# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 07:45:23 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccccc4)cc1
#
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
 4AE  4AE  N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide  ligand  52  31  .  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_4AE
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
 4AE  CAA  C  CH3   0  -0.437  -5.9725   2.2419  -2.1556
 4AE  OAS  O  O2    0  -0.470  -5.7170   1.8904  -0.8106
 4AE  CAU  C  CR6   0   0.385  -4.4483   1.6304  -0.4443
 4AE  CAK  C  CR16  0  -0.387  -3.3555   1.6700  -1.3081
 4AE  CAM  C  CR16  0  -0.271  -2.0812   1.3944  -0.8274
 4AE  CAJ  C  CR16  0  -0.342  -4.2479   1.3065   0.8994
 4AE  CAL  C  CR16  0  -0.289  -2.9784   1.0289   1.3716
 4AE  CAV  C  CR6   0   0.274  -1.8952   1.0799   0.5055
 4AE  OAT  O  O2    0  -0.520  -0.6296   0.8594   0.9962
 4AE  CAX  C  CR6   0   0.378  -0.0497  -0.3576   0.8340
 4AE  CAQ  C  CR16  0  -0.426  -0.7035  -1.4479   0.2648
 4AE  CBB  C  CR56  0   0.368   0.0107  -2.6259   0.1660
 4AE  NBD  N  NR5   0  -0.586  -0.3411  -3.8504  -0.3441
 4AE  CAC  C  CH3   0  -0.538  -1.6209  -4.1759  -0.9191
 4AE  CAZ  C  CR5   0   0.656   0.7097  -4.7348  -0.2094
 4AE  OAD  O  O     0  -0.501   0.7267  -5.9017  -0.5578
 4AE  NBC  N  NR5   0  -0.584   1.7251  -4.0353   0.3940
 4AE  CAB  C  CH3   0  -0.536   3.0186  -4.5731   0.7242
 4AE  CBA  C  CR56  0   0.323   1.3202  -2.7392   0.6353
 4AE  CAP  C  CR16  0  -0.329   1.9576  -1.6724   1.2263
 4AE  CAW  C  CR6   0   0.160   1.2624  -0.4667   1.3150
 4AE  NAR  N  NC1   0  -0.792   1.8943   0.6545   1.9079
 4AE  SBE  S  S     0   1.359   2.9772   1.5227   0.9881
 4AE  OAE  O  OS    0  -0.653   3.3425   2.6679   1.8041
 4AE  OAF  O  OS    0  -0.644   3.9943   0.5880   0.5411
 4AE  CAY  C  CR6   0  -0.191   2.1031   2.0911  -0.4429
 4AE  CAN  C  CR16  0  -0.222   2.0899   1.3053  -1.5878
 4AE  CAH  C  CR16  0  -0.248   1.3929   1.7540  -2.7007
 4AE  CAG  C  CR16  0  -0.245   0.7267   2.9715  -2.6622
 4AE  CAI  C  CR16  0  -0.240   0.7443   3.7441  -1.5074
 4AE  CAO  C  CR16  0  -0.229   1.4321   3.3062  -0.3870
 4AE  H1   H  HCH3  0   0.229  -5.7045   1.4382  -2.8464
 4AE  H2   H  HCH3  0   0.261  -7.0417   2.4241  -2.2296
 4AE  H3   H  HCH3  0   0.229  -5.4397   3.1503  -2.4480
 4AE  H4   H  HCR6  0   0.285  -3.4702   1.9152  -2.3552
 4AE  H5   H  HCR6  0   0.280  -1.2340   1.4318  -1.4996
 4AE  H6   H  HCR6  0   0.270  -5.0948   1.2747   1.5729
 4AE  H7   H  HCR6  0   0.275  -2.8302   0.7821   2.4153
 4AE  H8   H  HCR6  0   0.298  -1.7227  -1.3760  -0.0902
 4AE  H9   H  HCH3  0   0.257  -1.8361  -3.5304  -1.7701
 4AE  H10  H  HCH3  0   0.271  -1.6052  -5.2062  -1.2612
 4AE  H11  H  HCH3  0   0.257  -2.4147  -4.0641  -0.1811
 4AE  H12  H  HCH3  0   0.269   3.0567  -5.6182   0.4320
 4AE  H13  H  HCH3  0   0.255   3.8062  -4.0350   0.1972
 4AE  H14  H  HCH3  0   0.256   3.2010  -4.5046   1.7964
 4AE  H15  H  HCR6  0   0.283   2.9605  -1.7493   1.6227
 4AE  H16  H  HNC1  0   0.417   1.2780   1.2710   2.4283
 4AE  H17  H  HCR6  0   0.284   2.6240   0.3661  -1.6259
 4AE  H18  H  HCR6  0   0.274   1.3792   1.1525  -3.5996
 4AE  H19  H  HCR6  0   0.274   0.1901   3.3201  -3.5348
 4AE  H20  H  HCR6  0   0.273   0.2250   4.6923  -1.4787
 4AE  H21  H  HCR6  0   0.283   1.4483   3.9122   0.5086

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
 4AE  OAD  CAZ  double    1.218  0.020  1.218
 4AE  CAC  NBD  single    1.440  0.020  1.440
 4AE  CAZ  NBD  single    1.380  0.020  1.380
 4AE  CAZ  NBC  single    1.373  0.020  1.373
 4AE  NBD  CBB  single    1.372  0.020  1.372
 4AE  NBC  CAB  single    1.439  0.020  1.439
 4AE  NBC  CBA  single    1.379  0.020  1.379
 4AE  CBB  CAQ  aromatic  1.381  0.020  1.381
 4AE  CBB  CBA  aromatic  1.396  0.020  1.396
 4AE  CAQ  CAX  aromatic  1.393  0.020  1.393
 4AE  CBA  CAP  aromatic  1.376  0.020  1.376
 4AE  CAA  OAS  single    1.413  0.020  1.413
 4AE  CAX  OAT  single    1.358  0.020  1.358
 4AE  CAX  CAW  aromatic  1.402  0.020  1.402
 4AE  CAP  CAW  aromatic  1.395  0.020  1.395
 4AE  CAK  CAM  aromatic  1.390  0.020  1.390
 4AE  CAK  CAU  aromatic  1.394  0.020  1.394
 4AE  CAM  CAV  aromatic  1.382  0.020  1.382
 4AE  OAS  CAU  single    1.346  0.020  1.346
 4AE  CAU  CAJ  aromatic  1.397  0.020  1.397
 4AE  CAV  OAT  single    1.375  0.020  1.375
 4AE  CAV  CAL  aromatic  1.388  0.020  1.388
 4AE  CAW  NAR  single    1.417  0.020  1.417
 4AE  CAJ  CAL  aromatic  1.383  0.020  1.383
 4AE  CAH  CAG  aromatic  1.388  0.020  1.388
 4AE  CAH  CAN  aromatic  1.388  0.020  1.388
 4AE  CAG  CAI  aromatic  1.390  0.020  1.390
 4AE  CAN  CAY  aromatic  1.389  0.020  1.389
 4AE  CAI  CAO  aromatic  1.386  0.020  1.386
 4AE  CAY  CAO  aromatic  1.389  0.020  1.389
 4AE  CAY  SBE  single    1.771  0.020  1.771
 4AE  NAR  SBE  single    1.665  0.020  1.665
 4AE  OAF  SBE  double    1.452  0.020  1.452
 4AE  SBE  OAE  double    1.453  0.020  1.453
 4AE  CAA  H1   single    0.970  0.020  1.090
 4AE  CAA  H2   single    0.970  0.020  1.090
 4AE  CAA  H3   single    0.970  0.020  1.090
 4AE  CAK  H4   single    0.930  0.020  1.080
 4AE  CAM  H5   single    0.930  0.020  1.080
 4AE  CAJ  H6   single    0.930  0.020  1.080
 4AE  CAL  H7   single    0.930  0.020  1.080
 4AE  CAQ  H8   single    0.930  0.020  1.080
 4AE  CAC  H9   single    0.970  0.020  1.090
 4AE  CAC  H10  single    0.970  0.020  1.090
 4AE  CAC  H11  single    0.970  0.020  1.090
 4AE  CAB  H12  single    0.970  0.020  1.090
 4AE  CAB  H13  single    0.970  0.020  1.090
 4AE  CAB  H14  single    0.970  0.020  1.090
 4AE  CAP  H15  single    0.930  0.020  1.080
 4AE  NAR  H16  single    0.890  0.020  1.040
 4AE  CAN  H17  single    0.930  0.020  1.080
 4AE  CAH  H18  single    0.930  0.020  1.080
 4AE  CAG  H19  single    0.930  0.020  1.080
 4AE  CAI  H20  single    0.930  0.020  1.080
 4AE  CAO  H21  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
 4AE  H3   CAA  H2   108.77  3.000
 4AE  H3   CAA  H1   108.81  3.000
 4AE  H2   CAA  H1   108.75  3.000
 4AE  H3   CAA  OAS  111.91  3.000
 4AE  H2   CAA  OAS  106.52  3.000
 4AE  H1   CAA  OAS  111.97  3.000
 4AE  CAU  OAS  CAA  118.52  3.000
 4AE  CAJ  CAU  CAK  119.37  3.000
 4AE  CAJ  CAU  OAS  116.22  3.000
 4AE  CAK  CAU  OAS  124.40  3.000
 4AE  H4   CAK  CAM  118.51  3.000
 4AE  H4   CAK  CAU  121.56  3.000
 4AE  CAM  CAK  CAU  119.93  3.000
 4AE  H5   CAM  CAV  120.11  3.000
 4AE  H5   CAM  CAK  119.74  3.000
 4AE  CAV  CAM  CAK  120.15  3.000
 4AE  H6   CAJ  CAL  119.99  3.000
 4AE  H6   CAJ  CAU  119.55  3.000
 4AE  CAL  CAJ  CAU  120.46  3.000
 4AE  H7   CAL  CAV  120.21  3.000
 4AE  H7   CAL  CAJ  120.05  3.000
 4AE  CAV  CAL  CAJ  119.74  3.000
 4AE  OAT  CAV  CAL  119.32  3.000
 4AE  CAL  CAV  CAM  120.35  3.000
 4AE  OAT  CAV  CAM  120.29  3.000
 4AE  CAX  OAT  CAV  119.61  3.000
 4AE  CAW  CAX  CAQ  121.25  3.000
 4AE  CAW  CAX  OAT  115.37  3.000
 4AE  CAQ  CAX  OAT  123.36  3.000
 4AE  H8   CAQ  CBB  121.36  3.000
 4AE  H8   CAQ  CAX  121.62  3.000
 4AE  CBB  CAQ  CAX  117.01  3.000
 4AE  CBA  CBB  NBD  107.05  3.000
 4AE  CBA  CBB  CAQ  122.03  3.000
 4AE  NBD  CBB  CAQ  130.93  3.000
 4AE  CAZ  NBD  CAC  124.80  3.000
 4AE  CAZ  NBD  CBB  109.89  3.000
 4AE  CAC  NBD  CBB  125.30  3.000
 4AE  H11  CAC  H10  108.74  3.000
 4AE  H11  CAC  H9   108.93  3.000
 4AE  H10  CAC  H9   108.60  3.000
 4AE  H11  CAC  NBD  110.72  3.000
 4AE  H10  CAC  NBD  109.11  3.000
 4AE  H9   CAC  NBD  110.70  3.000
 4AE  NBC  CAZ  OAD  127.13  3.000
 4AE  NBC  CAZ  NBD  106.24  3.000
 4AE  OAD  CAZ  NBD  126.63  3.000
 4AE  CBA  NBC  CAB  125.09  3.000
 4AE  CBA  NBC  CAZ  109.79  3.000
 4AE  CAB  NBC  CAZ  125.12  3.000
 4AE  H14  CAB  H13  108.89  3.000
 4AE  H14  CAB  H12  108.63  3.000
 4AE  H13  CAB  H12  108.65  3.000
 4AE  H14  CAB  NBC  110.65  3.000
 4AE  H13  CAB  NBC  110.74  3.000
 4AE  H12  CAB  NBC  109.24  3.000
 4AE  CAP  CBA  NBC  131.89  3.000
 4AE  CAP  CBA  CBB  121.07  3.000
 4AE  NBC  CBA  CBB  107.03  3.000
 4AE  H15  CAP  CAW  120.03  3.000
 4AE  H15  CAP  CBA  122.14  3.000
 4AE  CAW  CAP  CBA  117.82  3.000
 4AE  NAR  CAW  CAP  119.24  3.000
 4AE  NAR  CAW  CAX  119.97  3.000
 4AE  CAP  CAW  CAX  120.80  3.000
 4AE  H16  NAR  SBE  111.18  3.000
 4AE  H16  NAR  CAW  115.10  3.000
 4AE  SBE  NAR  CAW  118.13  3.000
 4AE  CAY  SBE  OAF  107.68  3.000
 4AE  OAF  SBE  OAE  120.28  3.000
 4AE  CAY  SBE  OAE  108.97  3.000
 4AE  OAE  SBE  NAR  105.33  3.000
 4AE  OAF  SBE  NAR  106.86  3.000
 4AE  CAY  SBE  NAR  107.02  3.000
 4AE  CAO  CAY  CAN  121.56  3.000
 4AE  CAO  CAY  SBE  119.12  3.000
 4AE  CAN  CAY  SBE  119.31  3.000
 4AE  H17  CAN  CAH  120.05  3.000
 4AE  H17  CAN  CAY  121.06  3.000
 4AE  CAH  CAN  CAY  118.89  3.000
 4AE  H18  CAH  CAG  120.31  3.000
 4AE  H18  CAH  CAN  119.54  3.000
 4AE  CAG  CAH  CAN  120.15  3.000
 4AE  H19  CAG  CAI  119.83  3.000
 4AE  H19  CAG  CAH  119.87  3.000
 4AE  CAI  CAG  CAH  120.30  3.000
 4AE  H20  CAI  CAO  119.60  3.000
 4AE  H20  CAI  CAG  120.22  3.000
 4AE  CAO  CAI  CAG  120.17  3.000
 4AE  H21  CAO  CAI  120.00  3.000
 4AE  H21  CAO  CAY  121.08  3.000
 4AE  CAI  CAO  CAY  118.92  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
 4AE  CONST_01  CAV  CAM  CAK  CAU    0.00   0.0  0
 4AE  CONST_02  CAV  CAL  CAJ  CAU    0.00   0.0  0
 4AE  CONST_03  CAL  CAV  CAM  CAK    0.00   0.0  0
 4AE  CONST_04  CAL  CAJ  CAU  CAK    0.00   0.0  0
 4AE  CONST_05  CAJ  CAU  CAK  CAM    0.00   0.0  0
 4AE  CONST_06  CAJ  CAL  CAV  CAM    0.00   0.0  0
 4AE  CONST_07  CBA  CBB  CAQ  CAX    0.00   0.0  0
 4AE  CONST_08  CBA  CAP  CAW  CAX    0.00   0.0  0
 4AE  CONST_09  CAP  CBA  CBB  CAQ    0.00   0.0  0
 4AE  CONST_10  CAP  CAW  CAX  CAQ    0.00   0.0  0
 4AE  CONST_11  CAW  CAX  CAQ  CBB    0.00   0.0  0
 4AE  CONST_12  CAW  CAP  CBA  CBB    0.00   0.0  0
 4AE  CONST_13  CAG  CAH  CAN  CAY    0.00   0.0  0
 4AE  CONST_14  CAG  CAI  CAO  CAY    0.00   0.0  0
 4AE  CONST_15  CAI  CAG  CAH  CAN    0.00   0.0  0
 4AE  CONST_16  CAI  CAO  CAY  CAN    0.00   0.0  0
 4AE  CONST_17  CAO  CAI  CAG  CAH    0.00   0.0  0
 4AE  CONST_18  CAO  CAY  CAN  CAH    0.00   0.0  0
 4AE  CONST_19  NBC  CAZ  NBD  CBB    0.00   0.0  0
 4AE  CONST_20  CAZ  NBC  CBA  CBB    0.00   0.0  0
 4AE  CONST_21  CBA  NBC  CAZ  NBD    0.00   0.0  0
 4AE  CONST_22  NBC  CBA  CBB  NBD    0.00   0.0  0
 4AE  CONST_23  CBA  CBB  NBD  CAZ    0.00   0.0  0
 4AE  CONST_24  CAM  CAK  CAU  OAS  180.00   0.0  0
 4AE  CONST_25  CAL  CAJ  CAU  OAS  180.00   0.0  0
 4AE  CONST_26  OAT  CAV  CAM  CAK  180.00   0.0  0
 4AE  CONST_27  OAT  CAV  CAL  CAJ  180.00   0.0  0
 4AE  CONST_28  CBB  CAQ  CAX  OAT  180.00   0.0  0
 4AE  CONST_29  CAP  CAW  CAX  OAT  180.00   0.0  0
 4AE  CONST_30  NAR  CAW  CAX  CAQ  180.00   0.0  0
 4AE  CONST_31  NAR  CAW  CAP  CBA  180.00   0.0  0
 4AE  CONST_32  CAH  CAN  CAY  SBE  180.00   0.0  0
 4AE  CONST_33  CAI  CAO  CAY  SBE  180.00   0.0  0
 4AE  CONST_34  OAD  CAZ  NBD  CBB  180.00   0.0  0
 4AE  CONST_35  CAB  NBC  CBA  CBB  180.00   0.0  0
 4AE  CONST_36  CAB  NBC  CAZ  NBD  180.00   0.0  0
 4AE  CONST_37  NBC  CAZ  NBD  CAC  180.00   0.0  0
 4AE  CONST_38  CBA  CBB  NBD  CAC  180.00   0.0  0
 4AE  CONST_39  CBA  NBC  CAZ  OAD  180.00   0.0  0
 4AE  CONST_40  H5   CAM  CAK  CAU  180.00   0.0  0
 4AE  CONST_41  H7   CAL  CAJ  CAU  180.00   0.0  0
 4AE  CONST_42  H6   CAJ  CAU  CAK  180.00   0.0  0
 4AE  CONST_43  H4   CAK  CAU  CAJ  180.00   0.0  0
 4AE  CONST_44  H15  CAP  CAW  CAX  180.00   0.0  0
 4AE  CONST_45  H8   CAQ  CBB  NBD    0.00   0.0  0
 4AE  CONST_46  H18  CAH  CAN  CAY  180.00   0.0  0
 4AE  CONST_47  H20  CAI  CAO  CAY  180.00   0.0  0
 4AE  CONST_48  H19  CAG  CAH  CAN  180.00   0.0  0
 4AE  CONST_49  H21  CAO  CAY  CAN  180.00   0.0  0
 4AE  CONST_50  H17  CAN  CAH  CAG  180.00   0.0  0
 4AE  CONST_53  OAD  CAZ  NBD  CAC    0.00   0.0  0
 4AE  CONST_54  CAB  NBC  CAZ  OAD    0.00   0.0  0
 4AE  Var_01    CAQ  CAX  OAT  CAV   -4.37  30.0  1
 4AE  Var_02    CAK  CAU  OAS  CAA   -0.67  30.0  2
 4AE  Var_03    CAY  SBE  NAR  CAW   58.36  30.0  3
 4AE  Var_04    CAN  CAY  SBE  NAR  -90.75  30.0  2
 4AE  Var_05    H9   CAC  NBD  CBB   59.12  30.0  3
 4AE  Var_06    H12  CAB  NBC  CAZ   -0.70  30.0  3
 4AE  Var_07    H1   CAA  OAS  CAU   62.21  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
 4AE  plan-1  OAS  0.020
 4AE  plan-1  CAU  0.020
 4AE  plan-1  CAK  0.020
 4AE  plan-1  CAM  0.020
 4AE  plan-1  CAJ  0.020
 4AE  plan-1  CAL  0.020
 4AE  plan-1  CAV  0.020
 4AE  plan-1  OAT  0.020
 4AE  plan-1  H4   0.020
 4AE  plan-1  H5   0.020
 4AE  plan-1  H6   0.020
 4AE  plan-1  H7   0.020
 4AE  plan-2  SBE  0.020
 4AE  plan-2  CAY  0.020
 4AE  plan-2  CAN  0.020
 4AE  plan-2  CAH  0.020
 4AE  plan-2  CAG  0.020
 4AE  plan-2  CAI  0.020
 4AE  plan-2  CAO  0.020
 4AE  plan-2  H17  0.020
 4AE  plan-2  H18  0.020
 4AE  plan-2  H19  0.020
 4AE  plan-2  H20  0.020
 4AE  plan-2  H21  0.020
 4AE  plan-3  OAT  0.020
 4AE  plan-3  CAX  0.020
 4AE  plan-3  CAQ  0.020
 4AE  plan-3  CBB  0.020
 4AE  plan-3  NBD  0.020
 4AE  plan-3  CAC  0.020
 4AE  plan-3  CAZ  0.020
 4AE  plan-3  OAD  0.020
 4AE  plan-3  NBC  0.020
 4AE  plan-3  CAB  0.020
 4AE  plan-3  CBA  0.020
 4AE  plan-3  CAP  0.020
 4AE  plan-3  CAW  0.020
 4AE  plan-3  NAR  0.020
 4AE  plan-3  H8   0.020
 4AE  plan-3  H15  0.020
 4AE  plan-4  CAW  0.020
 4AE  plan-4  NAR  0.020
 4AE  plan-4  SBE  0.020
 4AE  plan-4  H16  0.020

