# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 03:21:16 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-[(2-nitrophenyl)sulfanyl]acetohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)CSc1ccccc1[N+]([O-])=O
#
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
 J4J  J4J  2-[(2-nitrophenyl)sulfanyl]acetohydrazide  ligand  24  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J4J
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
 J4J  O30  O  O      0  -0.384  -3.5302  -1.9281   0.6171
 J4J  N28  N  N      1   0.337  -2.4620  -1.5231   0.2195
 J4J  O29  O  O     -1  -0.384  -1.5443  -2.2529  -0.0889
 J4J  C27  C  CR6    0   0.258  -2.2560  -0.1001   0.0979
 J4J  C26  C  CR16   0  -0.275  -3.3799   0.7115   0.2260
 J4J  C25  C  CR16   0  -0.267  -3.2640   2.0792   0.1103
 J4J  C24  C  CR16   0  -0.210  -2.0114   2.6281  -0.1318
 J4J  C23  C  CR16   0  -0.261  -0.8947   1.8228  -0.2538
 J4J  C22  C  CR6    0  -0.117  -0.9736   0.4292  -0.1425
 J4J  S21  S  S2     0   0.151   0.4474  -0.5947  -0.2837
 J4J  C20  C  CH2    0  -0.749   1.7806   0.6309  -0.2928
 J4J  C18  C  C      0   0.574   3.0790  -0.1572  -0.2601
 J4J  O19  O  O      0  -0.469   3.1211  -1.3342  -0.5681
 J4J  N17  N  NH1    0  -0.511   4.1317   0.5811   0.1204
 J4J  N16  N  NH2    0  -0.638   5.4053   0.0433   0.1545
 J4J  H1   H  HCR6   0   0.301  -4.3461   0.2663   0.4113
 J4J  H2   H  HCR6   0   0.279  -4.1371   2.7090   0.2036
 J4J  H3   H  HCR6   0   0.282  -1.8962   3.6992  -0.2298
 J4J  H4   H  HCR6   0   0.292   0.0509   2.3031  -0.4497
 J4J  H5   H  HCH2   0   0.324   1.7592   1.2324  -1.2047
 J4J  H6   H  HCH2   0   0.310   1.7074   1.3038   0.5631
 J4J  H7   H  HNH1   0   0.408   3.9998   1.5574   0.3453
 J4J  H8   H  HNH2   0   0.374   5.9941   0.5413  -0.5007
 J4J  H9   H  HNH2   0   0.375   5.7912   0.1783   1.0796

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
 J4J  O30  N28  double    1.210  0.020  1.210
 J4J  O19  C18  double    1.217  0.020  1.217
 J4J  S21  C22  single    1.757  0.020  1.757
 J4J  S21  C20  single    1.811  0.020  1.811
 J4J  N28  C27  single    1.443  0.020  1.443
 J4J  N28  O29  single    1.212  0.020  1.212
 J4J  C18  C20  single    1.519  0.020  1.519
 J4J  C18  N17  single    1.341  0.020  1.341
 J4J  C22  C27  aromatic  1.408  0.020  1.408
 J4J  C22  C23  aromatic  1.400  0.020  1.400
 J4J  C27  C26  aromatic  1.392  0.020  1.392
 J4J  N16  N17  single    1.383  0.020  1.383
 J4J  C23  C24  aromatic  1.382  0.020  1.382
 J4J  C26  C25  aromatic  1.378  0.020  1.378
 J4J  C24  C25  aromatic  1.389  0.020  1.389
 J4J  C26  H1   single    0.930  0.020  1.080
 J4J  C25  H2   single    0.930  0.020  1.080
 J4J  C24  H3   single    0.930  0.020  1.080
 J4J  C23  H4   single    0.930  0.020  1.080
 J4J  C20  H5   single    0.970  0.020  1.090
 J4J  C20  H6   single    0.970  0.020  1.090
 J4J  N17  H7   single    0.860  0.020  1.020
 J4J  N16  H8   single    0.890  0.020  1.040
 J4J  N16  H9   single    0.890  0.020  1.040

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
 J4J  C27  N28  O29  117.65  3.000
 J4J  O29  N28  O30  123.40  3.000
 J4J  C27  N28  O30  118.95  3.000
 J4J  C22  C27  C26  122.12  3.000
 J4J  C26  C27  N28  116.86  3.000
 J4J  C22  C27  N28  121.01  3.000
 J4J  H1   C26  C25  119.93  3.000
 J4J  H1   C26  C27  119.85  3.000
 J4J  C25  C26  C27  120.21  3.000
 J4J  H2   C25  C24  120.89  3.000
 J4J  H2   C25  C26  120.23  3.000
 J4J  C24  C25  C26  118.88  3.000
 J4J  H3   C24  C23  118.87  3.000
 J4J  H3   C24  C25  120.21  3.000
 J4J  C23  C24  C25  120.91  3.000
 J4J  H4   C23  C22  120.46  3.000
 J4J  H4   C23  C24  117.71  3.000
 J4J  C22  C23  C24  121.83  3.000
 J4J  S21  C22  C23  121.87  3.000
 J4J  C23  C22  C27  116.04  3.000
 J4J  S21  C22  C27  122.09  3.000
 J4J  C20  S21  C22  101.62  3.000
 J4J  H6   C20  H5   108.29  3.000
 J4J  H6   C20  C18  111.12  3.000
 J4J  H5   C20  C18  108.68  3.000
 J4J  H6   C20  S21  111.35  3.000
 J4J  H5   C20  S21  111.24  3.000
 J4J  C18  C20  S21  106.14  3.000
 J4J  N17  C18  O19  125.24  3.000
 J4J  N17  C18  C20  113.04  3.000
 J4J  O19  C18  C20  121.71  3.000
 J4J  H7   N17  N16  119.37  3.000
 J4J  H7   N17  C18  119.51  3.000
 J4J  N16  N17  C18  121.06  3.000
 J4J  H9   N16  H8   107.73  3.000
 J4J  H9   N16  N17  108.79  3.000
 J4J  H8   N16  N17  109.18  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
 J4J  CONST_01  C24  C23  C22  C27    0.00   0.0  0
 J4J  CONST_02  C24  C25  C26  C27    0.00   0.0  0
 J4J  CONST_03  C23  C22  C27  C26    0.00   0.0  0
 J4J  CONST_04  C23  C24  C25  C26    0.00   0.0  0
 J4J  CONST_05  C22  C27  C26  C25    0.00   0.0  0
 J4J  CONST_06  C22  C23  C24  C25    0.00   0.0  0
 J4J  CONST_07  C23  C22  C27  N28  180.00   0.0  0
 J4J  CONST_08  C25  C26  C27  N28  180.00   0.0  0
 J4J  CONST_09  S21  C22  C27  C26  180.00   0.0  0
 J4J  CONST_10  S21  C22  C23  C24  180.00   0.0  0
 J4J  CONST_11  H4   C23  C22  C27  180.00   0.0  0
 J4J  CONST_12  H2   C25  C26  C27  180.00   0.0  0
 J4J  CONST_13  H3   C24  C25  C26  180.00   0.0  0
 J4J  CONST_14  H1   C26  C25  C24  180.00   0.0  0
 J4J  CONST_15  C22  C27  N28  O30  180.00   0.0  0
 J4J  CONST_16  C26  C27  N28  O30    0.00   0.0  0
 J4J  CONST_17  C22  C27  N28  O29    0.00   0.0  0
 J4J  CONST_18  C26  C27  N28  O29  180.00   0.0  0
 J4J  CONST_19  N16  N17  C18  C20  180.00   0.0  0
 J4J  CONST_20  N16  N17  C18  O19    0.00   0.0  0
 J4J  CONST_21  H7   N17  C18  C20    0.00   0.0  0
 J4J  Var_01    C18  C20  S21  C22  173.99  30.0  3
 J4J  Var_02    O19  C18  C20  S21   18.77  30.0  1
 J4J  Var_03    H8   N16  N17  C18  117.58  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
 J4J  plan-1  N28  0.020
 J4J  plan-1  C27  0.020
 J4J  plan-1  C26  0.020
 J4J  plan-1  C25  0.020
 J4J  plan-1  C24  0.020
 J4J  plan-1  C23  0.020
 J4J  plan-1  C22  0.020
 J4J  plan-1  S21  0.020
 J4J  plan-1  H1   0.020
 J4J  plan-1  H2   0.020
 J4J  plan-1  H3   0.020
 J4J  plan-1  H4   0.020
 J4J  plan-2  C20  0.020
 J4J  plan-2  C18  0.020
 J4J  plan-2  O19  0.020
 J4J  plan-2  N17  0.020
 J4J  plan-2  N16  0.020
 J4J  plan-2  H7   0.020
 J4J  plan-3  O30  0.020
 J4J  plan-3  N28  0.020
 J4J  plan-3  O29  0.020
 J4J  plan-3  C27  0.020

