# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 20:26:38 2022
#   Inital geometry file: a 118 line input string
#   Ligand name: 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1sc(nc1C)N(CCC(O)=O)c2ccc(cc2)[S](N)(=O)=O
#
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
 D9I  D9I  "3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid"  ligand  45  27  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D9I
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
 D9I  C4   C  CR6    0   0.275  -4.4456   4.3805  13.6521
 D9I  C5   C  CR16   0  -0.243  -3.4753   3.4802  14.0879
 D9I  C6   C  CR16   0  -0.216  -3.8101   2.4825  14.9834
 D9I  C12  C  CH2    0  -0.317  -4.7005   5.3854  11.3874
 D9I  C13  C  CH2    0  -0.558  -3.8237   4.6694  10.3766
 D9I  O24  O  O      0  -0.471  -0.7117   8.1476  16.2339
 D9I  O25  O  O2     0  -0.460  -0.1691   9.5827  14.5968
 D9I  C26  C  CH2    0  -0.177   0.7125  10.3051  15.4690
 D9I  C27  C  CH3    0  -0.687   1.2838  11.4636  14.6880
 D9I  C21  C  CR5    0  -0.440  -1.6706   7.8843  14.1171
 D9I  S18  S  S2     0   0.221  -2.5604   6.4875  14.6578
 D9I  C20  C  CR5    0   0.404  -1.9309   8.1235  12.7908
 D9I  C22  C  CH3    0  -0.735  -1.3698   9.2221  11.9493
 D9I  N19  N  N      0  -0.471  -2.7898   7.2503  12.2088
 D9I  C17  C  CR5    0   0.325  -3.2085   6.3415  13.0536
 D9I  N11  N  NT     0  -0.553  -4.1125   5.3987  12.7318
 D9I  C14  C  C      0   0.407  -3.6885   3.1524  10.6327
 D9I  O16  O  O      0  -0.607  -2.5609   2.6506  10.4593
 D9I  O15  O  OC    -1  -0.606  -4.7334   2.5562  10.9630
 D9I  C3   C  CR16   0  -0.256  -5.7502   4.2767  14.1159
 D9I  C2   C  CR16   0  -0.238  -6.0969   3.2681  15.0008
 D9I  C1   C  CR6    0  -0.205  -5.1236   2.3780  15.4257
 D9I  S7   S  S      0   1.361  -5.5377   1.1017  16.5818
 D9I  O8   O  OS     0  -0.660  -4.5234   1.0550  17.6238
 D9I  O9   O  OS     0  -0.644  -6.9289   1.2867  16.9692
 D9I  N10  N  NC2    0  -0.887  -5.2997  -0.2496  15.6629
 D9I  H1   H  HCR6   0   0.290  -2.4643   3.5457  13.7074
 D9I  H2   H  HCR6   0   0.289  -3.0542   1.7792  15.3070
 D9I  H3   H  HCH2   0   0.251  -4.8830   6.4174  11.0912
 D9I  H4   H  HCH2   0   0.256  -5.6668   4.8907  11.4614
 D9I  H5   H  HCH2   0   0.217  -2.8452   5.1500  10.3285
 D9I  H6   H  HCH2   0   0.234  -4.2835   4.8084   9.3912
 D9I  H7   H  HCH2   0   0.233   1.5063   9.6425  15.8202
 D9I  H8   H  HCH2   0   0.233   0.1604  10.6591  16.3420
 D9I  H9   H  HCH3   0   0.239   1.9641  12.0248  15.3278
 D9I  H10  H  HCH3   0   0.236   1.8462  11.1241  13.8182
 D9I  H11  H  HCH3   0   0.236   0.5017  12.1448  14.3529
 D9I  H12  H  HCH3   0   0.252  -1.7562   9.1379  10.9365
 D9I  H13  H  HCH3   0   0.256  -1.6399  10.2026  12.3402
 D9I  H14  H  HCH3   0   0.256  -0.2821   9.1805  11.9076
 D9I  H16  H  HCR6   0   0.282  -6.4996   4.9842  13.7862
 D9I  H17  H  HCR6   0   0.287  -7.1153   3.1914  15.3553
 D9I  H18  H  HNC2   0   0.418  -5.1440  -1.0721  16.2384
 D9I  H19  H  HNC2   0   0.415  -6.0485  -0.4145  14.9978
 D9I  C23  C  C      0   0.560  -0.8149   8.5347  15.0886

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
 D9I  O16  C14  deloc     1.246  0.020  1.246
 D9I  C14  C13  single    1.544  0.020  1.544
 D9I  C14  O15  deloc     1.248  0.020  1.248
 D9I  C13  C12  single    1.518  0.020  1.518
 D9I  C12  N11  single    1.467  0.020  1.467
 D9I  C22  C20  single    1.493  0.020  1.493
 D9I  N19  C20  aromatic  1.356  0.020  1.356
 D9I  N19  C17  aromatic  1.310  0.020  1.310
 D9I  N11  C17  single    1.345  0.020  1.345
 D9I  N11  C4   single    1.412  0.020  1.412
 D9I  C20  C21  aromatic  1.373  0.020  1.373
 D9I  C17  S18  aromatic  1.736  0.020  1.736
 D9I  C4   C5   aromatic  1.394  0.020  1.394
 D9I  C4   C3   aromatic  1.388  0.020  1.388
 D9I  C5   C6   aromatic  1.382  0.020  1.382
 D9I  C21  S18  aromatic  1.742  0.020  1.742
 D9I  C21  C23  single    1.449  0.020  1.449
 D9I  C3   C2   aromatic  1.386  0.020  1.386
 D9I  C27  C26  single    1.509  0.020  1.509
 D9I  O25  C23  single    1.326  0.020  1.326
 D9I  O25  C26  single    1.435  0.020  1.435
 D9I  C6   C1   aromatic  1.390  0.020  1.390
 D9I  C23  O24  double    1.213  0.020  1.213
 D9I  C2   C1   aromatic  1.386  0.020  1.386
 D9I  C1   S7   single    1.771  0.020  1.771
 D9I  N10  S7   single    1.651  0.020  1.651
 D9I  O9   S7   double    1.456  0.020  1.456
 D9I  S7   O8   double    1.455  0.020  1.455
 D9I  C5   H1   single    0.930  0.020  1.080
 D9I  C6   H2   single    0.930  0.020  1.080
 D9I  C12  H3   single    0.970  0.020  1.090
 D9I  C12  H4   single    0.970  0.020  1.090
 D9I  C13  H5   single    0.970  0.020  1.090
 D9I  C13  H6   single    0.970  0.020  1.090
 D9I  C26  H7   single    0.970  0.020  1.090
 D9I  C26  H8   single    0.970  0.020  1.090
 D9I  C27  H9   single    0.970  0.020  1.090
 D9I  C27  H10  single    0.970  0.020  1.090
 D9I  C27  H11  single    0.970  0.020  1.090
 D9I  C22  H12  single    0.970  0.020  1.090
 D9I  C22  H13  single    0.970  0.020  1.090
 D9I  C22  H14  single    0.970  0.020  1.090
 D9I  C3   H16  single    0.930  0.020  1.080
 D9I  C2   H17  single    0.930  0.020  1.080
 D9I  N10  H18  single    0.890  0.020  1.040
 D9I  N10  H19  single    0.890  0.020  1.040

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
 D9I  C3   C4   N11  119.55  3.000
 D9I  C3   C4   C5   120.10  3.000
 D9I  N11  C4   C5   120.35  3.000
 D9I  H1   C5   C6   119.86  3.000
 D9I  H1   C5   C4   120.09  3.000
 D9I  C6   C5   C4   120.03  3.000
 D9I  H2   C6   C1   121.08  3.000
 D9I  H2   C6   C5   119.59  3.000
 D9I  C1   C6   C5   119.31  3.000
 D9I  H4   C12  H3   107.49  3.000
 D9I  H4   C12  N11  107.32  3.000
 D9I  H3   C12  N11  107.92  3.000
 D9I  H4   C12  C13  110.11  3.000
 D9I  H3   C12  C13  111.27  3.000
 D9I  N11  C12  C13  112.52  3.000
 D9I  H6   C13  H5   106.30  3.000
 D9I  H6   C13  C14  108.08  3.000
 D9I  H5   C13  C14  111.18  3.000
 D9I  H6   C13  C12  107.25  3.000
 D9I  H5   C13  C12  109.86  3.000
 D9I  C14  C13  C12  113.80  3.000
 D9I  C26  O25  C23  118.15  3.000
 D9I  H8   C26  H7   107.89  3.000
 D9I  H8   C26  C27  110.87  3.000
 D9I  H7   C26  C27  110.91  3.000
 D9I  H8   C26  O25  109.79  3.000
 D9I  H7   C26  O25  109.67  3.000
 D9I  C27  C26  O25  107.72  3.000
 D9I  H11  C27  H10  108.64  3.000
 D9I  H11  C27  H9   107.86  3.000
 D9I  H10  C27  H9   107.87  3.000
 D9I  H11  C27  C26  111.54  3.000
 D9I  H10  C27  C26  111.66  3.000
 D9I  H9   C27  C26  109.14  3.000
 D9I  C20  C21  S18  110.05  3.000
 D9I  S18  C21  C23  116.97  3.000
 D9I  C20  C21  C23  132.97  3.000
 D9I  C17  S18  C21   88.36  3.000
 D9I  N19  C20  C22  118.02  3.000
 D9I  N19  C20  C21  115.00  3.000
 D9I  C22  C20  C21  126.98  3.000
 D9I  H14  C22  H13  107.19  3.000
 D9I  H14  C22  H12  108.44  3.000
 D9I  H13  C22  H12  108.41  3.000
 D9I  H14  C22  C20  111.63  3.000
 D9I  H13  C22  C20  111.52  3.000
 D9I  H12  C22  C20  109.54  3.000
 D9I  C17  N19  C20  111.87  3.000
 D9I  N11  C17  N19  123.16  3.000
 D9I  N11  C17  S18  122.06  3.000
 D9I  N19  C17  S18  114.73  3.000
 D9I  C17  N11  C12  119.66  3.000
 D9I  C17  N11  C4   120.52  3.000
 D9I  C12  N11  C4   119.73  3.000
 D9I  O15  C14  O16  127.02  3.000
 D9I  O15  C14  C13  116.10  3.000
 D9I  O16  C14  C13  116.85  3.000
 D9I  H16  C3   C2   119.81  3.000
 D9I  H16  C3   C4   120.01  3.000
 D9I  C2   C3   C4   120.19  3.000
 D9I  H17  C2   C1   121.03  3.000
 D9I  H17  C2   C3   119.78  3.000
 D9I  C1   C2   C3   119.18  3.000
 D9I  S7   C1   C2   119.92  3.000
 D9I  S7   C1   C6   118.87  3.000
 D9I  C2   C1   C6   121.19  3.000
 D9I  N10  S7   O9   112.94  3.000
 D9I  O9   S7   O8   118.67  3.000
 D9I  N10  S7   O8   105.77  3.000
 D9I  O8   S7   C1   109.12  3.000
 D9I  O9   S7   C1   107.79  3.000
 D9I  N10  S7   C1   101.11  3.000
 D9I  H19  N10  H18  110.65  3.000
 D9I  H19  N10  S7   113.03  3.000
 D9I  H18  N10  S7   111.68  3.000
 D9I  C21  C23  O25  113.20  3.000
 D9I  O25  C23  O24  124.12  3.000
 D9I  C21  C23  O24  122.68  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
 D9I  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 D9I  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 D9I  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 D9I  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 D9I  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 D9I  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 D9I  CONST_07  C17  N19  C20  C21     0.00   0.0  0
 D9I  CONST_08  N19  C17  S18  C21     0.00   0.0  0
 D9I  CONST_09  C20  N19  C17  S18     0.00   0.0  0
 D9I  CONST_10  N19  C20  C21  S18     0.00   0.0  0
 D9I  CONST_11  C17  S18  C21  C20     0.00   0.0  0
 D9I  CONST_12  S7   C1   C6   C5    180.00   0.0  0
 D9I  CONST_13  N11  C4   C5   C6    180.00   0.0  0
 D9I  CONST_14  N19  C20  C21  C23   180.00   0.0  0
 D9I  CONST_15  C17  S18  C21  C23   180.00   0.0  0
 D9I  CONST_16  N11  C17  S18  C21   180.00   0.0  0
 D9I  CONST_17  C22  C20  C21  S18   180.00   0.0  0
 D9I  CONST_18  N11  C17  N19  C20   180.00   0.0  0
 D9I  CONST_19  C17  N19  C20  C22   180.00   0.0  0
 D9I  CONST_20  C2   C3   C4   N11   180.00   0.0  0
 D9I  CONST_21  S7   C1   C2   C3    180.00   0.0  0
 D9I  CONST_22  H2   C6   C5   C4    180.00   0.0  0
 D9I  CONST_23  H17  C2   C3   C4    180.00   0.0  0
 D9I  CONST_24  H16  C3   C4   C5    180.00   0.0  0
 D9I  CONST_25  H17  C2   C1   C6    180.00   0.0  0
 D9I  CONST_26  H1   C5   C4   C3    180.00   0.0  0
 D9I  CONST_27  H2   C6   C1   C2    180.00   0.0  0
 D9I  CONST_28  H1   C5   C6   C1    180.00   0.0  0
 D9I  CONST_29  H16  C3   C2   C1    180.00   0.0  0
 D9I  Var_01    N19  C17  N11  C4    174.91  30.0  2
 D9I  Var_02    S18  C17  N11  C4     -8.01  30.0  2
 D9I  Var_03    C17  N11  C4   C5    -62.21  30.0  2
 D9I  Var_04    C3   C4   N11  C17   118.15  30.0  2
 D9I  Var_05    C12  N11  C4   C5    114.36  30.0  2
 D9I  Var_06    N10  S7   C1   C6    -66.34  30.0  2
 D9I  Var_07    O9   S7   C1   C6    174.96  30.0  2
 D9I  Var_08    O8   S7   C1   C6     44.84  30.0  2
 D9I  Var_09    N19  C17  N11  C12    -1.66  30.0  2
 D9I  Var_10    S18  C17  N11  C12   175.43  30.0  2
 D9I  Var_11    C3   C4   N11  C12   -65.29  30.0  2
 D9I  Var_12    C20  C21  C23  O24  -178.99  30.0  3
 D9I  Var_13    S18  C21  C23  O24    -0.41  30.0  3
 D9I  Var_14    C20  C21  C23  O25     1.08  30.0  3
 D9I  Var_15    S18  C21  C23  O25   179.67  30.0  3
 D9I  Var_16    N10  S7   C1   C2    115.05  30.0  2
 D9I  Var_17    O9   S7   C1   C2     -3.65  30.0  2
 D9I  Var_18    O8   S7   C1   C2   -133.77  30.0  2
 D9I  Var_19    H12  C22  C20  C21   179.27  30.0  2
 D9I  Var_20    H13  C22  C20  C21   -60.72  30.0  2
 D9I  Var_21    H14  C22  C20  C21    59.15  30.0  2
 D9I  Var_22    H12  C22  C20  N19    -0.53  30.0  2
 D9I  Var_23    H13  C22  C20  N19   119.48  30.0  2
 D9I  Var_24    H14  C22  C20  N19  -120.64  30.0  2
 D9I  Var_25    C13  C12  N11  C4    -92.87  30.0  3
 D9I  Var_26    C17  N11  C12  C13    83.72  30.0  3
 D9I  Var_27    C21  C23  O25  C26  -179.84  30.0  3
 D9I  Var_28    H3   C12  N11  C4    143.98  30.0  3
 D9I  Var_29    H4   C12  N11  C4     28.40  30.0  3
 D9I  Var_30    H3   C12  N11  C17   -39.43  30.0  3
 D9I  Var_31    H4   C12  N11  C17  -155.00  30.0  3
 D9I  Var_32    H18  N10  S7   C1    158.13  30.0  3
 D9I  Var_33    H19  N10  S7   C1    -76.32  30.0  3
 D9I  Var_34    O16  C14  C13  C12  -139.75  30.0  3
 D9I  Var_35    O15  C14  C13  C12    41.83  30.0  3
 D9I  Var_36    C26  O25  C23  O24     0.24  30.0  1
 D9I  Var_37    C27  C26  O25  C23  -178.28  30.0  3
 D9I  Var_38    C14  C13  C12  N11    66.82  30.0  2
 D9I  Var_39    H7   C26  O25  C23    60.91  30.0  3
 D9I  Var_40    H8   C26  O25  C23   -57.46  30.0  3
 D9I  Var_41    H9   C27  C26  O25  -179.57  30.0  3
 D9I  Var_42    H10  C27  C26  O25   -60.41  30.0  3
 D9I  Var_43    H11  C27  C26  O25    61.36  30.0  3
 D9I  Var_44    H5   C13  C12  N11   -58.57  30.0  2
 D9I  Var_45    H6   C13  C12  N11  -173.70  30.0  2
 D9I  Var_46    H3   C12  C13  C14  -171.92  30.0  3
 D9I  Var_47    H4   C12  C13  C14   -52.85  30.0  3
 D9I  Var_48    H5   C13  C14  O16   -15.07  30.0  3
 D9I  Var_49    H6   C13  C14  O16   101.23  30.0  3
 D9I  Var_50    H5   C13  C14  O15   166.51  30.0  3
 D9I  Var_51    H6   C13  C14  O15   -77.19  30.0  3
 D9I  Var_52    H18  N10  S7   O8     44.41  30.0  3
 D9I  Var_53    H19  N10  S7   O8    169.95  30.0  3
 D9I  Var_54    H18  N10  S7   O9    -86.96  30.0  3
 D9I  Var_55    H19  N10  S7   O9     38.59  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
 D9I  plan-1  C21  0.020
 D9I  plan-1  S18  0.020
 D9I  plan-1  C20  0.020
 D9I  plan-1  C22  0.020
 D9I  plan-1  N19  0.020
 D9I  plan-1  C17  0.020
 D9I  plan-1  N11  0.020
 D9I  plan-1  C23  0.020
 D9I  plan-2  C4   0.020
 D9I  plan-2  C5   0.020
 D9I  plan-2  C6   0.020
 D9I  plan-2  N11  0.020
 D9I  plan-2  C3   0.020
 D9I  plan-2  C2   0.020
 D9I  plan-2  C1   0.020
 D9I  plan-2  S7   0.020
 D9I  plan-2  H1   0.020
 D9I  plan-2  H2   0.020
 D9I  plan-2  H16  0.020
 D9I  plan-2  H17  0.020
 D9I  plan-3  C13  0.020
 D9I  plan-3  C14  0.020
 D9I  plan-3  O16  0.020
 D9I  plan-3  O15  0.020
 D9I  plan-4  O24  0.020
 D9I  plan-4  O25  0.020
 D9I  plan-4  C21  0.020
 D9I  plan-4  C23  0.020

