# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 17:22:07 2021
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)NCCCCO)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
 N7A  N7A  4-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide  ligand  36  19  .  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_N7A
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
 N7A  CAB  C  CR16  0  -0.347  -5.6842   4.4618  14.4123
 N7A  CAA  C  CR16  0  -0.224  -6.1715   3.4222  15.1778
 N7A  CAF  C  CR6   0  -0.237  -5.2867   2.4993  15.7176
 N7A  SAG  S  S     0   1.358  -5.8759   1.1870  16.7297
 N7A  OAH  O  OS    0  -0.657  -7.3026   1.3945  16.9479
 N7A  OAI  O  OS    0  -0.672  -5.0204   1.0391  17.8995
 N7A  NAJ  N  NC2   0  -0.887  -5.5553  -0.1285  15.7807
 N7A  CAE  C  CR16  0  -0.203  -3.9224   2.6228  15.4860
 N7A  CAD  C  CR16  0  -0.310  -3.4306   3.6607  14.7186
 N7A  CAC  C  CR6   0   0.403  -4.3114   4.6045  14.1708
 N7A  NAK  N  NH1   0  -0.786  -3.9280   5.6698  13.3803
 N7A  CAL  C  C     0   0.742  -2.6534   6.1499  13.1414
 N7A  OAQ  O  O     0  -0.514  -1.6550   5.6706  13.6574
 N7A  NAM  N  NH1   0  -0.671  -2.6356   7.1928  12.2860
 N7A  CAN  C  CH2   0  -0.297  -1.4479   7.9499  11.9556
 N7A  CAO  C  CH2   0  -0.448  -1.5853   9.4247  12.3168
 N7A  CAP  C  CH2   0  -0.460  -1.8143   9.6964  13.8014
 N7A  CAR  C  CH2   0  -0.168  -0.7113   9.2034  14.7178
 N7A  OAS  O  OH1   0  -0.676   0.5063   9.8231  14.3566
 N7A  H1   H  HCR6  0   0.281  -6.3803   5.1812  13.9982
 N7A  H2   H  HCR6  0   0.283  -7.2361   3.3436  15.3495
 N7A  H3   H  HNC2  0   0.417  -5.5694  -0.9884  16.3214
 N7A  H4   H  HNC2  0   0.413  -6.1846  -0.2026  14.9881
 N7A  H5   H  HCR6  0   0.283  -3.2247   1.9043  15.8964
 N7A  H6   H  HCR6  0   0.291  -2.3695   3.7294  14.5494
 N7A  H7   H  HNH1  0   0.413  -4.6930   6.2076  13.0022
 N7A  H8   H  HNH1  0   0.397  -3.4994   7.5068  11.8716
 N7A  H9   H  HCH2  0   0.250  -1.2460   7.8573  10.8853
 N7A  H10  H  HCH2  0   0.252  -0.6021   7.5008  12.4720
 N7A  H11  H  HCH2  0   0.234  -0.6870   9.9403  11.9704
 N7A  H12  H  HCH2  0   0.232  -2.4156   9.8535  11.7475
 N7A  H13  H  HCH2  0   0.233  -1.9518  10.7716  13.9481
 N7A  H14  H  HCH2  0   0.225  -2.7479   9.2287  14.1251
 N7A  H15  H  HCH2  0   0.203  -0.9844   9.4361  15.7552
 N7A  H16  H  HCH2  0   0.195  -0.6349   8.1107  14.6539
 N7A  H17  H  HOH1  0   0.452   1.2025   9.4602  14.9109

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
 N7A  CAN  CAO  single    1.525  0.020  1.525
 N7A  CAN  NAM  single    1.447  0.020  1.447
 N7A  CAO  CAP  single    1.526  0.020  1.526
 N7A  NAM  CAL  single    1.349  0.020  1.349
 N7A  CAL  NAK  single    1.383  0.020  1.383
 N7A  CAL  OAQ  double    1.222  0.020  1.222
 N7A  NAK  CAC  single    1.381  0.020  1.381
 N7A  CAP  CAR  single    1.516  0.020  1.516
 N7A  CAC  CAB  aromatic  1.401  0.020  1.401
 N7A  CAC  CAD  aromatic  1.402  0.020  1.402
 N7A  CAR  OAS  single    1.413  0.020  1.413
 N7A  CAB  CAA  aromatic  1.380  0.020  1.380
 N7A  CAD  CAE  aromatic  1.381  0.020  1.381
 N7A  CAA  CAF  aromatic  1.388  0.020  1.388
 N7A  CAE  CAF  aromatic  1.389  0.020  1.389
 N7A  CAF  SAG  single    1.759  0.020  1.759
 N7A  NAJ  SAG  single    1.653  0.020  1.653
 N7A  OAH  SAG  double    1.458  0.020  1.458
 N7A  SAG  OAI  double    1.457  0.020  1.457
 N7A  CAB  H1   single    0.930  0.020  1.080
 N7A  CAA  H2   single    0.930  0.020  1.080
 N7A  NAJ  H3   single    0.890  0.020  1.040
 N7A  NAJ  H4   single    0.890  0.020  1.040
 N7A  CAE  H5   single    0.930  0.020  1.080
 N7A  CAD  H6   single    0.930  0.020  1.080
 N7A  NAK  H7   single    0.860  0.020  1.020
 N7A  NAM  H8   single    0.860  0.020  1.020
 N7A  CAN  H9   single    0.970  0.020  1.090
 N7A  CAN  H10  single    0.970  0.020  1.090
 N7A  CAO  H11  single    0.970  0.020  1.090
 N7A  CAO  H12  single    0.970  0.020  1.090
 N7A  CAP  H13  single    0.970  0.020  1.090
 N7A  CAP  H14  single    0.970  0.020  1.090
 N7A  CAR  H15  single    0.970  0.020  1.090
 N7A  CAR  H16  single    0.970  0.020  1.090
 N7A  OAS  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
 N7A  H1   CAB  CAC  119.74  3.000
 N7A  H1   CAB  CAA  119.04  3.000
 N7A  CAC  CAB  CAA  121.22  3.000
 N7A  H2   CAA  CAF  121.18  3.000
 N7A  H2   CAA  CAB  119.38  3.000
 N7A  CAF  CAA  CAB  119.44  3.000
 N7A  CAE  CAF  SAG  119.42  3.000
 N7A  SAG  CAF  CAA  120.42  3.000
 N7A  CAE  CAF  CAA  120.15  3.000
 N7A  NAJ  SAG  OAI  105.44  3.000
 N7A  OAI  SAG  OAH  117.96  3.000
 N7A  NAJ  SAG  OAH  112.88  3.000
 N7A  OAI  SAG  CAF  109.94  3.000
 N7A  OAH  SAG  CAF  107.92  3.000
 N7A  NAJ  SAG  CAF  101.44  3.000
 N7A  H4   NAJ  H3   110.20  3.000
 N7A  H4   NAJ  SAG  112.72  3.000
 N7A  H3   NAJ  SAG  111.42  3.000
 N7A  H5   CAE  CAD  118.68  3.000
 N7A  H5   CAE  CAF  120.72  3.000
 N7A  CAD  CAE  CAF  120.60  3.000
 N7A  H6   CAD  CAC  120.97  3.000
 N7A  H6   CAD  CAE  119.09  3.000
 N7A  CAC  CAD  CAE  119.94  3.000
 N7A  NAK  CAC  CAD  124.64  3.000
 N7A  CAD  CAC  CAB  118.65  3.000
 N7A  NAK  CAC  CAB  116.70  3.000
 N7A  H7   NAK  CAL  116.70  3.000
 N7A  H7   NAK  CAC  114.54  3.000
 N7A  CAL  NAK  CAC  128.51  3.000
 N7A  NAM  CAL  OAQ  124.08  3.000
 N7A  OAQ  CAL  NAK  122.96  3.000
 N7A  NAM  CAL  NAK  112.96  3.000
 N7A  H8   NAM  CAN  116.51  3.000
 N7A  H8   NAM  CAL  119.35  3.000
 N7A  CAN  NAM  CAL  124.08  3.000
 N7A  H10  CAN  H9   106.63  3.000
 N7A  H10  CAN  CAO  110.91  3.000
 N7A  H9   CAN  CAO  109.30  3.000
 N7A  H10  CAN  NAM  108.29  3.000
 N7A  H9   CAN  NAM  109.33  3.000
 N7A  CAO  CAN  NAM  112.22  3.000
 N7A  H12  CAO  H11  105.91  3.000
 N7A  H12  CAO  CAP  108.81  3.000
 N7A  H11  CAO  CAP  110.36  3.000
 N7A  H12  CAO  CAN  108.91  3.000
 N7A  H11  CAO  CAN  107.90  3.000
 N7A  CAP  CAO  CAN  114.59  3.000
 N7A  H14  CAP  H13  105.87  3.000
 N7A  H14  CAP  CAR  107.65  3.000
 N7A  H13  CAP  CAR  109.26  3.000
 N7A  H14  CAP  CAO  109.87  3.000
 N7A  H13  CAP  CAO  108.92  3.000
 N7A  CAR  CAP  CAO  114.88  3.000
 N7A  H16  CAR  H15  106.47  3.000
 N7A  H16  CAR  OAS  111.21  3.000
 N7A  H15  CAR  OAS  111.28  3.000
 N7A  H16  CAR  CAP  109.83  3.000
 N7A  H15  CAR  CAP  108.74  3.000
 N7A  OAS  CAR  CAP  109.25  3.000
 N7A  H17  OAS  CAR  108.13  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
 N7A  CONST_01  CAE  CAD  CAC  CAB     0.00   0.0  0
 N7A  CONST_02  CAE  CAF  CAA  CAB     0.00   0.0  0
 N7A  CONST_03  CAD  CAC  CAB  CAA     0.00   0.0  0
 N7A  CONST_04  CAD  CAE  CAF  CAA     0.00   0.0  0
 N7A  CONST_05  CAC  CAB  CAA  CAF     0.00   0.0  0
 N7A  CONST_06  CAC  CAD  CAE  CAF     0.00   0.0  0
 N7A  CONST_07  SAG  CAF  CAA  CAB   180.00   0.0  0
 N7A  CONST_08  NAK  CAC  CAB  CAA   180.00   0.0  0
 N7A  CONST_09  CAD  CAE  CAF  SAG   180.00   0.0  0
 N7A  CONST_10  NAK  CAC  CAD  CAE   180.00   0.0  0
 N7A  CONST_11  H6   CAD  CAC  CAB   180.00   0.0  0
 N7A  CONST_12  H5   CAE  CAF  CAA   180.00   0.0  0
 N7A  CONST_13  H1   CAB  CAA  CAF   180.00   0.0  0
 N7A  CONST_14  H2   CAA  CAF  CAE   180.00   0.0  0
 N7A  CONST_15  CAL  NAK  CAC  CAB   180.00   0.0  0
 N7A  CONST_16  CAL  NAK  CAC  CAD     0.00   0.0  0
 N7A  CONST_17  H7   NAK  CAC  CAB     0.00   0.0  0
 N7A  CONST_18  OAQ  CAL  NAK  CAC     0.00   0.0  0
 N7A  CONST_19  NAM  CAL  NAK  CAC   180.00   0.0  0
 N7A  CONST_20  CAN  NAM  CAL  OAQ     0.00   0.0  0
 N7A  CONST_21  CAN  NAM  CAL  NAK   180.00   0.0  0
 N7A  CONST_22  H8   NAM  CAL  OAQ   180.00   0.0  0
 N7A  Var_01    NAJ  SAG  CAF  CAA   112.91  30.0  2
 N7A  Var_02    H3   NAJ  SAG  CAF   162.47  30.0  3
 N7A  Var_03    CAO  CAN  NAM  CAL  -120.10  30.0  1
 N7A  Var_04    CAP  CAO  CAN  NAM    60.89  30.0  3
 N7A  Var_05    CAR  CAP  CAO  CAN    60.04  30.0  3
 N7A  Var_06    OAS  CAR  CAP  CAO    59.20  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
 N7A  plan-1  CAB  0.020
 N7A  plan-1  CAA  0.020
 N7A  plan-1  CAF  0.020
 N7A  plan-1  SAG  0.020
 N7A  plan-1  CAE  0.020
 N7A  plan-1  CAD  0.020
 N7A  plan-1  CAC  0.020
 N7A  plan-1  NAK  0.020
 N7A  plan-1  H1   0.020
 N7A  plan-1  H2   0.020
 N7A  plan-1  H5   0.020
 N7A  plan-1  H6   0.020
 N7A  plan-2  CAC  0.020
 N7A  plan-2  NAK  0.020
 N7A  plan-2  CAL  0.020
 N7A  plan-2  OAQ  0.020
 N7A  plan-2  NAM  0.020
 N7A  plan-2  CAN  0.020
 N7A  plan-2  H7   0.020
 N7A  plan-2  H8   0.020

