# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:37:55 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: N-(2,4-dimethoxy-5-{[2-(piperidin-1-yl)benzyl]sulfamoyl}phenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)NCc2ccccc2N3CCCCC3
#
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
 R83  R83  N-(2,4-dimethoxy-5-{[2-(piperidin-1-yl)benzyl]sulfamoyl}phenyl)acetamide  ligand  60  31  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R83
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
 R83  C1    C  CH3   0  -0.443  -3.7706  -1.7346  -3.5602
 R83  O2    O  O2    0  -0.469  -3.6840  -1.5440  -2.1577
 R83  C3    C  CR6   0   0.395  -2.8387  -0.6340  -1.6655
 R83  C4    C  CR16  0  -0.536  -1.9884   0.1325  -2.4497
 R83  C5    C  CR6   0   0.476  -1.1249   1.0577  -1.8666
 R83  O6    O  O2    0  -0.460  -0.2713   1.8049  -2.5701
 R83  C7    C  CH3   0  -0.448  -0.1568   1.6014  -3.9675
 R83  C8    C  CR6   0  -0.359  -1.1419   1.2068  -0.4770
 R83  C9    C  CR16  0  -0.277  -2.0133   0.4492   0.3043
 R83  C10   C  CR6   0   0.274  -2.8608  -0.4805  -0.2652
 R83  N11   N  NH1   0  -0.728  -3.7583  -1.2743   0.4573
 R83  C12   C  C     0   0.515  -3.6858  -1.6304   1.7646
 R83  O13   O  O     0  -0.472  -2.8105  -1.2491   2.5229
 R83  C14   C  CH3   0  -0.782  -4.8066  -2.5279   2.2245
 R83  S15   S  S     0   1.383  -0.0228   2.2880   0.3723
 R83  O16   O  OS    0  -0.656   0.1808   3.5076  -0.3881
 R83  O17   O  OS    0  -0.663  -0.5035   2.3841   1.7442
 R83  N18   N  NC1   0  -0.734   1.4241   1.5165   0.4852
 R83  C19   C  CH2   0  -0.376   2.2560   1.2801  -0.6954
 R83  C20   C  CR6   0   0.090   3.5854   0.7219  -0.2523
 R83  C21   C  CR16  0  -0.324   4.7585   1.3814  -0.5974
 R83  C22   C  CR16  0  -0.251   5.9975   0.9190  -0.1730
 R83  C23   C  CR16  0  -0.265   6.0661  -0.2173   0.6171
 R83  C24   C  CR16  0  -0.292   4.9038  -0.8944   0.9622
 R83  C25   C  CR6   0   0.297   3.6598  -0.4434   0.5283
 R83  N26   N  NT    0  -0.542   2.4546  -1.1109   0.8625
 R83  C27   C  CH2   0  -0.301   1.9704  -2.0167  -0.1814
 R83  C28   C  CH2   0  -0.446   0.5209  -2.3968   0.0738
 R83  C29   C  CH2   0  -0.437   0.3429  -2.9881   1.4673
 R83  C30   C  CH2   0  -0.439   0.9530  -2.0707   2.5198
 R83  C31   C  CH2   0  -0.305   2.3972  -1.7353   2.1780
 R83  H11C  H  HCH3  0   0.240  -2.8220  -2.0771  -3.9782
 R83  H12C  H  HCH3  0   0.271  -4.5233  -2.5019  -3.7169
 R83  H13C  H  HCH3  0   0.241  -4.0815  -0.8211  -4.0711
 R83  H4    H  HCR6  0   0.319  -1.9913   0.0036  -3.5222
 R83  H71C  H  HCH3  0   0.237   0.1419   0.5778  -4.2042
 R83  H72C  H  HCH3  0   0.240  -1.0878   1.8342  -4.4891
 R83  H73C  H  HCH3  0   0.270   0.6177   2.2823  -4.3091
 R83  H9    H  HCR6  0   0.297  -2.0186   0.5876   1.3724
 R83  H11   H  HNH1  0   0.413  -4.5088  -1.6802  -0.0791
 R83  H141  H  HCH3  0   0.268  -4.4041  -3.3137   2.8614
 R83  H142  H  HCH3  0   0.274  -5.5073  -1.9459   2.8249
 R83  H143  H  HCH3  0   0.254  -5.3613  -2.9889   1.4095
 R83  H18   H  HNC1  0   0.410   1.3425   0.6453   1.0149
 R83  H191  H  HCH2  0   0.247   1.7771   0.6007  -1.4074
 R83  H192  H  HCH2  0   0.279   2.4134   2.2244  -1.2133
 R83  H21   H  HCR6  0   0.253   4.7016   2.2824  -1.1969
 R83  H22   H  HCR6  0   0.256   6.8982   1.4527  -0.4463
 R83  H23   H  HCR6  0   0.257   7.0236  -0.5856   0.9619
 R83  H24   H  HCR6  0   0.259   4.9729  -1.7850   1.5737
 R83  H271  H  HCH2  0   0.248   2.0653  -1.5335  -1.1544
 R83  H272  H  HCH2  0   0.216   2.5960  -2.9224  -0.2148
 R83  H311  H  HCH2  0   0.209   3.0013  -2.6548   2.2183
 R83  H312  H  HCH2  0   0.250   2.8123  -1.0432   2.9126
 R83  H281  H  HCH2  0   0.229  -0.1063  -1.5071  -0.0286
 R83  H282  H  HCH2  0   0.234   0.1956  -3.1049  -0.6912
 R83  H291  H  HCH2  0   0.238  -0.7156  -3.1495   1.6781
 R83  H292  H  HCH2  0   0.211   0.8286  -3.9684   1.5135
 R83  H301  H  HCH2  0   0.218   0.3699  -1.1463   2.5801
 R83  H302  H  HCH2  0   0.236   0.9169  -2.5362   3.5069

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
 R83  C1   O2    single    1.418  0.020  1.418
 R83  O2   C3    single    1.336  0.020  1.336
 R83  C3   C4    aromatic  1.388  0.020  1.388
 R83  C3   C10   aromatic  1.409  0.020  1.409
 R83  C4   C5    aromatic  1.393  0.020  1.393
 R83  C5   O6    single    1.335  0.020  1.335
 R83  C5   C8    aromatic  1.398  0.020  1.398
 R83  O6   C7    single    1.417  0.020  1.417
 R83  C8   C9    aromatic  1.394  0.020  1.394
 R83  C8   S15   single    1.773  0.020  1.773
 R83  C9   C10   aromatic  1.381  0.020  1.381
 R83  C10  N11   single    1.399  0.020  1.399
 R83  N11  C12   single    1.357  0.020  1.357
 R83  C12  O13   double    1.219  0.020  1.219
 R83  C12  C14   single    1.508  0.020  1.508
 R83  S15  O16   double    1.452  0.020  1.452
 R83  S15  O17   double    1.457  0.020  1.457
 R83  S15  N18   single    1.644  0.020  1.644
 R83  N18  C19   single    1.463  0.020  1.463
 R83  C19  C20   single    1.508  0.020  1.508
 R83  C20  C21   aromatic  1.389  0.020  1.389
 R83  C20  C25   aromatic  1.405  0.020  1.405
 R83  C21  C22   aromatic  1.389  0.020  1.389
 R83  C22  C23   aromatic  1.386  0.020  1.386
 R83  C23  C24   aromatic  1.389  0.020  1.389
 R83  C24  C25   aromatic  1.393  0.020  1.393
 R83  C25  N26   single    1.418  0.020  1.418
 R83  N26  C27   single    1.465  0.020  1.465
 R83  N26  C31   single    1.457  0.020  1.457
 R83  C27  C28   single    1.520  0.020  1.520
 R83  C28  C29   single    1.524  0.020  1.524
 R83  C29  C30   single    1.524  0.020  1.524
 R83  C30  C31   single    1.522  0.020  1.522
 R83  C1   H11C  single    0.970  0.020  1.090
 R83  C1   H12C  single    0.970  0.020  1.090
 R83  C1   H13C  single    0.970  0.020  1.090
 R83  C4   H4    single    0.930  0.020  1.080
 R83  C7   H71C  single    0.970  0.020  1.090
 R83  C7   H72C  single    0.970  0.020  1.090
 R83  C7   H73C  single    0.970  0.020  1.090
 R83  C9   H9    single    0.930  0.020  1.080
 R83  N11  H11   single    0.860  0.020  1.020
 R83  C14  H141  single    0.970  0.020  1.090
 R83  C14  H142  single    0.970  0.020  1.090
 R83  C14  H143  single    0.970  0.020  1.090
 R83  N18  H18   single    0.890  0.020  1.040
 R83  C19  H191  single    0.970  0.020  1.090
 R83  C19  H192  single    0.970  0.020  1.090
 R83  C21  H21   single    0.930  0.020  1.080
 R83  C22  H22   single    0.930  0.020  1.080
 R83  C23  H23   single    0.930  0.020  1.080
 R83  C24  H24   single    0.930  0.020  1.080
 R83  C27  H271  single    0.970  0.020  1.090
 R83  C27  H272  single    0.970  0.020  1.090
 R83  C31  H311  single    0.970  0.020  1.090
 R83  C31  H312  single    0.970  0.020  1.090
 R83  C28  H281  single    0.970  0.020  1.090
 R83  C28  H282  single    0.970  0.020  1.090
 R83  C29  H291  single    0.970  0.020  1.090
 R83  C29  H292  single    0.970  0.020  1.090
 R83  C30  H301  single    0.970  0.020  1.090
 R83  C30  H302  single    0.970  0.020  1.090

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
 R83  H13C  C1   H12C  109.04  3.000
 R83  H13C  C1   H11C  109.32  3.000
 R83  H12C  C1   H11C  108.98  3.000
 R83  H13C  C1   O2    111.57  3.000
 R83  H12C  C1   O2    106.25  3.000
 R83  H11C  C1   O2    111.57  3.000
 R83  C3    O2   C1    119.64  3.000
 R83  C10   C3   C4    120.74  3.000
 R83  C10   C3   O2    115.49  3.000
 R83  C4    C3   O2    123.76  3.000
 R83  H4    C4   C5    119.76  3.000
 R83  H4    C4   C3    119.58  3.000
 R83  C5    C4   C3    120.66  3.000
 R83  C8    C5   O6    118.17  3.000
 R83  C8    C5   C4    118.64  3.000
 R83  O6    C5   C4    123.19  3.000
 R83  C7    O6   C5    119.41  3.000
 R83  H73C  C7   H72C  108.90  3.000
 R83  H73C  C7   H71C  108.92  3.000
 R83  H72C  C7   H71C  109.23  3.000
 R83  H73C  C7   O6    106.13  3.000
 R83  H72C  C7   O6    111.81  3.000
 R83  H71C  C7   O6    111.75  3.000
 R83  S15   C8   C9    117.23  3.000
 R83  S15   C8   C5    122.26  3.000
 R83  C9    C8   C5    120.45  3.000
 R83  H9    C9   C10   119.50  3.000
 R83  H9    C9   C8    119.28  3.000
 R83  C10   C9   C8    121.22  3.000
 R83  N11   C10  C9    124.25  3.000
 R83  N11   C10  C3    117.49  3.000
 R83  C9    C10  C3    118.26  3.000
 R83  H11   N11  C12   116.54  3.000
 R83  H11   N11  C10   115.55  3.000
 R83  C12   N11  C10   127.74  3.000
 R83  C14   C12  O13   122.01  3.000
 R83  C14   C12  N11   114.23  3.000
 R83  O13   C12  N11   123.74  3.000
 R83  H143  C14  H142  108.10  3.000
 R83  H143  C14  H141  108.71  3.000
 R83  H142  C14  H141  107.49  3.000
 R83  H143  C14  C12   113.74  3.000
 R83  H142  C14  C12   109.13  3.000
 R83  H141  C14  C12   109.47  3.000
 R83  N18   S15  O17   104.88  3.000
 R83  N18   S15  O16   107.88  3.000
 R83  O17   S15  O16   118.96  3.000
 R83  N18   S15  C8    107.60  3.000
 R83  O17   S15  C8    106.44  3.000
 R83  O16   S15  C8    110.48  3.000
 R83  H18   N18  C19   109.00  3.000
 R83  H18   N18  S15   111.42  3.000
 R83  C19   N18  S15   121.39  3.000
 R83  H192  C19  H191  107.00  3.000
 R83  H192  C19  C20   109.48  3.000
 R83  H191  C19  C20   110.31  3.000
 R83  H192  C19  N18   109.02  3.000
 R83  H191  C19  N18   112.10  3.000
 R83  C20   C19  N18   108.89  3.000
 R83  C25   C20  C21   119.15  3.000
 R83  C25   C20  C19   121.13  3.000
 R83  C21   C20  C19   119.70  3.000
 R83  H21   C21  C22   119.52  3.000
 R83  H21   C21  C20   119.19  3.000
 R83  C22   C21  C20   121.28  3.000
 R83  H22   C22  C23   120.48  3.000
 R83  H22   C22  C21   120.08  3.000
 R83  C23   C22  C21   119.44  3.000
 R83  H23   C23  C24   119.70  3.000
 R83  H23   C23  C22   120.30  3.000
 R83  C24   C23  C22   120.00  3.000
 R83  H24   C24  C25   119.96  3.000
 R83  H24   C24  C23   119.21  3.000
 R83  C25   C24  C23   120.82  3.000
 R83  N26   C25  C24   122.24  3.000
 R83  N26   C25  C20   118.46  3.000
 R83  C24   C25  C20   119.29  3.000
 R83  C31   N26  C27   111.43  3.000
 R83  C31   N26  C25   116.62  3.000
 R83  C27   N26  C25   113.85  3.000
 R83  H272  C27  H271  106.74  3.000
 R83  H272  C27  C28   109.95  3.000
 R83  H271  C27  C28   110.10  3.000
 R83  H272  C27  N26   110.02  3.000
 R83  H271  C27  N26   109.46  3.000
 R83  C28   C27  N26   110.51  3.000
 R83  H282  C28  H281  106.93  3.000
 R83  H282  C28  C29   110.74  3.000
 R83  H281  C28  C29   109.53  3.000
 R83  H282  C28  C27   109.18  3.000
 R83  H281  C28  C27   109.13  3.000
 R83  C29   C28  C27   111.21  3.000
 R83  H292  C29  H291  106.84  3.000
 R83  H292  C29  C30   109.40  3.000
 R83  H291  C29  C30   110.12  3.000
 R83  H292  C29  C28   109.52  3.000
 R83  H291  C29  C28   110.32  3.000
 R83  C30   C29  C28   110.56  3.000
 R83  H302  C30  H301  107.01  3.000
 R83  H302  C30  C31   109.18  3.000
 R83  H301  C30  C31   109.38  3.000
 R83  H302  C30  C29   110.77  3.000
 R83  H301  C30  C29   109.47  3.000
 R83  C31   C30  C29   110.96  3.000
 R83  H312  C31  H311  107.24  3.000
 R83  H312  C31  C30   110.47  3.000
 R83  H311  C31  C30   109.18  3.000
 R83  H312  C31  N26   108.72  3.000
 R83  H311  C31  N26   111.67  3.000
 R83  C30   C31  N26   109.55  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
 R83  CONST_01  C8    C5   C4   C3      0.00   0.0  0
 R83  CONST_02  C8    C9   C10  C3      0.00   0.0  0
 R83  CONST_03  C9    C10  C3   C4      0.00   0.0  0
 R83  CONST_04  C9    C8   C5   C4      0.00   0.0  0
 R83  CONST_05  C10   C3   C4   C5      0.00   0.0  0
 R83  CONST_06  C10   C9   C8   C5      0.00   0.0  0
 R83  CONST_07  C23   C22  C21  C20     0.00   0.0  0
 R83  CONST_08  C23   C24  C25  C20     0.00   0.0  0
 R83  CONST_09  C24   C25  C20  C21     0.00   0.0  0
 R83  CONST_10  C24   C23  C22  C21     0.00   0.0  0
 R83  CONST_11  C25   C20  C21  C22     0.00   0.0  0
 R83  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 R83  CONST_13  N26   C25  C20  C21   180.00   0.0  0
 R83  CONST_14  N26   C25  C24  C23   180.00   0.0  0
 R83  CONST_15  C5    C4   C3   O2    180.00   0.0  0
 R83  CONST_16  C9    C10  C3   O2    180.00   0.0  0
 R83  CONST_17  O6    C5   C4   C3    180.00   0.0  0
 R83  CONST_18  N11   C10  C3   C4    180.00   0.0  0
 R83  CONST_19  S15   C8   C5   C4    180.00   0.0  0
 R83  CONST_20  C9    C8   C5   O6    180.00   0.0  0
 R83  CONST_21  N11   C10  C9   C8    180.00   0.0  0
 R83  CONST_22  S15   C8   C9   C10   180.00   0.0  0
 R83  CONST_23  C22   C21  C20  C19   180.00   0.0  0
 R83  CONST_24  C24   C25  C20  C19   180.00   0.0  0
 R83  CONST_25  N26   C25  C20  C19     0.00   0.0  0
 R83  CONST_26  H9    C9   C10  C3    180.00   0.0  0
 R83  CONST_27  H4    C4   C5   C8    180.00   0.0  0
 R83  CONST_28  H22   C22  C21  C20   180.00   0.0  0
 R83  CONST_29  H24   C24  C25  C20   180.00   0.0  0
 R83  CONST_30  H23   C23  C22  C21   180.00   0.0  0
 R83  CONST_31  H21   C21  C22  C23   180.00   0.0  0
 R83  CONST_35  O13   C12  N11  C10     0.00   0.0  0
 R83  CONST_36  C14   C12  N11  C10   180.00   0.0  0
 R83  Var_01    C27   N26  C25  C20    83.35  30.0  2
 R83  Var_02    C28   C27  N26  C25  -164.71  30.0  1
 R83  Var_03    C30   C31  N26  C25   165.00  30.0  1
 R83  Var_04    C29   C28  C27  N26   -55.07  30.0  1
 R83  Var_05    C29   C30  C31  N26    57.76  30.0  1
 R83  Var_06    C30   C29  C28  C27    51.49  30.0  1
 R83  Var_07    C31   C30  C29  C28   -52.91  30.0  1
 R83  Var_08    C4    C3   O2   C1     -1.96  30.0  2
 R83  Var_09    O16   S15  C8   C5     38.54  30.0  2
 R83  Var_10    C8    C5   O6   C7    175.08  30.0  1
 R83  Var_11    C21   C20  C19  N18  -122.64  30.0  2
 R83  Var_12    C19   N18  S15  C8     69.60  30.0  3
 R83  Var_13    C20   C19  N18  S15   172.68  30.0  3
 R83  Var_14    H11C  C1   O2   C3     62.21  30.0  3
 R83  Var_15    H71C  C7   O6   C5    -58.94  30.0  3
 R83  Var_16    H141  C14  C12  N11   137.72  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
 R83  plan-1  O2   0.020
 R83  plan-1  C3   0.020
 R83  plan-1  C4   0.020
 R83  plan-1  C5   0.020
 R83  plan-1  O6   0.020
 R83  plan-1  C8   0.020
 R83  plan-1  C9   0.020
 R83  plan-1  C10  0.020
 R83  plan-1  N11  0.020
 R83  plan-1  S15  0.020
 R83  plan-1  H4   0.020
 R83  plan-1  H9   0.020
 R83  plan-2  C19  0.020
 R83  plan-2  C20  0.020
 R83  plan-2  C21  0.020
 R83  plan-2  C22  0.020
 R83  plan-2  C23  0.020
 R83  plan-2  C24  0.020
 R83  plan-2  C25  0.020
 R83  plan-2  N26  0.020
 R83  plan-2  H21  0.020
 R83  plan-2  H22  0.020
 R83  plan-2  H23  0.020
 R83  plan-2  H24  0.020
 R83  plan-3  C10  0.020
 R83  plan-3  N11  0.020
 R83  plan-3  C12  0.020
 R83  plan-3  O13  0.020
 R83  plan-3  C14  0.020
 R83  plan-3  H11  0.020

