# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 02:11:43 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCN(c1scc(C)n1)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
 D6B  D6B  "methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate"  ligand  40  23  .  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_D6B
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
 D6B  O15  O  O     0  -0.446  20.6385   9.2933  13.8569
 D6B  C14  C  C     0   0.601  19.7283   9.5938  14.5877
 D6B  O16  O  O2    0  -0.451  19.8365  10.4728  15.5741
 D6B  C17  C  CH3   0  -0.423  21.1064  11.0939  15.7711
 D6B  C13  C  CH2   0  -0.584  18.3355   9.0311  14.5004
 D6B  C12  C  CH2   0  -0.314  18.2158   7.9615  13.4226
 D6B  N11  N  NT    0  -0.569  16.8765   7.3894  13.3770
 D6B  C18  C  CR5   0   0.282  15.9078   8.0460  12.6798
 D6B  S21  S  S2    0   0.184  14.3451   7.3287  12.3819
 D6B  C22  C  CR15  0  -0.573  13.9403   8.7162  11.4310
 D6B  C20  C  CR5   0   0.347  14.9782   9.5846  11.4012
 D6B  C23  C  CH3   0  -0.723  14.9934  10.8952  10.6916
 D6B  N19  N  N     0  -0.462  16.0868   9.1973  12.1147
 D6B  C8   C  CR6   0   0.291  16.5627   6.3157  14.2321
 D6B  C7   C  CR16  0  -0.273  17.2725   5.1193  14.1223
 D6B  C6   C  CR16  0  -0.209  16.9912   4.0627  14.9662
 D6B  C9   C  CR16  0  -0.262  15.5694   6.4408  15.1990
 D6B  C10  C  CR16  0  -0.234  15.2683   5.3772  16.0344
 D6B  C5   C  CR6   0  -0.211  15.9817   4.1964  15.9127
 D6B  S2   S  S     0   1.362  15.6433   2.8470  17.0071
 D6B  O3   O  OS    0  -0.644  14.6610   3.3041  17.9794
 D6B  O4   O  OS    0  -0.660  16.8981   2.2972  17.4968
 D6B  N1   N  NC2   0  -0.888  15.0430   1.7272  15.9513
 D6B  H1   H  HCH3  0   0.251  20.9829  11.7633  16.6173
 D6B  H2   H  HCH3  0   0.238  21.8781  10.3596  16.0011
 D6B  H3   H  HCH3  0   0.238  21.4088  11.6695  14.8964
 D6B  H4   H  HCH2  0   0.291  17.6390   9.8489  14.2981
 D6B  H5   H  HCH2  0   0.283  18.0565   8.6234  15.4764
 D6B  H6   H  HCH2  0   0.275  18.9199   7.1523  13.6112
 D6B  H7   H  HCH2  0   0.266  18.4496   8.3709  12.4416
 D6B  H8   H  HCR5  0   0.292  12.9681   8.8136  10.9747
 D6B  H9   H  HCH3  0   0.246  15.1658  11.7141  11.3918
 D6B  H10  H  HCH3  0   0.246  15.7935  10.9292   9.9507
 D6B  H11  H  HCH3  0   0.245  14.0496  11.0774  10.1813
 D6B  H12  H  HCR6  0   0.286  18.0401   5.0107  13.3672
 D6B  H13  H  HCR6  0   0.289  17.5440   3.1379  14.8675
 D6B  H14  H  HCR6  0   0.291  15.0356   7.3746  15.3151
 D6B  H15  H  HCR6  0   0.288  14.4954   5.4875  16.7822
 D6B  H16  H  HNC2  0   0.418  15.1074   0.7847  16.3249
 D6B  H17  H  HNC2  0   0.415  14.0943   1.9304  15.6522

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
 D6B  C23  C20  single    1.490  0.020  1.490
 D6B  C20  C22  aromatic  1.354  0.020  1.354
 D6B  C20  N19  aromatic  1.374  0.020  1.374
 D6B  C22  S21  aromatic  1.730  0.020  1.730
 D6B  N19  C18  aromatic  1.295  0.020  1.295
 D6B  C18  S21  aromatic  1.745  0.020  1.745
 D6B  C18  N11  single    1.362  0.020  1.362
 D6B  N11  C12  single    1.457  0.020  1.457
 D6B  N11  C8   single    1.408  0.020  1.408
 D6B  C12  C13  single    1.523  0.020  1.523
 D6B  O15  C14  double    1.205  0.020  1.205
 D6B  C8   C7   aromatic  1.395  0.020  1.395
 D6B  C8   C9   aromatic  1.392  0.020  1.392
 D6B  C7   C6   aromatic  1.381  0.020  1.381
 D6B  C14  C13  single    1.505  0.020  1.505
 D6B  C14  O16  single    1.326  0.020  1.326
 D6B  C9   C10  aromatic  1.386  0.020  1.386
 D6B  C6   C5   aromatic  1.390  0.020  1.390
 D6B  C17  O16  single    1.427  0.020  1.427
 D6B  C10  C5   aromatic  1.385  0.020  1.385
 D6B  C5   S2   single    1.770  0.020  1.770
 D6B  N1   S2   single    1.652  0.020  1.652
 D6B  O3   S2   double    1.456  0.020  1.456
 D6B  S2   O4   double    1.455  0.020  1.455
 D6B  C17  H1   single    0.970  0.020  1.090
 D6B  C17  H2   single    0.970  0.020  1.090
 D6B  C17  H3   single    0.970  0.020  1.090
 D6B  C13  H4   single    0.970  0.020  1.090
 D6B  C13  H5   single    0.970  0.020  1.090
 D6B  C12  H6   single    0.970  0.020  1.090
 D6B  C12  H7   single    0.970  0.020  1.090
 D6B  C22  H8   single    0.930  0.020  1.080
 D6B  C23  H9   single    0.970  0.020  1.090
 D6B  C23  H10  single    0.970  0.020  1.090
 D6B  C23  H11  single    0.970  0.020  1.090
 D6B  C7   H12  single    0.930  0.020  1.080
 D6B  C6   H13  single    0.930  0.020  1.080
 D6B  C9   H14  single    0.930  0.020  1.080
 D6B  C10  H15  single    0.930  0.020  1.080
 D6B  N1   H16  single    0.890  0.020  1.040
 D6B  N1   H17  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
 D6B  C13  C14  O16  111.51  3.000
 D6B  O16  C14  O15  123.70  3.000
 D6B  C13  C14  O15  124.79  3.000
 D6B  C17  O16  C14  117.64  3.000
 D6B  H3   C17  H2   109.20  3.000
 D6B  H3   C17  H1   109.35  3.000
 D6B  H2   C17  H1   109.35  3.000
 D6B  H3   C17  O16  111.46  3.000
 D6B  H2   C17  O16  111.46  3.000
 D6B  H1   C17  O16  105.94  3.000
 D6B  H5   C13  H4   106.35  3.000
 D6B  H5   C13  C12  110.46  3.000
 D6B  H4   C13  C12  110.14  3.000
 D6B  H5   C13  C14  108.89  3.000
 D6B  H4   C13  C14  108.71  3.000
 D6B  C12  C13  C14  112.11  3.000
 D6B  H7   C12  H6   107.25  3.000
 D6B  H7   C12  N11  108.47  3.000
 D6B  H6   C12  N11  107.94  3.000
 D6B  H7   C12  C13  110.91  3.000
 D6B  H6   C12  C13  110.39  3.000
 D6B  N11  C12  C13  111.72  3.000
 D6B  C8   N11  C18  121.33  3.000
 D6B  C8   N11  C12  119.03  3.000
 D6B  C18  N11  C12  118.71  3.000
 D6B  N19  C18  S21  114.50  3.000
 D6B  S21  C18  N11  121.74  3.000
 D6B  N19  C18  N11  123.62  3.000
 D6B  C22  S21  C18   88.49  3.000
 D6B  H8   C22  C20  128.60  3.000
 D6B  H8   C22  S21  121.06  3.000
 D6B  C20  C22  S21  110.32  3.000
 D6B  N19  C20  C23  119.13  3.000
 D6B  N19  C20  C22  115.23  3.000
 D6B  C23  C20  C22  125.63  3.000
 D6B  H11  C23  H10  108.20  3.000
 D6B  H11  C23  H9   108.20  3.000
 D6B  H10  C23  H9   107.25  3.000
 D6B  H11  C23  C20  111.20  3.000
 D6B  H10  C23  C20  110.99  3.000
 D6B  H9   C23  C20  110.86  3.000
 D6B  C20  N19  C18  111.45  3.000
 D6B  C9   C8   C7   119.65  3.000
 D6B  C9   C8   N11  120.82  3.000
 D6B  C7   C8   N11  119.52  3.000
 D6B  H12  C7   C6   119.61  3.000
 D6B  H12  C7   C8   120.11  3.000
 D6B  C6   C7   C8   120.28  3.000
 D6B  H13  C6   C5   121.02  3.000
 D6B  H13  C6   C7   119.61  3.000
 D6B  C5   C6   C7   119.36  3.000
 D6B  H14  C9   C10  119.39  3.000
 D6B  H14  C9   C8   120.28  3.000
 D6B  C10  C9   C8   120.33  3.000
 D6B  H15  C10  C5   121.06  3.000
 D6B  H15  C10  C9   119.61  3.000
 D6B  C5   C10  C9   119.31  3.000
 D6B  S2   C5   C10  119.81  3.000
 D6B  S2   C5   C6   119.11  3.000
 D6B  C10  C5   C6   121.05  3.000
 D6B  N1   S2   O4   105.80  3.000
 D6B  O4   S2   O3   118.41  3.000
 D6B  N1   S2   O3   113.24  3.000
 D6B  O4   S2   C5   109.35  3.000
 D6B  O3   S2   C5   107.62  3.000
 D6B  N1   S2   C5   101.02  3.000
 D6B  H17  N1   H16  110.69  3.000
 D6B  H17  N1   S2   113.09  3.000
 D6B  H16  N1   S2   111.77  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
 D6B  CONST_01  C22  C20  N19  C18     0.00   0.0  0
 D6B  CONST_02  C20  C22  S21  C18     0.00   0.0  0
 D6B  CONST_03  N19  C20  C22  S21     0.00   0.0  0
 D6B  CONST_04  C20  N19  C18  S21     0.00   0.0  0
 D6B  CONST_05  N19  C18  S21  C22     0.00   0.0  0
 D6B  CONST_06  C5   C6   C7   C8      0.00   0.0  0
 D6B  CONST_07  C5   C10  C9   C8      0.00   0.0  0
 D6B  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 D6B  CONST_09  C10  C5   C6   C7      0.00   0.0  0
 D6B  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 D6B  CONST_11  C9   C10  C5   C6      0.00   0.0  0
 D6B  CONST_12  C20  N19  C18  N11   180.00   0.0  0
 D6B  CONST_13  C22  S21  C18  N11   180.00   0.0  0
 D6B  CONST_14  C6   C7   C8   N11   180.00   0.0  0
 D6B  CONST_15  C10  C9   C8   N11   180.00   0.0  0
 D6B  CONST_16  C23  C20  N19  C18   180.00   0.0  0
 D6B  CONST_17  C23  C20  C22  S21   180.00   0.0  0
 D6B  CONST_18  S2   C5   C6   C7    180.00   0.0  0
 D6B  CONST_19  S2   C5   C10  C9    180.00   0.0  0
 D6B  CONST_20  H8   C22  S21  C18   180.00   0.0  0
 D6B  CONST_21  H8   C22  C20  N19   180.00   0.0  0
 D6B  CONST_22  H13  C6   C7   C8    180.00   0.0  0
 D6B  CONST_23  H15  C10  C9   C8    180.00   0.0  0
 D6B  CONST_24  H14  C9   C8   C7    180.00   0.0  0
 D6B  CONST_25  H15  C10  C5   C6    180.00   0.0  0
 D6B  CONST_26  H12  C7   C8   C9    180.00   0.0  0
 D6B  CONST_27  H13  C6   C5   C10   180.00   0.0  0
 D6B  CONST_28  H12  C7   C6   C5    180.00   0.0  0
 D6B  CONST_29  H14  C9   C10  C5    180.00   0.0  0
 D6B  Var_01    C7   C8   N11  C18   130.07  30.0  2
 D6B  Var_02    C9   C8   N11  C18   -50.99  30.0  2
 D6B  Var_03    C8   N11  C18  S21   -19.95  30.0  2
 D6B  Var_04    C8   N11  C18  N19   164.64  30.0  2
 D6B  Var_05    N19  C18  N11  C12    -4.19  30.0  2
 D6B  Var_06    S21  C18  N11  C12   171.21  30.0  2
 D6B  Var_07    C7   C8   N11  C12   -61.12  30.0  2
 D6B  Var_08    C9   C8   N11  C12   117.81  30.0  2
 D6B  Var_09    N1   S2   C5   C6    -67.41  30.0  2
 D6B  Var_10    O3   S2   C5   C6    173.68  30.0  2
 D6B  Var_11    O4   S2   C5   C6     43.84  30.0  2
 D6B  Var_12    N1   S2   C5   C10   114.41  30.0  2
 D6B  Var_13    O3   S2   C5   C10    -4.51  30.0  2
 D6B  Var_14    O4   S2   C5   C10  -134.35  30.0  2
 D6B  Var_15    H9   C23  C20  C22   120.11  30.0  2
 D6B  Var_16    H10  C23  C20  C22  -120.81  30.0  2
 D6B  Var_17    H11  C23  C20  C22    -0.30  30.0  2
 D6B  Var_18    H9   C23  C20  N19   -58.83  30.0  2
 D6B  Var_19    H10  C23  C20  N19    60.25  30.0  2
 D6B  Var_20    H11  C23  C20  N19  -179.24  30.0  2
 D6B  Var_21    C18  N11  C12  C13    83.07  30.0  2
 D6B  Var_22    C8   N11  C12  C13   -86.02  30.0  2
 D6B  Var_23    H6   C12  N11  C18  -155.38  30.0  3
 D6B  Var_24    H7   C12  N11  C18   -39.48  30.0  3
 D6B  Var_25    H6   C12  N11  C8     35.52  30.0  3
 D6B  Var_26    H7   C12  N11  C8    151.42  30.0  3
 D6B  Var_27    H16  N1   S2   C5    159.11  30.0  3
 D6B  Var_28    H17  N1   S2   C5    -75.18  30.0  3
 D6B  Var_29    C12  C13  C14  O15     3.40  30.0  3
 D6B  Var_30    C17  O16  C14  O15     0.12  30.0  3
 D6B  Var_31    N11  C12  C13  C14   177.99  30.0  2
 D6B  Var_32    C12  C13  C14  O16  -176.75  30.0  3
 D6B  Var_33    C13  C14  O16  C17  -179.73  30.0  2
 D6B  Var_34    H4   C13  C14  O15  -118.61  30.0  3
 D6B  Var_35    H5   C13  C14  O15   125.93  30.0  3
 D6B  Var_36    H6   C12  C13  C14    57.88  30.0  2
 D6B  Var_37    H7   C12  C13  C14   -60.86  30.0  2
 D6B  Var_38    H1   C17  O16  C14  -179.70  30.0  3
 D6B  Var_39    H2   C17  O16  C14   -60.85  30.0  3
 D6B  Var_40    H3   C17  O16  C14    61.44  30.0  3
 D6B  Var_41    H4   C13  C14  O16    61.25  30.0  3
 D6B  Var_42    H5   C13  C14  O16   -54.22  30.0  3
 D6B  Var_43    H4   C13  C12  N11   -60.82  30.0  3
 D6B  Var_44    H5   C13  C12  N11    56.36  30.0  3
 D6B  Var_45    H16  N1   S2   O3    -86.12  30.0  3
 D6B  Var_46    H17  N1   S2   O3     39.60  30.0  3
 D6B  Var_47    H16  N1   S2   O4     45.16  30.0  3
 D6B  Var_48    H17  N1   S2   O4    170.87  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
 D6B  plan-1  N11  0.020
 D6B  plan-1  C18  0.020
 D6B  plan-1  S21  0.020
 D6B  plan-1  C22  0.020
 D6B  plan-1  C20  0.020
 D6B  plan-1  C23  0.020
 D6B  plan-1  N19  0.020
 D6B  plan-1  H8   0.020
 D6B  plan-2  N11  0.020
 D6B  plan-2  C8   0.020
 D6B  plan-2  C7   0.020
 D6B  plan-2  C6   0.020
 D6B  plan-2  C9   0.020
 D6B  plan-2  C10  0.020
 D6B  plan-2  C5   0.020
 D6B  plan-2  S2   0.020
 D6B  plan-2  H12  0.020
 D6B  plan-2  H13  0.020
 D6B  plan-2  H14  0.020
 D6B  plan-2  H15  0.020
 D6B  plan-3  O15  0.020
 D6B  plan-3  C14  0.020
 D6B  plan-3  O16  0.020
 D6B  plan-3  C13  0.020

