# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 07:15:14 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 3'-formyl[1,1'-biphenyl]-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)c2cccc(C=O)c2
#
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
 72G  72G  3'-formyl[1,1'-biphenyl]-4-sulfonamide  ligand  29  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_72G
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
 72G  OAR  O  O     0  -0.379   6.1865   1.4760   0.6299
 72G  CAQ  C  C1    0   0.121   4.9783   1.4856   0.6248
 72G  CAK  C  CR6   0   0.013   4.1375   0.3479   0.2175
 72G  CAL  C  CR16  0  -0.345   2.7562   0.4974   0.2581
 72G  CAJ  C  CR16  0  -0.274   4.7013  -0.8587  -0.1955
 72G  CAI  C  CR16  0  -0.225   3.8726  -1.9031  -0.5631
 72G  CAH  C  CR16  0  -0.294   2.4922  -1.7502  -0.5192
 72G  CAG  C  CR6   0   0.110   1.9131  -0.5495  -0.1081
 72G  CAE  C  CR6   0   0.105   0.4467  -0.3928  -0.0646
 72G  CAD  C  CR16  0  -0.296  -0.3700  -1.4566   0.3167
 72G  CAC  C  CR16  0  -0.216  -1.7482  -1.3217   0.3474
 72G  CAB  C  CR6   0  -0.220  -2.3157  -0.1054   0.0003
 72G  SAM  S  S     0   1.362  -4.0746   0.0814   0.0216
 72G  OAN  O  OS    0  -0.665  -4.4784   1.0093  -1.0246
 72G  OAO  O  OS    0  -0.650  -4.6591  -1.2528   0.0287
 72G  NAP  N  NC2   0  -0.887  -4.2953   0.8884   1.4459
 72G  CAA  C  CR16  0  -0.204  -1.5251   0.9716  -0.3786
 72G  CAF  C  CR16  0  -0.299  -0.1509   0.8218  -0.4099
 72G  HAQ  H  H     0   0.201   4.4152   2.3830   0.9361
 72G  HAL  H  HCR6  0   0.273   2.3384   1.4369   0.6024
 72G  HAJ  H  HCR6  0   0.272   5.7767  -0.9750  -0.2284
 72G  HAI  H  HCR6  0   0.272   4.2950  -2.8424  -0.8928
 72G  HAH  H  HCR6  0   0.271   1.8622  -2.5743  -0.8298
 72G  HAD  H  HCR6  0   0.273   0.0681  -2.4015   0.6103
 72G  HAC  H  HCR6  0   0.286  -2.3615  -2.1610   0.6448
 72G  HAP  H  HNC2  0   0.420  -5.2001   1.3503   1.4725
 72G  HAR  H  HNC2  0   0.416  -4.1836   0.2898   2.2581
 72G  HAA  H  HCR6  0   0.288  -1.9672   1.9172  -0.6619
 72G  HAF  H  HCR6  0   0.273   0.4579   1.6567  -0.7317

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
 72G  CAJ  CAI  aromatic  1.383  0.020  1.383
 72G  CAJ  CAK  aromatic  1.394  0.020  1.394
 72G  CAQ  CAK  single    1.472  0.020  1.472
 72G  CAQ  OAR  double    1.208  0.020  1.208
 72G  CAI  CAH  aromatic  1.389  0.020  1.389
 72G  CAK  CAL  aromatic  1.390  0.020  1.390
 72G  CAH  CAG  aromatic  1.395  0.020  1.395
 72G  CAL  CAG  aromatic  1.393  0.020  1.393
 72G  CAG  CAE  single    1.475  0.020  1.475
 72G  CAF  CAE  aromatic  1.397  0.020  1.397
 72G  CAF  CAA  aromatic  1.383  0.020  1.383
 72G  CAE  CAD  aromatic  1.394  0.020  1.394
 72G  CAA  CAB  aromatic  1.389  0.020  1.389
 72G  CAD  CAC  aromatic  1.385  0.020  1.385
 72G  CAB  CAC  aromatic  1.386  0.020  1.386
 72G  CAB  SAM  single    1.769  0.020  1.769
 72G  NAP  SAM  single    1.652  0.020  1.652
 72G  SAM  OAN  double    1.456  0.020  1.456
 72G  SAM  OAO  double    1.457  0.020  1.457
 72G  CAQ  HAQ  single    0.930  0.020  1.080
 72G  CAL  HAL  single    0.930  0.020  1.080
 72G  CAJ  HAJ  single    0.930  0.020  1.080
 72G  CAI  HAI  single    0.930  0.020  1.080
 72G  CAH  HAH  single    0.930  0.020  1.080
 72G  CAD  HAD  single    0.930  0.020  1.080
 72G  CAC  HAC  single    0.930  0.020  1.080
 72G  NAP  HAP  single    0.890  0.020  1.040
 72G  NAP  HAR  single    0.890  0.020  1.040
 72G  CAA  HAA  single    0.930  0.020  1.080
 72G  CAF  HAF  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
 72G  HAQ  CAQ  CAK  114.50  3.000
 72G  HAQ  CAQ  OAR  121.01  3.000
 72G  CAK  CAQ  OAR  124.49  3.000
 72G  CAJ  CAK  CAL  120.23  3.000
 72G  CAL  CAK  CAQ  118.45  3.000
 72G  CAJ  CAK  CAQ  121.32  3.000
 72G  HAL  CAL  CAG  120.09  3.000
 72G  HAL  CAL  CAK  119.04  3.000
 72G  CAG  CAL  CAK  120.86  3.000
 72G  HAJ  CAJ  CAI  120.42  3.000
 72G  HAJ  CAJ  CAK  120.25  3.000
 72G  CAI  CAJ  CAK  119.33  3.000
 72G  HAI  CAI  CAH  119.55  3.000
 72G  HAI  CAI  CAJ  120.19  3.000
 72G  CAH  CAI  CAJ  120.26  3.000
 72G  HAH  CAH  CAG  119.87  3.000
 72G  HAH  CAH  CAI  119.03  3.000
 72G  CAG  CAH  CAI  121.09  3.000
 72G  CAE  CAG  CAH  120.84  3.000
 72G  CAE  CAG  CAL  120.92  3.000
 72G  CAH  CAG  CAL  118.23  3.000
 72G  CAF  CAE  CAD  118.71  3.000
 72G  CAD  CAE  CAG  120.61  3.000
 72G  CAF  CAE  CAG  120.68  3.000
 72G  HAD  CAD  CAC  118.81  3.000
 72G  HAD  CAD  CAE  120.22  3.000
 72G  CAC  CAD  CAE  120.96  3.000
 72G  HAC  CAC  CAB  121.18  3.000
 72G  HAC  CAC  CAD  119.66  3.000
 72G  CAB  CAC  CAD  119.16  3.000
 72G  CAA  CAB  SAM  119.17  3.000
 72G  SAM  CAB  CAC  119.78  3.000
 72G  CAA  CAB  CAC  121.05  3.000
 72G  NAP  SAM  OAO  112.93  3.000
 72G  OAO  SAM  OAN  118.43  3.000
 72G  NAP  SAM  OAN  105.73  3.000
 72G  OAO  SAM  CAB  107.60  3.000
 72G  OAN  SAM  CAB  109.54  3.000
 72G  NAP  SAM  CAB  101.24  3.000
 72G  HAR  NAP  HAP  110.18  3.000
 72G  HAR  NAP  SAM  112.77  3.000
 72G  HAP  NAP  SAM  111.33  3.000
 72G  HAA  CAA  CAF  119.67  3.000
 72G  HAA  CAA  CAB  121.12  3.000
 72G  CAF  CAA  CAB  119.20  3.000
 72G  HAF  CAF  CAA  118.83  3.000
 72G  HAF  CAF  CAE  120.23  3.000
 72G  CAA  CAF  CAE  120.92  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
 72G  CONST_01  CAH  CAI  CAJ  CAK    0.00   0.0  0
 72G  CONST_02  CAH  CAG  CAL  CAK    0.00   0.0  0
 72G  CONST_03  CAE  CAG  CAL  CAK  180.00   0.0  0
 72G  CONST_04  CAI  CAJ  CAK  CAL    0.00   0.0  0
 72G  CONST_05  CAI  CAH  CAG  CAL    0.00   0.0  0
 72G  CONST_08  CAG  CAH  CAI  CAJ    0.00   0.0  0
 72G  CONST_09  CAG  CAL  CAK  CAJ    0.00   0.0  0
 72G  CONST_10  CAE  CAG  CAH  CAI  180.00   0.0  0
 72G  CONST_13  CAA  CAF  CAE  CAG  180.00   0.0  0
 72G  CONST_14  CAC  CAD  CAE  CAG  180.00   0.0  0
 72G  CONST_15  CAB  CAA  CAF  CAE    0.00   0.0  0
 72G  CONST_16  CAB  CAC  CAD  CAE    0.00   0.0  0
 72G  CONST_17  CAA  CAF  CAE  CAD    0.00   0.0  0
 72G  CONST_18  CAA  CAB  CAC  CAD    0.00   0.0  0
 72G  CONST_19  CAF  CAE  CAD  CAC    0.00   0.0  0
 72G  CONST_20  CAF  CAA  CAB  CAC    0.00   0.0  0
 72G  CONST_21  CAI  CAJ  CAK  CAQ  180.00   0.0  0
 72G  CONST_22  CAG  CAL  CAK  CAQ  180.00   0.0  0
 72G  CONST_23  SAM  CAB  CAC  CAD  180.00   0.0  0
 72G  CONST_24  CAF  CAA  CAB  SAM  180.00   0.0  0
 72G  CONST_25  HAI  CAI  CAJ  CAK  180.00   0.0  0
 72G  CONST_26  HAJ  CAJ  CAK  CAL  180.00   0.0  0
 72G  CONST_27  HAH  CAH  CAG  CAL  180.00   0.0  0
 72G  CONST_28  HAL  CAL  CAK  CAJ  180.00   0.0  0
 72G  CONST_29  HAF  CAF  CAE  CAG    0.00   0.0  0
 72G  CONST_30  HAD  CAD  CAE  CAG    0.00   0.0  0
 72G  CONST_31  HAA  CAA  CAF  CAE  180.00   0.0  0
 72G  CONST_32  HAC  CAC  CAD  CAE  180.00   0.0  0
 72G  Var_01    CAJ  CAK  CAQ  OAR    0.40  30.0  2
 72G  Var_02    NAP  SAM  CAB  CAC  101.56  30.0  2
 72G  Var_03    HAP  NAP  SAM  CAB  160.78  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
 72G  plan-1  CAQ  0.020
 72G  plan-1  CAK  0.020
 72G  plan-1  CAL  0.020
 72G  plan-1  CAJ  0.020
 72G  plan-1  CAI  0.020
 72G  plan-1  CAH  0.020
 72G  plan-1  CAG  0.020
 72G  plan-1  CAE  0.020
 72G  plan-1  HAL  0.020
 72G  plan-1  HAJ  0.020
 72G  plan-1  HAI  0.020
 72G  plan-1  HAH  0.020
 72G  plan-2  CAG  0.020
 72G  plan-2  CAE  0.020
 72G  plan-2  CAD  0.020
 72G  plan-2  CAC  0.020
 72G  plan-2  CAB  0.020
 72G  plan-2  SAM  0.020
 72G  plan-2  CAA  0.020
 72G  plan-2  CAF  0.020
 72G  plan-2  HAD  0.020
 72G  plan-2  HAC  0.020
 72G  plan-2  HAA  0.020
 72G  plan-2  HAF  0.020
 72G  plan-3  OAR  0.020
 72G  plan-3  CAQ  0.020
 72G  plan-3  CAK  0.020
 72G  plan-3  HAQ  0.020

