# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 18:54:13 2022
#   Inital geometry file: a 117 line input string
#   Ligand name: 3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)N(CCC(O)=O)c2sc(Cl)c(n2)c3ccc(Cl)cc3
#
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
 D85  D85  "3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid"  ligand  43  29  .  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_D85
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
 D85  C13   C   CH2    0  -0.584  17.9585   6.5757  10.7341
 D85  C14   C   C      0   0.418  17.7078   6.4121   9.2196
 D85  C12   C   CH2    0  -0.310  16.7914   7.1878  11.4903
 D85  C17   C   CR5    0   0.303  17.7282   8.3617  13.4113
 D85  C5    C   CR16   0  -0.249  17.6853   5.4465  14.3709
 D85  C6    C   CR16   0  -0.217  17.3323   4.4008  15.2048
 D85  C4    C   CR6    0   0.246  16.6970   6.2311  13.7790
 D85  C3    C   CR16   0  -0.246  15.3548   5.9566  14.0153
 D85  C2    C   CR16   0  -0.233  14.9940   4.9056  14.8426
 D85  C1    C   CR6    0  -0.203  15.9875   4.1382  15.4310
 D85  C26   C   CR6    0  -0.050  20.5586  13.5675  11.3680
 D85  C25   C   CR16   0  -0.196  20.6218  12.2890  10.8354
 D85  C24   C   CR16   0  -0.295  20.0302  11.2419  11.5211
 D85  C28   C   CR16   0  -0.192  19.9081  13.8086  12.5673
 D85  C27   C   CR16   0  -0.309  19.3241  12.7510  13.2463
 D85  C22   C   CR6    0   0.071  19.3851  11.4533  12.7404
 D85  C20   C   CR5    0   0.447  18.7732  10.3138  13.4338
 D85  C21   C   CR5    0  -0.412  18.7275  10.0928  14.7732
 D85  CL23  CL  CL     0  -0.081  19.4127  11.0004  16.0454
 D85  S18   S   S2     0   0.253  17.9361   8.5890  15.1325
 D85  N19   N   N      0  -0.472  18.2098   9.3169  12.6794
 D85  N11   N   NT     0  -0.557  17.0465   7.3024  12.9294
 D85  O16   O   OC    -1  -0.613  18.7009   6.0987   8.5356
 D85  O15   O   O      0  -0.603  16.5417   6.5923   8.8140
 D85  S7    S   S      0   1.363  15.5477   2.8107  16.5199
 D85  O8    O   OS     0  -0.658  16.5277   2.7353  17.5921
 D85  O9    O   OS     0  -0.643  14.1417   2.9692  16.8616
 D85  N10   N   NC2    0  -0.888  15.8296   1.4970  15.5596
 D85  H1    H   HCH2   0   0.231  18.1864   5.5893  11.1542
 D85  H2    H   HCH2   0   0.229  18.8582   7.1776  10.8867
 D85  H3    H   HCH2   0   0.246  16.5550   8.1809  11.1108
 D85  H4    H   HCH2   0   0.254  15.8970   6.5781  11.3729
 D85  H5    H   HCR6   0   0.291  18.7297   5.6495  14.1723
 D85  H6    H   HCR6   0   0.290  18.1042   3.7946  15.6597
 D85  H7    H   HCR6   0   0.283  14.5908   6.5735  13.5605
 D85  H8    H   HCR6   0   0.288  13.9486   4.7045  15.0309
 D85  H9    H   HCR6   0   0.280  21.1262  12.1074   9.8960
 D85  H10   H   HCR6   0   0.265  20.0789  10.2453  11.1030
 D85  H11   H   HCR6   0   0.281  19.8454  14.8109  12.9685
 D85  H12   H   HCR6   0   0.261  18.7957  12.9597  14.1660
 D85  H14   H   HNC2   0   0.419  15.9706   0.6544  16.1096
 D85  H15   H   HNC2   0   0.415  15.1044   1.3520  14.8643
 D85  CL29  CL  CL     0  -0.124  21.2936  14.8840  10.5176

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
 D85  O15   C14   deloc     1.248  0.020  1.248
 D85  O16   C14   deloc     1.246  0.020  1.246
 D85  C14   C13   single    1.544  0.020  1.544
 D85  C25   C24   aromatic  1.384  0.020  1.384
 D85  C25   C26   aromatic  1.386  0.020  1.386
 D85  CL29  C26   single    1.731  0.020  1.731
 D85  C13   C12   single    1.519  0.020  1.519
 D85  C24   C22   aromatic  1.396  0.020  1.396
 D85  C12   N11   single    1.466  0.020  1.466
 D85  C26   C28   aromatic  1.385  0.020  1.385
 D85  N19   C20   aromatic  1.371  0.020  1.371
 D85  N19   C17   aromatic  1.296  0.020  1.296
 D85  C22   C20   single    1.468  0.020  1.468
 D85  C22   C27   aromatic  1.394  0.020  1.394
 D85  C28   C27   aromatic  1.386  0.020  1.386
 D85  N11   C17   single    1.349  0.020  1.349
 D85  N11   C4    single    1.411  0.020  1.411
 D85  C20   C21   aromatic  1.358  0.020  1.358
 D85  C17   S18   aromatic  1.749  0.020  1.749
 D85  C4    C5    aromatic  1.394  0.020  1.394
 D85  C4    C3    aromatic  1.390  0.020  1.390
 D85  C5    C6    aromatic  1.383  0.020  1.383
 D85  C3    C2    aromatic  1.385  0.020  1.385
 D85  C21   S18   aromatic  1.737  0.020  1.737
 D85  C21   CL23  single    1.706  0.020  1.706
 D85  C6    C1    aromatic  1.389  0.020  1.389
 D85  C2    C1    aromatic  1.386  0.020  1.386
 D85  C1    S7    single    1.772  0.020  1.772
 D85  N10   S7    single    1.651  0.020  1.651
 D85  O9    S7    double    1.456  0.020  1.456
 D85  S7    O8    double    1.455  0.020  1.455
 D85  C13   H1    single    0.970  0.020  1.090
 D85  C13   H2    single    0.970  0.020  1.090
 D85  C12   H3    single    0.970  0.020  1.090
 D85  C12   H4    single    0.970  0.020  1.090
 D85  C5    H5    single    0.930  0.020  1.080
 D85  C6    H6    single    0.930  0.020  1.080
 D85  C3    H7    single    0.930  0.020  1.080
 D85  C2    H8    single    0.930  0.020  1.080
 D85  C25   H9    single    0.930  0.020  1.080
 D85  C24   H10   single    0.930  0.020  1.080
 D85  C28   H11   single    0.930  0.020  1.080
 D85  C27   H12   single    0.930  0.020  1.080
 D85  N10   H14   single    0.890  0.020  1.040
 D85  N10   H15   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
 D85  H2    C13  H1    105.72  3.000
 D85  H2    C13  C12   109.93  3.000
 D85  H1    C13  C12   109.36  3.000
 D85  H2    C13  C14   109.20  3.000
 D85  H1    C13  C14   108.32  3.000
 D85  C12   C13  C14   113.97  3.000
 D85  O15   C14  O16   127.07  3.000
 D85  O16   C14  C13   115.83  3.000
 D85  O15   C14  C13   117.09  3.000
 D85  H4    C12  H3    107.14  3.000
 D85  H4    C12  N11   107.01  3.000
 D85  H3    C12  N11   107.97  3.000
 D85  H4    C12  C13   110.60  3.000
 D85  H3    C12  C13   111.14  3.000
 D85  N11   C12  C13   112.73  3.000
 D85  N11   C17  N19   124.39  3.000
 D85  N11   C17  S18   120.93  3.000
 D85  N19   C17  S18   114.57  3.000
 D85  H5    C5   C4    120.05  3.000
 D85  H5    C5   C6    119.91  3.000
 D85  C4    C5   C6    120.04  3.000
 D85  H6    C6   C1    121.10  3.000
 D85  H6    C6   C5    119.67  3.000
 D85  C1    C6   C5    119.22  3.000
 D85  N11   C4   C3    119.42  3.000
 D85  C3    C4   C5    120.09  3.000
 D85  N11   C4   C5    120.49  3.000
 D85  H7    C3   C2    119.97  3.000
 D85  H7    C3   C4    119.85  3.000
 D85  C2    C3   C4    120.18  3.000
 D85  H8    C2   C1    121.07  3.000
 D85  H8    C2   C3    119.80  3.000
 D85  C1    C2   C3    119.13  3.000
 D85  S7    C1   C2    119.83  3.000
 D85  S7    C1   C6    118.82  3.000
 D85  C2    C1   C6    121.34  3.000
 D85  C28   C26  C25   120.96  3.000
 D85  C28   C26  CL29  119.49  3.000
 D85  C25   C26  CL29  119.55  3.000
 D85  H9    C25  C24   120.17  3.000
 D85  H9    C25  C26   120.65  3.000
 D85  C24   C25  C26   119.19  3.000
 D85  H10   C24  C22   119.87  3.000
 D85  H10   C24  C25   119.09  3.000
 D85  C22   C24  C25   121.05  3.000
 D85  H11   C28  C27   120.07  3.000
 D85  H11   C28  C26   120.64  3.000
 D85  C27   C28  C26   119.29  3.000
 D85  H12   C27  C22   120.65  3.000
 D85  H12   C27  C28   118.40  3.000
 D85  C22   C27  C28   120.93  3.000
 D85  C20   C22  C27   122.21  3.000
 D85  C27   C22  C24   118.57  3.000
 D85  C20   C22  C24   119.20  3.000
 D85  N19   C20  C21   114.22  3.000
 D85  C21   C20  C22   127.32  3.000
 D85  N19   C20  C22   118.42  3.000
 D85  S18   C21  CL23  119.29  3.000
 D85  CL23  C21  C20   129.43  3.000
 D85  S18   C21  C20   111.11  3.000
 D85  C21   S18  C17    87.89  3.000
 D85  C20   N19  C17   112.20  3.000
 D85  C4    N11  C17   120.42  3.000
 D85  C4    N11  C12   119.24  3.000
 D85  C17   N11  C12   120.01  3.000
 D85  N10   S7   O9    112.83  3.000
 D85  O9    S7   O8    118.91  3.000
 D85  N10   S7   O8    105.80  3.000
 D85  O8    S7   C1    108.93  3.000
 D85  O9    S7   C1    107.60  3.000
 D85  N10   S7   C1    101.32  3.000
 D85  H15   N10  H14   110.57  3.000
 D85  H15   N10  S7    112.95  3.000
 D85  H14   N10  S7    111.63  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
 D85  CONST_01  C22   C20  N19  C17    180.00   0.0  0
 D85  CONST_02  C21   C20  N19  C17      0.00   0.0  0
 D85  CONST_03  C20   C21  S18  C17      0.00   0.0  0
 D85  CONST_04  C2    C3   C4   C5       0.00   0.0  0
 D85  CONST_05  C2    C1   C6   C5       0.00   0.0  0
 D85  CONST_06  C3    C4   C5   C6       0.00   0.0  0
 D85  CONST_07  C3    C2   C1   C6       0.00   0.0  0
 D85  CONST_08  C1    C6   C5   C4       0.00   0.0  0
 D85  CONST_09  C1    C2   C3   C4       0.00   0.0  0
 D85  CONST_10  C22   C24  C25  C26      0.00   0.0  0
 D85  CONST_11  C22   C27  C28  C26      0.00   0.0  0
 D85  CONST_12  C20   C22  C24  C25    180.00   0.0  0
 D85  CONST_13  C27   C22  C24  C25      0.00   0.0  0
 D85  CONST_14  C27   C28  C26  C25      0.00   0.0  0
 D85  CONST_15  C28   C26  C25  C24      0.00   0.0  0
 D85  CONST_18  C28   C27  C22  C24      0.00   0.0  0
 D85  CONST_19  C20   C22  C27  C28    180.00   0.0  0
 D85  CONST_22  S18   C21  C20  C22    180.00   0.0  0
 D85  CONST_23  S18   C17  N19  C20      0.00   0.0  0
 D85  CONST_24  N19   C17  S18  C21      0.00   0.0  0
 D85  CONST_25  N19   C20  C21  S18      0.00   0.0  0
 D85  CONST_26  CL23  C21  S18  C17    180.00   0.0  0
 D85  CONST_27  S7    C1   C6   C5     180.00   0.0  0
 D85  CONST_28  N11   C4   C5   C6     180.00   0.0  0
 D85  CONST_29  S7    C1   C2   C3     180.00   0.0  0
 D85  CONST_30  N11   C4   C3   C2     180.00   0.0  0
 D85  CONST_31  C24   C25  C26  CL29   180.00   0.0  0
 D85  CONST_32  C27   C28  C26  CL29   180.00   0.0  0
 D85  CONST_33  CL23  C21  C20  C22      0.00   0.0  0
 D85  CONST_34  N11   C17  N19  C20    180.00   0.0  0
 D85  CONST_35  N11   C17  S18  C21    180.00   0.0  0
 D85  CONST_36  N19   C20  C21  CL23   180.00   0.0  0
 D85  CONST_37  H7    C3   C4   C5     180.00   0.0  0
 D85  CONST_38  H8    C2   C1   C6     180.00   0.0  0
 D85  CONST_39  H6    C6   C5   C4     180.00   0.0  0
 D85  CONST_40  H8    C2   C3   C4     180.00   0.0  0
 D85  CONST_41  H5    C5   C4   C3     180.00   0.0  0
 D85  CONST_42  H6    C6   C1   C2     180.00   0.0  0
 D85  CONST_43  H5    C5   C6   C1     180.00   0.0  0
 D85  CONST_44  H7    C3   C2   C1     180.00   0.0  0
 D85  CONST_45  H10   C24  C25  C26    180.00   0.0  0
 D85  CONST_46  H12   C27  C28  C26    180.00   0.0  0
 D85  CONST_47  H11   C28  C26  C25    180.00   0.0  0
 D85  CONST_48  H12   C27  C22  C24    180.00   0.0  0
 D85  CONST_49  H9    C25  C26  C28    180.00   0.0  0
 D85  CONST_50  H10   C24  C22  C27    180.00   0.0  0
 D85  CONST_51  H9    C25  C24  C22    180.00   0.0  0
 D85  CONST_52  H11   C28  C27  C22    180.00   0.0  0
 D85  CONST_53  H10   C24  C22  C20      0.00   0.0  0
 D85  CONST_54  H12   C27  C22  C20      0.00   0.0  0
 D85  Var_01    C5    C4   N11  C17    -64.07  30.0  2
 D85  Var_02    C3    C4   N11  C17    116.37  30.0  2
 D85  Var_03    N19   C17  N11  C4     172.43  30.0  2
 D85  Var_04    S18   C17  N11  C4     -11.61  30.0  2
 D85  Var_05    N19   C17  N11  C12     -0.88  30.0  2
 D85  Var_06    S18   C17  N11  C12    175.08  30.0  2
 D85  Var_07    C5    C4   N11  C12    109.29  30.0  2
 D85  Var_08    C3    C4   N11  C12    -70.27  30.0  2
 D85  Var_09    N10   S7   C1   C6     -76.25  30.0  2
 D85  Var_10    O9    S7   C1   C6     165.15  30.0  2
 D85  Var_11    O8    S7   C1   C6      34.99  30.0  2
 D85  Var_12    N10   S7   C1   C2     104.87  30.0  2
 D85  Var_13    O9    S7   C1   C2     -13.73  30.0  2
 D85  Var_14    O8    S7   C1   C2    -143.89  30.0  2
 D85  Var_15    C17   N11  C12  C13     83.72  30.0  3
 D85  Var_16    C4    N11  C12  C13    -89.66  30.0  3
 D85  Var_17    H3    C12  N11  C17    -39.43  30.0  2
 D85  Var_18    H4    C12  N11  C17   -154.47  30.0  2
 D85  Var_19    H3    C12  N11  C4     147.18  30.0  2
 D85  Var_20    H4    C12  N11  C4      32.14  30.0  2
 D85  Var_21    H14   N10  S7   C1     158.30  30.0  3
 D85  Var_22    H15   N10  S7   C1     -76.36  30.0  3
 D85  Var_23    N11   C12  C13  C14    178.69  30.0  3
 D85  Var_24    O15   C14  C13  C12    -10.76  30.0  2
 D85  Var_25    O16   C14  C13  C12    169.94  30.0  2
 D85  Var_26    H3    C12  C13  C14    -59.94  30.0  3
 D85  Var_27    H4    C12  C13  C14     58.93  30.0  3
 D85  Var_28    H1    C13  C12  N11     57.30  30.0  1
 D85  Var_29    H2    C13  C12  N11    -58.35  30.0  1
 D85  Var_30    H1    C13  C14  O16    -68.10  30.0  3
 D85  Var_31    H2    C13  C14  O16     46.58  30.0  3
 D85  Var_32    H1    C13  C14  O15    111.21  30.0  3
 D85  Var_33    H2    C13  C14  O15   -134.12  30.0  3
 D85  Var_34    H14   N10  S7   O8      44.69  30.0  3
 D85  Var_35    H15   N10  S7   O8     170.03  30.0  3
 D85  Var_36    H14   N10  S7   O9     -86.93  30.0  3
 D85  Var_37    H15   N10  S7   O9      38.41  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
 D85  plan-1  C17   0.020
 D85  plan-1  C22   0.020
 D85  plan-1  C20   0.020
 D85  plan-1  C21   0.020
 D85  plan-1  CL23  0.020
 D85  plan-1  S18   0.020
 D85  plan-1  N19   0.020
 D85  plan-1  N11   0.020
 D85  plan-2  C5    0.020
 D85  plan-2  C6    0.020
 D85  plan-2  C4    0.020
 D85  plan-2  C3    0.020
 D85  plan-2  C2    0.020
 D85  plan-2  C1    0.020
 D85  plan-2  N11   0.020
 D85  plan-2  S7    0.020
 D85  plan-2  H5    0.020
 D85  plan-2  H6    0.020
 D85  plan-2  H7    0.020
 D85  plan-2  H8    0.020
 D85  plan-3  C26   0.020
 D85  plan-3  C25   0.020
 D85  plan-3  C24   0.020
 D85  plan-3  C28   0.020
 D85  plan-3  C27   0.020
 D85  plan-3  C22   0.020
 D85  plan-3  C20   0.020
 D85  plan-3  H9    0.020
 D85  plan-3  H10   0.020
 D85  plan-3  H11   0.020
 D85  plan-3  H12   0.020
 D85  plan-3  CL29  0.020
 D85  plan-4  C13   0.020
 D85  plan-4  C14   0.020
 D85  plan-4  O16   0.020
 D85  plan-4  O15   0.020

