# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 08:10:27 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 4-(quinolin-3-yl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)c2cnc3ccccc3c2
#
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
 72H  72H  4-(quinolin-3-yl)benzene-1-sulfonamide  ligand  32  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_72H
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
 72H  CAL  C  CR16  0  -0.243  -2.2265  -0.7572  -0.2155
 72H  CAK  C  CR66  0   0.098  -3.6244  -0.5936  -0.1507
 72H  CAP  C  CR16  0  -0.311  -4.5302  -1.6270  -0.4816
 72H  CAO  C  CR16  0  -0.253  -5.8786  -1.4110  -0.4039
 72H  CAN  C  CR16  0  -0.257  -6.3769  -0.1556   0.0058
 72H  CAM  C  CR16  0  -0.289  -5.5213   0.8625   0.3308
 72H  CAJ  C  CR66  0   0.204  -4.1246   0.6670   0.2580
 72H  NAI  N  N     0  -0.422  -3.2997   1.6917   0.5835
 72H  CAH  C  CR16  0  -0.113  -2.0132   1.5044   0.5077
 72H  CAG  C  CR6   0   0.005  -1.3997   0.2879   0.1085
 72H  CAE  C  CR6   0   0.098   0.0667   0.1754   0.0592
 72H  CAD  C  CR16  0  -0.296   0.8478   1.2460  -0.3739
 72H  CAC  C  CR16  0  -0.219   2.2291   1.1445  -0.4257
 72H  CAB  C  CR6   0  -0.219   2.8335  -0.0399  -0.0360
 72H  SAQ  S  S     0   1.361   4.5945  -0.1973  -0.0959
 72H  OAR  O  OS    0  -0.666   4.9478  -1.5415  -0.5290
 72H  OAS  O  OS    0  -0.650   5.1193   0.9328  -0.8502
 72H  NAT  N  NC2   0  -0.887   4.9728  -0.1290   1.5098
 72H  CAA  C  CR16  0  -0.200   2.0778  -1.1223   0.3976
 72H  CAF  C  CR16  0  -0.300   0.7015  -1.0088   0.4436
 72H  HAL  H  HCR6  0   0.274  -1.8224  -1.7076  -0.5448
 72H  HAP  H  HCR6  0   0.265  -4.1421  -2.5878  -0.7966
 72H  HAO  H  HCR6  0   0.266  -6.5709  -2.2031  -0.6569
 72H  HAN  H  HCR6  0   0.267  -7.4463  -0.0008   0.0625
 72H  HAM  H  HCR6  0   0.264  -5.8938   1.8283   0.6473
 72H  HAH  H  HCR6  0   0.266  -1.3861   2.3439   0.7931
 72H  HAD  H  HCR6  0   0.273   0.3800   2.1656  -0.7001
 72H  HAC  H  HCR6  0   0.287   2.8142   1.9834  -0.7757
 72H  HAA  H  HCR6  0   0.288   2.5496  -2.0446   0.7088
 72H  HAF  H  HCR6  0   0.273   0.1179  -1.8466   0.8021
 72H  HAV  H  HNC2  0   0.416   4.9152   0.8109   1.8884
 72H  HAT  H  HNC2  0   0.420   5.8892  -0.5273   1.6933

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
 72H  CAL  CAK  aromatic  1.409  0.020  1.409
 72H  CAL  CAG  aromatic  1.371  0.020  1.371
 72H  CAK  CAP  aromatic  1.413  0.020  1.413
 72H  CAK  CAJ  aromatic  1.416  0.020  1.416
 72H  CAP  CAO  aromatic  1.368  0.020  1.368
 72H  CAO  CAN  aromatic  1.411  0.020  1.411
 72H  CAN  CAM  aromatic  1.369  0.020  1.369
 72H  CAM  CAJ  aromatic  1.412  0.020  1.412
 72H  CAJ  NAI  aromatic  1.355  0.020  1.355
 72H  NAI  CAH  aromatic  1.302  0.020  1.302
 72H  CAH  CAG  aromatic  1.420  0.020  1.420
 72H  CAG  CAE  single    1.471  0.020  1.471
 72H  CAE  CAD  aromatic  1.394  0.020  1.394
 72H  CAE  CAF  aromatic  1.397  0.020  1.397
 72H  CAD  CAC  aromatic  1.386  0.020  1.386
 72H  CAC  CAB  aromatic  1.386  0.020  1.386
 72H  CAB  SAQ  single    1.769  0.020  1.769
 72H  CAB  CAA  aromatic  1.390  0.020  1.390
 72H  SAQ  OAR  double    1.456  0.020  1.456
 72H  SAQ  OAS  double    1.457  0.020  1.457
 72H  SAQ  NAT  single    1.651  0.020  1.651
 72H  CAA  CAF  aromatic  1.382  0.020  1.382
 72H  CAL  HAL  single    0.930  0.020  1.080
 72H  CAP  HAP  single    0.930  0.020  1.080
 72H  CAO  HAO  single    0.930  0.020  1.080
 72H  CAN  HAN  single    0.930  0.020  1.080
 72H  CAM  HAM  single    0.930  0.020  1.080
 72H  CAH  HAH  single    0.930  0.020  1.080
 72H  CAD  HAD  single    0.930  0.020  1.080
 72H  CAC  HAC  single    0.930  0.020  1.080
 72H  NAT  HAV  single    0.890  0.020  1.040
 72H  NAT  HAT  single    0.890  0.020  1.040
 72H  CAA  HAA  single    0.930  0.020  1.080
 72H  CAF  HAF  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
 72H  HAL  CAL  CAG  121.01  3.000
 72H  HAL  CAL  CAK  119.06  3.000
 72H  CAG  CAL  CAK  119.92  3.000
 72H  CAJ  CAK  CAP  119.46  3.000
 72H  CAJ  CAK  CAL  117.84  3.000
 72H  CAP  CAK  CAL  122.69  3.000
 72H  HAP  CAP  CAO  120.65  3.000
 72H  HAP  CAP  CAK  119.15  3.000
 72H  CAO  CAP  CAK  120.20  3.000
 72H  HAO  CAO  CAN  119.55  3.000
 72H  HAO  CAO  CAP  120.13  3.000
 72H  CAN  CAO  CAP  120.32  3.000
 72H  HAN  CAN  CAM  119.92  3.000
 72H  HAN  CAN  CAO  119.43  3.000
 72H  CAM  CAN  CAO  120.65  3.000
 72H  HAM  CAM  CAJ  118.61  3.000
 72H  HAM  CAM  CAN  121.20  3.000
 72H  CAJ  CAM  CAN  120.19  3.000
 72H  NAI  CAJ  CAM  119.01  3.000
 72H  NAI  CAJ  CAK  121.82  3.000
 72H  CAM  CAJ  CAK  119.17  3.000
 72H  CAH  NAI  CAJ  118.60  3.000
 72H  HAH  CAH  CAG  119.13  3.000
 72H  HAH  CAH  NAI  116.36  3.000
 72H  CAG  CAH  NAI  124.51  3.000
 72H  CAE  CAG  CAH  120.37  3.000
 72H  CAE  CAG  CAL  122.32  3.000
 72H  CAH  CAG  CAL  117.31  3.000
 72H  CAF  CAE  CAD  118.79  3.000
 72H  CAF  CAE  CAG  120.55  3.000
 72H  CAD  CAE  CAG  120.66  3.000
 72H  HAD  CAD  CAC  118.81  3.000
 72H  HAD  CAD  CAE  120.26  3.000
 72H  CAC  CAD  CAE  120.91  3.000
 72H  HAC  CAC  CAB  121.21  3.000
 72H  HAC  CAC  CAD  119.65  3.000
 72H  CAB  CAC  CAD  119.14  3.000
 72H  CAA  CAB  SAQ  118.86  3.000
 72H  CAA  CAB  CAC  121.09  3.000
 72H  SAQ  CAB  CAC  120.05  3.000
 72H  NAT  SAQ  OAS  112.89  3.000
 72H  NAT  SAQ  OAR  105.78  3.000
 72H  OAS  SAQ  OAR  118.35  3.000
 72H  NAT  SAQ  CAB  101.04  3.000
 72H  OAS  SAQ  CAB  107.89  3.000
 72H  OAR  SAQ  CAB  109.50  3.000
 72H  HAT  NAT  HAV  110.31  3.000
 72H  HAT  NAT  SAQ  111.47  3.000
 72H  HAV  NAT  SAQ  112.83  3.000
 72H  HAA  CAA  CAF  119.67  3.000
 72H  HAA  CAA  CAB  121.11  3.000
 72H  CAF  CAA  CAB  119.22  3.000
 72H  HAF  CAF  CAA  118.98  3.000
 72H  HAF  CAF  CAE  120.15  3.000
 72H  CAA  CAF  CAE  120.86  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
 72H  CONST_01  CAO  CAP  CAK  CAL   180.00   0.0  0
 72H  CONST_02  CAM  CAJ  CAK  CAL   180.00   0.0  0
 72H  CONST_03  NAI  CAJ  CAK  CAL     0.00   0.0  0
 72H  CONST_04  NAI  CAH  CAG  CAL     0.00   0.0  0
 72H  CONST_07  CAH  CAG  CAL  CAK     0.00   0.0  0
 72H  CONST_08  CAE  CAG  CAL  CAK   180.00   0.0  0
 72H  CONST_09  CAN  CAO  CAP  CAK     0.00   0.0  0
 72H  CONST_10  CAN  CAM  CAJ  CAK     0.00   0.0  0
 72H  CONST_11  CAH  NAI  CAJ  CAK     0.00   0.0  0
 72H  CONST_12  CAG  CAL  CAK  CAP   180.00   0.0  0
 72H  CONST_13  CAM  CAJ  CAK  CAP     0.00   0.0  0
 72H  CONST_14  NAI  CAJ  CAK  CAP   180.00   0.0  0
 72H  CONST_15  CAM  CAN  CAO  CAP     0.00   0.0  0
 72H  CONST_16  CAJ  CAK  CAP  CAO     0.00   0.0  0
 72H  CONST_17  CAJ  CAM  CAN  CAO     0.00   0.0  0
 72H  CONST_18  NAI  CAJ  CAM  CAN   180.00   0.0  0
 72H  CONST_19  CAH  NAI  CAJ  CAM   180.00   0.0  0
 72H  CONST_20  CAG  CAL  CAK  CAJ     0.00   0.0  0
 72H  CONST_21  CAG  CAH  NAI  CAJ     0.00   0.0  0
 72H  CONST_22  CAE  CAG  CAH  NAI   180.00   0.0  0
 72H  CONST_25  CAC  CAD  CAE  CAG   180.00   0.0  0
 72H  CONST_26  CAA  CAF  CAE  CAG   180.00   0.0  0
 72H  CONST_27  CAB  CAC  CAD  CAE     0.00   0.0  0
 72H  CONST_28  CAB  CAA  CAF  CAE     0.00   0.0  0
 72H  CONST_29  CAA  CAF  CAE  CAD     0.00   0.0  0
 72H  CONST_30  CAA  CAB  CAC  CAD     0.00   0.0  0
 72H  CONST_31  CAF  CAE  CAD  CAC     0.00   0.0  0
 72H  CONST_32  CAF  CAA  CAB  CAC     0.00   0.0  0
 72H  CONST_33  SAQ  CAB  CAC  CAD   180.00   0.0  0
 72H  CONST_34  CAF  CAA  CAB  SAQ   180.00   0.0  0
 72H  CONST_35  HAP  CAP  CAK  CAL     0.00   0.0  0
 72H  CONST_36  HAH  CAH  CAG  CAL   180.00   0.0  0
 72H  CONST_37  HAO  CAO  CAP  CAK   180.00   0.0  0
 72H  CONST_38  HAM  CAM  CAJ  CAK   180.00   0.0  0
 72H  CONST_39  HAL  CAL  CAK  CAP     0.00   0.0  0
 72H  CONST_40  HAN  CAN  CAO  CAP   180.00   0.0  0
 72H  CONST_41  HAD  CAD  CAE  CAG     0.00   0.0  0
 72H  CONST_42  HAF  CAF  CAE  CAG     0.00   0.0  0
 72H  CONST_43  HAC  CAC  CAD  CAE   180.00   0.0  0
 72H  CONST_44  HAA  CAA  CAF  CAE   180.00   0.0  0
 72H  Var_01    OAR  SAQ  CAB  CAC  -142.15  30.0  2
 72H  Var_02    HAV  NAT  SAQ  CAB   -75.54  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
 72H  plan-1  CAG  0.020
 72H  plan-1  CAE  0.020
 72H  plan-1  CAD  0.020
 72H  plan-1  CAC  0.020
 72H  plan-1  CAB  0.020
 72H  plan-1  SAQ  0.020
 72H  plan-1  CAA  0.020
 72H  plan-1  CAF  0.020
 72H  plan-1  HAD  0.020
 72H  plan-1  HAC  0.020
 72H  plan-1  HAA  0.020
 72H  plan-1  HAF  0.020
 72H  plan-2  CAL  0.020
 72H  plan-2  CAK  0.020
 72H  plan-2  CAP  0.020
 72H  plan-2  CAO  0.020
 72H  plan-2  CAN  0.020
 72H  plan-2  CAM  0.020
 72H  plan-2  CAJ  0.020
 72H  plan-2  NAI  0.020
 72H  plan-2  CAH  0.020
 72H  plan-2  CAG  0.020
 72H  plan-2  CAE  0.020
 72H  plan-2  HAL  0.020
 72H  plan-2  HAP  0.020
 72H  plan-2  HAO  0.020
 72H  plan-2  HAN  0.020
 72H  plan-2  HAM  0.020
 72H  plan-2  HAH  0.020

