# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 16:19:04 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NN[S](=O)(=O)c1ccccc1)c2cccc(c2)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
 ML7  ML7  N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide  ligand  41  25  .  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_ML7
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
 ML7  C10  C  C     0   0.539  -0.0095  -1.1088   0.1884
 ML7  C11  C  CR6   0  -0.025  -0.9961  -0.0151  -0.0364
 ML7  C12  C  CR6   0   0.108  -3.3276   0.6334  -0.1548
 ML7  C13  C  CR16  0  -0.335  -2.3476  -0.3338   0.0490
 ML7  C14  C  CR16  0  -0.286  -0.6107   1.2847  -0.3554
 ML7  C15  C  CR16  0  -0.227  -1.5798   2.2517  -0.5764
 ML7  C16  C  CR16  0  -0.302  -2.9240   1.9323  -0.4722
 ML7  C20  C  CR6   0   0.087  -4.7592   0.2902  -0.0375
 ML7  C21  C  CR16  0  -0.264  -7.4725  -0.3611   0.1962
 ML7  C22  C  CR16  0  -0.240  -6.5820  -1.2654  -0.3682
 ML7  C23  C  CR16  0  -0.308  -5.2378  -0.9430  -0.4836
 ML7  C25  C  CR16  0  -0.239  -7.0075   0.8688   0.6435
 ML7  C24  C  CR16  0  -0.308  -5.6632   1.1911   0.5276
 ML7  O19  O  O     0  -0.435  -0.2437  -2.2663  -0.0846
 ML7  N09  N  NH1   0  -0.533   1.1699  -0.6948   0.7322
 ML7  N08  N  NC1   0  -0.556   2.1768  -1.5906   0.9447
 ML7  S07  S  S     0   1.380   3.4478  -1.4838  -0.1468
 ML7  O17  O  OS    0  -0.645   4.4304  -2.4350   0.3377
 ML7  O18  O  OS    0  -0.633   2.8617  -1.6212  -1.4653
 ML7  C06  C  CR6   0  -0.211   4.0783   0.1595   0.0085
 ML7  C01  C  CR16  0  -0.241   3.5876   1.1563  -0.8261
 ML7  C02  C  CR16  0  -0.240   4.0537   2.4530  -0.6655
 ML7  C03  C  CR16  0  -0.232   4.9972   2.7388   0.3119
 ML7  C04  C  CR16  0  -0.241   5.4813   1.7306   1.1367
 ML7  C05  C  CR16  0  -0.229   5.0221   0.4311   0.9921
 ML7  H1   H  HCR6  0   0.265  -2.6370  -1.3434   0.3111
 ML7  H2   H  HCR6  0   0.256   0.4329   1.5521  -0.4639
 ML7  H3   H  HCR6  0   0.270  -1.2841   3.2570  -0.8436
 ML7  H4   H  HCR6  0   0.265  -3.6666   2.6970  -0.6621
 ML7  H5   H  HCR6  0   0.259  -8.5211  -0.6129   0.2859
 ML7  H6   H  HCR6  0   0.260  -6.9348  -2.2230  -0.7281
 ML7  H7   H  HCR6  0   0.257  -4.5603  -1.6519  -0.9440
 ML7  H8   H  HCR6  0   0.259  -7.6912   1.5788   1.0907
 ML7  H9   H  HCR6  0   0.257  -5.3135   2.1453   0.9014
 ML7  H10  H  HNH1  0   0.427   1.2640   0.2318   1.1260
 ML7  H11  H  HNC1  0   0.430   2.4705  -1.6632   1.9145
 ML7  H12  H  HCR6  0   0.293   2.8661   0.9336  -1.6005
 ML7  H13  H  HCR6  0   0.278   3.6811   3.2370  -1.3105
 ML7  H14  H  HCR6  0   0.277   5.3605   3.7510   0.4297
 ML7  H15  H  HCR6  0   0.278   6.2200   1.9534   1.8945
 ML7  H16  H  HCR6  0   0.289   5.4016  -0.3513   1.6355

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
 ML7  C22  C21  aromatic  1.389  0.020  1.389
 ML7  C22  C23  aromatic  1.387  0.020  1.387
 ML7  C21  C25  aromatic  1.389  0.020  1.389
 ML7  C23  C20  aromatic  1.396  0.020  1.396
 ML7  C25  C24  aromatic  1.387  0.020  1.387
 ML7  C20  C24  aromatic  1.396  0.020  1.396
 ML7  C20  C12  single    1.477  0.020  1.477
 ML7  O19  C10  double    1.212  0.020  1.212
 ML7  C13  C12  aromatic  1.392  0.020  1.392
 ML7  C13  C11  aromatic  1.391  0.020  1.391
 ML7  C12  C16  aromatic  1.397  0.020  1.397
 ML7  C10  C11  single    1.490  0.020  1.490
 ML7  C10  N09  single    1.363  0.020  1.363
 ML7  C11  C14  aromatic  1.393  0.020  1.393
 ML7  N08  N09  single    1.364  0.020  1.364
 ML7  N08  S07  single    1.679  0.020  1.679
 ML7  O17  S07  double    1.451  0.020  1.451
 ML7  C16  C15  aromatic  1.385  0.020  1.385
 ML7  S07  O18  double    1.449  0.020  1.449
 ML7  S07  C06  single    1.767  0.020  1.767
 ML7  C14  C15  aromatic  1.387  0.020  1.387
 ML7  C06  C05  aromatic  1.390  0.020  1.390
 ML7  C06  C01  aromatic  1.390  0.020  1.390
 ML7  C05  C04  aromatic  1.386  0.020  1.386
 ML7  C01  C02  aromatic  1.387  0.020  1.387
 ML7  C04  C03  aromatic  1.390  0.020  1.390
 ML7  C02  C03  aromatic  1.388  0.020  1.388
 ML7  C13  H1   single    0.930  0.020  1.080
 ML7  C14  H2   single    0.930  0.020  1.080
 ML7  C15  H3   single    0.930  0.020  1.080
 ML7  C16  H4   single    0.930  0.020  1.080
 ML7  C21  H5   single    0.930  0.020  1.080
 ML7  C22  H6   single    0.930  0.020  1.080
 ML7  C23  H7   single    0.930  0.020  1.080
 ML7  C25  H8   single    0.930  0.020  1.080
 ML7  C24  H9   single    0.930  0.020  1.080
 ML7  N09  H10  single    0.860  0.020  1.020
 ML7  N08  H11  single    0.890  0.020  1.040
 ML7  C01  H12  single    0.930  0.020  1.080
 ML7  C02  H13  single    0.930  0.020  1.080
 ML7  C03  H14  single    0.930  0.020  1.080
 ML7  C04  H15  single    0.930  0.020  1.080
 ML7  C05  H16  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
 ML7  N09  C10  O19  123.17  3.000
 ML7  N09  C10  C11  114.21  3.000
 ML7  O19  C10  C11  122.62  3.000
 ML7  C14  C11  C13  119.78  3.000
 ML7  C14  C11  C10  122.44  3.000
 ML7  C13  C11  C10  117.77  3.000
 ML7  C20  C12  C16  120.95  3.000
 ML7  C16  C12  C13  118.42  3.000
 ML7  C20  C12  C13  120.62  3.000
 ML7  H1   C13  C12  119.69  3.000
 ML7  H1   C13  C11  119.23  3.000
 ML7  C12  C13  C11  121.05  3.000
 ML7  H2   C14  C15  119.04  3.000
 ML7  H2   C14  C11  121.34  3.000
 ML7  C15  C14  C11  119.59  3.000
 ML7  H3   C15  C16  119.88  3.000
 ML7  H3   C15  C14  119.77  3.000
 ML7  C16  C15  C14  120.35  3.000
 ML7  H4   C16  C15  119.30  3.000
 ML7  H4   C16  C12  119.90  3.000
 ML7  C15  C16  C12  120.79  3.000
 ML7  C24  C20  C23  118.52  3.000
 ML7  C24  C20  C12  120.66  3.000
 ML7  C23  C20  C12  120.81  3.000
 ML7  H5   C21  C25  120.26  3.000
 ML7  H5   C21  C22  120.22  3.000
 ML7  C25  C21  C22  119.52  3.000
 ML7  H6   C22  C23  119.60  3.000
 ML7  H6   C22  C21  120.15  3.000
 ML7  C23  C22  C21  120.25  3.000
 ML7  H7   C23  C22  119.30  3.000
 ML7  H7   C23  C20  119.97  3.000
 ML7  C22  C23  C20  120.72  3.000
 ML7  H8   C25  C24  119.62  3.000
 ML7  H8   C25  C21  120.16  3.000
 ML7  C24  C25  C21  120.22  3.000
 ML7  H9   C24  C25  119.27  3.000
 ML7  H9   C24  C20  119.96  3.000
 ML7  C25  C24  C20  120.76  3.000
 ML7  H10  N09  N08  118.18  3.000
 ML7  H10  N09  C10  120.95  3.000
 ML7  N08  N09  C10  120.08  3.000
 ML7  H11  N08  S07  113.98  3.000
 ML7  H11  N08  N09  114.13  3.000
 ML7  S07  N08  N09  114.56  3.000
 ML7  C06  S07  O18  108.20  3.000
 ML7  C06  S07  O17  109.80  3.000
 ML7  O18  S07  O17  121.03  3.000
 ML7  C06  S07  N08  105.80  3.000
 ML7  O18  S07  N08  106.22  3.000
 ML7  O17  S07  N08  104.71  3.000
 ML7  C05  C06  C01  121.65  3.000
 ML7  C01  C06  S07  119.23  3.000
 ML7  C05  C06  S07  119.09  3.000
 ML7  H12  C01  C02  119.97  3.000
 ML7  H12  C01  C06  121.19  3.000
 ML7  C02  C01  C06  118.84  3.000
 ML7  H13  C02  C03  120.32  3.000
 ML7  H13  C02  C01  119.53  3.000
 ML7  C03  C02  C01  120.15  3.000
 ML7  H14  C03  C04  119.82  3.000
 ML7  H14  C03  C02  119.84  3.000
 ML7  C04  C03  C02  120.35  3.000
 ML7  H15  C04  C05  119.51  3.000
 ML7  H15  C04  C03  120.29  3.000
 ML7  C05  C04  C03  120.20  3.000
 ML7  H16  C05  C04  119.99  3.000
 ML7  H16  C05  C06  121.19  3.000
 ML7  C04  C05  C06  118.82  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
 ML7  CONST_01  C20  C12  C13  C11  180.00   0.0  0
 ML7  CONST_02  C16  C12  C13  C11    0.00   0.0  0
 ML7  CONST_03  C16  C15  C14  C11    0.00   0.0  0
 ML7  CONST_04  C22  C23  C20  C12  180.00   0.0  0
 ML7  CONST_05  C25  C24  C20  C12  180.00   0.0  0
 ML7  CONST_06  C14  C11  C13  C12    0.00   0.0  0
 ML7  CONST_07  C14  C15  C16  C12    0.00   0.0  0
 ML7  CONST_10  C15  C16  C12  C13    0.00   0.0  0
 ML7  CONST_11  C15  C14  C11  C13    0.00   0.0  0
 ML7  CONST_12  C20  C12  C16  C15  180.00   0.0  0
 ML7  CONST_15  C21  C22  C23  C20    0.00   0.0  0
 ML7  CONST_16  C21  C25  C24  C20    0.00   0.0  0
 ML7  CONST_17  C24  C25  C21  C22    0.00   0.0  0
 ML7  CONST_18  C24  C20  C23  C22    0.00   0.0  0
 ML7  CONST_19  C25  C21  C22  C23    0.00   0.0  0
 ML7  CONST_20  C25  C24  C20  C23    0.00   0.0  0
 ML7  CONST_21  C03  C04  C05  C06    0.00   0.0  0
 ML7  CONST_22  C03  C02  C01  C06    0.00   0.0  0
 ML7  CONST_23  C04  C05  C06  C01    0.00   0.0  0
 ML7  CONST_24  C04  C03  C02  C01    0.00   0.0  0
 ML7  CONST_25  C05  C06  C01  C02    0.00   0.0  0
 ML7  CONST_26  C05  C04  C03  C02    0.00   0.0  0
 ML7  CONST_27  C12  C13  C11  C10  180.00   0.0  0
 ML7  CONST_28  C15  C14  C11  C10  180.00   0.0  0
 ML7  CONST_29  C04  C05  C06  S07  180.00   0.0  0
 ML7  CONST_30  C02  C01  C06  S07  180.00   0.0  0
 ML7  CONST_31  H3   C15  C14  C11  180.00   0.0  0
 ML7  CONST_32  H7   C23  C20  C12    0.00   0.0  0
 ML7  CONST_33  H9   C24  C20  C12    0.00   0.0  0
 ML7  CONST_34  H4   C16  C12  C13  180.00   0.0  0
 ML7  CONST_35  H2   C14  C11  C13  180.00   0.0  0
 ML7  CONST_36  H1   C13  C11  C14  180.00   0.0  0
 ML7  CONST_37  H6   C22  C23  C20  180.00   0.0  0
 ML7  CONST_38  H8   C25  C24  C20  180.00   0.0  0
 ML7  CONST_39  H5   C21  C22  C23  180.00   0.0  0
 ML7  CONST_40  H15  C04  C05  C06  180.00   0.0  0
 ML7  CONST_41  H13  C02  C01  C06  180.00   0.0  0
 ML7  CONST_42  H16  C05  C06  C01  180.00   0.0  0
 ML7  CONST_43  H14  C03  C02  C01  180.00   0.0  0
 ML7  CONST_44  H12  C01  C02  C03  180.00   0.0  0
 ML7  CONST_45  N08  N09  C10  C11  180.00   0.0  0
 ML7  CONST_46  H10  N09  C10  C11    0.00   0.0  0
 ML7  CONST_47  N08  N09  C10  O19    0.00   0.0  0
 ML7  Var_01    O19  C10  C11  C13   30.26  30.0  2
 ML7  Var_02    C05  C06  S07  N08   85.50  30.0  2
 ML7  Var_03    C06  S07  N08  N09   59.30  30.0  3
 ML7  Var_04    S07  N08  N09  C10  105.22  30.0  2

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
 ML7  plan-1  C10  0.020
 ML7  plan-1  C11  0.020
 ML7  plan-1  C12  0.020
 ML7  plan-1  C13  0.020
 ML7  plan-1  C14  0.020
 ML7  plan-1  C15  0.020
 ML7  plan-1  C16  0.020
 ML7  plan-1  C20  0.020
 ML7  plan-1  H1   0.020
 ML7  plan-1  H2   0.020
 ML7  plan-1  H3   0.020
 ML7  plan-1  H4   0.020
 ML7  plan-2  C12  0.020
 ML7  plan-2  C20  0.020
 ML7  plan-2  C21  0.020
 ML7  plan-2  C22  0.020
 ML7  plan-2  C23  0.020
 ML7  plan-2  C25  0.020
 ML7  plan-2  C24  0.020
 ML7  plan-2  H5   0.020
 ML7  plan-2  H6   0.020
 ML7  plan-2  H7   0.020
 ML7  plan-2  H8   0.020
 ML7  plan-2  H9   0.020
 ML7  plan-3  S07  0.020
 ML7  plan-3  C06  0.020
 ML7  plan-3  C01  0.020
 ML7  plan-3  C02  0.020
 ML7  plan-3  C03  0.020
 ML7  plan-3  C04  0.020
 ML7  plan-3  C05  0.020
 ML7  plan-3  H12  0.020
 ML7  plan-3  H13  0.020
 ML7  plan-3  H14  0.020
 ML7  plan-3  H15  0.020
 ML7  plan-3  H16  0.020
 ML7  plan-4  C10  0.020
 ML7  plan-4  C11  0.020
 ML7  plan-4  O19  0.020
 ML7  plan-4  N09  0.020
 ML7  plan-4  N08  0.020
 ML7  plan-4  H10  0.020

