# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:40:56 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 4-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1C(=O)NN[S](=O)(=O)c2ccccc2)c3ccccc3
#
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
 MNJ  MNJ  4-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide  ligand  41  26  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MNJ
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
 MNJ  CAK  C  CR16  0  -0.308   4.3839  -1.4858  -0.6990
 MNJ  CAG  C  CR16  0  -0.239   4.7481  -2.8080  -0.9071
 MNJ  CAE  C  CR16  0  -0.264   3.9061  -3.8372  -0.5067
 MNJ  CAH  C  CR16  0  -0.239   2.6979  -3.5346   0.1077
 MNJ  CAL  C  CR16  0  -0.309   2.3358  -2.2127   0.3189
 MNJ  CAV  C  CR6   0   0.090   3.1713  -1.1699  -0.0849
 MNJ  CAW  C  CR6   0   0.100   2.7767   0.2362   0.1283
 MNJ  CAQ  C  CR16  0  -0.307   1.4511   0.6307  -0.0273
 MNJ  CAP  C  CR16  0  -0.286   3.7123   1.2077   0.4843
 MNJ  CAO  C  CR16  0  -0.394   3.3394   2.5277   0.6771
 MNJ  CAU  C  CR6   0   0.544   2.0172   2.8834   0.5057
 MNJ  FAD  F  F     0  -0.293   1.6601   4.1532   0.7137
 MNJ  CAY  C  CR6   0  -0.248   1.0507   1.9508   0.1568
 MNJ  CAT  C  C     0   0.542  -0.3639   2.3590  -0.0826
 MNJ  OAA  O  O     0  -0.422  -0.6792   3.3412  -0.7123
 MNJ  NAR  N  NH1   0  -0.520  -1.2570   1.4866   0.4653
 MNJ  NAS  N  NC1   0  -0.556  -2.5961   1.6428   0.2606
 MNJ  SAZ  S  S     0   1.382  -3.2594   0.5592  -0.8396
 MNJ  OAB  O  OS    0  -0.643  -4.6930   0.7428  -0.7184
 MNJ  OAC  O  OS    0  -0.630  -2.5778   0.7847  -2.0980
 MNJ  CAX  C  CR6   0  -0.220  -2.8007  -1.0427  -0.2455
 MNJ  CAM  C  CR16  0  -0.243  -1.7293  -1.7060  -0.8297
 MNJ  CAI  C  CR16  0  -0.244  -1.3508  -2.9416  -0.3248
 MNJ  CAF  C  CR16  0  -0.231  -2.0369  -3.4967   0.7465
 MNJ  CAJ  C  CR16  0  -0.240  -3.1109  -2.8239   1.3172
 MNJ  CAN  C  CR16  0  -0.228  -3.5014  -1.5894   0.8237
 MNJ  H1   H  HCR6  0   0.258   5.0414  -0.6935  -1.0355
 MNJ  H2   H  HCR6  0   0.261   5.6890  -3.0348  -1.3911
 MNJ  H3   H  HCR6  0   0.261   4.1915  -4.8681  -0.6697
 MNJ  H4   H  HCR6  0   0.258   2.0399  -4.3303   0.4333
 MNJ  H5   H  HCR6  0   0.250   1.4050  -1.9919   0.8275
 MNJ  H6   H  HCR6  0   0.267   0.7172  -0.1007  -0.3426
 MNJ  H7   H  HCR6  0   0.276   4.7484   0.9329   0.6336
 MNJ  H8   H  HCR6  0   0.292   4.0676   3.2732   0.9680
 MNJ  H9   H  HNH1  0   0.427  -0.9485   0.7812   1.1210
 MNJ  H10  H  HNC1  0   0.432  -3.1380   1.7500   1.1129
 MNJ  H11  H  HCR6  0   0.297  -1.2027  -1.2822  -1.6740
 MNJ  H12  H  HCR6  0   0.278  -0.5228  -3.4716  -0.7761
 MNJ  H13  H  HCR6  0   0.278  -1.7389  -4.4610   1.1357
 MNJ  H14  H  HCR6  0   0.279  -3.6498  -3.2631   2.1455
 MNJ  H15  H  HCR6  0   0.291  -4.3412  -1.0704   1.2669

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
 MNJ  CAG  CAE  aromatic  1.389  0.020  1.389
 MNJ  CAG  CAK  aromatic  1.387  0.020  1.387
 MNJ  CAE  CAH  aromatic  1.389  0.020  1.389
 MNJ  CAK  CAV  aromatic  1.395  0.020  1.395
 MNJ  CAH  CAL  aromatic  1.387  0.020  1.387
 MNJ  CAV  CAL  aromatic  1.396  0.020  1.396
 MNJ  CAV  CAW  single    1.476  0.020  1.476
 MNJ  OAA  CAT  double    1.209  0.020  1.209
 MNJ  CAQ  CAW  aromatic  1.392  0.020  1.392
 MNJ  CAQ  CAY  aromatic  1.392  0.020  1.392
 MNJ  CAW  CAP  aromatic  1.395  0.020  1.395
 MNJ  CAT  CAY  single    1.492  0.020  1.492
 MNJ  CAT  NAR  single    1.363  0.020  1.363
 MNJ  CAY  CAU  aromatic  1.388  0.020  1.388
 MNJ  NAS  NAR  single    1.364  0.020  1.364
 MNJ  NAS  SAZ  single    1.681  0.020  1.681
 MNJ  OAC  SAZ  double    1.449  0.020  1.449
 MNJ  CAP  CAO  aromatic  1.385  0.020  1.385
 MNJ  SAZ  OAB  double    1.450  0.020  1.450
 MNJ  SAZ  CAX  single    1.769  0.020  1.769
 MNJ  CAU  CAO  aromatic  1.380  0.020  1.380
 MNJ  CAU  FAD  single    1.335  0.020  1.335
 MNJ  CAX  CAN  aromatic  1.390  0.020  1.390
 MNJ  CAX  CAM  aromatic  1.389  0.020  1.389
 MNJ  CAN  CAJ  aromatic  1.386  0.020  1.386
 MNJ  CAM  CAI  aromatic  1.387  0.020  1.387
 MNJ  CAJ  CAF  aromatic  1.390  0.020  1.390
 MNJ  CAI  CAF  aromatic  1.388  0.020  1.388
 MNJ  CAK  H1   single    0.930  0.020  1.080
 MNJ  CAG  H2   single    0.930  0.020  1.080
 MNJ  CAE  H3   single    0.930  0.020  1.080
 MNJ  CAH  H4   single    0.930  0.020  1.080
 MNJ  CAL  H5   single    0.930  0.020  1.080
 MNJ  CAQ  H6   single    0.930  0.020  1.080
 MNJ  CAP  H7   single    0.930  0.020  1.080
 MNJ  CAO  H8   single    0.930  0.020  1.080
 MNJ  NAR  H9   single    0.860  0.020  1.020
 MNJ  NAS  H10  single    0.890  0.020  1.040
 MNJ  CAM  H11  single    0.930  0.020  1.080
 MNJ  CAI  H12  single    0.930  0.020  1.080
 MNJ  CAF  H13  single    0.930  0.020  1.080
 MNJ  CAJ  H14  single    0.930  0.020  1.080
 MNJ  CAN  H15  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
 MNJ  H1   CAK  CAV  119.91  3.000
 MNJ  H1   CAK  CAG  119.42  3.000
 MNJ  CAV  CAK  CAG  120.66  3.000
 MNJ  H2   CAG  CAE  120.05  3.000
 MNJ  H2   CAG  CAK  119.68  3.000
 MNJ  CAE  CAG  CAK  120.27  3.000
 MNJ  H3   CAE  CAH  120.24  3.000
 MNJ  H3   CAE  CAG  120.19  3.000
 MNJ  CAH  CAE  CAG  119.57  3.000
 MNJ  H4   CAH  CAL  119.74  3.000
 MNJ  H4   CAH  CAE  120.11  3.000
 MNJ  CAL  CAH  CAE  120.15  3.000
 MNJ  H5   CAL  CAV  119.86  3.000
 MNJ  H5   CAL  CAH  119.35  3.000
 MNJ  CAV  CAL  CAH  120.78  3.000
 MNJ  CAW  CAV  CAL  120.65  3.000
 MNJ  CAW  CAV  CAK  120.77  3.000
 MNJ  CAL  CAV  CAK  118.58  3.000
 MNJ  CAP  CAW  CAQ  118.03  3.000
 MNJ  CAP  CAW  CAV  121.40  3.000
 MNJ  CAQ  CAW  CAV  120.56  3.000
 MNJ  H6   CAQ  CAY  118.95  3.000
 MNJ  H6   CAQ  CAW  119.12  3.000
 MNJ  CAY  CAQ  CAW  121.87  3.000
 MNJ  H7   CAP  CAO  118.72  3.000
 MNJ  H7   CAP  CAW  120.03  3.000
 MNJ  CAO  CAP  CAW  121.24  3.000
 MNJ  H8   CAO  CAU  120.05  3.000
 MNJ  H8   CAO  CAP  120.85  3.000
 MNJ  CAU  CAO  CAP  119.10  3.000
 MNJ  CAY  CAU  FAD  119.48  3.000
 MNJ  FAD  CAU  CAO  118.82  3.000
 MNJ  CAY  CAU  CAO  121.69  3.000
 MNJ  CAT  CAY  CAU  121.13  3.000
 MNJ  CAU  CAY  CAQ  118.06  3.000
 MNJ  CAT  CAY  CAQ  120.74  3.000
 MNJ  NAR  CAT  OAA  123.95  3.000
 MNJ  NAR  CAT  CAY  112.44  3.000
 MNJ  OAA  CAT  CAY  123.60  3.000
 MNJ  H9   NAR  NAS  118.48  3.000
 MNJ  H9   NAR  CAT  120.46  3.000
 MNJ  NAS  NAR  CAT  120.64  3.000
 MNJ  H10  NAS  SAZ  114.00  3.000
 MNJ  H10  NAS  NAR  114.21  3.000
 MNJ  SAZ  NAS  NAR  114.33  3.000
 MNJ  CAX  SAZ  OAC  108.10  3.000
 MNJ  CAX  SAZ  OAB  110.06  3.000
 MNJ  OAC  SAZ  OAB  121.19  3.000
 MNJ  CAX  SAZ  NAS  105.17  3.000
 MNJ  OAB  SAZ  NAS  104.70  3.000
 MNJ  OAC  SAZ  NAS  106.41  3.000
 MNJ  CAN  CAX  CAM  121.63  3.000
 MNJ  CAM  CAX  SAZ  119.42  3.000
 MNJ  CAN  CAX  SAZ  118.92  3.000
 MNJ  H11  CAM  CAI  120.01  3.000
 MNJ  H11  CAM  CAX  121.12  3.000
 MNJ  CAI  CAM  CAX  118.86  3.000
 MNJ  H12  CAI  CAF  120.29  3.000
 MNJ  H12  CAI  CAM  119.56  3.000
 MNJ  CAF  CAI  CAM  120.14  3.000
 MNJ  H13  CAF  CAJ  119.78  3.000
 MNJ  H13  CAF  CAI  119.87  3.000
 MNJ  CAJ  CAF  CAI  120.35  3.000
 MNJ  H14  CAJ  CAN  119.62  3.000
 MNJ  H14  CAJ  CAF  120.20  3.000
 MNJ  CAN  CAJ  CAF  120.18  3.000
 MNJ  H15  CAN  CAJ  120.01  3.000
 MNJ  H15  CAN  CAX  121.16  3.000
 MNJ  CAJ  CAN  CAX  118.83  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
 MNJ  CONST_01  CAH  CAE  CAG  CAK     0.00   0.0  0
 MNJ  CONST_02  CAH  CAL  CAV  CAK     0.00   0.0  0
 MNJ  CONST_05  CAL  CAH  CAE  CAG     0.00   0.0  0
 MNJ  CONST_06  CAL  CAV  CAK  CAG     0.00   0.0  0
 MNJ  CONST_07  CAW  CAV  CAK  CAG   180.00   0.0  0
 MNJ  CONST_08  CAV  CAK  CAG  CAE     0.00   0.0  0
 MNJ  CONST_09  CAV  CAL  CAH  CAE     0.00   0.0  0
 MNJ  CONST_10  CAW  CAV  CAL  CAH   180.00   0.0  0
 MNJ  CONST_13  CAY  CAQ  CAW  CAV   180.00   0.0  0
 MNJ  CONST_14  CAO  CAP  CAW  CAV   180.00   0.0  0
 MNJ  CONST_15  CAU  CAY  CAQ  CAW     0.00   0.0  0
 MNJ  CONST_16  CAU  CAO  CAP  CAW     0.00   0.0  0
 MNJ  CONST_17  CAO  CAP  CAW  CAQ     0.00   0.0  0
 MNJ  CONST_18  CAO  CAU  CAY  CAQ     0.00   0.0  0
 MNJ  CONST_19  CAY  CAQ  CAW  CAP     0.00   0.0  0
 MNJ  CONST_20  CAY  CAU  CAO  CAP     0.00   0.0  0
 MNJ  CONST_21  CAF  CAJ  CAN  CAX     0.00   0.0  0
 MNJ  CONST_22  CAF  CAI  CAM  CAX     0.00   0.0  0
 MNJ  CONST_23  CAJ  CAN  CAX  CAM     0.00   0.0  0
 MNJ  CONST_24  CAJ  CAF  CAI  CAM     0.00   0.0  0
 MNJ  CONST_25  CAN  CAX  CAM  CAI     0.00   0.0  0
 MNJ  CONST_26  CAN  CAJ  CAF  CAI     0.00   0.0  0
 MNJ  CONST_27  CAT  CAY  CAQ  CAW   180.00   0.0  0
 MNJ  CONST_28  FAD  CAU  CAY  CAQ   180.00   0.0  0
 MNJ  CONST_29  FAD  CAU  CAO  CAP   180.00   0.0  0
 MNJ  CONST_30  CAT  CAY  CAU  CAO   180.00   0.0  0
 MNJ  CONST_31  CAJ  CAN  CAX  SAZ   180.00   0.0  0
 MNJ  CONST_32  CAI  CAM  CAX  SAZ   180.00   0.0  0
 MNJ  CONST_33  H3   CAE  CAG  CAK   180.00   0.0  0
 MNJ  CONST_34  H5   CAL  CAV  CAK   180.00   0.0  0
 MNJ  CONST_35  H4   CAH  CAE  CAG   180.00   0.0  0
 MNJ  CONST_36  H1   CAK  CAG  CAE   180.00   0.0  0
 MNJ  CONST_37  H2   CAG  CAE  CAH   180.00   0.0  0
 MNJ  CONST_38  H6   CAQ  CAW  CAV     0.00   0.0  0
 MNJ  CONST_39  H7   CAP  CAW  CAV     0.00   0.0  0
 MNJ  CONST_40  H8   CAO  CAP  CAW   180.00   0.0  0
 MNJ  CONST_41  H14  CAJ  CAN  CAX   180.00   0.0  0
 MNJ  CONST_42  H12  CAI  CAM  CAX   180.00   0.0  0
 MNJ  CONST_43  H15  CAN  CAX  CAM   180.00   0.0  0
 MNJ  CONST_44  H13  CAF  CAI  CAM   180.00   0.0  0
 MNJ  CONST_45  H11  CAM  CAI  CAF   180.00   0.0  0
 MNJ  CONST_46  NAS  NAR  CAT  CAY   180.00   0.0  0
 MNJ  CONST_47  H9   NAR  CAT  CAY     0.00   0.0  0
 MNJ  CONST_48  NAS  NAR  CAT  OAA     0.00   0.0  0
 MNJ  Var_01    OAA  CAT  CAY  CAQ  -133.65  30.0  2
 MNJ  Var_02    CAN  CAX  SAZ  NAS    77.88  30.0  2
 MNJ  Var_03    CAX  SAZ  NAS  NAR    54.03  30.0  3
 MNJ  Var_04    SAZ  NAS  NAR  CAT   104.64  30.0  1

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
 MNJ  plan-1  CAK  0.020
 MNJ  plan-1  CAG  0.020
 MNJ  plan-1  CAE  0.020
 MNJ  plan-1  CAH  0.020
 MNJ  plan-1  CAL  0.020
 MNJ  plan-1  CAV  0.020
 MNJ  plan-1  CAW  0.020
 MNJ  plan-1  H1   0.020
 MNJ  plan-1  H2   0.020
 MNJ  plan-1  H3   0.020
 MNJ  plan-1  H4   0.020
 MNJ  plan-1  H5   0.020
 MNJ  plan-2  CAV  0.020
 MNJ  plan-2  CAW  0.020
 MNJ  plan-2  CAQ  0.020
 MNJ  plan-2  CAP  0.020
 MNJ  plan-2  CAO  0.020
 MNJ  plan-2  CAU  0.020
 MNJ  plan-2  FAD  0.020
 MNJ  plan-2  CAY  0.020
 MNJ  plan-2  CAT  0.020
 MNJ  plan-2  H6   0.020
 MNJ  plan-2  H7   0.020
 MNJ  plan-2  H8   0.020
 MNJ  plan-3  SAZ  0.020
 MNJ  plan-3  CAX  0.020
 MNJ  plan-3  CAM  0.020
 MNJ  plan-3  CAI  0.020
 MNJ  plan-3  CAF  0.020
 MNJ  plan-3  CAJ  0.020
 MNJ  plan-3  CAN  0.020
 MNJ  plan-3  H11  0.020
 MNJ  plan-3  H12  0.020
 MNJ  plan-3  H13  0.020
 MNJ  plan-3  H14  0.020
 MNJ  plan-3  H15  0.020
 MNJ  plan-4  CAY  0.020
 MNJ  plan-4  CAT  0.020
 MNJ  plan-4  OAA  0.020
 MNJ  plan-4  NAR  0.020
 MNJ  plan-4  NAS  0.020
 MNJ  plan-4  H9   0.020

