# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 04:30:06 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N'-acetyl-2-chlorobenzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NNC(=O)c1ccccc1Cl
#
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
 J61  J61  N'-acetyl-2-chlorobenzohydrazide  ligand  23  14  .  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_J61
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
 J61  N1  N   NH1   0  -0.478   1.2942  -0.0756  -0.7325
 J61  C4  C   CR16  0  -0.272  -0.8399   1.8130   0.0284
 J61  C5  C   CR16  0  -0.233  -2.0188   2.5399  -0.0306
 J61  C6  C   CR16  0  -0.258  -3.2366   1.8775   0.0061
 J61  C7  C   CR16  0  -0.198  -3.2788   0.4940   0.1050
 J61  C8  C   CR6   0  -0.085  -2.0947  -0.2216   0.1783
 J61  CL  CL  CL    0  -0.113  -2.1776  -1.9476   0.2718
 J61  C3  C   CR6   0   0.021  -0.8627   0.4250   0.1383
 J61  C2  C   C     0   0.502   0.4278  -0.3140   0.2812
 J61  O1  O   O     0  -0.438   0.6747  -1.0401   1.2201
 J61  N   N   NH1   0  -0.492   2.5834  -0.4928  -0.6589
 J61  C1  C   C     0   0.526   3.4838   0.1737   0.1106
 J61  O   O   O     0  -0.469   3.1993   1.1968   0.7016
 J61  C   C   CH3   0  -0.778   4.8454  -0.4619   0.1599
 J61  H1  H   HNH1  0   0.426   1.0540   0.5552  -1.4834
 J61  H2  H   HCR6  0   0.277   0.1121   2.3292   0.0098
 J61  H3  H   HCR6  0   0.272  -1.9840   3.6180  -0.1043
 J61  H4  H   HCR6  0   0.277  -4.1625   2.4344  -0.0460
 J61  H5  H   HCR6  0   0.287  -4.2274  -0.0247   0.1239
 J61  H6  H   HNH1  0   0.421   2.8056  -1.3826  -1.0783
 J61  H7  H   HCH3  0   0.273   5.6006   0.2836  -0.0847
 J61  H8  H   HCH3  0   0.276   5.0409  -0.8066   1.1754
 J61  H9  H   HCH3  0   0.256   4.9562  -1.3063  -0.5174

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
 J61  O   C1  double    1.215  0.020  1.215
 J61  C   C1  single    1.503  0.020  1.503
 J61  C1  N   single    1.359  0.020  1.359
 J61  N   N1  single    1.357  0.020  1.357
 J61  N1  C2  single    1.355  0.020  1.355
 J61  C4  C5  aromatic  1.386  0.020  1.386
 J61  C4  C3  aromatic  1.393  0.020  1.393
 J61  C2  O1  double    1.212  0.020  1.212
 J61  C2  C3  single    1.494  0.020  1.494
 J61  C5  C6  aromatic  1.387  0.020  1.387
 J61  C3  C8  aromatic  1.392  0.020  1.392
 J61  C6  C7  aromatic  1.388  0.020  1.388
 J61  C8  C7  aromatic  1.385  0.020  1.385
 J61  C8  CL  single    1.730  0.020  1.730
 J61  N1  H1  single    0.860  0.020  1.020
 J61  C4  H2  single    0.930  0.020  1.080
 J61  C5  H3  single    0.930  0.020  1.080
 J61  C6  H4  single    0.930  0.020  1.080
 J61  C7  H5  single    0.930  0.020  1.080
 J61  N   H6  single    0.860  0.020  1.020
 J61  C   H7  single    0.970  0.020  1.090
 J61  C   H8  single    0.970  0.020  1.090
 J61  C   H9  single    0.970  0.020  1.090

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
 J61  H1  N1  N   117.28  3.000
 J61  H1  N1  C2  120.96  3.000
 J61  N   N1  C2  120.86  3.000
 J61  H2  C4  C3  119.40  3.000
 J61  H2  C4  C5  119.78  3.000
 J61  C3  C4  C5  120.81  3.000
 J61  H3  C5  C6  120.42  3.000
 J61  H3  C5  C4  119.90  3.000
 J61  C6  C5  C4  119.68  3.000
 J61  H4  C6  C7  119.38  3.000
 J61  H4  C6  C5  120.30  3.000
 J61  C7  C6  C5  120.32  3.000
 J61  H5  C7  C8  120.07  3.000
 J61  H5  C7  C6  120.41  3.000
 J61  C8  C7  C6  119.52  3.000
 J61  C3  C8  CL  120.48  3.000
 J61  CL  C8  C7  118.50  3.000
 J61  C3  C8  C7  120.99  3.000
 J61  C2  C3  C8  122.14  3.000
 J61  C8  C3  C4  118.67  3.000
 J61  C2  C3  C4  119.11  3.000
 J61  O1  C2  C3  123.11  3.000
 J61  C3  C2  N1  113.19  3.000
 J61  O1  C2  N1  123.70  3.000
 J61  H6  N   C1  121.48  3.000
 J61  H6  N   N1  117.26  3.000
 J61  C1  N   N1  120.62  3.000
 J61  C   C1  O   123.50  3.000
 J61  C   C1  N   114.28  3.000
 J61  O   C1  N   122.22  3.000
 J61  H9  C   H8  108.44  3.000
 J61  H9  C   H7  108.71  3.000
 J61  H8  C   H7  107.53  3.000
 J61  H9  C   C1  113.57  3.000
 J61  H8  C   C1  109.07  3.000
 J61  H7  C   C1  109.34  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
 J61  CONST_01  C7  C6  C5  C4    0.00   0.0  0
 J61  CONST_02  C7  C8  C3  C4    0.00   0.0  0
 J61  CONST_03  C8  C3  C4  C5    0.00   0.0  0
 J61  CONST_04  C8  C7  C6  C5    0.00   0.0  0
 J61  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 J61  CONST_06  C3  C8  C7  C6    0.00   0.0  0
 J61  CONST_07  CL  C8  C3  C4  180.00   0.0  0
 J61  CONST_08  C2  C3  C4  C5  180.00   0.0  0
 J61  CONST_09  CL  C8  C7  C6  180.00   0.0  0
 J61  CONST_10  C2  C3  C8  C7  180.00   0.0  0
 J61  CONST_11  H4  C6  C5  C4  180.00   0.0  0
 J61  CONST_12  H5  C7  C6  C5  180.00   0.0  0
 J61  CONST_13  H2  C4  C5  C6  180.00   0.0  0
 J61  CONST_14  H3  C5  C6  C7  180.00   0.0  0
 J61  CONST_15  N   N1  C2  C3  180.00   0.0  0
 J61  CONST_16  H1  N1  C2  C3    0.00   0.0  0
 J61  CONST_17  O   C1  N   N1    0.00   0.0  0
 J61  CONST_18  C   C1  N   N1  180.00   0.0  0
 J61  CONST_19  N   N1  C2  O1    0.00   0.0  0
 J61  CONST_20  H6  N   C1  O   180.00   0.0  0
 J61  Var_01    C4  C3  C2  N1  -57.07  30.0  2
 J61  Var_02    C1  N   N1  C2  -76.31  30.0  2
 J61  Var_03    H7  C   C1  N   128.19  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
 J61  plan-1  C4  0.020
 J61  plan-1  C5  0.020
 J61  plan-1  C6  0.020
 J61  plan-1  C7  0.020
 J61  plan-1  C8  0.020
 J61  plan-1  CL  0.020
 J61  plan-1  C3  0.020
 J61  plan-1  C2  0.020
 J61  plan-1  H2  0.020
 J61  plan-1  H3  0.020
 J61  plan-1  H4  0.020
 J61  plan-1  H5  0.020
 J61  plan-2  N1  0.020
 J61  plan-2  C3  0.020
 J61  plan-2  C2  0.020
 J61  plan-2  O1  0.020
 J61  plan-2  N   0.020
 J61  plan-2  H1  0.020
 J61  plan-3  N1  0.020
 J61  plan-3  N   0.020
 J61  plan-3  C1  0.020
 J61  plan-3  O   0.020
 J61  plan-3  C   0.020
 J61  plan-3  H6  0.020

