# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 23:23:11 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)Nc2ccc3N(C)C(=O)N(C)c3c2
#
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
 4A8  4A8  N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide  ligand  41  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4A8
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
 4A8  CAA  C  CH3   0  -0.441  -2.4421  -4.3480   0.8611
 4A8  OAO  O  O2    0  -0.458  -2.9621  -3.4790  -0.1304
 4A8  CAQ  C  CR6   0   0.405  -2.7465  -2.1654  -0.0167
 4A8  CAH  C  CR16  0  -0.330  -3.2850  -1.3631  -1.0307
 4A8  CAK  C  CR16  0  -0.221  -3.1131   0.0030  -1.0029
 4A8  CAG  C  CR16  0  -0.372  -2.0372  -1.5732   1.0287
 4A8  CAJ  C  CR16  0  -0.197  -1.8664  -0.1983   1.0531
 4A8  CAR  C  CR6   0  -0.237  -2.4040   0.5872   0.0453
 4A8  SAX  S  S     0   1.355  -2.0787   2.3159   0.0116
 4A8  OAE  O  OS    0  -0.656  -3.1409   2.9863  -0.7192
 4A8  OAF  O  OS    0  -0.646  -1.7318   2.7419   1.3553
 4A8  NAN  N  NC1   0  -0.797  -0.7061   2.5081  -0.9199
 4A8  CAP  C  CR6   0   0.233   0.4735   1.8494  -0.4730
 4A8  CAM  C  CR16  0  -0.329   0.7779   0.5692  -0.9434
 4A8  CAU  C  CR56  0   0.346   1.9269  -0.0215  -0.4661
 4A8  NAW  N  NR5   0  -0.586   2.4947  -1.2467  -0.7263
 4A8  CAC  C  CH3   0  -0.534   1.9518  -2.2425  -1.6135
 4A8  CAS  C  CR5   0   0.660   3.6462  -1.3948   0.0131
 4A8  OAD  O  O     0  -0.499   4.3880  -2.3599   0.0243
 4A8  NAV  N  NR5   0  -0.582   3.7917  -0.2320   0.7358
 4A8  CAB  C  CH3   0  -0.534   4.8768   0.0430   1.6428
 4A8  CAT  C  CR56  0   0.343   2.7493   0.6223   0.4643
 4A8  CAL  C  CR16  0  -0.326   2.4462   1.8846   0.9341
 4A8  CAI  C  CR16  0  -0.272   1.2929   2.4944   0.4474
 4A8  H1   H  HCH3  0   0.237  -2.8509  -4.1254   1.8492
 4A8  H2   H  HCH3  0   0.267  -2.7401  -5.3527   0.5749
 4A8  H3   H  HCH3  0   0.234  -1.3516  -4.3015   0.9073
 4A8  H4   H  HCR6  0   0.280  -3.8378  -1.8252  -1.8383
 4A8  H5   H  HCR6  0   0.285  -3.5346   0.6056  -1.7964
 4A8  H6   H  HCR6  0   0.294  -1.6103  -2.1593   1.8301
 4A8  H7   H  HCR6  0   0.286  -1.3127   0.2470   1.8680
 4A8  H8   H  HNC1  0   0.415  -0.9140   2.3743  -1.9051
 4A8  H9   H  HCR6  0   0.278   0.1305   0.0658  -1.6504
 4A8  H10  H  HCH3  0   0.259   1.7940  -1.8228  -2.6062
 4A8  H11  H  HCH3  0   0.271   2.6514  -3.0689  -1.6930
 4A8  H12  H  HCH3  0   0.247   1.0018  -2.6240  -1.2377
 4A8  H13  H  HCH3  0   0.269   5.5731  -0.7897   1.6272
 4A8  H14  H  HCH3  0   0.256   5.4060   0.9465   1.3423
 4A8  H15  H  HCH3  0   0.256   4.5071   0.1716   2.6598
 4A8  H16  H  HCR6  0   0.278   3.0782   2.3927   1.6499
 4A8  H17  H  HCR6  0   0.265   1.0319   3.4885   0.7818

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
 4A8  OAF  SAX  double    1.452  0.020  1.452
 4A8  OAE  SAX  double    1.453  0.020  1.453
 4A8  SAX  CAR  single    1.759  0.020  1.759
 4A8  SAX  NAN  single    1.670  0.020  1.670
 4A8  CAR  CAJ  aromatic  1.386  0.020  1.386
 4A8  CAR  CAK  aromatic  1.394  0.020  1.394
 4A8  CAJ  CAG  aromatic  1.386  0.020  1.386
 4A8  CAI  CAL  aromatic  1.392  0.020  1.392
 4A8  CAI  CAP  aromatic  1.391  0.020  1.391
 4A8  CAG  CAQ  aromatic  1.395  0.020  1.395
 4A8  CAK  CAH  aromatic  1.377  0.020  1.377
 4A8  NAN  CAP  single    1.423  0.020  1.423
 4A8  CAL  CAT  aromatic  1.381  0.020  1.381
 4A8  CAQ  CAH  aromatic  1.401  0.020  1.401
 4A8  CAQ  OAO  single    1.336  0.020  1.336
 4A8  CAP  CAM  aromatic  1.398  0.020  1.398
 4A8  OAO  CAA  single    1.417  0.020  1.417
 4A8  CAT  NAV  single    1.375  0.020  1.375
 4A8  CAT  CAU  aromatic  1.399  0.020  1.399
 4A8  CAM  CAU  aromatic  1.377  0.020  1.377
 4A8  CAB  NAV  single    1.441  0.020  1.441
 4A8  NAV  CAS  single    1.377  0.020  1.377
 4A8  CAU  NAW  single    1.375  0.020  1.375
 4A8  NAW  CAS  single    1.376  0.020  1.376
 4A8  NAW  CAC  single    1.440  0.020  1.440
 4A8  CAS  OAD  double    1.217  0.020  1.217
 4A8  CAA  H1   single    0.970  0.020  1.090
 4A8  CAA  H2   single    0.970  0.020  1.090
 4A8  CAA  H3   single    0.970  0.020  1.090
 4A8  CAH  H4   single    0.930  0.020  1.080
 4A8  CAK  H5   single    0.930  0.020  1.080
 4A8  CAG  H6   single    0.930  0.020  1.080
 4A8  CAJ  H7   single    0.930  0.020  1.080
 4A8  NAN  H8   single    0.890  0.020  1.040
 4A8  CAM  H9   single    0.930  0.020  1.080
 4A8  CAC  H10  single    0.970  0.020  1.090
 4A8  CAC  H11  single    0.970  0.020  1.090
 4A8  CAC  H12  single    0.970  0.020  1.090
 4A8  CAB  H13  single    0.970  0.020  1.090
 4A8  CAB  H14  single    0.970  0.020  1.090
 4A8  CAB  H15  single    0.970  0.020  1.090
 4A8  CAL  H16  single    0.930  0.020  1.080
 4A8  CAI  H17  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
 4A8  H3   CAA  H2   108.92  3.000
 4A8  H3   CAA  H1   109.07  3.000
 4A8  H2   CAA  H1   108.91  3.000
 4A8  H3   CAA  OAO  111.70  3.000
 4A8  H2   CAA  OAO  106.38  3.000
 4A8  H1   CAA  OAO  111.76  3.000
 4A8  CAQ  OAO  CAA  118.95  3.000
 4A8  CAG  CAQ  CAH  119.65  3.000
 4A8  CAH  CAQ  OAO  116.07  3.000
 4A8  CAG  CAQ  OAO  124.28  3.000
 4A8  H4   CAH  CAK  120.15  3.000
 4A8  H4   CAH  CAQ  119.47  3.000
 4A8  CAK  CAH  CAQ  120.37  3.000
 4A8  H5   CAK  CAR  121.08  3.000
 4A8  H5   CAK  CAH  119.28  3.000
 4A8  CAR  CAK  CAH  119.63  3.000
 4A8  H6   CAG  CAJ  118.44  3.000
 4A8  H6   CAG  CAQ  121.75  3.000
 4A8  CAJ  CAG  CAQ  119.81  3.000
 4A8  H7   CAJ  CAR  120.87  3.000
 4A8  H7   CAJ  CAG  119.02  3.000
 4A8  CAR  CAJ  CAG  120.11  3.000
 4A8  SAX  CAR  CAJ  119.93  3.000
 4A8  CAJ  CAR  CAK  120.43  3.000
 4A8  SAX  CAR  CAK  119.44  3.000
 4A8  NAN  SAX  OAF  106.63  3.000
 4A8  NAN  SAX  OAE  105.50  3.000
 4A8  OAF  SAX  OAE  120.32  3.000
 4A8  NAN  SAX  CAR  106.01  3.000
 4A8  OAE  SAX  CAR  109.13  3.000
 4A8  OAF  SAX  CAR  108.35  3.000
 4A8  H8   NAN  CAP  114.41  3.000
 4A8  H8   NAN  SAX  110.96  3.000
 4A8  CAP  NAN  SAX  116.93  3.000
 4A8  CAI  CAP  CAM  121.28  3.000
 4A8  CAM  CAP  NAN  119.93  3.000
 4A8  CAI  CAP  NAN  118.78  3.000
 4A8  H9   CAM  CAU  121.72  3.000
 4A8  H9   CAM  CAP  121.03  3.000
 4A8  CAU  CAM  CAP  117.26  3.000
 4A8  CAT  CAU  NAW  107.05  3.000
 4A8  NAW  CAU  CAM  131.37  3.000
 4A8  CAT  CAU  CAM  121.57  3.000
 4A8  CAS  NAW  CAC  124.89  3.000
 4A8  CAC  NAW  CAU  125.24  3.000
 4A8  CAS  NAW  CAU  109.85  3.000
 4A8  H12  CAC  H11  108.68  3.000
 4A8  H12  CAC  H10  108.82  3.000
 4A8  H11  CAC  H10  108.66  3.000
 4A8  H12  CAC  NAW  110.99  3.000
 4A8  H11  CAC  NAW  109.18  3.000
 4A8  H10  CAC  NAW  110.46  3.000
 4A8  NAV  CAS  OAD  126.90  3.000
 4A8  OAD  CAS  NAW  126.87  3.000
 4A8  NAV  CAS  NAW  106.23  3.000
 4A8  CAT  NAV  CAB  125.22  3.000
 4A8  CAB  NAV  CAS  124.84  3.000
 4A8  CAT  NAV  CAS  109.94  3.000
 4A8  H15  CAB  H14  108.93  3.000
 4A8  H15  CAB  H13  108.76  3.000
 4A8  H14  CAB  H13  108.70  3.000
 4A8  H15  CAB  NAV  110.76  3.000
 4A8  H14  CAB  NAV  110.52  3.000
 4A8  H13  CAB  NAV  109.13  3.000
 4A8  CAL  CAT  NAV  131.87  3.000
 4A8  NAV  CAT  CAU  106.92  3.000
 4A8  CAL  CAT  CAU  121.21  3.000
 4A8  H16  CAL  CAI  120.63  3.000
 4A8  H16  CAL  CAT  121.76  3.000
 4A8  CAI  CAL  CAT  117.60  3.000
 4A8  H17  CAI  CAL  119.65  3.000
 4A8  H17  CAI  CAP  119.27  3.000
 4A8  CAL  CAI  CAP  121.07  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
 4A8  CONST_01  CAR  CAJ  CAG  CAQ    0.00   0.0  0
 4A8  CONST_02  CAR  CAK  CAH  CAQ    0.00   0.0  0
 4A8  CONST_03  CAJ  CAR  CAK  CAH    0.00   0.0  0
 4A8  CONST_04  CAJ  CAG  CAQ  CAH    0.00   0.0  0
 4A8  CONST_05  CAG  CAJ  CAR  CAK    0.00   0.0  0
 4A8  CONST_06  CAG  CAQ  CAH  CAK    0.00   0.0  0
 4A8  CONST_07  CAT  CAL  CAI  CAP    0.00   0.0  0
 4A8  CONST_08  CAT  CAU  CAM  CAP    0.00   0.0  0
 4A8  CONST_09  CAL  CAI  CAP  CAM    0.00   0.0  0
 4A8  CONST_10  CAL  CAT  CAU  CAM    0.00   0.0  0
 4A8  CONST_11  CAI  CAL  CAT  CAU    0.00   0.0  0
 4A8  CONST_12  CAI  CAP  CAM  CAU    0.00   0.0  0
 4A8  CONST_13  CAS  NAV  CAT  CAU    0.00   0.0  0
 4A8  CONST_14  NAV  CAS  NAW  CAU    0.00   0.0  0
 4A8  CONST_15  NAV  CAT  CAU  NAW    0.00   0.0  0
 4A8  CONST_16  CAT  NAV  CAS  NAW    0.00   0.0  0
 4A8  CONST_17  CAT  CAU  NAW  CAS    0.00   0.0  0
 4A8  CONST_18  CAJ  CAG  CAQ  OAO  180.00   0.0  0
 4A8  CONST_19  CAK  CAH  CAQ  OAO  180.00   0.0  0
 4A8  CONST_20  SAX  CAR  CAK  CAH  180.00   0.0  0
 4A8  CONST_21  SAX  CAR  CAJ  CAG  180.00   0.0  0
 4A8  CONST_22  CAL  CAI  CAP  NAN  180.00   0.0  0
 4A8  CONST_23  CAU  CAM  CAP  NAN  180.00   0.0  0
 4A8  CONST_24  CAB  NAV  CAT  CAU  180.00   0.0  0
 4A8  CONST_25  OAD  CAS  NAW  CAU  180.00   0.0  0
 4A8  CONST_26  CAB  NAV  CAS  NAW  180.00   0.0  0
 4A8  CONST_27  CAT  CAU  NAW  CAC  180.00   0.0  0
 4A8  CONST_28  NAV  CAS  NAW  CAC  180.00   0.0  0
 4A8  CONST_29  CAT  NAV  CAS  OAD  180.00   0.0  0
 4A8  CONST_30  H7   CAJ  CAG  CAQ  180.00   0.0  0
 4A8  CONST_31  H5   CAK  CAH  CAQ  180.00   0.0  0
 4A8  CONST_32  H6   CAG  CAQ  CAH  180.00   0.0  0
 4A8  CONST_33  H4   CAH  CAQ  CAG  180.00   0.0  0
 4A8  CONST_34  H16  CAL  CAI  CAP  180.00   0.0  0
 4A8  CONST_35  H17  CAI  CAP  CAM  180.00   0.0  0
 4A8  CONST_36  H9   CAM  CAU  NAW    0.00   0.0  0
 4A8  CONST_39  OAD  CAS  NAW  CAC    0.00   0.0  0
 4A8  CONST_40  CAB  NAV  CAS  OAD    0.00   0.0  0
 4A8  Var_01    CAG  CAQ  OAO  CAA   -0.23  30.0  2
 4A8  Var_02    OAF  SAX  CAR  CAK  161.95  30.0  3
 4A8  Var_03    CAP  NAN  SAX  CAR  -59.70  30.0  3
 4A8  Var_04    H10  CAC  NAW  CAU   55.59  30.0  3
 4A8  Var_05    H13  CAB  NAV  CAS    2.47  30.0  3
 4A8  Var_06    H1   CAA  OAO  CAQ   60.81  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
 4A8  plan-1  OAO  0.020
 4A8  plan-1  CAQ  0.020
 4A8  plan-1  CAH  0.020
 4A8  plan-1  CAK  0.020
 4A8  plan-1  CAG  0.020
 4A8  plan-1  CAJ  0.020
 4A8  plan-1  CAR  0.020
 4A8  plan-1  SAX  0.020
 4A8  plan-1  H4   0.020
 4A8  plan-1  H5   0.020
 4A8  plan-1  H6   0.020
 4A8  plan-1  H7   0.020
 4A8  plan-2  NAN  0.020
 4A8  plan-2  CAP  0.020
 4A8  plan-2  CAM  0.020
 4A8  plan-2  CAU  0.020
 4A8  plan-2  NAW  0.020
 4A8  plan-2  CAC  0.020
 4A8  plan-2  CAS  0.020
 4A8  plan-2  OAD  0.020
 4A8  plan-2  NAV  0.020
 4A8  plan-2  CAB  0.020
 4A8  plan-2  CAT  0.020
 4A8  plan-2  CAL  0.020
 4A8  plan-2  CAI  0.020
 4A8  plan-2  H9   0.020
 4A8  plan-2  H16  0.020
 4A8  plan-2  H17  0.020
 4A8  plan-3  SAX  0.020
 4A8  plan-3  NAN  0.020
 4A8  plan-3  CAP  0.020
 4A8  plan-3  H8   0.020

