# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 19:42:25 2021
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-hydroxy-3-{[(4-hydroxybutyl)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)NCCCCO)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
 N7S  N7S  4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide  ligand  37  20  .  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_N7S
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
 N7S  CAA  C  CR16  0  -0.347  -26.1028   4.8131  15.5621
 N7S  CAB  C  CR6   0   0.339  -24.9845   4.8342  14.7279
 N7S  CAC  C  CR6   0   0.278  -24.1882   3.6712  14.6275
 N7S  CAD  C  CR16  0  -0.302  -24.5410   2.5480  15.3595
 N7S  CAE  C  CR6   0  -0.230  -25.6480   2.5634  16.1957
 N7S  CAF  C  CR16  0  -0.240  -26.4368   3.6977  16.3053
 N7S  CAM  C  C     0   0.762  -22.7668   4.0959  12.6413
 N7S  CAO  C  CH2   0  -0.290  -21.1691   4.1401  10.7668
 N7S  CAP  C  CH2   0  -0.461  -19.7630   4.7226  10.8386
 N7S  CAQ  C  CH2   0  -0.466  -19.6050   5.9598  11.7257
 N7S  CAS  C  CH2   0  -0.138  -19.3177   5.6450  13.1838
 N7S  NAJ  N  NC2   0  -0.886  -26.5687   0.0961  15.9672
 N7S  NAL  N  NH1   0  -0.767  -22.9850   3.6097  13.8990
 N7S  NAN  N  NH1   0  -0.661  -21.6564   3.6506  12.0397
 N7S  OAH  O  OS    0  -0.670  -24.7936   0.5276  17.6431
 N7S  OAI  O  OS    0  -0.654  -27.0525   1.4854  18.1077
 N7S  OAK  O  OH1   0  -0.650  -24.7055   5.9661  14.0871
 N7S  OAR  O  O     0  -0.563  -23.5394   4.9105  12.1164
 N7S  OAT  O  OH1   0  -0.676  -19.0895   6.8593  13.8688
 N7S  SAG  S  S     0   1.359  -26.0229   1.1260  17.1405
 N7S  H1   H  HCR6  0   0.277  -26.7053   5.7094  15.6340
 N7S  H2   H  HCR6  0   0.296  -23.9276   1.6584  15.2809
 N7S  H3   H  HCR6  0   0.282  -27.3015   3.7218  16.9529
 N7S  H4   H  HCH2  0   0.255  -21.8629   4.8973  10.4069
 N7S  H5   H  HCH2  0   0.253  -21.1839   3.3221  10.0430
 N7S  H6   H  HCH2  0   0.230  -19.0546   3.9449  11.1435
 N7S  H7   H  HCH2  0   0.248  -19.4902   4.9816   9.8131
 N7S  H8   H  HCH2  0   0.234  -18.7732   6.5577  11.3437
 N7S  H9   H  HCH2  0   0.225  -20.4977   6.5889  11.6509
 N7S  H10  H  HCH2  0   0.186  -20.1519   5.0936  13.6316
 N7S  H11  H  HCH2  0   0.188  -18.4407   4.9850  13.2367
 N7S  H12  H  HNC2  0   0.417  -26.6024  -0.8624  16.3035
 N7S  H13  H  HNC2  0   0.414  -27.4758   0.3670  15.6008
 N7S  H14  H  HNH1  0   0.417  -22.3231   2.9324  14.2476
 N7S  H15  H  HNH1  0   0.406  -21.1167   2.9226  12.4825
 N7S  H16  H  HOH1  0   0.483  -24.2203   5.7379  13.2446
 N7S  H17  H  HOH1  0   0.452  -18.9149   6.6533  14.7913

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
 N7S  CAP  CAO  single    1.524  0.020  1.524
 N7S  CAP  CAQ  single    1.531  0.020  1.531
 N7S  CAO  NAN  single    1.448  0.020  1.448
 N7S  CAQ  CAS  single    1.519  0.020  1.519
 N7S  OAT  CAS  single    1.413  0.020  1.413
 N7S  OAR  CAM  double    1.239  0.020  1.239
 N7S  NAN  CAM  single    1.339  0.020  1.339
 N7S  CAM  NAL  single    1.366  0.020  1.366
 N7S  OAK  CAB  single    1.330  0.020  1.330
 N7S  NAL  CAC  single    1.408  0.020  1.408
 N7S  CAB  CAC  aromatic  1.413  0.020  1.413
 N7S  CAB  CAA  aromatic  1.395  0.020  1.395
 N7S  CAC  CAD  aromatic  1.386  0.020  1.386
 N7S  CAA  CAF  aromatic  1.381  0.020  1.381
 N7S  CAD  CAE  aromatic  1.387  0.020  1.387
 N7S  CAF  CAE  aromatic  1.386  0.020  1.386
 N7S  CAE  SAG  single    1.761  0.020  1.761
 N7S  NAJ  SAG  single    1.654  0.020  1.654
 N7S  OAI  SAG  double    1.458  0.020  1.458
 N7S  SAG  OAH  double    1.457  0.020  1.457
 N7S  CAA  H1   single    0.930  0.020  1.080
 N7S  CAD  H2   single    0.930  0.020  1.080
 N7S  CAF  H3   single    0.930  0.020  1.080
 N7S  CAO  H4   single    0.970  0.020  1.090
 N7S  CAO  H5   single    0.970  0.020  1.090
 N7S  CAP  H6   single    0.970  0.020  1.090
 N7S  CAP  H7   single    0.970  0.020  1.090
 N7S  CAQ  H8   single    0.970  0.020  1.090
 N7S  CAQ  H9   single    0.970  0.020  1.090
 N7S  CAS  H10  single    0.970  0.020  1.090
 N7S  CAS  H11  single    0.970  0.020  1.090
 N7S  NAJ  H12  single    0.890  0.020  1.040
 N7S  NAJ  H13  single    0.890  0.020  1.040
 N7S  NAL  H14  single    0.860  0.020  1.020
 N7S  NAN  H15  single    0.860  0.020  1.020
 N7S  OAK  H16  single    0.850  0.020  0.980
 N7S  OAT  H17  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
 N7S  H1   CAA  CAF  119.89  3.000
 N7S  H1   CAA  CAB  118.25  3.000
 N7S  CAF  CAA  CAB  121.85  3.000
 N7S  OAK  CAB  CAC  123.22  3.000
 N7S  CAC  CAB  CAA  118.80  3.000
 N7S  OAK  CAB  CAA  117.97  3.000
 N7S  NAL  CAC  CAD  117.08  3.000
 N7S  CAD  CAC  CAB  119.07  3.000
 N7S  NAL  CAC  CAB  123.67  3.000
 N7S  H2   CAD  CAE  120.30  3.000
 N7S  H2   CAD  CAC  118.88  3.000
 N7S  CAE  CAD  CAC  120.82  3.000
 N7S  SAG  CAE  CAF  120.30  3.000
 N7S  SAG  CAE  CAD  118.97  3.000
 N7S  CAF  CAE  CAD  120.72  3.000
 N7S  H3   CAF  CAE  121.41  3.000
 N7S  H3   CAF  CAA  119.86  3.000
 N7S  CAE  CAF  CAA  118.73  3.000
 N7S  OAR  CAM  NAN  123.04  3.000
 N7S  NAN  CAM  NAL  115.32  3.000
 N7S  OAR  CAM  NAL  121.62  3.000
 N7S  H5   CAO  H4   107.05  3.000
 N7S  H5   CAO  NAN  108.95  3.000
 N7S  H4   CAO  NAN  108.14  3.000
 N7S  H5   CAO  CAP  109.27  3.000
 N7S  H4   CAO  CAP  109.75  3.000
 N7S  NAN  CAO  CAP  113.47  3.000
 N7S  H7   CAP  H6   105.56  3.000
 N7S  H7   CAP  CAQ  109.07  3.000
 N7S  H6   CAP  CAQ  110.23  3.000
 N7S  H7   CAP  CAO  106.07  3.000
 N7S  H6   CAP  CAO  109.79  3.000
 N7S  CAQ  CAP  CAO  115.57  3.000
 N7S  H9   CAQ  H8   106.40  3.000
 N7S  H9   CAQ  CAS  109.81  3.000
 N7S  H8   CAQ  CAS  107.75  3.000
 N7S  H9   CAQ  CAP  109.92  3.000
 N7S  H8   CAQ  CAP  108.55  3.000
 N7S  CAS  CAQ  CAP  114.10  3.000
 N7S  H11  CAS  H10  106.60  3.000
 N7S  H11  CAS  OAT  111.35  3.000
 N7S  H10  CAS  OAT  110.94  3.000
 N7S  H11  CAS  CAQ  108.75  3.000
 N7S  H10  CAS  CAQ  110.65  3.000
 N7S  OAT  CAS  CAQ  108.53  3.000
 N7S  H13  NAJ  H12  109.97  3.000
 N7S  H13  NAJ  SAG  112.63  3.000
 N7S  H12  NAJ  SAG  111.31  3.000
 N7S  H14  NAL  CAM  116.89  3.000
 N7S  H14  NAL  CAC  114.28  3.000
 N7S  CAM  NAL  CAC  126.68  3.000
 N7S  H15  NAN  CAO  116.73  3.000
 N7S  H15  NAN  CAM  119.11  3.000
 N7S  CAO  NAN  CAM  124.16  3.000
 N7S  H16  OAK  CAB  108.29  3.000
 N7S  H17  OAT  CAS  108.09  3.000
 N7S  OAI  SAG  OAH  117.93  3.000
 N7S  OAH  SAG  NAJ  105.51  3.000
 N7S  OAI  SAG  NAJ  113.03  3.000
 N7S  OAH  SAG  CAE  109.93  3.000
 N7S  OAI  SAG  CAE  107.77  3.000
 N7S  NAJ  SAG  CAE  101.42  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
 N7S  CONST_01  CAD  CAC  CAB  CAA    0.00   0.0  0
 N7S  CONST_02  CAD  CAE  CAF  CAA    0.00   0.0  0
 N7S  CONST_03  CAE  CAD  CAC  CAB    0.00   0.0  0
 N7S  CONST_04  CAE  CAF  CAA  CAB    0.00   0.0  0
 N7S  CONST_05  CAF  CAA  CAB  CAC    0.00   0.0  0
 N7S  CONST_06  CAF  CAE  CAD  CAC    0.00   0.0  0
 N7S  CONST_07  NAL  CAC  CAB  CAA  180.00   0.0  0
 N7S  CONST_08  SAG  CAE  CAF  CAA  180.00   0.0  0
 N7S  CONST_09  SAG  CAE  CAD  CAC  180.00   0.0  0
 N7S  CONST_10  OAK  CAB  CAC  CAD  180.00   0.0  0
 N7S  CONST_11  NAL  CAC  CAD  CAE  180.00   0.0  0
 N7S  CONST_12  OAK  CAB  CAA  CAF  180.00   0.0  0
 N7S  CONST_13  H2   CAD  CAC  CAB  180.00   0.0  0
 N7S  CONST_14  H3   CAF  CAA  CAB  180.00   0.0  0
 N7S  CONST_15  H1   CAA  CAB  CAC  180.00   0.0  0
 N7S  CONST_21  OAR  CAM  NAN  CAO    0.00   0.0  0
 N7S  CONST_22  NAL  CAM  NAN  CAO  180.00   0.0  0
 N7S  CONST_23  H15  NAN  CAM  OAR  180.00   0.0  0
 N7S  Var_01    NAJ  SAG  CAE  CAD  -71.86  30.0  2
 N7S  Var_02    H12  NAJ  SAG  CAE  165.15  30.0  3
 N7S  Var_03    CAP  CAO  NAN  CAM  121.20  30.0  2
 N7S  Var_04    CAS  CAQ  CAP  CAO   87.51  30.0  3
 N7S  Var_05    OAT  CAS  CAQ  CAP  175.41  30.0  3
 N7S  Var_06    NAN  CAO  CAP  CAQ  -63.17  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
 N7S  plan-1  CAA  0.020
 N7S  plan-1  CAB  0.020
 N7S  plan-1  CAC  0.020
 N7S  plan-1  CAD  0.020
 N7S  plan-1  CAE  0.020
 N7S  plan-1  CAF  0.020
 N7S  plan-1  NAL  0.020
 N7S  plan-1  OAK  0.020
 N7S  plan-1  SAG  0.020
 N7S  plan-1  H1   0.020
 N7S  plan-1  H2   0.020
 N7S  plan-1  H3   0.020
 N7S  plan-2  CAC  0.020
 N7S  plan-2  CAM  0.020
 N7S  plan-2  CAO  0.020
 N7S  plan-2  NAL  0.020
 N7S  plan-2  NAN  0.020
 N7S  plan-2  OAR  0.020
 N7S  plan-2  H14  0.020
 N7S  plan-2  H15  0.020

