# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 22:44:00 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: {[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(OC[P](O)(O)=O)c2c1Cc3scnc23
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 2T6  2T6  '{[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid'  ligand  30  21  .  2021-08-04  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2T6
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 2T6  C1    C  CR56   0   0.201  -1.5535   0.9805   0.0428
 2T6  C2    C  CR56   0  -0.134  -0.6876  -0.1021  -0.1494
 2T6  C3    C  CR6    0   0.349   0.6861   0.0794  -0.3285
 2T6  C4    C  CR16   0  -0.322   1.1807   1.3865  -0.2791
 2T6  C5    C  CR16   0  -0.270   0.3127   2.4534  -0.1193
 2T6  C6    C  CR6    0  -0.209  -1.0686   2.2860   0.0268
 2T6  C7    C  CH2    0  -0.533  -2.9808   0.4901   0.1955
 2T6  C8    C  CR5    0  -0.276  -2.7970  -0.9794   0.0491
 2T6  C9    C  CR5    0   0.383  -1.4895  -1.3178  -0.1405
 2T6  S10   S  S2     0   0.140  -3.7526  -2.3861   0.0810
 2T6  C11   C  C1     0  -0.245  -2.3139  -3.3216  -0.1691
 2T6  N12   N  N      0  -0.298  -1.2149  -2.6441  -0.2653
 2T6  O13   O  O2     0  -0.472   1.4141  -1.0095  -0.5400
 2T6  C14   C  CH2    0  -0.511   2.7430  -0.9025  -1.0829
 2T6  O15   O  O      0  -0.855   3.9905   0.5280   0.8784
 2T6  C16   C  C      0   0.502  -1.9871   3.4423   0.2025
 2T6  N17   N  NH2    0  -0.827  -1.5659   4.6159  -0.3016
 2T6  O18   O  O      0  -0.535  -3.0621   3.3309   0.7812
 2T6  P19   P  P      0   1.089   4.1251  -0.8273   0.1750
 2T6  O20   O  OP    -1  -0.943   3.8959  -2.0322   1.0884
 2T6  O21   O  OP    -1  -0.879   5.3564  -0.9402  -0.7311
 2T6  H4    H  HCR6   0   0.260   2.2485   1.5535  -0.3010
 2T6  H5    H  HCR6   0   0.252   0.7444   3.4456  -0.0710
 2T6  H7    H  HCH2   0   0.269  -3.4002   0.7626   1.1651
 2T6  H7A   H  HCH2   0   0.291  -3.6426   0.9152  -0.5625
 2T6  H11   H  H      0   0.288  -2.3711  -4.3992  -0.2348
 2T6  H14   H  HCH2   0   0.237   2.8548  -1.8059  -1.6884
 2T6  H14A  H  HCH2   0   0.266   2.7874  -0.0529  -1.7750
 2T6  HN17  H  HNH2   0   0.383  -0.7648   4.6893  -0.9036
 2T6  HN1A  H  HNH2   0   0.397  -2.1488   5.4321  -0.2137

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 2T6  C1   C2    aromatic  1.399  0.020  1.399
 2T6  C1   C6    aromatic  1.393  0.020  1.393
 2T6  C1   C7    single    1.517  0.020  1.517
 2T6  C2   C3    aromatic  1.397  0.020  1.397
 2T6  C2   C9    aromatic  1.456  0.020  1.456
 2T6  C3   C4    aromatic  1.398  0.020  1.398
 2T6  C3   O13   single    1.327  0.020  1.327
 2T6  C4   C5    aromatic  1.385  0.020  1.385
 2T6  C5   C6    aromatic  1.399  0.020  1.399
 2T6  C6   C16   single    1.487  0.020  1.487
 2T6  C7   C8    single    1.488  0.020  1.488
 2T6  C8   C9    aromatic  1.364  0.020  1.364
 2T6  C8   S10   aromatic  1.701  0.020  1.701
 2T6  C9   N12   aromatic  1.360  0.020  1.360
 2T6  S10  C11   aromatic  1.734  0.020  1.734
 2T6  C11  N12   aromatic  1.295  0.020  1.295
 2T6  O13  C14   single    1.439  0.020  1.439
 2T6  C14  P19   single    1.870  0.020  1.870
 2T6  O15  P19   deloc     1.533  0.020  1.533
 2T6  C16  N17   single    1.345  0.020  1.345
 2T6  C16  O18   double    1.226  0.020  1.226
 2T6  P19  O20   deloc     1.529  0.020  1.529
 2T6  P19  O21   deloc     1.533  0.020  1.533
 2T6  C4   H4    single    0.930  0.020  1.080
 2T6  C5   H5    single    0.930  0.020  1.080
 2T6  C7   H7    single    0.970  0.020  1.090
 2T6  C7   H7A   single    0.970  0.020  1.090
 2T6  C11  H11   single    0.930  0.020  1.080
 2T6  C14  H14   single    0.970  0.020  1.090
 2T6  C14  H14A  single    0.970  0.020  1.090
 2T6  N17  HN17  single    0.860  0.020  1.020
 2T6  N17  HN1A  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 2T6  C7    C1   C6    129.18  3.000
 2T6  C7    C1   C2    110.24  3.000
 2T6  C6    C1   C2    120.54  3.000
 2T6  C9    C2   C3    130.58  3.000
 2T6  C9    C2   C1    107.71  3.000
 2T6  C3    C2   C1    121.70  3.000
 2T6  O13   C3   C4    125.35  3.000
 2T6  O13   C3   C2    116.96  3.000
 2T6  C4    C3   C2    117.69  3.000
 2T6  H4    C4   C5    120.17  3.000
 2T6  H4    C4   C3    119.54  3.000
 2T6  C5    C4   C3    120.17  3.000
 2T6  H5    C5   C6    119.90  3.000
 2T6  H5    C5   C4    117.46  3.000
 2T6  C6    C5   C4    122.60  3.000
 2T6  C16   C6   C5    121.94  3.000
 2T6  C16   C6   C1    120.83  3.000
 2T6  C5    C6   C1    117.20  3.000
 2T6  H7A   C7   H7    106.65  3.000
 2T6  H7A   C7   C8    113.01  3.000
 2T6  H7    C7   C8    112.43  3.000
 2T6  H7A   C7   C1    111.99  3.000
 2T6  H7    C7   C1    111.74  3.000
 2T6  C8    C7   C1    101.13  3.000
 2T6  S10   C8   C9    109.63  3.000
 2T6  S10   C8   C7    138.20  3.000
 2T6  C9    C8   C7    112.16  3.000
 2T6  N12   C9   C8    116.63  3.000
 2T6  N12   C9   C2    134.61  3.000
 2T6  C8    C9   C2    108.76  3.000
 2T6  C11   S10  C8     88.70  3.000
 2T6  H11   C11  N12   124.20  3.000
 2T6  H11   C11  S10   120.17  3.000
 2T6  N12   C11  S10   115.64  3.000
 2T6  C11   N12  C9    109.39  3.000
 2T6  C14   O13  C3    120.38  3.000
 2T6  H14A  C14  H14   106.65  3.000
 2T6  H14A  C14  P19   111.31  3.000
 2T6  H14   C14  P19   109.27  3.000
 2T6  H14A  C14  O13   109.45  3.000
 2T6  H14   C14  O13   104.00  3.000
 2T6  P19   C14  O13   115.56  3.000
 2T6  O18   C16  N17   122.07  3.000
 2T6  O18   C16  C6    121.78  3.000
 2T6  N17   C16  C6    116.16  3.000
 2T6  HN1A  N17  HN17  117.04  3.000
 2T6  HN1A  N17  C16   119.56  3.000
 2T6  HN17  N17  C16   122.55  3.000
 2T6  O21   P19  O20   114.55  3.000
 2T6  O21   P19  O15   114.01  3.000
 2T6  O20   P19  O15   114.17  3.000
 2T6  O21   P19  C14   101.13  3.000
 2T6  O20   P19  C14   105.03  3.000
 2T6  O15   P19  C14   106.22  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 2T6  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 2T6  CONST_02  C8    C9   C2   C1      0.00   0.0  0
 2T6  CONST_03  N12   C9   C2   C1    180.00   0.0  0
 2T6  CONST_04  C4    C5   C6   C1      0.00   0.0  0
 2T6  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 2T6  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 2T6  CONST_07  S10   C8   C9   C2    180.00   0.0  0
 2T6  CONST_08  C11   N12  C9   C2    180.00   0.0  0
 2T6  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 2T6  CONST_10  C8    C9   C2   C3    180.00   0.0  0
 2T6  CONST_11  N12   C9   C2   C3      0.00   0.0  0
 2T6  CONST_12  C6    C5   C4   C3      0.00   0.0  0
 2T6  CONST_13  C9    C2   C3   C4    180.00   0.0  0
 2T6  CONST_14  C9    C2   C1   C6    180.00   0.0  0
 2T6  CONST_15  C11   N12  C9   C8      0.00   0.0  0
 2T6  CONST_16  N12   C11  S10  C8      0.00   0.0  0
 2T6  CONST_17  C11   S10  C8   C9      0.00   0.0  0
 2T6  CONST_18  S10   C11  N12  C9      0.00   0.0  0
 2T6  CONST_19  N12   C9   C8   S10     0.00   0.0  0
 2T6  CONST_20  O13   C3   C2   C1    180.00   0.0  0
 2T6  CONST_21  C16   C6   C1   C2    180.00   0.0  0
 2T6  CONST_22  C16   C6   C5   C4    180.00   0.0  0
 2T6  CONST_23  O13   C3   C4   C5    180.00   0.0  0
 2T6  CONST_24  C16   C6   C1   C7      0.00   0.0  0
 2T6  CONST_25  O13   C3   C2   C9      0.00   0.0  0
 2T6  CONST_26  H5    C5   C6   C1    180.00   0.0  0
 2T6  CONST_27  H4    C4   C3   C2    180.00   0.0  0
 2T6  CONST_28  H11   C11  S10  C8    180.00   0.0  0
 2T6  CONST_29  HN17  N17  C16  C6      0.00   0.0  0
 2T6  CONST_30  HN1A  N17  C16  C6    180.00   0.0  0
 2T6  Var_01    H7    C7   C1   C2    119.19  30.0  1
 2T6  Var_02    N17   C16  C6   C1   -156.23  30.0  2
 2T6  Var_03    P19   C14  O13  C3     93.47  30.0  3
 2T6  Var_04    O15   P19  C14  O13   -69.11  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 2T6  plan-1  C6    0.020
 2T6  plan-1  C16   0.020
 2T6  plan-1  N17   0.020
 2T6  plan-1  O18   0.020
 2T6  plan-1  HN17  0.020
 2T6  plan-1  HN1A  0.020
 2T6  plan-2  C1    0.020
 2T6  plan-2  C2    0.020
 2T6  plan-2  C3    0.020
 2T6  plan-2  C4    0.020
 2T6  plan-2  C5    0.020
 2T6  plan-2  C6    0.020
 2T6  plan-2  C7    0.020
 2T6  plan-2  C8    0.020
 2T6  plan-2  C9    0.020
 2T6  plan-2  S10   0.020
 2T6  plan-2  C11   0.020
 2T6  plan-2  N12   0.020
 2T6  plan-2  O13   0.020
 2T6  plan-2  C16   0.020
 2T6  plan-2  H4    0.020
 2T6  plan-2  H5    0.020
 2T6  plan-2  H11   0.020

