# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:34:20 2021
#   Inital geometry file: a 97 line input string
#   Ligand name: 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(O)c(NC(=O)NCc2ccncc2)c1
#
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
 N84  N84  4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide  ligand  36  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N84
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
 N84  CAA  C  CR16  0  -0.346  -26.2181   5.1188  14.8511
 N84  CAB  C  CR6   0   0.338  -24.8981   5.0020  14.4156
 N84  CAC  C  CR6   0   0.279  -24.1498   3.8706  14.8069
 N84  CAD  C  CR16  0  -0.300  -24.7474   2.9094  15.6072
 N84  CAE  C  CR6   0  -0.227  -26.0575   3.0604  16.0376
 N84  CAF  C  CR16  0  -0.240  -26.8020   4.1688  15.6668
 N84  CAM  C  C     0   0.776  -22.1883   3.9274  13.3054
 N84  CAP  C  CH2   0  -0.338  -20.1653   3.7312  11.9858
 N84  CAQ  C  CR6   0   0.181  -19.7314   5.1682  11.8477
 N84  CAR  C  CR16  0  -0.370  -19.5399   5.7288  10.5911
 N84  CAS  C  CR16  0  -0.061  -19.0952   7.0384  10.4963
 N84  CAU  C  CR16  0  -0.059  -19.0259   7.2678  12.7501
 N84  CAV  C  CR16  0  -0.357  -19.4655   5.9687  12.9516
 N84  NAJ  N  NC2   0  -0.886  -26.9529   0.5760  15.9949
 N84  NAL  N  NH1   0  -0.764  -22.7849   3.7007  14.5074
 N84  NAN  N  NH1   0  -0.672  -20.9357   3.4627  13.1730
 N84  NAT  N  N     0  -0.411  -18.8389   7.8054  11.5498
 N84  OAH  O  OS    0  -0.670  -25.7673   1.3546  18.0298
 N84  OAI  O  OS    0  -0.654  -28.0271   2.3242  17.5808
 N84  OAK  O  OH1   0  -0.650  -24.3943   5.9861  13.6725
 N84  OAO  O  O     0  -0.558  -22.7538   4.5384  12.3895
 N84  SAG  S  S     0   1.359  -26.7599   1.8176  17.0696
 N84  H1   H  HCR6  0   0.279  -26.7837   5.9901  14.5469
 N84  H2   H  HCR6  0   0.297  -24.1694   2.0428  15.9048
 N84  H3   H  HCR6  0   0.282  -27.8230   4.2982  15.9963
 N84  H4   H  HCH2  0   0.270  -20.7138   3.4235  11.0943
 N84  H5   H  HCH2  0   0.294  -19.2789   3.0975  12.0339
 N84  H6   H  HCR6  0   0.266  -19.7384   5.1617   9.6903
 N84  H7   H  HCR6  0   0.264  -18.9444   7.4880   9.5209
 N84  H8   H  HCR6  0   0.263  -18.8146   7.9025  13.6038
 N84  H9   H  HCR6  0   0.263  -19.5983   5.6001  13.9604
 N84  H10  H  HNC2  0   0.417  -27.0833  -0.3109  16.4731
 N84  H11  H  HNC2  0   0.414  -27.7163   0.7378  15.3456
 N84  H12  H  HNH1  0   0.420  -22.2697   3.1535  15.1810
 N84  H13  H  HNH1  0   0.417  -20.4965   2.9549  13.9231
 N84  H14  H  HOH1  0   0.483  -23.7092   5.5989  13.0621

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
 N84  CAP  CAQ  single    1.507  0.020  1.507
 N84  CAP  NAN  single    1.441  0.020  1.441
 N84  CAQ  CAR  aromatic  1.389  0.020  1.389
 N84  CAQ  CAV  aromatic  1.389  0.020  1.389
 N84  CAR  CAS  aromatic  1.386  0.020  1.386
 N84  CAV  CAU  aromatic  1.386  0.020  1.386
 N84  CAS  NAT  aromatic  1.328  0.020  1.328
 N84  CAU  NAT  aromatic  1.328  0.020  1.328
 N84  OAO  CAM  double    1.238  0.020  1.238
 N84  NAN  CAM  single    1.343  0.020  1.343
 N84  CAM  NAL  single    1.361  0.020  1.361
 N84  OAK  CAB  single    1.332  0.020  1.332
 N84  NAL  CAC  single    1.408  0.020  1.408
 N84  CAB  CAC  aromatic  1.412  0.020  1.412
 N84  CAB  CAA  aromatic  1.395  0.020  1.395
 N84  CAC  CAD  aromatic  1.386  0.020  1.386
 N84  CAA  CAF  aromatic  1.382  0.020  1.382
 N84  CAD  CAE  aromatic  1.387  0.020  1.387
 N84  CAF  CAE  aromatic  1.386  0.020  1.386
 N84  CAE  SAG  single    1.762  0.020  1.762
 N84  NAJ  SAG  single    1.653  0.020  1.653
 N84  SAG  OAI  double    1.457  0.020  1.457
 N84  SAG  OAH  double    1.457  0.020  1.457
 N84  CAA  H1   single    0.930  0.020  1.080
 N84  CAD  H2   single    0.930  0.020  1.080
 N84  CAF  H3   single    0.930  0.020  1.080
 N84  CAP  H4   single    0.970  0.020  1.090
 N84  CAP  H5   single    0.970  0.020  1.090
 N84  CAR  H6   single    0.930  0.020  1.080
 N84  CAS  H7   single    0.930  0.020  1.080
 N84  CAU  H8   single    0.930  0.020  1.080
 N84  CAV  H9   single    0.930  0.020  1.080
 N84  NAJ  H10  single    0.890  0.020  1.040
 N84  NAJ  H11  single    0.890  0.020  1.040
 N84  NAL  H12  single    0.860  0.020  1.020
 N84  NAN  H13  single    0.860  0.020  1.020
 N84  OAK  H14  single    0.850  0.020  0.980

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
 N84  H1   CAA  CAF  119.91  3.000
 N84  H1   CAA  CAB  118.30  3.000
 N84  CAF  CAA  CAB  121.78  3.000
 N84  OAK  CAB  CAC  123.10  3.000
 N84  CAC  CAB  CAA  118.83  3.000
 N84  OAK  CAB  CAA  118.04  3.000
 N84  NAL  CAC  CAD  117.21  3.000
 N84  CAD  CAC  CAB  119.15  3.000
 N84  NAL  CAC  CAB  123.49  3.000
 N84  H2   CAD  CAE  120.38  3.000
 N84  H2   CAD  CAC  118.90  3.000
 N84  CAE  CAD  CAC  120.72  3.000
 N84  SAG  CAE  CAF  120.45  3.000
 N84  SAG  CAE  CAD  118.79  3.000
 N84  CAF  CAE  CAD  120.76  3.000
 N84  H3   CAF  CAE  121.45  3.000
 N84  H3   CAF  CAA  119.80  3.000
 N84  CAE  CAF  CAA  118.75  3.000
 N84  OAO  CAM  NAN  121.62  3.000
 N84  NAN  CAM  NAL  116.01  3.000
 N84  OAO  CAM  NAL  122.37  3.000
 N84  H5   CAP  H4   106.30  3.000
 N84  H5   CAP  NAN  106.86  3.000
 N84  H4   CAP  NAN  110.61  3.000
 N84  H5   CAP  CAQ  108.91  3.000
 N84  H4   CAP  CAQ  109.80  3.000
 N84  NAN  CAP  CAQ  114.03  3.000
 N84  CAV  CAQ  CAR  117.38  3.000
 N84  CAV  CAQ  CAP  122.11  3.000
 N84  CAR  CAQ  CAP  120.48  3.000
 N84  H6   CAR  CAS  119.78  3.000
 N84  H6   CAR  CAQ  121.06  3.000
 N84  CAS  CAR  CAQ  119.16  3.000
 N84  H7   CAS  NAT  116.57  3.000
 N84  H7   CAS  CAR  119.85  3.000
 N84  NAT  CAS  CAR  123.59  3.000
 N84  H8   CAU  NAT  116.55  3.000
 N84  H8   CAU  CAV  119.72  3.000
 N84  NAT  CAU  CAV  123.73  3.000
 N84  H9   CAV  CAU  119.59  3.000
 N84  H9   CAV  CAQ  121.39  3.000
 N84  CAU  CAV  CAQ  119.02  3.000
 N84  H11  NAJ  H10  110.11  3.000
 N84  H11  NAJ  SAG  112.56  3.000
 N84  H10  NAJ  SAG  111.38  3.000
 N84  H12  NAL  CAM  117.12  3.000
 N84  H12  NAL  CAC  114.74  3.000
 N84  CAM  NAL  CAC  126.37  3.000
 N84  H13  NAN  CAP  118.34  3.000
 N84  H13  NAN  CAM  120.55  3.000
 N84  CAP  NAN  CAM  121.05  3.000
 N84  CAU  NAT  CAS  117.12  3.000
 N84  H14  OAK  CAB  108.35  3.000
 N84  OAI  SAG  OAH  118.15  3.000
 N84  OAH  SAG  NAJ  105.62  3.000
 N84  OAI  SAG  NAJ  112.80  3.000
 N84  OAH  SAG  CAE  109.80  3.000
 N84  OAI  SAG  CAE  107.88  3.000
 N84  NAJ  SAG  CAE  101.28  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
 N84  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 N84  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 N84  CONST_03  CAE  CAD  CAC  CAB     0.00   0.0  0
 N84  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 N84  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 N84  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 N84  CONST_07  NAT  CAS  CAR  CAQ     0.00   0.0  0
 N84  CONST_08  NAT  CAU  CAV  CAQ     0.00   0.0  0
 N84  CONST_09  CAU  CAV  CAQ  CAR     0.00   0.0  0
 N84  CONST_10  CAU  NAT  CAS  CAR     0.00   0.0  0
 N84  CONST_11  CAV  CAQ  CAR  CAS     0.00   0.0  0
 N84  CONST_12  CAV  CAU  NAT  CAS     0.00   0.0  0
 N84  CONST_13  NAL  CAC  CAB  CAA   180.00   0.0  0
 N84  CONST_14  SAG  CAE  CAF  CAA   180.00   0.0  0
 N84  CONST_15  SAG  CAE  CAD  CAC   180.00   0.0  0
 N84  CONST_16  OAK  CAB  CAC  CAD   180.00   0.0  0
 N84  CONST_17  NAL  CAC  CAD  CAE   180.00   0.0  0
 N84  CONST_18  OAK  CAB  CAA  CAF   180.00   0.0  0
 N84  CONST_19  CAS  CAR  CAQ  CAP   180.00   0.0  0
 N84  CONST_20  CAU  CAV  CAQ  CAP   180.00   0.0  0
 N84  CONST_21  H2   CAD  CAC  CAB   180.00   0.0  0
 N84  CONST_22  H3   CAF  CAA  CAB   180.00   0.0  0
 N84  CONST_23  H1   CAA  CAB  CAC   180.00   0.0  0
 N84  CONST_24  H7   CAS  CAR  CAQ   180.00   0.0  0
 N84  CONST_25  H8   CAU  CAV  CAQ   180.00   0.0  0
 N84  CONST_26  H9   CAV  CAQ  CAR   180.00   0.0  0
 N84  CONST_27  H6   CAR  CAQ  CAV   180.00   0.0  0
 N84  CONST_31  OAO  CAM  NAL  CAC     0.00   0.0  0
 N84  CONST_32  NAN  CAM  NAL  CAC   180.00   0.0  0
 N84  CONST_33  OAO  CAM  NAN  CAP     0.00   0.0  0
 N84  CONST_34  NAL  CAM  NAN  CAP   180.00   0.0  0
 N84  CONST_35  H13  NAN  CAM  OAO   180.00   0.0  0
 N84  Var_01    NAJ  SAG  CAE  CAD   -71.88  30.0  2
 N84  Var_02    NAN  CAP  CAQ  CAR  -150.91  30.0  2
 N84  Var_03    CAQ  CAP  NAN  CAM    70.41  30.0  2
 N84  Var_04    H10  NAJ  SAG  CAE   162.61  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
 N84  plan-1  CAA  0.020
 N84  plan-1  CAB  0.020
 N84  plan-1  CAC  0.020
 N84  plan-1  CAD  0.020
 N84  plan-1  CAE  0.020
 N84  plan-1  CAF  0.020
 N84  plan-1  NAL  0.020
 N84  plan-1  OAK  0.020
 N84  plan-1  SAG  0.020
 N84  plan-1  H1   0.020
 N84  plan-1  H2   0.020
 N84  plan-1  H3   0.020
 N84  plan-2  CAP  0.020
 N84  plan-2  CAQ  0.020
 N84  plan-2  CAR  0.020
 N84  plan-2  CAS  0.020
 N84  plan-2  CAU  0.020
 N84  plan-2  CAV  0.020
 N84  plan-2  NAT  0.020
 N84  plan-2  H6   0.020
 N84  plan-2  H7   0.020
 N84  plan-2  H8   0.020
 N84  plan-2  H9   0.020
 N84  plan-3  CAC  0.020
 N84  plan-3  CAM  0.020
 N84  plan-3  CAP  0.020
 N84  plan-3  NAL  0.020
 N84  plan-3  NAN  0.020
 N84  plan-3  OAO  0.020
 N84  plan-3  H12  0.020
 N84  plan-3  H13  0.020

