# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 18:48:11 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 4-[(4-nitrophenyl)methyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Cc2ccc(cc2)[N+]([O-])=O)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
 9HK  9HK  4-[(4-nitrophenyl)methyl]benzenesulfonamide  ligand  32  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9HK
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
 9HK  CAA  C  CR16   0  -0.298  -2.4667  -0.9768   1.1886
 9HK  CAB  C  CR16   0  -0.248  -3.5443  -0.1099   1.1930
 9HK  CAC  C  CR6    0   0.235  -4.1101   0.2597  -0.0193
 9HK  NAR  N  N      1   0.330  -5.2446   1.1674  -0.0259
 9HK  OAT  O  O      0  -0.380  -5.6572   1.5711   1.0363
 9HK  OAS  O  O     -1  -0.380  -5.7210   1.4760  -1.0933
 9HK  CAD  C  CR16   0  -0.247  -3.6184  -0.2209  -1.2244
 9HK  CAE  C  CR16   0  -0.305  -2.5398  -1.0871  -1.2058
 9HK  CAF  C  CR6    0   0.176  -1.9518  -1.4771  -0.0052
 9HK  CAG  C  CH2    0  -0.634  -0.7563  -2.3939   0.0011
 9HK  CAH  C  CR6    0   0.171   0.5218  -1.5945  -0.0051
 9HK  CAI  C  CR16   0  -0.300   1.1390  -1.2390   1.1924
 9HK  CAJ  C  CR16   0  -0.203   2.2965  -0.4807   1.1979
 9HK  CAK  C  CR6    0  -0.219   2.8387  -0.0690  -0.0127
 9HK  SAN  S  S      0   1.362   4.3241   0.8904  -0.0041
 9HK  OAO  O  OS     0  -0.651   4.4355   1.5489  -1.2983
 9HK  OAP  O  OS     0  -0.667   4.3663   1.7096   1.1987
 9HK  NAQ  N  NC2    0  -0.888   5.4663  -0.2831   0.2124
 9HK  CAL  C  CR16   0  -0.215   2.2389  -0.4033  -1.2176
 9HK  CAM  C  CR16   0  -0.293   1.0828  -1.1680  -1.2046
 9HK  H1   H  HCR6   0   0.270  -2.0262  -1.2699   2.1331
 9HK  H2   H  HCR6   0   0.298  -3.9305   0.2625   2.1304
 9HK  H3   H  HCR6   0   0.298  -4.0623   0.0637  -2.1670
 9HK  H4   H  HCR6   0   0.271  -2.1559  -1.4674  -2.1438
 9HK  H5   H  HCH2   0   0.291  -0.7871  -3.0337   0.8842
 9HK  H6   H  HCH2   0   0.291  -0.7884  -3.0469  -0.8722
 9HK  H7   H  HCR6   0   0.267   0.7141  -1.5607   2.1350
 9HK  H8   H  HCR6   0   0.285   2.7639  -0.2201   2.1380
 9HK  H9   H  HNC2   0   0.416   5.6573  -0.8072  -0.6353
 9HK  H10  H  HNC2   0   0.419   6.3279   0.0974   0.5935
 9HK  H11  H  HCR6   0   0.284   2.6601  -0.0818  -2.1600
 9HK  H12  H  HCR6   0   0.266   0.6169  -1.4345  -2.1452

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
 9HK  CAE  CAD  aromatic  1.383  0.020  1.383
 9HK  CAE  CAF  aromatic  1.393  0.020  1.393
 9HK  CAD  CAC  aromatic  1.387  0.020  1.387
 9HK  CAG  CAF  single    1.507  0.020  1.507
 9HK  CAG  CAH  single    1.508  0.020  1.508
 9HK  OAS  NAR  single    1.209  0.020  1.209
 9HK  CAF  CAA  aromatic  1.393  0.020  1.393
 9HK  CAC  NAR  single    1.453  0.020  1.453
 9HK  CAC  CAB  aromatic  1.388  0.020  1.388
 9HK  CAH  CAI  aromatic  1.393  0.020  1.393
 9HK  CAH  CAM  aromatic  1.391  0.020  1.391
 9HK  NAR  OAT  double    1.209  0.020  1.209
 9HK  CAI  CAJ  aromatic  1.384  0.020  1.384
 9HK  CAM  CAL  aromatic  1.386  0.020  1.386
 9HK  CAA  CAB  aromatic  1.383  0.020  1.383
 9HK  CAJ  CAK  aromatic  1.389  0.020  1.389
 9HK  CAL  CAK  aromatic  1.387  0.020  1.387
 9HK  CAK  SAN  single    1.768  0.020  1.768
 9HK  NAQ  SAN  single    1.652  0.020  1.652
 9HK  OAP  SAN  double    1.456  0.020  1.456
 9HK  SAN  OAO  double    1.456  0.020  1.456
 9HK  CAA  H1   single    0.930  0.020  1.080
 9HK  CAB  H2   single    0.930  0.020  1.080
 9HK  CAD  H3   single    0.930  0.020  1.080
 9HK  CAE  H4   single    0.930  0.020  1.080
 9HK  CAG  H5   single    0.970  0.020  1.090
 9HK  CAG  H6   single    0.970  0.020  1.090
 9HK  CAI  H7   single    0.930  0.020  1.080
 9HK  CAJ  H8   single    0.930  0.020  1.080
 9HK  NAQ  H9   single    0.890  0.020  1.040
 9HK  NAQ  H10  single    0.890  0.020  1.040
 9HK  CAL  H11  single    0.930  0.020  1.080
 9HK  CAM  H12  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
 9HK  H1   CAA  CAF  120.00  3.000
 9HK  H1   CAA  CAB  118.94  3.000
 9HK  CAF  CAA  CAB  121.06  3.000
 9HK  H2   CAB  CAC  121.36  3.000
 9HK  H2   CAB  CAA  119.84  3.000
 9HK  CAC  CAB  CAA  118.80  3.000
 9HK  CAD  CAC  NAR  119.29  3.000
 9HK  NAR  CAC  CAB  119.25  3.000
 9HK  CAD  CAC  CAB  121.46  3.000
 9HK  OAS  NAR  OAT  123.78  3.000
 9HK  OAT  NAR  CAC  118.11  3.000
 9HK  OAS  NAR  CAC  118.11  3.000
 9HK  H3   CAD  CAE  119.81  3.000
 9HK  H3   CAD  CAC  121.41  3.000
 9HK  CAE  CAD  CAC  118.78  3.000
 9HK  H4   CAE  CAF  119.93  3.000
 9HK  H4   CAE  CAD  119.00  3.000
 9HK  CAF  CAE  CAD  121.07  3.000
 9HK  CAG  CAF  CAE  120.60  3.000
 9HK  CAG  CAF  CAA  120.55  3.000
 9HK  CAE  CAF  CAA  118.83  3.000
 9HK  H6   CAG  H5   107.23  3.000
 9HK  H6   CAG  CAH  109.82  3.000
 9HK  H5   CAG  CAH  109.77  3.000
 9HK  H6   CAG  CAF  109.73  3.000
 9HK  H5   CAG  CAF  109.75  3.000
 9HK  CAH  CAG  CAF  110.49  3.000
 9HK  CAM  CAH  CAI  118.97  3.000
 9HK  CAM  CAH  CAG  120.52  3.000
 9HK  CAI  CAH  CAG  120.48  3.000
 9HK  H7   CAI  CAJ  119.18  3.000
 9HK  H7   CAI  CAH  119.91  3.000
 9HK  CAJ  CAI  CAH  120.91  3.000
 9HK  H8   CAJ  CAK  121.16  3.000
 9HK  H8   CAJ  CAI  119.80  3.000
 9HK  CAK  CAJ  CAI  119.04  3.000
 9HK  CAL  CAK  SAN  119.88  3.000
 9HK  SAN  CAK  CAJ  118.98  3.000
 9HK  CAL  CAK  CAJ  121.14  3.000
 9HK  NAQ  SAN  OAP  105.75  3.000
 9HK  OAP  SAN  OAO  118.53  3.000
 9HK  NAQ  SAN  OAO  112.63  3.000
 9HK  OAO  SAN  CAK  107.77  3.000
 9HK  OAP  SAN  CAK  109.49  3.000
 9HK  NAQ  SAN  CAK  101.30  3.000
 9HK  H10  NAQ  H9   110.31  3.000
 9HK  H10  NAQ  SAN  111.68  3.000
 9HK  H9   NAQ  SAN  112.81  3.000
 9HK  H11  CAL  CAM  119.81  3.000
 9HK  H11  CAL  CAK  121.15  3.000
 9HK  CAM  CAL  CAK  119.04  3.000
 9HK  H12  CAM  CAL  119.10  3.000
 9HK  H12  CAM  CAH  120.00  3.000
 9HK  CAL  CAM  CAH  120.89  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
 9HK  CONST_01  CAD  CAE  CAF  CAA    0.00   0.0  0
 9HK  CONST_02  CAD  CAC  CAB  CAA    0.00   0.0  0
 9HK  CONST_03  CAE  CAD  CAC  CAB    0.00   0.0  0
 9HK  CONST_04  CAE  CAF  CAA  CAB    0.00   0.0  0
 9HK  CONST_05  CAF  CAE  CAD  CAC    0.00   0.0  0
 9HK  CONST_06  CAF  CAA  CAB  CAC    0.00   0.0  0
 9HK  CONST_07  CAK  CAJ  CAI  CAH    0.00   0.0  0
 9HK  CONST_08  CAK  CAL  CAM  CAH    0.00   0.0  0
 9HK  CONST_09  CAL  CAM  CAH  CAI    0.00   0.0  0
 9HK  CONST_10  CAL  CAK  CAJ  CAI    0.00   0.0  0
 9HK  CONST_11  CAM  CAH  CAI  CAJ    0.00   0.0  0
 9HK  CONST_12  CAM  CAL  CAK  CAJ    0.00   0.0  0
 9HK  CONST_13  NAR  CAC  CAB  CAA  180.00   0.0  0
 9HK  CONST_14  CAG  CAF  CAA  CAB  180.00   0.0  0
 9HK  CONST_15  CAE  CAD  CAC  NAR  180.00   0.0  0
 9HK  CONST_16  CAG  CAF  CAE  CAD  180.00   0.0  0
 9HK  CONST_17  CAJ  CAI  CAH  CAG  180.00   0.0  0
 9HK  CONST_18  CAL  CAM  CAH  CAG  180.00   0.0  0
 9HK  CONST_19  SAN  CAK  CAJ  CAI  180.00   0.0  0
 9HK  CONST_20  CAM  CAL  CAK  SAN  180.00   0.0  0
 9HK  CONST_21  H4   CAE  CAF  CAA  180.00   0.0  0
 9HK  CONST_22  H3   CAD  CAC  CAB  180.00   0.0  0
 9HK  CONST_23  H1   CAA  CAB  CAC  180.00   0.0  0
 9HK  CONST_24  H2   CAB  CAC  CAD  180.00   0.0  0
 9HK  CONST_25  H8   CAJ  CAI  CAH  180.00   0.0  0
 9HK  CONST_26  H11  CAL  CAM  CAH  180.00   0.0  0
 9HK  CONST_27  H12  CAM  CAH  CAI  180.00   0.0  0
 9HK  CONST_28  H7   CAI  CAJ  CAK  180.00   0.0  0
 9HK  CONST_29  OAS  NAR  CAC  CAB  180.00   0.0  0
 9HK  CONST_30  OAT  NAR  CAC  CAB    0.00   0.0  0
 9HK  CONST_31  CAD  CAC  NAR  OAT  180.00   0.0  0
 9HK  CONST_32  CAD  CAC  NAR  OAS    0.00   0.0  0
 9HK  Var_01    CAH  CAG  CAF  CAA  -86.34  30.0  2
 9HK  Var_02    CAI  CAH  CAG  CAF   91.58  30.0  2
 9HK  Var_03    NAQ  SAN  CAK  CAJ   79.94  30.0  2
 9HK  Var_04    H9   NAQ  SAN  CAK   77.08  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
 9HK  plan-1  CAA  0.020
 9HK  plan-1  CAB  0.020
 9HK  plan-1  CAC  0.020
 9HK  plan-1  NAR  0.020
 9HK  plan-1  CAD  0.020
 9HK  plan-1  CAE  0.020
 9HK  plan-1  CAF  0.020
 9HK  plan-1  CAG  0.020
 9HK  plan-1  H1   0.020
 9HK  plan-1  H2   0.020
 9HK  plan-1  H3   0.020
 9HK  plan-1  H4   0.020
 9HK  plan-2  CAG  0.020
 9HK  plan-2  CAH  0.020
 9HK  plan-2  CAI  0.020
 9HK  plan-2  CAJ  0.020
 9HK  plan-2  CAK  0.020
 9HK  plan-2  SAN  0.020
 9HK  plan-2  CAL  0.020
 9HK  plan-2  CAM  0.020
 9HK  plan-2  H7   0.020
 9HK  plan-2  H8   0.020
 9HK  plan-2  H11  0.020
 9HK  plan-2  H12  0.020
 9HK  plan-3  CAC  0.020
 9HK  plan-3  NAR  0.020
 9HK  plan-3  OAT  0.020
 9HK  plan-3  OAS  0.020

