# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 19:44:46 2021
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]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)NCCc2ccccn2)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
 N8A  N8A  4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide  ligand  39  23  .  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_N8A
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
 N8A  CAS  C  CR16  0  -0.343  -1.4779   8.0717  13.2796
 N8A  CAT  C  CR16  0  -0.150  -1.0528   8.8048  14.3760
 N8A  CAU  C  CR16  0  -0.330   0.2974   9.0938  14.5011
 N8A  CAV  C  CR16  0  -0.081   1.1567   8.6297  13.5162
 N8A  NAW  N  N     0  -0.420   0.7556   7.9268  12.4643
 N8A  CAR  C  CR6   0   0.261  -0.5413   7.6503  12.3394
 N8A  CAQ  C  CH2   0  -0.522  -0.9501   6.8129  11.1642
 N8A  CAP  C  CH2   0  -0.295  -0.6116   5.3346  11.3789
 N8A  NAN  N  NH1   0  -0.665  -1.1457   4.7919  12.6108
 N8A  CAM  C  C     0   0.769  -2.4582   4.6048  12.8042
 N8A  OAO  O  O     0  -0.566  -3.2871   4.7388  11.8919
 N8A  NAL  N  NH1   0  -0.763  -2.8317   4.2706  14.0714
 N8A  CAC  C  CR6   0   0.281  -4.1156   3.8715  14.4826
 N8A  CAD  C  CR16  0  -0.299  -4.1980   2.8520  15.4181
 N8A  CAB  C  CR6   0   0.337  -5.2981   4.5245  14.0705
 N8A  OAK  O  OH1   0  -0.651  -5.3041   5.5319  13.1984
 N8A  CAA  C  CR16  0  -0.345  -6.5149   4.1256  14.6223
 N8A  CAF  C  CR16  0  -0.240  -6.5888   3.1256  15.5732
 N8A  CAE  C  CR6   0  -0.229  -5.4213   2.4885  15.9627
 N8A  SAG  S  S     0   1.358  -5.4649   1.2199  17.1839
 N8A  OAH  O  OS    0  -0.654  -6.8080   1.1915  17.7495
 N8A  OAI  O  OS    0  -0.669  -4.3402   1.3724  18.0965
 N8A  NAJ  N  NC2   0  -0.886  -5.1196  -0.1182  16.2755
 N8A  H1   H  HCR6  0   0.257  -2.5247   7.8276  13.1489
 N8A  H2   H  HCR6  0   0.273  -1.7630   9.1438  15.1188
 N8A  H3   H  HCR6  0   0.268   0.6796   9.6620  15.3378
 N8A  H4   H  HCR6  0   0.261   2.2195   8.8373  13.5798
 N8A  H5   H  HCH2  0   0.263  -0.4258   7.1496  10.2676
 N8A  H6   H  HCH2  0   0.256  -2.0179   6.9247  10.9754
 N8A  H7   H  HCH2  0   0.263  -0.9620   4.7497  10.5280
 N8A  H8   H  HCH2  0   0.264   0.4687   5.2101  11.4298
 N8A  H9   H  HNH1  0   0.410  -0.5164   4.7052  13.3918
 N8A  H10  H  HNH1  0   0.419  -2.0972   4.1004  14.7425
 N8A  H11  H  HCR6  0   0.297  -3.2880   2.3524  15.7280
 N8A  H12  H  HOH1  0   0.482  -4.5656   5.3824  12.5462
 N8A  H13  H  HCR6  0   0.278  -7.4154   4.6356  14.3050
 N8A  H14  H  HCR6  0   0.282  -7.5468   2.8518  15.9916
 N8A  H15  H  HNC2  0   0.417  -4.8615  -0.9046  16.8652
 N8A  H16  H  HNC2  0   0.414  -5.8855  -0.3818  15.6635

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
 N8A  CAQ  CAP  single    1.532  0.020  1.532
 N8A  CAQ  CAR  single    1.500  0.020  1.500
 N8A  CAP  NAN  single    1.448  0.020  1.448
 N8A  OAO  CAM  double    1.240  0.020  1.240
 N8A  CAR  NAW  aromatic  1.332  0.020  1.332
 N8A  CAR  CAS  aromatic  1.392  0.020  1.392
 N8A  NAW  CAV  aromatic  1.327  0.020  1.327
 N8A  NAN  CAM  single    1.340  0.020  1.340
 N8A  CAM  NAL  single    1.363  0.020  1.363
 N8A  CAS  CAT  aromatic  1.386  0.020  1.386
 N8A  CAV  CAU  aromatic  1.387  0.020  1.387
 N8A  OAK  CAB  single    1.333  0.020  1.333
 N8A  CAT  CAU  aromatic  1.386  0.020  1.386
 N8A  NAL  CAC  single    1.406  0.020  1.406
 N8A  CAB  CAC  aromatic  1.412  0.020  1.412
 N8A  CAB  CAA  aromatic  1.394  0.020  1.394
 N8A  CAC  CAD  aromatic  1.386  0.020  1.386
 N8A  CAA  CAF  aromatic  1.382  0.020  1.382
 N8A  CAD  CAE  aromatic  1.387  0.020  1.387
 N8A  CAF  CAE  aromatic  1.386  0.020  1.386
 N8A  NAJ  SAG  single    1.654  0.020  1.654
 N8A  CAE  SAG  single    1.761  0.020  1.761
 N8A  OAH  SAG  double    1.458  0.020  1.458
 N8A  SAG  OAI  double    1.456  0.020  1.456
 N8A  CAS  H1   single    0.930  0.020  1.080
 N8A  CAT  H2   single    0.930  0.020  1.080
 N8A  CAU  H3   single    0.930  0.020  1.080
 N8A  CAV  H4   single    0.930  0.020  1.080
 N8A  CAQ  H5   single    0.970  0.020  1.090
 N8A  CAQ  H6   single    0.970  0.020  1.090
 N8A  CAP  H7   single    0.970  0.020  1.090
 N8A  CAP  H8   single    0.970  0.020  1.090
 N8A  NAN  H9   single    0.860  0.020  1.020
 N8A  NAL  H10  single    0.860  0.020  1.020
 N8A  CAD  H11  single    0.930  0.020  1.080
 N8A  OAK  H12  single    0.850  0.020  0.980
 N8A  CAA  H13  single    0.930  0.020  1.080
 N8A  CAF  H14  single    0.930  0.020  1.080
 N8A  NAJ  H15  single    0.890  0.020  1.040
 N8A  NAJ  H16  single    0.890  0.020  1.040

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
 N8A  H1   CAS  CAR  120.04  3.000
 N8A  H1   CAS  CAT  120.75  3.000
 N8A  CAR  CAS  CAT  119.21  3.000
 N8A  H2   CAT  CAU  120.79  3.000
 N8A  H2   CAT  CAS  120.49  3.000
 N8A  CAU  CAT  CAS  118.72  3.000
 N8A  H3   CAU  CAV  120.42  3.000
 N8A  H3   CAU  CAT  121.58  3.000
 N8A  CAV  CAU  CAT  118.00  3.000
 N8A  H4   CAV  NAW  116.35  3.000
 N8A  H4   CAV  CAU  120.09  3.000
 N8A  NAW  CAV  CAU  123.56  3.000
 N8A  CAR  NAW  CAV  118.59  3.000
 N8A  CAQ  CAR  NAW  117.05  3.000
 N8A  NAW  CAR  CAS  121.93  3.000
 N8A  CAQ  CAR  CAS  120.98  3.000
 N8A  H6   CAQ  H5   107.25  3.000
 N8A  H6   CAQ  CAP  109.86  3.000
 N8A  H5   CAQ  CAP  107.86  3.000
 N8A  H6   CAQ  CAR  110.20  3.000
 N8A  H5   CAQ  CAR  109.90  3.000
 N8A  CAP  CAQ  CAR  111.64  3.000
 N8A  H8   CAP  H7   107.10  3.000
 N8A  H8   CAP  NAN  106.46  3.000
 N8A  H7   CAP  NAN  110.14  3.000
 N8A  H8   CAP  CAQ  109.65  3.000
 N8A  H7   CAP  CAQ  109.71  3.000
 N8A  NAN  CAP  CAQ  113.54  3.000
 N8A  H9   NAN  CAM  119.23  3.000
 N8A  H9   NAN  CAP  117.49  3.000
 N8A  CAM  NAN  CAP  122.44  3.000
 N8A  NAL  CAM  OAO  121.84  3.000
 N8A  NAL  CAM  NAN  115.91  3.000
 N8A  OAO  CAM  NAN  122.25  3.000
 N8A  H10  NAL  CAC  114.97  3.000
 N8A  H10  NAL  CAM  117.40  3.000
 N8A  CAC  NAL  CAM  126.29  3.000
 N8A  CAB  CAC  CAD  119.16  3.000
 N8A  CAD  CAC  NAL  117.41  3.000
 N8A  CAB  CAC  NAL  123.23  3.000
 N8A  H11  CAD  CAE  120.50  3.000
 N8A  H11  CAD  CAC  118.84  3.000
 N8A  CAE  CAD  CAC  120.66  3.000
 N8A  CAA  CAB  OAK  118.13  3.000
 N8A  CAA  CAB  CAC  118.87  3.000
 N8A  OAK  CAB  CAC  122.98  3.000
 N8A  H12  OAK  CAB  108.15  3.000
 N8A  H13  CAA  CAF  119.88  3.000
 N8A  H13  CAA  CAB  118.37  3.000
 N8A  CAF  CAA  CAB  121.74  3.000
 N8A  H14  CAF  CAE  121.43  3.000
 N8A  H14  CAF  CAA  119.81  3.000
 N8A  CAE  CAF  CAA  118.75  3.000
 N8A  SAG  CAE  CAF  120.34  3.000
 N8A  SAG  CAE  CAD  118.86  3.000
 N8A  CAF  CAE  CAD  120.80  3.000
 N8A  NAJ  SAG  OAI  105.52  3.000
 N8A  OAI  SAG  OAH  118.06  3.000
 N8A  NAJ  SAG  OAH  112.94  3.000
 N8A  OAI  SAG  CAE  109.87  3.000
 N8A  OAH  SAG  CAE  107.82  3.000
 N8A  NAJ  SAG  CAE  101.35  3.000
 N8A  H16  NAJ  H15  109.91  3.000
 N8A  H16  NAJ  SAG  112.56  3.000
 N8A  H15  NAJ  SAG  111.13  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
 N8A  CONST_01  CAV  NAW  CAR  CAS     0.00   0.0  0
 N8A  CONST_02  CAV  CAU  CAT  CAS     0.00   0.0  0
 N8A  CONST_03  NAW  CAR  CAS  CAT     0.00   0.0  0
 N8A  CONST_04  NAW  CAV  CAU  CAT     0.00   0.0  0
 N8A  CONST_05  CAR  NAW  CAV  CAU     0.00   0.0  0
 N8A  CONST_06  CAR  CAS  CAT  CAU     0.00   0.0  0
 N8A  CONST_07  CAF  CAA  CAB  CAC     0.00   0.0  0
 N8A  CONST_08  CAF  CAE  CAD  CAC     0.00   0.0  0
 N8A  CONST_09  CAA  CAB  CAC  CAD     0.00   0.0  0
 N8A  CONST_10  CAA  CAF  CAE  CAD     0.00   0.0  0
 N8A  CONST_11  CAE  CAD  CAC  CAB     0.00   0.0  0
 N8A  CONST_12  CAE  CAF  CAA  CAB     0.00   0.0  0
 N8A  CONST_13  CAQ  CAR  CAS  CAT   180.00   0.0  0
 N8A  CONST_14  CAQ  CAR  NAW  CAV   180.00   0.0  0
 N8A  CONST_15  CAA  CAB  CAC  NAL   180.00   0.0  0
 N8A  CONST_16  CAE  CAD  CAC  NAL   180.00   0.0  0
 N8A  CONST_17  SAG  CAE  CAD  CAC   180.00   0.0  0
 N8A  CONST_18  OAK  CAB  CAC  CAD   180.00   0.0  0
 N8A  CONST_19  CAF  CAA  CAB  OAK   180.00   0.0  0
 N8A  CONST_20  SAG  CAE  CAF  CAA   180.00   0.0  0
 N8A  CONST_21  H3   CAU  CAT  CAS   180.00   0.0  0
 N8A  CONST_22  H4   CAV  CAU  CAT   180.00   0.0  0
 N8A  CONST_23  H1   CAS  CAT  CAU   180.00   0.0  0
 N8A  CONST_24  H2   CAT  CAU  CAV   180.00   0.0  0
 N8A  CONST_25  H13  CAA  CAB  CAC   180.00   0.0  0
 N8A  CONST_26  H14  CAF  CAE  CAD   180.00   0.0  0
 N8A  CONST_27  H11  CAD  CAC  CAB   180.00   0.0  0
 N8A  CONST_31  CAC  NAL  CAM  OAO     0.00   0.0  0
 N8A  CONST_32  CAC  NAL  CAM  NAN   180.00   0.0  0
 N8A  CONST_33  OAO  CAM  NAN  CAP     0.00   0.0  0
 N8A  CONST_34  NAL  CAM  NAN  CAP   180.00   0.0  0
 N8A  CONST_35  H9   NAN  CAM  OAO   180.00   0.0  0
 N8A  Var_01    CAP  CAQ  CAR  CAS  -101.30  30.0  1
 N8A  Var_02    NAJ  SAG  CAE  CAD   -70.78  30.0  2
 N8A  Var_03    NAN  CAP  CAQ  CAR    53.73  30.0  3
 N8A  Var_04    H15  NAJ  SAG  CAE   164.76  30.0  3
 N8A  Var_05    CAM  NAN  CAP  CAQ    69.13  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
 N8A  plan-1  CAS  0.020
 N8A  plan-1  CAT  0.020
 N8A  plan-1  CAU  0.020
 N8A  plan-1  CAV  0.020
 N8A  plan-1  NAW  0.020
 N8A  plan-1  CAR  0.020
 N8A  plan-1  CAQ  0.020
 N8A  plan-1  H1   0.020
 N8A  plan-1  H2   0.020
 N8A  plan-1  H3   0.020
 N8A  plan-1  H4   0.020
 N8A  plan-2  NAL  0.020
 N8A  plan-2  CAC  0.020
 N8A  plan-2  CAD  0.020
 N8A  plan-2  CAB  0.020
 N8A  plan-2  OAK  0.020
 N8A  plan-2  CAA  0.020
 N8A  plan-2  CAF  0.020
 N8A  plan-2  CAE  0.020
 N8A  plan-2  SAG  0.020
 N8A  plan-2  H11  0.020
 N8A  plan-2  H13  0.020
 N8A  plan-2  H14  0.020
 N8A  plan-3  CAP  0.020
 N8A  plan-3  NAN  0.020
 N8A  plan-3  CAM  0.020
 N8A  plan-3  OAO  0.020
 N8A  plan-3  NAL  0.020
 N8A  plan-3  CAC  0.020
 N8A  plan-3  H9   0.020
 N8A  plan-3  H10  0.020

