2-x,y', '1/2-z,x,-y', 'y,-z,1/2-x', '-x,1/2-y,z', 'x,-y,1/2-z', '1/2-x,y,-z', '-x,-y,-z', '-z,-x,-y', '-y,-z,-x', 'y,1/2+z,-x', '-z,x,1/2+y', '1/2+y,-z,x', 'z,1/2+x,-y', '1/2+z,-x,y', '-y,z,1/2+x', 'x,1/2+y,-z', '-x,y,1/2+z', '1/2+x,-y,z']),
"P432":    (207, "P 4 3 2",     "cubic",         ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-z,y', 'x,-y,-z', 'x,z,-y', 'z,y,-x', '-x,y,-z', '-z,y,x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', 'y,x,-z', '-y,-x,-z', '-x,z,y', '-x,-z,-y', 'z,-y,x', '-z,-y,-x']),
"P4232":   (208, "P 42 3 2",    "cubic",         ['x,y,z', '1/2-y,1/2+x,1/2+z', '-x,-y,z', '1/2+y,1/2-x,1/2+z', '1/2+x,1/2-z,1/2+y', 'x,-y,-z', '1/2+x,1/2+z,1/2-y', '1/2+z,1/2+y,1/2-x', '-x,y,-z', '1/2-z,1/2+y,1/2+x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '1/2+y,1/2+x,1/2-z', '1/2-y,1/2-x,1/2-z', '1/2-x,1/2+z,1/2+y', '1/2-x,1/2-z,1/2-y', '1/2+z,1/2-y,1/2+x', '1/2-z,1/2-y,1/2-x']),
"F432":    (209, "F 4 3 2",     "cubic",         ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-z,y', 'x,-y,-z', 'x,z,-y', 'z,y,-x', '-x,y,-z', '-z,y,x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', 'y,x,-z', '-y,-x,-z', '-x,z,y', '-x,-z,-y', 'z,-y,x', '-z,-y,-x']),
"F4132":   (210, "F 41 3 2",    "cubic",         ['x,y,z', '1/4-y,1/4+x,1/4+z', '-x,-y,z', '1/4+y,1/4-x,1/4+z', '1/4+x,1/4-z,1/4+y', 'x,-y,-z', '1/4+x,1/4+z,1/4-y', '1/4+z,1/4+y,1/4-x', '-x,y,-z', '1/4-z,1/4+y,1/4+x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '1/4+y,1/4+x,1/4-z', '1/4-y,1/4-x,1/4-z', '1/4-x,1/4+z,1/4+y', '1/4-x,1/4-z,1/4-y', '1/4+z,1/4-y,1/4+x', '1/4-z,1/4-y,1/4-x']),
"I432":    (211, "I 4 3 2",     "cubic",         ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-z,y', 'x,-y,-z', 'x,z,-y', 'z,y,-x', '-x,y,-z', '-z,y,x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', 'y,x,-z', '-y,-x,-z', '-x,z,y', '-x,-z,-y', 'z,-y,x', '-z,-y,-x']),
"P4332":   (212, "P 43 3 2",    "cubic",         ['x,y,z', '3/4-y,1/4+x,3/4+z', '1/2-x,-y,1/2+z', '3/4+y,3/4-x,1/4+z', '3/4+x,3/4-z,1/4+y', '1/2+x,1/2-y,-z', '1/4+x,3/4+z,3/4-y', '1/4+z,3/4+y,3/4-x', '-x,1/2+y,1/2-z', '3/4-z,1/4+y,3/4+x', 'z,x,y', 'y,z,x', '1/2-y,-z,1/2+x', '1/2+z,1/2-x,-y', '-y,1/2+z,1/2-x', '1/2-z,-x,1/2+y', '-z,1/2+x,1/2-y', '1/2+y,1/2-z,-x', '1/4+y,3/4+x,3/4-z', '1/4-y,1/4-x,1/4-z', '3/4-x,1/4+z,3/4+y', '1/4-x,1/4-z,1/4-y', '3/4+z,3/4-y,1/4+x', '1/4-z,1/4-y,1/4-x']),
"P4132":   (213, "P 41 3 2",    "cubic",         ['x,y,z', '1/4-y,3/4+x,1/4+z', '1/2-x,-y,1/2+z', '1/4+y,1/4-x,3/4+z', '1/4+x,1/4-z,3/4+y', '1/2+x,1/2-y,-z', '3/4+x,1/4+z,1/4-y', '3/4+z,1/4+y,1/4-x', '-x,1/2+y,1/2-z', '1/4-z,3/4+y,1/4+x', 'z,x,y', 'y,z,x', '1/2-y,-z,1/2+x', '1/2+z,1/2-x,-y', '-y,1/2+z,1/2-x', '1/2-z,-x,1/2+y', '-z,1/2+x,1/2-y', '1/2+y,1/2-z,-x', '3/4+y,1/4+x,1/4-z', '3/4-y,3/4-x,3/4-z', '1/4-x,3/4+z,1/4+y', '3/4-x,3/4-z,3/4-y', '1/4+z,1/4-y,3/4+x', '3/4-z,3/4-y,3/4-x']),
"I4132":   (214, "I 41 3 2",    "cubic",         ['x,y,z', '1/4-y,3/4+x,1/4+z', '-x,1/2-y,z', '1/4+y,1/4-x,3/4+z', '1/4+x,1/4-z,3/4+y', 'x,-y,1/2-z', '3/4+x,1/4+z,1/4-y', '3/4+z,1/4+y,1/4-x', '1/2-x,y,-z', '1/4-z,3/4+y,1/4+x', 'z,x,y', 'y,z,x', '-y,1/2-z,x', 'z,-x,1/2-y', '1/2-y,z,-x', '-z,1/2-x,y', '1/2-z,x,-y', 'y,-z,1/2-x', '3/4+y,1/4+x,1/4-z', '1/4-y,1/4-x,1/4-z', '1/4-x,3/4+z,1/4+y', '1/4-x,1/4-z,1/4-y', '1/4+z,1/4-y,3/4+x', '1/4-z,1/4-y,1/4-x']),
"P-43m":   (215, "P -4 3 m",    "cubic",         ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,z,-y', 'x,-y,-z', '-x,-z,y', '-z,-y,x', '-x,y,-z', 'z,-y,-x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '-y,-x,z', 'y,x,z', 'x,-z,-y', 'x,z,y', '-z,y,-x', 'z,y,x']),
"F-43m":   (216, "F -4 3 m",    "cubic",         ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,z,-y', 'x,-y,-z', '-x,-z,y', '-z,-y,x', '-x,y,-z', 'z,-y,-x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '-y,-x,z', 'y,x,z', 'x,-z,-y', 'x,z,y', '-z,y,-x', 'z,y,x']),
"I-43m":   (217, "I -4 3 m",    "cubic",         ['x,y,z', 'y,-x,-z', '-x,-y,z', '-y,x,-z', '-x,z,-y', 'x,-y,-z', '-x,-z,y', '-z,-y,x', '-x,y,-z', 'z,-y,-x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '-y,-x,z', 'y,x,z', 'x,-z,-y', 'x,z,y', '-z,y,-x', 'z,y,x']),
"P-43n":   (218, "P -4 3 n",    "cubic",         ['x,y,z', '1/2+y,1/2-x,1/2-z', '-x,-y,z', '1/2-y,1/2+x,1/2-z', '1/2-x,1/2+z,1/2-y', 'x,-y,-z', '1/2-x,1/2-z,1/2+y', '1/2-z,1/2-y,1/2+x', '-x,y,-z', '1/2+z,1/2-y,1/2-x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '1/2-y,1/2-x,1/2+z', '1/2+y,1/2+x,1/2+z', '1/2+x,1/2-z,1/2-y', '1/2+x,1/2+z,1/2+y', '1/2-z,1/2+y,1/2-x', '1/2+z,1/2+y,1/2+x']),
"F-43c":   (219, "F -4 3 c",    "cubic",         ['x,y,z', 'y,-x,1/2-z', '-x,-y,z', '-y,x,1/2-z', '-x,z,1/2-y', 'x,-y,-z', '-x,-z,1/2+y', '-z,-y,1/2+x', '-x,y,-z', 'z,-y,1/2-x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '-y,-x,1/2+z', 'y,x,1/2+z', 'x,-z,1/2-y', 'x,z,1/2+y', '-z,y,1/2-x', 'z,y,1/2+x']),
"I-43d":   (220, "I -4 3 d",    "cubic",         ['x,y,z', '1/4+y,3/4-x,1/4-z', '-x,1/2-y,z', '1/4-y,1/4+x,3/4-z', '1/4-x,1/4+z,3/4-y', 'x,-y,1/2-z', '3/4-x,1/4-z,1/4+y', '3/4-z,1/4-y,1/4+x', '1/2-x,y,-z', '1/4+z,3/4-y,1/4-x', 'z,x,y', 'y,z,x', '-y,1/2-z,x', 'z,-x,1/2-y', '1/2-y,z,-x', '-z,1/2-x,y', '1/2-z,x,-y', 'y,-z,1/2-x', '3/4-y,1/4-x,1/4+z', '1/4+y,1/4+x,1/4+z', '1/4+x,3/4-z,1/4-y', '1/4+x,1/4+z,1/4+y', '1/4-z,1/4+y,3/4-x', '1/4+z,1/4+y,1/4+x']),
"Pm-3m":   (221, "P m -3 m",    "cubic",         ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-z,y', 'x,-y,-z', 'x,z,-y', 'z,y,-x', '-x,y,-z', '-z,y,x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', 'y,x,-z', '-y,-x,-z', '-x,z,y', '-x,-z,-y', 'z,-y,x', '-z,-y,-x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,z,-y', '-x,y,z', '-x,-z,y', '-z,-y,x', 'x,-y,z', 'z,-y,-x', '-z,-x,-y', '-y,-z,-x', 'y,z,-x', '-z,x,y', 'y,-z,x', 'z,x,-y', 'z,-x,y', '-y,z,x', '-y,-x,z', 'y,x,z', 'x,-z,-y', 'x,z,y', '-z,y,-x', 'z,y,x']),
"Pm-3n":   (223, "P m -3 n",    "cubic",         ['x,y,z', '1/2-y,1/2+x,1/2+z', '-x,-y,z', '1/2+y,1/2-x,1/2+z', '1/2+x,1/2-z,1/2+y', 'x,-y,-z', '1/2+x,1/2+z,1/2-y', '1/2+z,1/2+y,1/2-x', '-x,y,-z', '1/2-z,1/2+y,1/2+x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '1/2+y,1/2+x,1/2-z', '1/2-y,1/2-x,1/2-z', '1/2-x,1/2+z,1/2+y', '1/2-x,1/2-z,1/2-y', '1/2+z,1/2-y,1/2+x', '1/2-z,1/2-y,1/2-x', '-x,-y,-z', '1/2+y,1/2-x,1/2-z', 'x,y,-z', '1/2-y,1/2+x,1/2-z', '1/2-x,1/2+z,1/2-y', '-x,y,z', '1/2-x,1/2-z,1/2+y', '1/2-z,1/2-y,1/2+x', 'x,-y,z', '1/2+z,1/2-y,1/2-x', '-z,-x,-y', '-y,-z,-x', 'y,z,-x', '-z,x,y', 'y,-z,x', 'z,x,-y', 'z,-x,y', '-y,z,x', '1/2-y,1/2-x,1/2+z', '1/2+y,1/2+x,1/2+z', '1/2+x,1/2-z,1/2-y', '1/2+x,1/2+z,1/2+y', '1/2-z,1/2+y,1/2-x', '1/2+z,1/2+y,1/2+x']),
"Pn-3m":   (224, "P n -3 m",    "cubic",         ['x,y,z', '1/2-x,1/2-y,1/2-z', '1/2-y,1/2+x,1/2+z', '-x,-y,z', '1/2+y,1/2-x,1/2+z', '1/2+x,1/2-z,1/2+y', 'x,-y,-z', '1/2+x,1/2+z,1/2-y', '1/2+z,1/2+y,1/2-x', '-x,y,-z', '1/2-z,1/2+y,1/2+x', 'y,-x,-z', '-y,x,-z', '-x,z,-y', '-x,-z,y', '-z,-y,x', 'z,-y,-x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '1/2-z,1/2-x,1/2-y', '1/2-y,1/2-z,1/2-x', '1/2+y,1/2+z,1/2-x', '1/2-z,1/2+x,1/2+y', '1/2+y,1/2-z,1/2+x', '1/2+z,1/2+x,1/2-y', '1/2+z,1/2-x,1/2+y', '1/2-y,1/2+z,1/2+x', '1/2+y,1/2+x,1/2-z', '1/2-y,1/2-x,1/2-z', '1/2-x,1/2+z,1/2+y', '1/2-x,1/2-z,1/2-y', '1/2+z,1/2-y,1/2+x', '1/2-z,1/2-y,1/2-x', '1/2+x,1/2+y,1/2-z', '1/2-x,1/2+y,1/2+z', '1/2+x,1/2-y,1/2+z', '-y,-x,z', 'y,x,z', 'x,-z,-y', 'x,z,y', '-z,y,-x', 'z,y,x']),
"Fm-3m":   (225, "F m -3 m",    "cubic",         ['x,y,z', 'y,z,x', 'z,x,y', 'x,z,y', 'y,x,z', 'z,y,x', 'x,-y,-z', 'y,-z,-x', 'z,-x,-y', 'x,-z,-y', 'y,-x,-z', 'z,-y,-x', '-x,y,-z', '-y,z,-x', '-z,x,-y', '-x,z,-y', '-y,x,-z', '-z,y,-x', '-x,-y,z', '-y,-z,x', '-z,-x,y', '-x,-z,y', '-y,-x,z', '-z,-y,x', '-x,-y,-z', '-y,-z,-x', '-z,-x,-y', '-x,-z,-y', '-y,-x,-z', '-z,-y,-x', '-x,y,z', '-y,z,x', '-z,x,y', '-x,z,y', '-y,x,z', '-z,y,x', 'x,-y,z', 'y,-z,x', 'z,-x,y', 'x,-z,y', 'y,-x,z', 'z,-y,x', 'x,y,-z', 'y,z,-x', 'z,x,-y', 'x,z,-y', 'y,x,-z', 'z,y,-x', 'x,1/2+y,1/2+z', '1/2+x,y,1/2+z', '1/2+x,1/2+y,z', 'y,1/2+z,1/2+x', '1/2+y,z,1/2+x', '1/2+y,1/2+z,x', 'z,1/2+x,1/2+y', '1/2+z,x,1/2+y', '1/2+z,1/2+x,y', 'x,1/2+z,1/2+y', '1/2+x,z,1/2+y', '1/2+x,1/2+z,y', 'y,1/2+x,1/2+z', '1/2+y,x,1/2+z', '1/2+y,1/2+x,z', 'z,1/2+y,1/2+x', '1/2+z,y,1/2+x', '1/2+z,1/2+y,x', 'x,1/2-y,1/2-z', 
                                                  '1/2+x,-y,1/2-z', '1/2+x,1/2-y,-z', 'y,1/2-z,1/2-x', '1/2+y,-z,1/2-x', '1/2+y,1/2-z,-x', 'z,1/2-x,1/2-y', '1/2+z,-x,1/2-y', '1/2+z,1/2-x,-y', 'x,1/2-z,1/2-y', '1/2+x,-z,1/2-y', '1/2+x,1/2-z,-y', 'y,1/2-x,1/2-z', '1/2+y,-x,1/2-z', '1/2+y,1/2-x,-z', 'z,1/2-y,1/2-x', '1/2+z,-y,1/2-x', '1/2+z,1/2-y,-x', '-x,1/2+y,1/2-z', '1/2-x,y,1/2-z', '1/2-x,1/2+y,-z', '-y,1/2+z,1/2-x', '1/2-y,z,1/2-x', '1/2-y,1/2+z,-x', '-z,1/2+x,1/2-y', '1/2-z,x,1/2-y', '1/2-z,1/2+x,-y', '-x,1/2+z,1/2-y', '1/2-x,z,1/2-y', '1/2-x,1/2+z,-y', '-y,1/2+x,1/2-z', '1/2-y,x,1/2-z', '1/2-y,1/2+x,-z', '-z,1/2+y,1/2-x', '1/2-z,y,1/2-x', '1/2-z,1/2+y,-x', '-x,1/2-y,1/2+z', '1/2-x,-y,1/2+z', '1/2-x,1/2-y,z', '-y,1/2-z,1/2+x', '1/2-y,-z,1/2+x', '1/2-y,1/2-z,x', '-z,1/2-x,1/2+y', '1/2-z,-x,1/2+y', '1/2-z,1/2-x,y', '-x,1/2-z,1/2+y', '1/2-x,-z,1/2+y', '1/2-x,1/2-z,y', 
                                                  '-y,1/2-x,1/2+z', '1/2-y,-x,1/2+z', '1/2-y,1/2-x,z', '-z,1/2-y,1/2+x', '1/2-z,-y,1/2+x', '1/2-z,1/2-y,x', '-x,1/2-y,1/2-z', '1/2-x,-y,1/2-z', '1/2-x,1/2-y,-z', '-y,1/2-z,1/2-x', '1/2-y,-z,1/2-x', '1/2-y,1/2-z,-x', '-z,1/2-x,1/2-y', '1/2-z,-x,1/2-y', '1/2-z,1/2-x,-y', '-x,1/2-z,1/2-y', '1/2-x,-z,1/2-y', '1/2-x,1/2-z,-y', '-y,1/2-x,1/2-z', '1/2-y,-x,1/2-z', '1/2-y,1/2-x,-z', '-z,1/2-y,1/2-x', '1/2-z,-y,1/2-x', '1/2-z,1/2-y,-x', '-x,1/2+y,1/2+z', '1/2-x,y,1/2+z', '1/2-x,1/2+y,z', '-y,1/2+z,1/2+x', '1/2-y,z,1/2+x', '1/2-y,1/2+z,x', '-z,1/2+x,1/2+y', '1/2-z,x,1/2+y', '1/2-z,1/2+x,y', '-x,1/2+z,1/2+y', '1/2-x,z,1/2+y', '1/2-x,1/2+z,y', '-y,1/2+x,1/2+z', '1/2-y,x,1/2+z', '1/2-y,1/2+x,z', '-z,1/2+y,1/2+x', '1/2-z,y,1/2+x', '1/2-z,1/2+y,x', 'x,1/2-y,1/2+z', '1/2+x,-y,1/2+z', '1/2+x,1/2-y,z', 'y,1/2-z,1/2+x', '1/2+y,-z,1/2+x', 
                                                  '1/2+y,1/2-z,x', 'z,1/2-x,1/2+y', '1/2+z,-x,1/2+y', '1/2+z,1/2-x,y', 'x,1/2-z,1/2+y', '1/2+x,-z,1/2+y', '1/2+x,1/2-z,y', 'y,1/2-x,1/2+z', '1/2+y,-x,1/2+z', '1/2+y,1/2-x,z', 'z,1/2-y,1/2+x', '1/2+z,-y,1/2+x', '1/2+z,1/2-y,x', 'x,1/2+y,1/2-z', '1/2+x,y,1/2-z', '1/2+x,1/2+y,-z', 'y,1/2+z,1/2-x', '1/2+y,z,1/2-x', '1/2+y,1/2+z,-x', 'z,1/2+x,1/2-y', '1/2+z,x,1/2-y', '1/2+z,1/2+x,-y', 'x,1/2+z,1/2-y', '1/2+x,z,1/2-y', '1/2+x,1/2+z,-y', 'y,1/2+x,1/2-z', '1/2+y,x,1/2-z', '1/2+y,1/2+x,-z', 'z,1/2+y,1/2-x', '1/2+z,y,1/2-x', '1/2+z,1/2+y,-x']),
"Fm-3c":   (226, "F m -3 c",    "cubic",         ['x,y,z', '-y,x,1/2+z', '-x,-y,z', 'y,-x,1/2+z', 'x,-z,1/2+y', 'x,-y,-z', 'x,z,1/2-y', 'z,y,1/2-x', '-x,y,-z', '-z,y,1/2+x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', 'y,x,1/2-z', '-y,-x,1/2-z', '-x,z,1/2+y', '-x,-z,1/2-y', 'z,-y,1/2+x', '-z,-y,1/2-x', '-x,-y,-z', 'y,-x,1/2-z', 'x,y,-z', '-y,x,1/2-z', '-x,z,1/2-y', '-x,y,z', '-x,-z,1/2+y', '-z,-y,1/2+x', 'x,-y,z', 'z,-y,1/2-x', '-z,-x,-y', '-y,-z,-x', 'y,z,-x', '-z,x,y', 'y,-z,x', 'z,x,-y', 'z,-x,y', '-y,z,x', '-y,-x,1/2+z', 'y,x,1/2+z', 'x,-z,1/2-y', 'x,z,1/2+y', '-z,y,1/2-x', 'z,y,1/2+x']),
"Fd-3m":   (227, "F d -3 m",    "cubic",         ['x,y,z', '1/4-x,1/4-y,1/4-z', '1/4-y,1/4+x,1/4+z', '-x,-y,z', '1/4+y,1/4-x,1/4+z', '1/4+x,1/4-z,1/4+y', 'x,-y,-z', '1/4+x,1/4+z,1/4-y', '1/4+z,1/4+y,1/4-x', '-x,y,-z', '1/4-z,1/4+y,1/4+x', 'y,-x,-z', '-y,x,-z', '-x,z,-y', '-x,-z,y', '-z,-y,x', 'z,-y,-x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '1/4-z,1/4-x,1/4-y', '1/4-y,1/4-z,1/4-x', '1/4+y,1/4+z,1/4-x', '1/4-z,1/4+x,1/4+y', '1/4+y,1/4-z,1/4+x', '1/4+z,1/4+x,1/4-y', '1/4+z,1/4-x,1/4+y', '1/4-y,1/4+z,1/4+x', '1/4+y,1/4+x,1/4-z', '1/4-y,1/4-x,1/4-z', '1/4-x,1/4+z,1/4+y', '1/4-x,1/4-z,1/4-y', '1/4+z,1/4-y,1/4+x', '1/4-z,1/4-y,1/4-x', '1/4+x,1/4+y,1/4-z', '1/4-x,1/4+y,1/4+z', '1/4+x,1/4-y,1/4+z', '-y,-x,z', 'y,x,z', 'x,-z,-y', 'x,z,y', '-z,y,-x', 'z,y,x']),
"Fd-3c":   (228, "F d -3 c",    "cubic",         ['x,y,z', '1/4-x,1/4-y,3/4-z', '1/4-y,1/4+x,1/4+z', '-x,-y,z', '1/4+y,1/4-x,1/4+z', '1/4+x,1/4-z,1/4+y', 'x,-y,-z', '1/4+x,1/4+z,1/4-y', '1/4+z,1/4+y,1/4-x', '-x,y,-z', '1/4-z,1/4+y,1/4+x', 'y,-x,1/2-z', '-y,x,1/2-z', '-x,z,1/2-y', '-x,-z,1/2+y', '-z,-y,1/2+x', 'z,-y,1/2-x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', '1/4-z,1/4-x,3/4-y', '1/4-y,1/4-z,3/4-x', '1/4+y,1/4+z,3/4-x', '1/4-z,1/4+x,3/4+y', '1/4+y,1/4-z,3/4+x', '1/4+z,1/4+x,3/4-y', '1/4+z,1/4-x,3/4+y', '1/4-y,1/4+z,3/4+x', '1/4+y,1/4+x,1/4-z', '1/4-y,1/4-x,1/4-z', '1/4-x,1/4+z,1/4+y', '1/4-x,1/4-z,1/4-y', '1/4+z,1/4-y,1/4+x', '1/4-z,1/4-y,1/4-x', '1/4+x,1/4+y,3/4-z', '1/4-x,1/4+y,3/4+z', '1/4+x,1/4-y,3/4+z', '-y,-x,1/2+z', 'y,x,1/2+z', 'x,-z,1/2-y', 'x,z,1/2+y', '-z,y,1/2-x', 'z,y,1/2+x']),
"Im-3m":   (229, "I m -3 m",    "cubic",         ['x,y,z', '-y,x,z', '-x,-y,z', 'y,-x,z', 'x,-z,y', 'x,-y,-z', 'x,z,-y', 'z,y,-x', '-x,y,-z', '-z,y,x', 'z,x,y', 'y,z,x', '-y,-z,x', 'z,-x,-y', '-y,z,-x', '-z,-x,y', '-z,x,-y', 'y,-z,-x', 'y,x,-z', '-y,-x,-z', '-x,z,y', '-x,-z,-y', 'z,-y,x', '-z,-y,-x', '-x,-y,-z', 'y,-x,-z', 'x,y,-z', '-y,x,-z', '-x,z,-y', '-x,y,z', '-x,-z,y', '-z,-y,x', 'x,-y,z', 'z,-y,-x', '-z,-x,-y', '-y,-z,-x', 'y,z,-x', '-z,x,y', 'y,-z,x', 'z,x,-y', 'z,-x,y', '-y,z,x', '-y,-x,z', 'y,x,z', 'x,-z,-y', 'x,z,y', '-z,y,-x', 'z,y,x',
                                                  'x+1/2,y+1/2,z+1/2','-x+1/2,-y+1/2,z+1/2','-x+1/2,y+1/2,-z+1/2','x+1/2,-y+1/2,-z+1/2','z+1/2,x+1/2,y+1/2','z+1/2,-x+1/2,-y+1/2','-z+1/2,-x+1/2,y+1/2','-z+1/2,x+1/2,-y+1/2','y+1/2,z+1/2,x+1/2','-y+1/2,z+1/2,-x+1/2','y+1/2,-z+1/2,-x+1/2','-y+1/2,-z+1/2,x+1/2','y+1/2,x+1/2,-z+1/2','-y+1/2,-x+1/2,-z+1/2','y+1/2,-x+1/2,z+1/2','-y+1/2,x+1/2,z+1/2','x+1/2,z+1/2,-y+1/2','-x+1/2,z+1/2,y+1/2','-x+1/2,-z+1/2,-y+1/2','x+1/2,-z+1/2,y+1/2','z+1/2,y+1/2,-x+1/2','z+1/2,-y+1/2,x+1/2','-z+1/2,y+1/2,x+1/2','-z+1/2,-y+1/2,-x+1/2',
                                                  '-x+1/2,-y+1/2,-z+1/2','x+1/2,y+1/2,-z+1/2','x+1/2,-y+1/2,z+1/2','-x+1/2,y+1/2,z+1/2','-z+1/2,-x+1/2,-y+1/2','-z+1/2,x+1/2,y+1/2','z+1/2,x+1/2,-y+1/2','z+1/2,-x+1/2,y+1/2','-y+1/2,-z+1/2,-x+1/2','y+1/2,-z+1/2,x+1/2','-y+1/2,z+1/2,x+1/2','y+1/2,z+1/2,-x+1/2','-y+1/2,-x+1/2,z+1/2','y+1/2,x+1/2,z+1/2','-y+1/2,x+1/2,-z+1/2','y+1/2,-x+1/2,-z+1/2','-x+1/2,-z+1/2,y+1/2','x+1/2,-z+1/2,-y+1/2','x+1/2,z+1/2,y+1/2','-x+1/2,z+1/2,-y+1/2','-z+1/2,-y+1/2,x+1/2','-z+1/2,y+1/2,-x+1/2','z+1/2,-y+1/2,-x+1/2','z+1/2,y+1/2,x+1/2']),
"Ia-3d":   (230, "I a -3 d",    "cubic",         ['x,y,z', '1/4-y,3/4+x,1/4+z', '-x,1/2-y,z', '1/4+y,1/4-x,3/4+z', '1/4+x,1/4-z,3/4+y', 'x,-y,1/2-z', '3/4+x,1/4+z,1/4-y', '3/4+z,1/4+y,1/4-x', '1/2-x,y,-z', '1/4-z,3/4+y,1/4+x', 'z,x,y', 'y,z,x', '-y,1/2-z,x', 'z,-x,1/2-y', '1/2-y,z,-x', '-z,1/2-x,y', '1/2-z,x,-y', 'y,-z,1/2-x', '3/4+y,1/4+x,1/4-z', '1/4-y,1/4-x,1/4-z', '1/4-x,3/4+z,1/4+y', '1/4-x,1/4-z,1/4-y', '1/4+z,1/4-y,3/4+x', '1/4-z,1/4-y,1/4-x', '-x,-y,-z', '1/4+y,3/4-x,1/4-z', 'x,1/2+y,-z', '1/4-y,1/4+x,3/4-z', '1/4-x,1/4+z,3/4-y', '-x,y,1/2+z', '3/4-x,1/4-z,1/4+y', '3/4-z,1/4-y,1/4+x', '1/2+x,-y,z', '1/4+z,3/4-y,1/4-x', '-z,-x,-y', '-y,-z,-x', 'y,1/2+z,-x', '-z,x,1/2+y', '1/2+y,-z,x', 'z,1/2+x,-y', '1/2+z,-x,y', '-y,z,1/2+x', '3/4-y,1/4-x,1/4+z', '1/4+y,1/4+x,1/4+z', '1/4+x,3/4-z,1/4-y', '1/4+x,1/4+z,1/4+y', '1/4-z,1/4+y,3/4-x', '1/4+z,1/4+y,1/4+x']),
}



# ------------------------------------------------------------------------------------
# ----------- Dictionaries for Amino Acids and atoms in Biomacromolecules ------------
# this part is copied from 'molecularnodes' add-on 'data.py' written by Brady Johnston
residues = {
    # unknown? Came up in one of the structures, haven't looked into it yet
    # TODO look into it!
    "UNK": {"res_name_num": -1, "res_type": "unknown",  "res_type_no": 1},
    
    # TODO implement an attribute that uses the residue types (basic / polar / acid etc)
    # 20 naturally occurring amino acids
    "ALA": {"res_name_num": 0,  "res_type": "apolar",   "res_type_no": 1},
    "ARG": {"res_name_num": 1,  "res_type": "basic",    "res_type_no": 1},
    "ASN": {"res_name_num": 2,  "res_type": "polar",    "res_type_no": 1},
    "ASP": {"res_name_num": 3,  "res_type": "acid",     "res_type_no": 1},
    "CYS": {"res_name_num": 4,  "res_type": "polar",    "res_type_no": 1}, #can act as acid, but mostly polar?
    "GLU": {"res_name_num": 5,  "res_type": "acid",     "res_type_no": 1},
    "GLN": {"res_name_num": 6,  "res_type": "polar",    "res_type_no": 1},
    "GLY": {"res_name_num": 7,  "res_type": "apolar",   "res_type_no": 1},
    "HIS": {"res_name_num": 8,  "res_type": "polar",    "res_type_no": 1}, #ambiguous
    "ILE": {"res_name_num": 9,  "res_type": "apolar",   "res_type_no": 1},
    "LEU": {"res_name_num": 10, "res_type": "apolar",   "res_type_no": 1},
    "LYS": {"res_name_num": 11, "res_type": "basic",    "res_type_no": 1},
    "MET": {"res_name_num": 12, "res_type": "apolar",   "res_type_no": 1},
    "PHE": {"res_name_num": 13, "res_type": "aromatic", "res_type_no": 1},
    "PRO": {"res_name_num": 14, "res_type": "apolar",   "res_type_no": 1},
    "SER": {"res_name_num": 15, "res_type": "polar",    "res_type_no": 1},
    "THR": {"res_name_num": 16, "res_type": "polar",    "res_type_no": 1},
    "TRP": {"res_name_num": 17, "res_type": "aromatic", "res_type_no": 1},
    "TYR": {"res_name_num": 18, "res_type": "aromatic", "res_type_no": 1},
    "VAL": {"res_name_num": 19, "res_type": "apolar",   "res_type_no": 1},
    
    # modified amino acids, unsure how to deal with but currently will label as the 
    # same res_name number
    "SNC": {"res_name_num": 15, "res_type": "unkown", "res_type_no": 1}, # S-nitrosylation of cysteine
    "MSE": {"res_name_num": 12, "res_type": "unkown", "res_type_no": 1}, # selenomethionine
    
    # add conventional AMBER FF residue names with different protonations
    "ASH": {"res_name_num": 3,  "res_type": "acid",     "res_type_no": 1},
    "CYM": {"res_name_num": 4,  "res_type": "polar",    "res_type_no": 1},
    "CYX": {"res_name_num": 4,  "res_type": "polar",    "res_type_no": 1},
    "GLH": {"res_name_num": 5,  "res_type": "acid",     "res_type_no": 1},
    "HID": {"res_name_num": 8,  "res_type": "polar",    "res_type_no": 1},
    "HIE": {"res_name_num": 8,  "res_type": "polar",    "res_type_no": 1},
    "HIP": {"res_name_num": 8,  "res_type": "polar",    "res_type_no": 1},
    "HYP": {"res_name_num": 8,  "res_type": "polar",    "res_type_no": 1},
    "LYN": {"res_name_num": 11, "res_type": "basic",    "res_type_no": 1},
    
    ## nucleic acids
    # DNA
    "DA": {"res_name_num": 30,  "res_type": "unkown",   "res_type_no": 1},
    "DC": {"res_name_num": 31,  "res_type": "unkown",   "res_type_no": 1},
    "DG": {"res_name_num": 32,  "res_type": "unkown",   "res_type_no": 1},
    "DT": {"res_name_num": 33,  "res_type": "unkown",   "res_type_no": 1},
    
    "PST": {"res_name_num": 33,  "res_type": "unkown",   "res_type_no": 1},
    # RNA
    "A": {"res_name_num": 40,   "res_type": "unkown",   "res_type_no": 1},
    "C": {"res_name_num": 41,   "res_type": "unkown",   "res_type_no": 1},
    "G": {"res_name_num": 42,   "res_type": "unkown",   "res_type_no": 1},
    "U": {"res_name_num": 43,   "res_type": "unkown",   "res_type_no": 1}
    
    ## need to add some sugars and such here as well
}

# Ordering is a mix between the AlphaFold ordering (for proteins) and the original spec 
# for nucleic acids from 1992: 
# https://cdn.rcsb.org/wwpdb/docs/documentation/file-format/PDB_format_1992.pdf
# rotation points for artificial 'wiggle' are: 5, 6, 12, 20, 25
# rotation point around the alpha carbon is: 2
atom_names = {
        # backbone atoms
        'N'  : 1, 
        'CA' : 2, # rotation point
        'C'  : 3, 
        'O'  : 4, 
        
        # sidechain atoms
        'CB' : 5, # rotation point
        'CG' : 6, # rotation point
        'CG1': 7, 
        'CG2': 8, 
        'OG' : 9, 
        'OG1': 10, 
        'SG' : 11, 
        'CD' : 12, # rotation point
        'CD1': 13, 
        'CD2': 14, 
        'ND1': 15, 
        'ND2': 16, 
        'OD1': 17, 
        'OD2': 18, 
        'SD' : 19, 
        'CE' : 20, # rotation point
        'CE1': 21, 
        'CE2': 23, 
        'CE3': 24,
        'NE' : 25, # rotation point
        'NE1': 26, 
        'NE2': 27, 
        'OE1': 28, 
        'OE2': 29, 
        'CH2': 30, 
        'NH1': 31, 
        'NH2': 32, 
        'OH' : 33, 
        'CZ' : 34, 
        'CZ2': 35,
        'CZ3': 36, 
        'NZ' : 37, 
        'OXT': 38, # terminus of a peptide chain when it ends in an oxygen, maybe move higher? (in the 'backbone')
        
        
        ## DNA 
        # currently works for RNA as well, but haven't optimised
        
        # phosphate    
        "P"  : 50, # connection to the previous ribose
        
        # These two atoms can sometimes have their names written different ways, 
        # this covers both to ensure their names are assigned properly.
        "O1P": 51,
        "OP1": 51,
        
        "OP2": 52, 
        "O2P": 52, 
        # ribose
        "O5'" : 53, 
        "C5'" : 54, 
        "C4'" : 55, # ring
        "O4'" : 56, # ring
        "C3'" : 57, # ring
        "O3'" : 58, # connection to the next phosphate
        "C2'" : 59, # ring
        "O2'" : 60, 
        "C1'" : 61, # ring # connection to the base
        
        # connection point to the base
        "N1" : 62,
        "N9" : 63,
        "N3" : 64, 
        
        "C8" : 65, 
        "N7" : 66, 
        "C5" : 67, 
        "C6" : 68, 
        "N6" : 69, 
        # "N1" : 70
        "C2" : 70, 
        # "N3" : 71, 
        "C4" : 71, 
        "O6" : 72, 
        "N2" : 73, 
        
        "N4" : 74, 
        "O2" : 75, 
        
        "O4" : 76,
        "C7" : 77 # another extra carbon? 
        
        
        # unsure how to proceed past this point, as atom names are reused inside of 
        # different bases but represent totally different locations like the N9 and N1 atoms 
        # can both be the connecting carbon to the ribose, or a carbon much further into the
        # structure see page 29: 
        # https://cdn.rcsb.org/wwpdb/docs/documentation/file-format/PDB_format_1992.pdf
}

# atom charges taken from AMBER force field source code
atom_charge = {
        # peptide charges
        'ALA': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0337,  'HA': 0.0823,  'CB': -0.1825,  'HB1': 0.0603,  'HB2': 0.0603,  'HB3': 0.0603,  'C': 0.5973,  'O': -0.5679},
        'ARG': {'N': -0.3479,  'H': 0.2747,  'CA': -0.2637,  'HA': 0.156,  'CB': -0.0007,  'HB2': 0.0327,  'HB3': 0.0327,  'CG': 0.039,  'HG2': 0.0285,  'HG3': 0.0285,  'CD': 0.0486,  'HD2': 0.0687,  'HD3': 0.0687,  'NE': -0.5295,  'HE': 0.3456,  'CZ': 0.8076,  'NH1': -0.8627,  'HH11': 0.4478,  'HH12': 0.4478,  'NH2': -0.8627,  'HH21': 0.4478,  'HH22': 0.4478,  'C': 0.7341,  'O': -0.5894},
        'ASH': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0341,  'HA': 0.0864,  'CB': -0.0316,  'HB2': 0.0488,  'HB3': 0.0488,  'CG': 0.6462,  'OD1': -0.5554,  'OD2': -0.6376,  'HD2': 0.4747,  'C': 0.5973,  'O': -0.5679},
        'ASN': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0143,  'HA': 0.1048,  'CB': -0.2041,  'HB2': 0.0797,  'HB3': 0.0797,  'CG': 0.713,  'OD1': -0.5931,  'ND2': -0.9191,  'HD21': 0.4196,  'HD22': 0.4196,  'C': 0.5973,  'O': -0.5679},
        'ASP': {'N': -0.5163,  'H': 0.2936,  'CA': 0.0381,  'HA': 0.088,  'CB': -0.0303,  'HB2': -0.0122,  'HB3': -0.0122,  'CG': 0.7994,  'OD1': -0.8014,  'OD2': -0.8014,  'C': 0.5366,  'O': -0.5819},
        'CYM': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0351,  'HA': 0.0508,  'CB': -0.2413,  'HB3': 0.1122,  'HB2': 0.1122,  'SG': -0.8844,  'C': 0.5973,  'O': -0.5679},
        'CYS': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0213,  'HA': 0.1124,  'CB': -0.1231,  'HB2': 0.1112,  'HB3': 0.1112,  'SG': -0.3119,  'HG': 0.1933,  'C': 0.5973,  'O': -0.5679},
        'CYX': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0429,  'HA': 0.0766,  'CB': -0.079,  'HB2': 0.091,  'HB3': 0.091,  'SG': -0.1081,  'C': 0.5973,  'O': -0.5679},
        'GLH': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0145,  'HA': 0.0779,  'CB': -0.0071,  'HB2': 0.0256,  'HB3': 0.0256,  'CG': -0.0174,  'HG2': 0.043,  'HG3': 0.043,  'CD': 0.6801,  'OE1': -0.5838,  'OE2': -0.6511,  'HE2': 0.4641,  'C': 0.5973,  'O': -0.5679},
        'GLN': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0031,  'HA': 0.085,  'CB': -0.0036,  'HB2': 0.0171,  'HB3': 0.0171,  'CG': -0.0645,  'HG2': 0.0352,  'HG3': 0.0352,  'CD': 0.6951,  'OE1': -0.6086,  'NE2': -0.9407,  'HE21': 0.4251,  'HE22': 0.4251,  'C': 0.5973,  'O': -0.5679},
        'GLU': {'N': -0.5163,  'H': 0.2936,  'CA': 0.0397,  'HA': 0.1105,  'CB': 0.056,  'HB2': -0.0173,  'HB3': -0.0173,  'CG': 0.0136,  'HG2': -0.0425,  'HG3': -0.0425,  'CD': 0.8054,  'OE1': -0.8188,  'OE2': -0.8188,  'C': 0.5366,  'O': -0.5819},
        'GLY': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0252,  'HA2': 0.0698,  'HA3': 0.0698,  'C': 0.5973,  'O': -0.5679},
        'HID': {'N': -0.4157,  'H': 0.2719,  'CA': 0.0188,  'HA': 0.0881,  'CB': -0.0462,  'HB2': 0.0402,  'HB3': 0.0402,  'CG': -0.0266,  'ND1': -0.3811,  'HD1': 0.3649,  'CE1': 0.2057,  'HE1': 0.1392,  'NE2': -0.5727,  'CD2': 0.1292,  'HD2': 0.1147,  'C': 0.5973,  'O': -0.5679},
        'HIE': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0581,  'HA': 0.136,  'CB': -0.0074,  'HB2': 0.0367,  'HB3': 0.0367,  'CG': 0.1868,  'ND1': -0.5432,  'CE1': 0.1635,  'HE1': 0.1435,  'NE2': -0.2795,  'HE2': 0.3339,  'CD2': -0.2207,  'HD2': 0.1862,  'C': 0.5973,  'O': -0.5679},
        'HIP': {'N': -0.3479,  'H': 0.2747,  'CA': -0.1354,  'HA': 0.1212,  'CB': -0.0414,  'HB2': 0.081,  'HB3': 0.081,  'CG': -0.0012,  'ND1': -0.1513,  'HD1': 0.3866,  'CE1': -0.017,  'HE1': 0.2681,  'NE2': -0.1718,  'HE2': 0.3911,  'CD2': -0.1141,  'HD2': 0.2317,  'C': 0.7341,  'O': -0.5894},
        'ILE': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0597,  'HA': 0.0869,  'CB': 0.1303,  'HB': 0.0187,  'CG2': -0.3204,  'HG21': 0.0882,  'HG22': 0.0882,  'HG23': 0.0882,  'CG1': -0.043,  'HG12': 0.0236,  'HG13': 0.0236,  'CD1': -0.066,  'HD11': 0.0186,  'HD12': 0.0186,  'HD13': 0.0186,  'C': 0.5973,  'O': -0.5679},
        'LEU': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0518,  'HA': 0.0922,  'CB': -0.1102,  'HB2': 0.0457,  'HB3': 0.0457,  'CG': 0.3531,  'HG': -0.0361,  'CD1': -0.4121,  'HD11': 0.1,  'HD12': 0.1,  'HD13': 0.1,  'CD2': -0.4121,  'HD21': 0.1,  'HD22': 0.1,  'HD23': 0.1,  'C': 0.5973,  'O': -0.5679},
        'LYN': {'N': -0.4157,  'H': 0.2719,  'CA': -0.07206,  'HA': 0.0994,  'CB': -0.04845,  'HB2': 0.034,  'HB3': 0.034,  'CG': 0.06612,  'HG2': 0.01041,  'HG3': 0.01041,  'CD': -0.03768,  'HD2': 0.01155,  'HD3': 0.01155,  'CE': 0.32604,  'HE2': -0.03358,  'HE3': -0.03358,  'NZ': -1.03581,  'HZ2': 0.38604,  'HZ3': 0.38604,  'C': 0.5973,  'O': -0.5679},
        'LYS': {'N': -0.3479,  'H': 0.2747,  'CA': -0.24,  'HA': 0.1426,  'CB': -0.0094,  'HB2': 0.0362,  'HB3': 0.0362,  'CG': 0.0187,  'HG2': 0.0103,  'HG3': 0.0103,  'CD': -0.0479,  'HD2': 0.0621,  'HD3': 0.0621,  'CE': -0.0143,  'HE2': 0.1135,  'HE3': 0.1135,  'NZ': -0.3854,  'HZ1': 0.34,  'HZ2': 0.34,  'HZ3': 0.34,  'C': 0.7341,  'O': -0.5894},
        'MET': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0237,  'HA': 0.088,  'CB': 0.0342,  'HB2': 0.0241,  'HB3': 0.0241,  'CG': 0.0018,  'HG2': 0.044,  'HG3': 0.044,  'SD': -0.2737,  'CE': -0.0536,  'HE1': 0.0684,  'HE2': 0.0684,  'HE3': 0.0684,  'C': 0.5973,  'O': -0.5679},
        'PHE': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0024,  'HA': 0.0978,  'CB': -0.0343,  'HB2': 0.0295,  'HB3': 0.0295,  'CG': 0.0118,  'CD1': -0.1256,  'HD1': 0.133,  'CE1': -0.1704,  'HE1': 0.143,  'CZ': -0.1072,  'HZ': 0.1297,  'CE2': -0.1704,  'HE2': 0.143,  'CD2': -0.1256,  'HD2': 0.133,  'C': 0.5973,  'O': -0.5679},
        'PRO': {'N': -0.2548,  'CD': 0.0192,  'HD2': 0.0391,  'HD3': 0.0391,  'CG': 0.0189,  'HG2': 0.0213,  'HG3': 0.0213,  'CB': -0.007,  'HB2': 0.0253,  'HB3': 0.0253,  'CA': -0.0266,  'HA': 0.0641,  'C': 0.5896,  'O': -0.5748},
        'SER': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0249,  'HA': 0.0843,  'CB': 0.2117,  'HB2': 0.0352,  'HB3': 0.0352,  'OG': -0.6546,  'HG': 0.4275,  'C': 0.5973,  'O': -0.5679},
        'THR': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0389,  'HA': 0.1007,  'CB': 0.3654,  'HB': 0.0043,  'CG2': -0.2438,  'HG21': 0.0642,  'HG22': 0.0642,  'HG23': 0.0642,  'OG1': -0.6761,  'HG1': 0.4102,  'C': 0.5973,  'O': -0.5679},
        'TRP': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0275,  'HA': 0.1123,  'CB': -0.005,  'HB2': 0.0339,  'HB3': 0.0339,  'CG': -0.1415,  'CD1': -0.1638,  'HD1': 0.2062,  'NE1': -0.3418,  'HE1': 0.3412,  'CE2': 0.138,  'CZ2': -0.2601,  'HZ2': 0.1572,  'CH2': -0.1134,  'HH2': 0.1417,  'CZ3': -0.1972,  'HZ3': 0.1447,  'CE3': -0.2387,  'HE3': 0.17,  'CD2': 0.1243,  'C': 0.5973,  'O': -0.5679},
        'TYR': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0014,  'HA': 0.0876,  'CB': -0.0152,  'HB2': 0.0295,  'HB3': 0.0295,  'CG': -0.0011,  'CD1': -0.1906,  'HD1': 0.1699,  'CE1': -0.2341,  'HE1': 0.1656,  'CZ': 0.3226,  'OH': -0.5579,  'HH': 0.3992,  'CE2': -0.2341,  'HE2': 0.1656,  'CD2': -0.1906,  'HD2': 0.1699,  'C': 0.5973,  'O': -0.5679},
        'VAL': {'N': -0.4157,  'H': 0.2719,  'CA': -0.0875,  'HA': 0.0969,  'CB': 0.2985,  'HB': -0.0297,  'CG1': -0.3192,  'HG11': 0.0791,  'HG12': 0.0791,  'HG13': 0.0791,  'CG2': -0.3192,  'HG21': 0.0791,  'HG22': 0.0791,  'HG23': 0.0791,  'C': 0.5973,  'O': -0.5679}, 
        
        # nucleic acid charges
        "DA" : {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0431,  "H1'": 0.1838,  "N9": -0.0268,  "C8": 0.1607,  "H8": 0.1877,  "N7": -0.6175,  "C5": 0.0725,  "C6": 0.6897,  "N6": -0.9123,  "H61": 0.4167,  "H62": 0.4167,  "N1": -0.7624,  "C2": 0.5716,  "H2": 0.0598,  "N3": -0.7417,  "C4": 0.38,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
        "DA3": {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0431,  "H1'": 0.1838,  "N9": -0.0268,  "C8": 0.1607,  "H8": 0.1877,  "N7": -0.6175,  "C5": 0.0725,  "C6": 0.6897,  "N6": -0.9123,  "H61": 0.4167,  "H62": 0.4167,  "N1": -0.7624,  "C2": 0.5716,  "H2": 0.0598,  "N3": -0.7417,  "C4": 0.38,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
        "DA5": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0431,  "H1'": 0.1838,  "N9": -0.0268,  "C8": 0.1607,  "H8": 0.1877,  "N7": -0.6175,  "C5": 0.0725,  "C6": 0.6897,  "N6": -0.9123,  "H61": 0.4167,  "H62": 0.4167,  "N1": -0.7624,  "C2": 0.5716,  "H2": 0.0598,  "N3": -0.7417,  "C4": 0.38,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
        "DAN": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0431,  "H1'": 0.1838,  "N9": -0.0268,  "C8": 0.1607,  "H8": 0.1877,  "N7": -0.6175,  "C5": 0.0725,  "C6": 0.6897,  "N6": -0.9123,  "H61": 0.4167,  "H62": 0.4167,  "N1": -0.7624,  "C2": 0.5716,  "H2": 0.0598,  "N3": -0.7417,  "C4": 0.38,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
        "DC" : {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": -0.0116,  "H1'": 0.1963,  "N1": -0.0339,  "C6": -0.0183,  "H6": 0.2293,  "C5": -0.5222,  "H5": 0.1863,  "C4": 0.8439,  "N4": -0.9773,  "H41": 0.4314,  "H42": 0.4314,  "N3": -0.7748,  "C2": 0.7959,  "O2": -0.6548,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
        "DC3": {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": -0.0116,  "H1'": 0.1963,  "N1": -0.0339,  "C6": -0.0183,  "H6": 0.2293,  "C5": -0.5222,  "H5": 0.1863,  "C4": 0.8439,  "N4": -0.9773,  "H41": 0.4314,  "H42": 0.4314,  "N3": -0.7748,  "C2": 0.7959,  "O2": -0.6548,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
        "DC5": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": -0.0116,  "H1'": 0.1963,  "N1": -0.0339,  "C6": -0.0183,  "H6": 0.2293,  "C5": -0.5222,  "H5": 0.1863,  "C4": 0.8439,  "N4": -0.9773,  "H41": 0.4314,  "H42": 0.4314,  "N3": -0.7748,  "C2": 0.7959,  "O2": -0.6548,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
        "DCN": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": -0.0116,  "H1'": 0.1963,  "N1": -0.0339,  "C6": -0.0183,  "H6": 0.2293,  "C5": -0.5222,  "H5": 0.1863,  "C4": 0.8439,  "N4": -0.9773,  "H41": 0.4314,  "H42": 0.4314,  "N3": -0.7748,  "C2": 0.7959,  "O2": -0.6548,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
        "DG" : {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0358,  "H1'": 0.1746,  "N9": 0.0577,  "C8": 0.0736,  "H8": 0.1997,  "N7": -0.5725,  "C5": 0.1991,  "C6": 0.4918,  "O6": -0.5699,  "N1": -0.5053,  "H1": 0.352,  "C2": 0.7432,  "N2": -0.923,  "H21": 0.4235,  "H22": 0.4235,  "N3": -0.6636,  "C4": 0.1814,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
        "DG3": {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0358,  "H1'": 0.1746,  "N9": 0.0577,  "C8": 0.0736,  "H8": 0.1997,  "N7": -0.5725,  "C5": 0.1991,  "C6": 0.4918,  "O6": -0.5699,  "N1": -0.5053,  "H1": 0.352,  "C2": 0.7432,  "N2": -0.923,  "H21": 0.4235,  "H22": 0.4235,  "N3": -0.6636,  "C4": 0.1814,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
        "DG5": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0358,  "H1'": 0.1746,  "N9": 0.0577,  "C8": 0.0736,  "H8": 0.1997,  "N7": -0.5725,  "C5": 0.1991,  "C6": 0.4918,  "O6": -0.5699,  "N1": -0.5053,  "H1": 0.352,  "C2": 0.7432,  "N2": -0.923,  "H21": 0.4235,  "H22": 0.4235,  "N3": -0.6636,  "C4": 0.1814,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
        "DGN": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.0358,  "H1'": 0.1746,  "N9": 0.0577,  "C8": 0.0736,  "H8": 0.1997,  "N7": -0.5725,  "C5": 0.1991,  "C6": 0.4918,  "O6": -0.5699,  "N1": -0.5053,  "H1": 0.352,  "C2": 0.7432,  "N2": -0.923,  "H21": 0.4235,  "H22": 0.4235,  "N3": -0.6636,  "C4": 0.1814,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
        "DT" : {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.068,  "H1'": 0.1804,  "N1": -0.0239,  "C6": -0.2209,  "H6": 0.2607,  "C5": 0.0025,  "C7": -0.2269,  "H71": 0.077,  "H72": 0.077,  "H73": 0.077,  "C4": 0.5194,  "O4": -0.5563,  "N3": -0.434,  "H3": 0.342,  "C2": 0.5677,  "O2": -0.5881,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
        "DT3": {"P": 1.1659,  "O1P": -0.7761,  "O2P": -0.7761,  "O5'": -0.4954,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.068,  "H1'": 0.1804,  "N1": -0.0239,  "C6": -0.2209,  "H6": 0.2607,  "C5": 0.0025,  "C7": -0.2269,  "H71": 0.077,  "H72": 0.077,  "H73": 0.077,  "C4": 0.5194,  "O4": -0.5563,  "N3": -0.434,  "H3": 0.342,  "C2": 0.5677,  "O2": -0.5881,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
        "DT5": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.068,  "H1'": 0.1804,  "N1": -0.0239,  "C6": -0.2209,  "H6": 0.2607,  "C5": 0.0025,  "C7": -0.2269,  "H71": 0.077,  "H72": 0.077,  "H73": 0.077,  "C4": 0.5194,  "O4": -0.5563,  "N3": -0.434,  "H3": 0.342,  "C2": 0.5677,  "O2": -0.5881,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.5232},
        "DTN": {"H5T": 0.4422,  "O5'": -0.6318,  "C5'": -0.0069,  "H5'1": 0.0754,  "H5'2": 0.0754,  "C4'": 0.1629,  "H4'": 0.1176,  "O4'": -0.3691,  "C1'": 0.068,  "H1'": 0.1804,  "N1": -0.0239,  "C6": -0.2209,  "H6": 0.2607,  "C5": 0.0025,  "C7": -0.2269,  "H71": 0.077,  "H72": 0.077,  "H73": 0.077,  "C4": 0.5194,  "O4": -0.5563,  "N3": -0.434,  "H3": 0.342,  "C2": 0.5677,  "O2": -0.5881,  "C3'": 0.0713,  "H3'": 0.0985,  "C2'": -0.0854,  "H2'1": 0.0718,  "H2'2": 0.0718,  "O3'": -0.6549,  "H3T": 0.4396},
        "RA" : {"P": 1.1662,  "O1P": -0.776,  "O2P": -0.776,  "O5'": -0.4989,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0394,  "H1'": 0.2007,  "N9": -0.0251,  "C8": 0.2006,  "H8": 0.1553,  "N7": -0.6073,  "C5": 0.0515,  "C6": 0.7009,  "N6": -0.9019,  "H61": 0.4115,  "H62": 0.4115,  "N1": -0.7615,  "C2": 0.5875,  "H2": 0.0473,  "N3": -0.6997,  "C4": 0.3053,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.5246},
        "RA3": {"P": 1.1662,  "O1P": -0.776,  "O2P": -0.776,  "O5'": -0.4989,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0394,  "H1'": 0.2007,  "N9": -0.0251,  "C8": 0.2006,  "H8": 0.1553,  "N7": -0.6073,  "C5": 0.0515,  "C6": 0.7009,  "N6": -0.9019,  "H61": 0.4115,  "H62": 0.4115,  "N1": -0.7615,  "C2": 0.5875,  "H2": 0.0473,  "N3": -0.6997,  "C4": 0.3053,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.6541,  "H3T": 0.4376},
        "RA5": {"H5T": 0.4295,  "O5'": -0.6223,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0394,  "H1'": 0.2007,  "N9": -0.0251,  "C8": 0.2006,  "H8": 0.1553,  "N7": -0.6073,  "C5": 0.0515,  "C6": 0.7009,  "N6": -0.9019,  "H61": 0.4115,  "H62": 0.4115,  "N1": -0.7615,  "C2": 0.5875,  "H2": 0.0473,  "N3": -0.6997,  "C4": 0.3053,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.5246},
        "RAN": {"H5T": 0.4295,  "O5'": -0.6223,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0394,  "H1'": 0.2007,  "N9": -0.0251,  "C8": 0.2006,  "H8": 0.1553,  "N7": -0.6073,  "C5": 0.0515,  "C6": 0.7009,  "N6": -0.9019,  "H61": 0.4115,  "H62": 0.4115,  "N1": -0.7615,  "C2": 0.5875,  "H2": 0.0473,  "N3": -0.6997,  "C4": 0.3053,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.6541,  "H3T": 0.4376},
        "RC" : {"P": 1.1662,  "O1P": -0.776,  "O2P": -0.776,  "O5'": -0.4989,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0066,  "H1'": 0.2029,  "N1": -0.0484,  "C6": 0.0053,  "H6": 0.1958,  "C5": -0.5215,  "H5": 0.1928,  "C4": 0.8185,  "N4": -0.953,  "H41": 0.4234,  "H42": 0.4234,  "N3": -0.7584,  "C2": 0.7538,  "O2": -0.6252,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.5246},
        "RC3": {"P": 1.1662,  "O1P": -0.776,  "O2P": -0.776,  "O5'": -0.4989,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0066,  "H1'": 0.2029,  "N1": -0.0484,  "C6": 0.0053,  "H6": 0.1958,  "C5": -0.5215,  "H5": 0.1928,  "C4": 0.8185,  "N4": -0.953,  "H41": 0.4234,  "H42": 0.4234,  "N3": -0.7584,  "C2": 0.7538,  "O2": -0.6252,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.6541,  "H3T": 0.4376},
        "RC5": {"H5T": 0.4295,  "O5'": -0.6223,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0066,  "H1'": 0.2029,  "N1": -0.0484,  "C6": 0.0053,  "H6": 0.1958,  "C5": -0.5215,  "H5": 0.1928,  "C4": 0.8185,  "N4": -0.953,  "H41": 0.4234,  "H42": 0.4234,  "N3": -0.7584,  "C2": 0.7538,  "O2": -0.6252,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.5246},
        "RCN": {"H5T": 0.4295,  "O5'": -0.6223,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0066,  "H1'": 0.2029,  "N1": -0.0484,  "C6": 0.0053,  "H6": 0.1958,  "C5": -0.5215,  "H5": 0.1928,  "C4": 0.8185,  "N4": -0.953,  "H41": 0.4234,  "H42": 0.4234,  "N3": -0.7584,  "C2": 0.7538,  "O2": -0.6252,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.6541,  "H3T": 0.4376},
        "RG" : {"P": 1.1662,  "O1P": -0.776,  "O2P": -0.776,  "O5'": -0.4989,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0191,  "H1'": 0.2006,  "N9": 0.0492,  "C8": 0.1374,  "H8": 0.164,  "N7": -0.5709,  "C5": 0.1744,  "C6": 0.477,  "O6": -0.5597,  "N1": -0.4787,  "H1": 0.3424,  "C2": 0.7657,  "N2": -0.9672,  "H21": 0.4364,  "H22": 0.4364,  "N3": -0.6323,  "C4": 0.1222,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.5246},
        "RG3": {"P": 1.1662,  "O1P": -0.776,  "O2P": -0.776,  "O5'": -0.4989,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0191,  "H1'": 0.2006,  "N9": 0.0492,  "C8": 0.1374,  "H8": 0.164,  "N7": -0.5709,  "C5": 0.1744,  "C6": 0.477,  "O6": -0.5597,  "N1": -0.4787,  "H1": 0.3424,  "C2": 0.7657,  "N2": -0.9672,  "H21": 0.4364,  "H22": 0.4364,  "N3": -0.6323,  "C4": 0.1222,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.6541,  "H3T": 0.4376},
        "RG5": {"H5T": 0.4295,  "O5'": -0.6223,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0191,  "H1'": 0.2006,  "N9": 0.0492,  "C8": 0.1374,  "H8": 0.164,  "N7": -0.5709,  "C5": 0.1744,  "C6": 0.477,  "O6": -0.5597,  "N1": -0.4787,  "H1": 0.3424,  "C2": 0.7657,  "N2": -0.9672,  "H21": 0.4364,  "H22": 0.4364,  "N3": -0.6323,  "C4": 0.1222,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.5246},
        "RGN": {"H5T": 0.4295,  "O5'": -0.6223,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0191,  "H1'": 0.2006,  "N9": 0.0492,  "C8": 0.1374,  "H8": 0.164,  "N7": -0.5709,  "C5": 0.1744,  "C6": 0.477,  "O6": -0.5597,  "N1": -0.4787,  "H1": 0.3424,  "C2": 0.7657,  "N2": -0.9672,  "H21": 0.4364,  "H22": 0.4364,  "N3": -0.6323,  "C4": 0.1222,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.6541,  "H3T": 0.4376},
        "RU" : {"P": 1.1662,  "O1P": -0.776,  "O2P": -0.776,  "O5'": -0.4989,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0674,  "H1'": 0.1824,  "N1": 0.0418,  "C6": -0.1126,  "H6": 0.2188,  "C5": -0.3635,  "H5": 0.1811,  "C4": 0.5952,  "O4": -0.5761,  "N3": -0.3549,  "H3": 0.3154,  "C2": 0.4687,  "O2": -0.5477,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.5246},
        "RU3": {"P": 1.1662,  "O1P": -0.776,  "O2P": -0.776,  "O5'": -0.4989,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0674,  "H1'": 0.1824,  "N1": 0.0418,  "C6": -0.1126,  "H6": 0.2188,  "C5": -0.3635,  "H5": 0.1811,  "C4": 0.5952,  "O4": -0.5761,  "N3": -0.3549,  "H3": 0.3154,  "C2": 0.4687,  "O2": -0.5477,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.6541,  "H3T": 0.4376},
        "RU5": {"H5T": 0.4295,  "O5'": -0.6223,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0674,  "H1'": 0.1824,  "N1": 0.0418,  "C6": -0.1126,  "H6": 0.2188,  "C5": -0.3635,  "H5": 0.1811,  "C4": 0.5952,  "O4": -0.5761,  "N3": -0.3549,  "H3": 0.3154,  "C2": 0.4687,  "O2": -0.5477,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.5246},
        "RUN": {"H5T": 0.4295,  "O5'": -0.6223,  "C5'": 0.0558,  "H5'1": 0.0679,  "H5'2": 0.0679,  "C4'": 0.1065,  "H4'": 0.1174,  "O4'": -0.3548,  "C1'": 0.0674,  "H1'": 0.1824,  "N1": 0.0418,  "C6": -0.1126,  "H6": 0.2188,  "C5": -0.3635,  "H5": 0.1811,  "C4": 0.5952,  "O4": -0.5761,  "N3": -0.3549,  "H3": 0.3154,  "C2": 0.4687,  "O2": -0.5477,  "C3'": 0.2022,  "H3'": 0.0615,  "C2'": 0.067,  "H2'1": 0.0972,  "O2'": -0.6139,  "HO'2": 0.4186,  "O3'": -0.6541,  "H3T": 0.4376}
        }


lipophobicity = {
        # standard amino acids
        'ALA': {'C': -0.61, 'CA': 0.02, 'CB': 0.62, 'O':  -0.58, 'N': -0.49, 'H': -0.5, 'HA': -0.25, 'HB1': 0.0, 'HB2': 0.0, 'HB3': 0.0, 'OXT': 0.49},
        'ARG': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CD':  0.45, 'CG': 0.45, 'CZ': -0.61, 'N': -0.49, 'NE': -0.49, 'NH1': -0.14, 'NH2': -0.69, 'O': -0.58, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HG2': 0.0, 'HG3': 0.0, 'HD2': -0.25, 'HD3': -0.25, 'HE': -0.5, 'HH11': -0.5, 'HH12': -0.5, 'HH21': -0.5, 'HH22': -0.5, '1HH1': -0.5, '2HH1': -0.5, '1HH2': -0.5, '2HH2': -0.5, 'OXT': 0.49},
        'ASN': {'C': -0.61, 'CA': 0.02, 'CB': 0.02, 'CG': -0.61, 'N': -0.49, 'ND2': -0.14, 'O': -0.58, 'OD1': -0.58, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HD21': -0.5, 'HD22': -0.5, '1HD2': -0.5, '2HD2': -0.5, 'OXT': 0.49},
        'ASP': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CG': -0.61, 'N': -0.49, 'O': -0.58, 'OD1': -0.58, 'OD2': 0.49, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'OXT': 0.49},
        'CYS': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'N':  -0.49, 'O': -0.58, 'SG': 0.29, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'OXT': 0.49},
        'GLN': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CD': -0.54, 'CG': 0.45, 'N': -0.49, 'NE2': -0.14, 'O': -0.58, 'OE1': -0.58, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HG2': 0.0, 'HG3': 0.0, 'HE21': -0.5, 'HE22': -0.5, '1HE2': -0.5, '2HE2': -0.5, 'OXT': 0.49},
        'GLU': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CD': -0.54, 'CG': 0.45, 'N': -0.49, 'O': -0.58, 'OE1': -0.58, 'OE2': 0.49, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HG2': 0.0, 'HG3': 0.0, 'OXT': 0.49},
        'GLY': {'C': -0.61, 'CA': 0.45, 'O': -0.58, 'N':  -0.57, 'H': -0.5, 'HA': -0.25, 'HA2': 0.0, 'HA3': 0.0, 'OXT': 0.49},
        'HIS': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CD2': 0.31, 'CE1': 0.31, 'CG': 0.1, 'N': -0.49, 'ND1': 0.08, 'NE2': -1.14, 'O': -0.58, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HD1': -0.5, 'HD2': -0.25, 'HE1': -0.25, 'OXT': 0.49},
        'ILE': {'C': -0.61, 'CA': 0.02, 'CB': 0.02, 'CD':  0.63, 'CD1': 0.63, 'CG1': 0.45, 'CG2': 0.63, 'N': -0.49, 'O': -0.58, 'H': -0.5, 'HA': -0.25, 'HB': 0.0, 'HG12': 0.0, 'HG13': 0.0, 'HG21': 0.0, 'HG22': 0.0, 'HG23': 0.0, 'HD11': 0.0, 'HD12': 0.0, 'HD13': 0.0, '2HG1': 0.0, '3HG1': 0.0, '1HG2': 0.0, '2HG2': 0.0, '3HG2': 0.0, '1HD1': 0.0, '2HD1': 0.0, '3HD1': 0.0, 'OXT': 0.49},
        'LEU': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CD1': 0.63, 'CD2': 0.63, 'CG': 0.02, 'N': -0.49, 'O': -0.58, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HG': 0.0, 'HD11': 0.0, 'HD12': 0.0, 'HD13': 0.0, 'HD21': 0.0, 'HD22': 0.0, 'HD23': 0.0, '1HD1': 0.0, '2HD1': 0.0, '3HD1': 0.0, '1HD2': 0.0, '2HD2': 0.0, '3HD2': 0.0, 'OXT': 0.49},
        'LYS': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CD':  0.45, 'CE': 0.45, 'CG': 0.45, 'N': -0.49, 'NZ': -1.07, 'O': -0.58, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HG2': 0.0, 'HG3': 0.0, 'HD2': 0.0, 'HD3': 0.0, 'HE2': -0.2, 'HE3': -0.2, 'HZ1': -0.5, 'HZ2': -0.5, 'HZ3': -0.5, 'OXT': 0.49, },
        'MET': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CE':  0.63, 'CG': 0.45, 'N': -0.49, 'O': -0.58, 'SD': -0.30, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HG2': 0.0, 'HG3': 0.0, 'HE1': 0.0, 'HE2': 0.0, 'HE3': -0.5, 'OXT': 0.49, },
        'PHE': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CD1': 0.31, 'CD2': 0.31, 'CE1': 0.31, 'CE2': 0.31, 'CG': 0.1, 'CZ': 0.31, 'N': -0.49, 'O': -0.58, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HD1': 0.0, 'HD2': 0.0, 'HE1': 0.0, 'HE2': 0.0, 'HZ': 0.0, 'OXT': 0.49},
        'PRO': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CD':  0.45, 'CG': 0.45, 'N': -0.92, 'O': -0.58, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HG2': 0.0, 'HG3': 0.0, 'HD2': -0.2, 'HD3': -0.2, 'OXT': 0.49, },
        'SER': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'N':  -0.49, 'O': -0.58, 'OG': -0.99, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HG': 0.0, 'OXT': 0.49, },
        'THR': {'C': -0.61, 'CA': 0.02, 'CB': 0.02, 'CG2': 0.62, 'N': -0.49, 'O': -0.58, 'OG1': -0.9, 'H': -0.5, 'HA': -0.25, 'HB': 0.0, 'HG1': 0.0, 'HG21': 0.0, 'HG22': 0.0, 'HG23': 0.0, '1HG2': 0.0, '2HG2': 0.0, '3HG2': 0.0, 'OXT': 0.49, },
        'TRP': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CD1': 0.31, 'CD2': 0.25, 'CE2': 0.25, 'CE3': 0.31, 'CG': 0.1, 'CH2': 0.31, 'CZ2': 0.31, 'CZ3': 0.31, 'N': -0.49, 'NE1': 0.08, 'O': -0.58, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HE1': -0.5, 'HD1': -0.2, 'HE3': 0.0, 'HZ2': 0.0, 'HZ3': 0.0, 'HH2': 0.0, 'OXT': 0.49, },
        'TYR': {'C': -0.61, 'CA': 0.02, 'CB': 0.45, 'CD1': 0.31, 'CD2': 0.31, 'CE1': 0.31, 'CE2': 0.31, 'CG': 0.1, 'CZ': 0.1, 'N': -0.49, 'O': -0.58, 'OH': -0.17, 'H': -0.5, 'HA': -0.25, 'HB2': 0.0, 'HB3': 0.0, 'HD1': 0.0, 'HD2': 0.0, 'HE1': 0.0, 'HE2': 0.0, 'HH': 0.0, 'OXT': 0.49, },
        'VAL': {'C': -0.61, 'CA': 0.02, 'CB': 0.02, 'CG1': 0.62, 'CG2': 0.62, 'N': -0.49, 'O': -0.58, 'H': -0.5, 'HA': -0.25, 'HB': 0.0, 'HG11': 0.0, 'HG12': 0.0, 'HG13': 0.0, 'HG21': 0.0, 'HG22': 0.0, 'HG23': 0.0, '1HG1': 0.0, '2HG1': 0.0, '3HG1': 0.0, '1HG2': 0.0, '2HG2': 0.0, '3HG2': 0.0, 'OXT': 0.49, },

        # other potential residues
        'CA' : {'CA': -1.0},
        'NAG': {'C1': 0.02, 'C2': 0.02, 'C3': 0.02, 'C4': 0.02, 'C5': 0.02, 'C6': 0.31, 'C7': -0.61, 'C8': 0.62, 'O1': -0.92, 'O2': -0.92, 'O3': -0.92, 'O4': -0.92, 'O5': -1.14, 'O6': -0.99, 'O7': -0.58, 'N2': -0.49, 'H2': -0.25, 'HN2': -0.5, },
        'NDG': {'C1': 0.02, 'C2': 0.02, 'C3': 0.02, 'C4': 0.02, 'C5': 0.02, 'C6': 0.031, 'C7': -0.61, 'C8': 0.62, 'O1L': -0.9, 'O3': -0.92, 'O4': -0.92, 'O': -1.14, 'O6': -0.99, 'O7': -0.58, 'N2': -0.29, },
        'BMA': {'C1': 0.02, 'C2': 0.02, 'C3': 0.02, 'C4': 0.02, 'C5': 0.02, 'C6': 0.31, 'O1': -0.92, 'O2': -0.92, 'O3': -0.92, 'O4': -0.92, 'O5': -1.14, 'O6': -0.58, },
        'MAN': {'C1': 0.02, 'C2': 0.02, 'C3': 0.02, 'C4': 0.02, 'C5': 0.02, 'C6': 0.31, 'O1': -0.92, 'O2': -0.92, 'O3': -0.92, 'O4': -0.92, 'O5': -1.14, 'O6': -0.58, },
        'GAL': {'C1': 0.02, 'C2': 0.02, 'C3': 0.02, 'C4': 0.02, 'C5': 0.02, 'C6': 0.31, 'O1': -0.92, 'O2': -0.92, 'O3': -0.92, 'O4': -0.92, 'O5': -1.14, 'O6': -0.58, },
        'NAN': {'C1': -0.61, 'C2': 0.02, 'C3': 0.62, 'C4': 0.02, 'C5': 0.02, 'C6': 0.02, 'C7': 0.02, 'C8': 0.02, 'C9': 0.31, 'C10': -0.6, 'C11': 0.62, 'O1A': -0.2, 'O1B': -0.4, 'O2': -0.92, 'O4': -0.92, 'O6': -1.14, 'O7': -0.92, 'O8': -0.92, 'O9': -0.7, 'O10': -0.2, 'N5': -0.49, 'NH5': -0.5, },
        'DG' : {'P': -0.94, 'O1P': -0.7, 'O2P': -0.22, "O5'": -0.5, "C5'": 0.45, "C4'": 0.02, "O4'": -1.14, "C1'": 0.02, "C2'": 0.45, "C3'": 0.02, "O3'": -0.92, 'N9': -1.66, 'C8': 0.31, 'N7': -0.55, 'C5': 0.25, 'C6': 0.1, 'O6': -0.58, 'N1': -0.49, 'C2': 0.1, 'N2': -0.6, 'N3': -0.07, 'C4': -0.25, },
        'DA' : {'P': -0.94, 'O1P': -0.7, 'O2P': -0.22, "O5'": -0.5, "C5'": 0.45, "C4'": 0.02, "O4'": -1.14, "C1'": 0.02, "C2'": 0.45, "C3'": 0.02, "O3'": -0.92, 'N9': -1.66, 'C8': 0.31, 'N7': -0.55, 'C5': 0.25, 'C6': 0.1, 'N6': -0.6, 'N1': -0.49, 'C2': 0.31, 'N2': -0.6, 'N3': -0.07, 'C4': -0.25, },
        'DC' : {'P': -0.94, 'O1P': -0.7, 'O2P': -0.22, "O5'": -0.5, "C5'": 0.45, "C4'": 0.02, "O4'": -1.14, "C1'": 0.02, "C2'": 0.45, "C3'": 0.02, "O3'": -0.92, 'N1': -1.66, 'C2': 0.1, 'O2': -0.58, 'N3': -0.29, 'C4': 0.1, 'N4': -0.6, 'C5': 0.31, 'C6': 0.31},
        'DT' : {'P': -0.94, 'O1P': -0.7, 'O2P': -0.22, "O5'": -0.5, "C5'": 0.45, "C4'": 0.02, "O4'": -1.14, "C1'": 0.02, "C2'": 0.45, "C3'": 0.02, "O3'": -0.92, 'N1': -1.66, 'C2': 0.1, 'O2': -0.58, 'N3': 0.16, 'C4': 0.25, 'O4': -0.58, 'C5': 0.1, 'C6': 0.31, 'C7': 0.45},
        'G'  : {'P': -0.94, 'O1P': -0.7, 'O2P': -0.22, "O5'": -0.5, "C5'": 0.45, "C4'": 0.02, "O4'": -1.14, "C1'": 0.02, "C2'": 0.02, "O2'": -0.92, "C3'": 0.02, "O3'": -0.92, 'N9': -1.66, 'C8': 0.31, 'N7': -0.55, 'C5': 0.25, 'C6': 0.1, 'O6': -0.58, 'N1': -0.49, 'C2': 0.1, 'N2': -0.6, 'N3': -0.07, 'C4': -0.25},
        'A'  : {'P': -0.94, 'O1P': -0.7, 'O2P': -0.22, "O5'": -0.5, "C5'": 0.45, "C4'": 0.02, "O4'": -1.14, "C1'": 0.02, "C2'": 0.02, "O2'": -0.92, "C3'": 0.02, "O3'": -0.92, 'N9': -1.66, 'C8': 0.31, 'N7': -0.55, 'C5': 0.25, 'C6': 0.1, 'N6': -0.6, 'N1': -0.49, 'C2': 0.31, 'N2': -0.6, 'N3': -0.07, 'C4': -0.25},
        'C'  : {'P': -0.94, 'O1P': -0.7, 'O2P': -0.22, "O5'": -0.5, "C5'": 0.45, "C4'": 0.02, "O4'": -1.14, "C1'": 0.02, "C2'": 0.02, "O2'": -0.92, "C3'": 0.02, "O3'": -0.92, 'N1': -1.66, 'C2': 0.1, 'O2': -0.58, 'N3': -0.29, 'C4': 0.1, 'N4': -0.6, 'C5': 0.31, 'C6': 0.31},
        'U'  : {'P': -0.94, 'O1P': -0.7, 'O2P': -0.22, "O5'": -0.5, "C5'": 0.45, "C4'": 0.02, "O4'": -1.14, "C1'": 0.02, "C2'": 0.02, "O2'": -0.92, "C3'": 0.02, "O3'": -0.92, 'N1': -1.66, 'C2': 0.1, 'O2': -0.58, 'N3': 0.16, 'C4': 0.25, 'O4': -0.58, 'C5': 0.1, 'C6': 0.31},
        }

# taken from biotite code: https://www.biotite-python.org/examples/gallery/structure/glycan_visualization.html
# originally adapted from "Mol*" Software
# The dictionary maps residue names of saccharides to their common names
SACCHARIDE_NAMES = {
    res_name : common_name for common_name, res_names in [
        ("Glc", ["GLC", "BGC", "Z8T", "TRE", "MLR"]),
        ("Man", ["MAN", "BMA"]),
        ("Gal", ["GLA", "GAL", "GZL", "GXL", "GIV"]),
        ("Gul", ["4GL", "GL0", "GUP", "Z8H"]),
        ("Alt", ["Z6H", "3MK", "SHD"]),
        ("All", ["AFD", "ALL", "WOO", "Z2D"]),
        ("Tal", ["ZEE", "A5C"]),
        ("Ido", ["ZCD", "Z0F", "4N2"]),
        ("GlcNAc", ["NDG", "NAG", "NGZ"]),
        ("ManNAc", ["BM3", "BM7"]),
        ("GalNAc", ["A2G", "NGA", "YYQ"]),
        ("GulNAc", ["LXB"]),
        ("AllNAc", ["NAA"]),
        ("IdoNAc", ["LXZ"]),
        ("GlcN", ["PA1", "GCS"]),
        ("ManN", ["95Z"]),
        ("GalN", ["X6X", "1GN"]),
        ("GlcA", ["GCU", "BDP"]),
        ("ManA", ["MAV", "BEM"]),
        ("GalA", ["ADA", "GTR", "GTK"]),
        ("GulA", ["LGU"]),
        ("TalA", ["X1X", "X0X"]),
        ("IdoA", ["IDR"]),
        ("Qui", ["G6D", "YYK"]),
        ("Rha", ["RAM", "RM4", "XXR"]),
        ("6dGul", ["66O"]),
        ("Fuc", ["FUC", "FUL", "FCA", "FCB"]),
        ("QuiNAc", ["Z9W"]),
        ("FucNAc", ["49T"]),
        ("Oli", ["DDA", "RAE", "Z5J"]),
        ("Tyv", ["TYV"]),
        ("Abe", ["ABE"]),
        ("Par", ["PZU"]),
        ("Dig", ["Z3U"]),
        ("Ara", ["64K", "ARA", "ARB", "AHR", "FUB", "BXY", "BXX"]),
        ("Lyx", ["LDY", "Z4W"]),
        ("Xyl", ["XYS", "XYP", "XYZ", "HSY", "LXC"]),
        ("Rib", ["YYM", "RIP", "RIB", "BDR", "0MK", "Z6J", "32O"]),
        ("Kdn", ["KDM", "KDN"]),
        ("Neu5Ac", ["SIA", "SLB"]),
        ("Neu5Gc", ["NGC", "NGE"]),
        ("LDManHep", ["GMH"]),
        ("Kdo", ["KDO"]),
        ("DDManHep", ["289"]),
        ("MurNAc", ["MUB", "AMU"]),
        ("Mur", ["1S4", "MUR"]),
        ("Api", ["XXM"]),
        ("Fru", ["BDF", "Z9N", "FRU", "LFR"]),
        ("Tag", ["T6T"]),
        ("Sor", ["SOE"]),
        ("Psi", ["PSV", "SF6", "SF9"]),
    ]
    for res_name in res_names
}

# currently not useing this, but potential for colouring / default colour glycans 
# or maybe also adding simplified representations of the glycans through GN
# currently just data storage for potential future projects
SACCHARIDE_REPRESENTATION = {
    "Glc": ("o", "royalblue"),
    "Man": ("o", "forestgreen"),
    "Gal": ("o", "gold"),
    "Gul": ("o", "darkorange"),
    "Alt": ("o", "pink"),
    "All": ("o", "purple"),
    "Tal": ("o", "lightsteelblue"),
    "Ido": ("o", "chocolate"),

    "GlcNAc": ("s", "royalblue"),
    "ManNAc": ("s", "forestgreen"),
    "GalNAc": ("s", "gold"),
    "GulNAc": ("s", "darkorange"),
    "AllNAc": ("s", "purple"),
    "IdoNAc": ("s", "chocolate"),

    "GlcN": ("1", "royalblue"),
    "ManN": ("1", "forestgreen"),
    "GalN": ("1", "gold"),

    "GlcA": ("v", "royalblue"),
    "ManA": ("v", "forestgreen"),
    "GalA": ("v", "gold"),
    "GulA": ("v", "darkorange"),
    "TalA": ("v", "lightsteelblue"),
    "IdoA": ("v", "chocolate"),

    "Qui": ("^", "royalblue"),
    "Rha": ("^", "forestgreen"),
    "6dGul": ("^", "darkorange"),
    "Fuc": ("^", "crimson"),

    "QuiNAc": ("P", "royalblue"),
    "FucNAc": ("P", "crimson"),

    "Oli": ("X", "royalblue"),
    "Tyv": ("X", "forestgreen"),
    "Abe": ("X", "darkorange"),
    "Par": ("X", "pink"),
    "Dig": ("X", "purple"),

    "Ara": ("*", "forestgreen"),
    "Lyx": ("*", "gold"),
    "Xyl": ("*", "darkorange"),
    "Rib": ("*", "pink"),

    "Kdn": ("D", "forestgreen"),
    "Neu5Ac": ("D", "mediumvioletred"),
    "Neu5Gc": ("D", "turquoise"),

    "LDManHep": ("H", "forestgreen"),
    "Kdo": ("H", "gold"),
    "DDManHep": ("H", "pink"),
    "MurNAc": ("H", "purple"),
    "Mur": ("H", "chocolate"),

    "Api": ("p", "royalblue"),
    "Fru": ("p", "forestgreen"),
    "Tag": ("p", "gold"),
    "Sor": ("p", "darkorange"),
    "Psi": ("p", "pink"),

    # Default representation
    None: ("h", "black")
}

# Lipid names to match against for the `is_lipid` attribute
lipid_names = (
    '23SM', 'CDL1','CDL2', 'ABLIPA', 'ABLIPB', 'ADR', 'ADRP', 'ALIN', 'ALINP',
    'APC', 'APPC', 'ARA', 'ARAN', 'ARANP', 'ARAP', 'ASM', 'BCLIPA', 'BCLIPB', 'BCLIPC',
    'BEH', 'BEHP', 'BNSM', 'BSM', 'C6DHPC', 'C7DHPC', 'CER160', 'CER180', 'CER181',
    'CER2', 'CER200', 'CER220', 'CER240', 'CER241', 'CER3E', 'CHAPS', 'CHAPSO', 'CHL1',
    'CHM1', 'CHNS', 'CHOA', 'CHSD', 'CHSP', 'CJLIPA', 'CPC', 'CTLIPA', 'CYFOS3', 'CYFOS4',
    'CYFOS5', 'CYFOS6', 'CYFOS7', 'CYSF', 'CYSG', 'CYSL', 'CYSP', 'DAPA', 'DAPA', 'DAPC',
    'DAPC', 'DAPE', 'DAPE', 'DAPG', 'DAPG', 'DAPS', 'DAPS', 'DBPA', 'DBPC', 'DBPE',
    'DBPG', 'DBPS', 'DBSM', 'DCPC', 'DDA', 'DDAO', 'DDAOP', 'DDAP', 'DDMG', 'DDOPC',
    'DDOPE', 'DDOPS', 'DDPC', 'DEPA', 'DEPC', 'DEPE', 'DEPG', 'DEPS', 'DFPA', 'DFPC',
    'DFPE', 'DFPG', 'DFPS', 'DGLA', 'DGLAP', 'DGPA', 'DGPA', 'DGPC', 'DGPC', 'DGPE',
    'DGPE', 'DGPG', 'DGPG', 'DGPS', 'DGPS', 'DHA', 'DHAP', 'DHPC', 'DHPCE', 'DIPA',
    'DIPA', 'DIPC', 'DIPE', 'DIPG', 'DIPS', 'DLIPC', 'DLIPE', 'DLIPI', 'DLPA', 'DLPA',
    'DLPC', 'DLPC', 'DLPE', 'DLPE', 'DLPG', 'DLPG', 'DLPS', 'DLPS', 'DMPA', 'DMPC',
    'DMPCE', 'DMPE', 'DMPEE', 'DMPG', 'DMPI', 'DMPI13', 'DMPI14', 'DMPI15', 'DMPI24',
    'DMPI25', 'DMPI2A', 'DMPI2B', 'DMPI2C', 'DMPI2D', 'DMPI33', 'DMPI34', 'DMPI35',
    'DMPS', 'DNPA', 'DNPA', 'DNPC', 'DNPC', 'DNPE', 'DNPE', 'DNPG', 'DNPG', 'DNPS',
    'DNPS', 'DOMG', 'DOPA', 'DOPA', 'DOPC', 'DOPC', 'DOPCE', 'DOPE', 'DOPE', 'DOPEE',
    'DOPG', 'DOPG', 'DOPP1', 'DOPP2', 'DOPP3', 'DOPS', 'DOPS', 'DPA', 'DPAP', 'DPC',
    'DPCE', 'DPP1', 'DPP2', 'DPPA', 'DPPA', 'DPPC', 'DPPC', 'DPPE', 'DPPE', 'DPPEE',
    'DPPG', 'DPPG', 'DPPGK', 'DPPI', 'DPPS', 'DPPS', 'DPSM', 'DPT', 'DPTP', 'DRPA',
    'DRPC', 'DRPE', 'DRPG', 'DRPS', 'DSPA', 'DSPC', 'DSPE', 'DSPG', 'DSPS', 'DTPA',
    'DTPA', 'DTPC', 'DTPE', 'DTPG', 'DTPS', 'DUPC', 'DUPE', 'DUPS', 'DVPA', 'DVPC',
    'DVPE', 'DVPG', 'DVPS', 'DXCE', 'DXPA', 'DXPA', 'DXPC', 'DXPC', 'DXPE', 'DXPE',
    'DXPG', 'DXPG', 'DXPS', 'DXPS', 'DXSM', 'DYPA', 'DYPA', 'DYPC', 'DYPC', 'DYPE',
    'DYPE', 'DYPG', 'DYPG', 'DYPS', 'DYPS', 'ECLIPA', 'ECLIPB', 'ECLIPC', 'EDA', 'EDAP',
    'EICO', 'EICOP', 'EPA', 'EPAP', 'ERG', 'ERU', 'ERUP', 'ETA', 'ETAP', 'ETE', 'ETEP',
    'FOIS11', 'FOIS9', 'FOS10', 'FOS12', 'FOS13', 'FOS14', 'FOS15', 'FOS16', 'GLA',
    'GLAP', 'GLYM', 'HPA', 'HPAP', 'HPLIPA', 'HPLIPB', 'HTA', 'HTAP', 'IPC', 'IPPC',
    'KPLIPA', 'KPLIPB', 'KPLIPC', 'LAPAO', 'LAPAOP', 'LAU', 'LAUP', 'LDAO', 'LDAOP',
    'LIGN', 'LIGNP', 'LILIPA', 'LIN', 'LINP', 'LLPA', 'LLPC', 'LLPE', 'LLPS', 'LMPG',
    'LNACL1', 'LNACL2', 'LNBCL1', 'LNBCL2', 'LNCCL1', 'LNCCL2', 'LNDCL1', 'LNDCL2',
    'LOACL1', 'LOACL2', 'LOCCL1', 'LOCCL2', 'LPC', 'LPC12', 'LPC14', 'LPPA', 'LPPC',
    'LPPC', 'LPPE', 'LPPG', 'LPPG', 'LPPS', 'LSM', 'LYSM', 'MCLIPA', 'MEA', 'MEAP', 'MYR',
    'MYRO', 'MYROP', 'MYRP', 'NER', 'NERP', 'NGLIPA', 'NGLIPB', 'NGLIPC', 'NSM', 'OLE',
    'OLEP', 'OPC', 'OSM', 'OSPE', 'OYPE', 'PADG', 'PAL', 'PALIPA', 'PALIPB', 'PALIPC',
    'PALIPD', 'PALIPE', 'PALO', 'PALOP', 'PALP', 'PAPA', 'PAPC', 'PAPE', 'PAPG', 'PAPI',
    'PAPS', 'PDOPC', 'PDOPE', 'PEPC', 'PGPA', 'PGPC', 'PGPE', 'PGPG', 'PGPS', 'PGSM',
    'PIDG', 'PIM1', 'PIM2', 'PIPA', 'PIPC', 'PIPE', 'PIPG', 'PIPI', 'PIPS', 'PLPA',
    'PLPC', 'PLPE', 'PLPG', 'PLPI', 'PLPI13', 'PLPI14', 'PLPI15', 'PLPI24', 'PLPI25',
    'PLPI2A', 'PLPI2B', 'PLPI2C', 'PLPI2D', 'PLPI33', 'PLPI34', 'PLPI35', 'PLPS', 'PMCL1',
    'PMCL2', 'PMPE', 'PMPG', 'PNCE', 'PNPI', 'PNPI13', 'PNPI14', 'PNPI15', 'PNPI24',
    'PNPI25', 'PNPI2A', 'PNPI2B', 'PNPI2C', 'PNPI2D', 'PNPI33', 'PNPI34', 'PNPI35',
    'PNSM', 'PODG', 'POP1', 'POP2', 'POP3', 'POPA', 'POPA', 'POPC', 'POPC', 'POPCE',
    'POPE', 'POPE', 'POPEE', 'POPG', 'POPG', 'POPI', 'POPI', 'POPI13', 'POPI14', 'POPI15',
    'POPI24', 'POPI25', 'POPI2A', 'POPI2B', 'POPI2C', 'POPI2D', 'POPI33', 'POPI34',
    'POPI35', 'POPP1', 'POPP2', 'POPP3', 'POPS', 'POPS', 'POSM', 'PPC', 'PPPE', 'PQPE',
    'PQPS', 'PRPA', 'PRPC', 'PRPE', 'PRPG', 'PRPS', 'PSM', 'PSPG', 'PUDG', 'PUPA', 'PUPC',
    'PUPE', 'PUPI', 'PUPS', 'PVCL2', 'PVDG', 'PVP1', 'PVP2', 'PVP3', 'PVPE', 'PVPG',
    'PVPI', 'PVSM', 'PYPE', 'PYPG', 'PYPI', 'PhPC', 'QMPE', 'SAPA', 'SAPC', 'SAPE',
    'SAPG', 'SAPI', 'SAPI13', 'SAPI14', 'SAPI15', 'SAPI24', 'SAPI25', 'SAPI2A', 'SAPI2B',
    'SAPI2C', 'SAPI2D', 'SAPI33', 'SAPI34', 'SAPI35', 'SAPS', 'SB3-10', 'SB3-12',
    'SB3-14', 'SDA', 'SDAP', 'SDPA', 'SDPC', 'SDPE', 'SDPG', 'SDPS', 'SDS', 'SELIPA',
    'SELIPB', 'SELIPC', 'SFLIPA', 'SITO', 'SLPA', 'SLPC', 'SLPE', 'SLPG', 'SLPS', 'SOPA',
    'SOPC', 'SOPE', 'SOPG', 'SOPS', 'SSM', 'STE', 'STEP', 'STIG', 'THA', 'THAP', 'THCHL',
    'THDPPC', 'TIPA', 'TLCL1', 'TLCL2', 'TMCL1', 'TMCL2', 'TOCL1', 'TOCL2', 'TPA', 'TPAP',
    'TPC', 'TPC', 'TPT', 'TPTP', 'TRI', 'TRIP', 'TRIPAO', 'TRPAOP', 'TSPC', 'TTA', 'TTAP',
    'TXCL1', 'TXCL2', 'TYCL1', 'TYCL2', 'UDAO', 'UDAOP', 'UFOS10', 'UPC', 'VCLIPA',
    'VCLIPB', 'VCLIPC', 'VCLIPD', 'VCLIPE', 'VPC', 'XNCE', 'XNSM', 'YOPA', 'YOPC', 'YOPE',
    'YOPS', 'YPLIPA', 'YPLIPB', 'bondedtypes'
    )