# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:51:32 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-(2,4-difluorobenzyl)-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(F)cc2F
#
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
 INW  INW  N-(2,4-difluorobenzyl)-4-sulfamoylbenzamide  ligand  34  22  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_INW
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
 INW  C01   C  CR16  0  -0.258  -1.7420   0.3331   2.1670
 INW  C02   C  CR16  0  -0.207  -1.1135   0.2260   3.3932
 INW  C03   C  CR6   0  -0.205   0.2512  -0.0333   3.4315
 INW  C04   C  CR16  0  -0.220   0.9894  -0.1903   2.2709
 INW  C05   C  CR16  0  -0.272   0.3436  -0.1018   1.0460
 INW  C06   C  CR6   0  -0.025  -1.0210   0.1571   0.9873
 INW  C07   C  C     0   0.534  -1.7441   0.3143  -0.3155
 INW  O08   O  O     0  -0.477  -2.6703   1.1035  -0.4215
 INW  N09   N  NH1   0  -0.634  -1.3013  -0.4641  -1.3150
 INW  C10   C  CH2   0  -0.349  -1.8315  -0.4287  -2.6605
 INW  S11   S  S     0   1.364   1.0590  -0.1286   5.0067
 INW  NP2   N  NC2   0  -0.887   0.5494  -1.6072   5.5310
 INW  O13   O  OS    0  -0.663   0.4655   0.8441   5.9118
 INW  O14   O  OS    0  -0.648   2.4950  -0.0694   4.7732
 INW  C15   C  CR6   0  -0.112  -0.7329  -0.3198  -3.6806
 INW  C16   C  CR6   0   0.557   0.0511   0.8220  -3.7761
 INW  C17   C  CR16  0  -0.551   1.0716   0.9652  -4.6937
 INW  C18   C  CR6   0   0.535   1.3063  -0.0955  -5.5496
 INW  C19   C  CR16  0  -0.412   0.5654  -1.2588  -5.5061
 INW  C20   C  CR16  0  -0.270  -0.4494  -1.3546  -4.5635
 INW  F21   F  F     0  -0.308   2.2903   0.0203  -6.4501
 INW  F22   F  F     0  -0.301  -0.1974   1.8404  -2.9427
 INW  H011  H  HCR6  0   0.277  -2.8016   0.5458   2.1283
 INW  H021  H  HCR6  0   0.291  -1.6846   0.3501   4.3034
 INW  H041  H  HCR6  0   0.291   2.0545  -0.3708   2.3047
 INW  H051  H  HCR6  0   0.275   0.9303  -0.2084   0.1430
 INW  H091  H  HNH1  0   0.412  -0.6273  -1.1852  -1.1114
 INW  H101  H  HCH2  0   0.275  -2.4148  -1.3314  -2.8547
 INW  H102  H  HCH2  0   0.278  -2.5186   0.4128  -2.7336
 INW  HP21  H  HNC2  0   0.422   0.6457  -1.6993   6.5382
 INW  HP22  H  HNC2  0   0.418   1.0155  -2.3756   5.0597
 INW  H171  H  HCR6  0   0.304   1.6596   1.8723  -4.7424
 INW  H191  H  HCR6  0   0.286   0.7728  -2.0724  -6.1873
 INW  H201  H  HCR6  0   0.280  -1.0397  -2.2609  -4.5166

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
 INW  C01  C02   aromatic  1.382  0.020  1.382
 INW  C01  C06   aromatic  1.394  0.020  1.394
 INW  C01  H011  single    0.930  0.020  1.080
 INW  C02  C03   aromatic  1.390  0.020  1.390
 INW  C02  H021  single    0.930  0.020  1.080
 INW  C03  C04   aromatic  1.384  0.020  1.384
 INW  C03  S11   single    1.773  0.020  1.773
 INW  C04  C05   aromatic  1.388  0.020  1.388
 INW  C04  H041  single    0.930  0.020  1.080
 INW  C05  C06   aromatic  1.390  0.020  1.390
 INW  C05  H051  single    0.930  0.020  1.080
 INW  C06  C07   single    1.498  0.020  1.498
 INW  C07  O08   double    1.221  0.020  1.221
 INW  C07  N09   single    1.342  0.020  1.342
 INW  N09  C10   single    1.447  0.020  1.447
 INW  N09  H091  single    0.860  0.020  1.020
 INW  C10  C15   single    1.503  0.020  1.503
 INW  C10  H101  single    0.970  0.020  1.090
 INW  C10  H102  single    0.970  0.020  1.090
 INW  S11  NP2   single    1.650  0.020  1.650
 INW  S11  O13   double    1.455  0.020  1.455
 INW  S11  O14   double    1.456  0.020  1.456
 INW  NP2  HP21  single    0.890  0.020  1.040
 INW  NP2  HP22  single    0.890  0.020  1.040
 INW  C15  C16   aromatic  1.388  0.020  1.388
 INW  C15  C20   aromatic  1.389  0.020  1.389
 INW  C16  C17   aromatic  1.380  0.020  1.380
 INW  C16  F22   single    1.339  0.020  1.339
 INW  C17  C18   aromatic  1.383  0.020  1.383
 INW  C17  H171  single    0.930  0.020  1.080
 INW  C18  C19   aromatic  1.380  0.020  1.380
 INW  C18  F21   single    1.339  0.020  1.339
 INW  C19  C20   aromatic  1.388  0.020  1.388
 INW  C19  H191  single    0.930  0.020  1.080
 INW  C20  H201  single    0.930  0.020  1.080

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
 INW  H011  C01  C06   120.09  3.000
 INW  H011  C01  C02   119.51  3.000
 INW  C06   C01  C02   120.39  3.000
 INW  H021  C02  C03   121.11  3.000
 INW  H021  C02  C01   119.84  3.000
 INW  C03   C02  C01   119.05  3.000
 INW  S11   C03  C04   119.72  3.000
 INW  S11   C03  C02   118.82  3.000
 INW  C04   C03  C02   121.45  3.000
 INW  H041  C04  C05   119.80  3.000
 INW  H041  C04  C03   121.21  3.000
 INW  C05   C04  C03   118.99  3.000
 INW  H051  C05  C06   121.02  3.000
 INW  H051  C05  C04   118.55  3.000
 INW  C06   C05  C04   120.41  3.000
 INW  C07   C06  C05   122.01  3.000
 INW  C07   C06  C01   118.23  3.000
 INW  C05   C06  C01   119.70  3.000
 INW  N09   C07  O08   124.08  3.000
 INW  N09   C07  C06   115.31  3.000
 INW  O08   C07  C06   120.61  3.000
 INW  H091  N09  C10   116.78  3.000
 INW  H091  N09  C07   119.02  3.000
 INW  C10   N09  C07   123.89  3.000
 INW  H102  C10  H101  106.84  3.000
 INW  H102  C10  C15   111.08  3.000
 INW  H101  C10  C15   109.24  3.000
 INW  H102  C10  N09   108.22  3.000
 INW  H101  C10  N09   109.93  3.000
 INW  C15   C10  N09   111.41  3.000
 INW  O14   S11  O13   118.34  3.000
 INW  O14   S11  NP2   113.08  3.000
 INW  O13   S11  NP2   105.99  3.000
 INW  O14   S11  C03   107.74  3.000
 INW  O13   S11  C03   109.32  3.000
 INW  NP2   S11  C03   100.94  3.000
 INW  HP22  NP2  HP21  110.37  3.000
 INW  HP22  NP2  S11   112.91  3.000
 INW  HP21  NP2  S11   111.54  3.000
 INW  C20   C15  C16   116.97  3.000
 INW  C20   C15  C10   121.76  3.000
 INW  C16   C15  C10   121.26  3.000
 INW  F22   C16  C17   118.18  3.000
 INW  F22   C16  C15   118.54  3.000
 INW  C17   C16  C15   123.28  3.000
 INW  H171  C17  C18   121.52  3.000
 INW  H171  C17  C16   121.25  3.000
 INW  C18   C17  C16   117.23  3.000
 INW  F21   C18  C19   119.26  3.000
 INW  F21   C18  C17   118.34  3.000
 INW  C19   C18  C17   122.41  3.000
 INW  H191  C19  C20   121.07  3.000
 INW  H191  C19  C18   120.76  3.000
 INW  C20   C19  C18   118.17  3.000
 INW  H201  C20  C19   119.06  3.000
 INW  H201  C20  C15   118.99  3.000
 INW  C19   C20  C15   121.95  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
 INW  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 INW  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 INW  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 INW  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 INW  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 INW  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 INW  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 INW  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 INW  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 INW  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 INW  CONST_11  C20   C15  C16  C17     0.00   0.0  0
 INW  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 INW  CONST_13  S11   C03  C02  C01   180.00   0.0  0
 INW  CONST_14  C07   C06  C01  C02   180.00   0.0  0
 INW  CONST_15  C07   C06  C05  C04   180.00   0.0  0
 INW  CONST_16  S11   C03  C04  C05   180.00   0.0  0
 INW  CONST_17  C17   C16  C15  C10   180.00   0.0  0
 INW  CONST_18  C19   C20  C15  C10   180.00   0.0  0
 INW  CONST_19  F21   C18  C17  C16   180.00   0.0  0
 INW  CONST_20  F22   C16  C17  C18   180.00   0.0  0
 INW  CONST_21  F22   C16  C15  C20   180.00   0.0  0
 INW  CONST_22  F21   C18  C19  C20   180.00   0.0  0
 INW  CONST_23  H051  C05  C06  C01   180.00   0.0  0
 INW  CONST_24  H041  C04  C03  C02   180.00   0.0  0
 INW  CONST_25  H011  C01  C02  C03   180.00   0.0  0
 INW  CONST_26  H021  C02  C03  C04   180.00   0.0  0
 INW  CONST_27  H171  C17  C16  C15   180.00   0.0  0
 INW  CONST_28  H191  C19  C20  C15   180.00   0.0  0
 INW  CONST_29  H201  C20  C15  C16   180.00   0.0  0
 INW  CONST_30  C10   N09  C07  C06   180.00   0.0  0
 INW  CONST_31  H091  N09  C07  C06     0.00   0.0  0
 INW  CONST_32  C10   N09  C07  O08     0.00   0.0  0
 INW  Var_01    O08   C07  C06  C01    32.25  30.0  2
 INW  Var_02    NP2   S11  C03  C02    75.26  30.0  2
 INW  Var_03    C16   C15  C10  N09   -66.89  30.0  2
 INW  Var_04    C15   C10  N09  C07   130.42  30.0  3
 INW  Var_05    HP21  NP2  S11  C03  -160.19  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
 INW  plan-1  C01   0.020
 INW  plan-1  C02   0.020
 INW  plan-1  C03   0.020
 INW  plan-1  C04   0.020
 INW  plan-1  C05   0.020
 INW  plan-1  C06   0.020
 INW  plan-1  C07   0.020
 INW  plan-1  S11   0.020
 INW  plan-1  H011  0.020
 INW  plan-1  H021  0.020
 INW  plan-1  H041  0.020
 INW  plan-1  H051  0.020
 INW  plan-2  C10   0.020
 INW  plan-2  C15   0.020
 INW  plan-2  C16   0.020
 INW  plan-2  C17   0.020
 INW  plan-2  C18   0.020
 INW  plan-2  C19   0.020
 INW  plan-2  C20   0.020
 INW  plan-2  F21   0.020
 INW  plan-2  F22   0.020
 INW  plan-2  H171  0.020
 INW  plan-2  H191  0.020
 INW  plan-2  H201  0.020
 INW  plan-3  C06   0.020
 INW  plan-3  C07   0.020
 INW  plan-3  O08   0.020
 INW  plan-3  N09   0.020
 INW  plan-3  C10   0.020
 INW  plan-3  H091  0.020

