# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:57:01 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-(4-chlorophenyl)sulfanylethanehydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)CSc1ccc(Cl)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
 8MN  8MN  2-(4-chlorophenyl)sulfanylethanehydrazide  ligand  22  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8MN
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
 8MN  C4  C   CR16  0  -0.273  -1.6170   1.5103   0.0537
 8MN  C5  C   CR6   0  -0.091  -0.6129   0.5386   0.0585
 8MN  C6  C   CH2   0  -0.732   2.0111  -0.3713  -0.0770
 8MN  N1  N   NH2   0  -0.638   5.6797  -0.8444  -0.1150
 8MN  C7  C   C     0   0.571   3.4761   0.0319  -0.0683
 8MN  CL  CL  CL    0  -0.131  -4.9663  -0.6472  -0.1103
 8MN  C2  C   CR6   0  -0.058  -3.2951  -0.1924  -0.0438
 8MN  C1  C   CR16  0  -0.190  -2.3166  -1.1700  -0.0420
 8MN  C3  C   CR16  0  -0.197  -2.9517   1.1513   0.0054
 8MN  C   C   CR16  0  -0.267  -0.9780  -0.8041   0.0116
 8MN  S   S   S2    0   0.078   1.0416   1.1345   0.1381
 8MN  O   O   O     0  -0.469   3.8201   1.1991  -0.0410
 8MN  N   N   NH1   0  -0.510   4.3082  -1.0198  -0.0949
 8MN  H1  H   HCR6  0   0.275  -1.3599   2.5622   0.0843
 8MN  H2  H   HCH2  0   0.320   1.7631  -0.8539  -1.0255
 8MN  H3  H   HCH2  0   0.312   1.8144  -1.0871   0.7236
 8MN  H4  H   HNH2  0   0.374   6.0853  -1.3272   0.6761
 8MN  H5  H   HNH2  0   0.374   6.0554  -1.2622  -0.9564
 8MN  H6  H   HCR6  0   0.283  -2.5825  -2.2179  -0.0796
 8MN  H7  H   HCR6  0   0.284  -3.7160   1.9162   0.0010
 8MN  H8  H   HCR6  0   0.277  -0.2371  -1.5897   0.0183
 8MN  H9  H   HNH1  0   0.408   3.9263  -1.9555  -0.1207

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
 8MN  C   C1  aromatic  1.389  0.020  1.389
 8MN  C   C5  aromatic  1.392  0.020  1.392
 8MN  C1  C2  aromatic  1.383  0.020  1.383
 8MN  S   C5  single    1.760  0.020  1.760
 8MN  S   C6  single    1.804  0.020  1.804
 8MN  C5  C4  aromatic  1.397  0.020  1.397
 8MN  O   C7  double    1.217  0.020  1.217
 8MN  C2  CL  single    1.733  0.020  1.733
 8MN  C2  C3  aromatic  1.388  0.020  1.388
 8MN  C6  C7  single    1.519  0.020  1.519
 8MN  C4  C3  aromatic  1.383  0.020  1.383
 8MN  C7  N   single    1.341  0.020  1.341
 8MN  N   N1  single    1.383  0.020  1.383
 8MN  C4  H1  single    0.930  0.020  1.080
 8MN  C6  H2  single    0.970  0.020  1.090
 8MN  C6  H3  single    0.970  0.020  1.090
 8MN  N1  H4  single    0.890  0.020  1.040
 8MN  N1  H5  single    0.890  0.020  1.040
 8MN  C1  H6  single    0.930  0.020  1.080
 8MN  C3  H7  single    0.930  0.020  1.080
 8MN  C   H8  single    0.930  0.020  1.080
 8MN  N   H9  single    0.860  0.020  1.020

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
 8MN  H1  C4  C3  118.82  3.000
 8MN  H1  C4  C5  120.31  3.000
 8MN  C3  C4  C5  120.87  3.000
 8MN  S   C5  C   125.06  3.000
 8MN  S   C5  C4  116.11  3.000
 8MN  C   C5  C4  118.83  3.000
 8MN  H3  C6  H2  107.82  3.000
 8MN  H3  C6  S   111.29  3.000
 8MN  H2  C6  S   110.50  3.000
 8MN  H3  C6  C7  110.09  3.000
 8MN  H2  C6  C7  109.94  3.000
 8MN  S   C6  C7  107.22  3.000
 8MN  H5  N1  H4  107.72  3.000
 8MN  H5  N1  N   109.15  3.000
 8MN  H4  N1  N   109.01  3.000
 8MN  N   C7  O   125.24  3.000
 8MN  N   C7  C6  112.95  3.000
 8MN  O   C7  C6  121.81  3.000
 8MN  C3  C2  C1  120.61  3.000
 8MN  C3  C2  CL  119.60  3.000
 8MN  C1  C2  CL  119.78  3.000
 8MN  H6  C1  C   119.58  3.000
 8MN  H6  C1  C2  120.71  3.000
 8MN  C   C1  C2  119.71  3.000
 8MN  H7  C3  C2  120.66  3.000
 8MN  H7  C3  C4  119.91  3.000
 8MN  C2  C3  C4  119.43  3.000
 8MN  H8  C   C1  118.02  3.000
 8MN  H8  C   C5  121.44  3.000
 8MN  C1  C   C5  120.55  3.000
 8MN  C6  S   C5  102.54  3.000
 8MN  H9  N   C7  119.47  3.000
 8MN  H9  N   N1  119.45  3.000
 8MN  C7  N   N1  121.07  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
 8MN  CONST_01  C1  C   C5  C4    0.00   0.0  0
 8MN  CONST_02  C1  C2  C3  C4    0.00   0.0  0
 8MN  CONST_03  C2  C1  C   C5    0.00   0.0  0
 8MN  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 8MN  CONST_05  C   C1  C2  C3    0.00   0.0  0
 8MN  CONST_06  C   C5  C4  C3    0.00   0.0  0
 8MN  CONST_07  CL  C2  C3  C4  180.00   0.0  0
 8MN  CONST_08  C   C1  C2  CL  180.00   0.0  0
 8MN  CONST_09  S   C5  C   C1  180.00   0.0  0
 8MN  CONST_10  S   C5  C4  C3  180.00   0.0  0
 8MN  CONST_11  H8  C   C5  C4  180.00   0.0  0
 8MN  CONST_12  H6  C1  C   C5  180.00   0.0  0
 8MN  CONST_13  H7  C3  C4  C5  180.00   0.0  0
 8MN  CONST_14  H1  C4  C3  C2  180.00   0.0  0
 8MN  CONST_15  N1  N   C7  C6  180.00   0.0  0
 8MN  CONST_16  O   C7  N   N1    0.00   0.0  0
 8MN  CONST_17  H9  N   C7  C6    0.00   0.0  0
 8MN  Var_01    C   C5  S   C6    7.07  30.0  2
 8MN  Var_02    C7  C6  S   C5  178.27  30.0  3
 8MN  Var_03    O   C7  C6  S    -5.97  30.0  3
 8MN  Var_04    H4  N1  N   C7  122.85  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
 8MN  plan-1  C4  0.020
 8MN  plan-1  C5  0.020
 8MN  plan-1  CL  0.020
 8MN  plan-1  C2  0.020
 8MN  plan-1  C1  0.020
 8MN  plan-1  C3  0.020
 8MN  plan-1  C   0.020
 8MN  plan-1  S   0.020
 8MN  plan-1  H1  0.020
 8MN  plan-1  H6  0.020
 8MN  plan-1  H7  0.020
 8MN  plan-1  H8  0.020
 8MN  plan-2  C6  0.020
 8MN  plan-2  N1  0.020
 8MN  plan-2  C7  0.020
 8MN  plan-2  O   0.020
 8MN  plan-2  N   0.020
 8MN  plan-2  H9  0.020

