# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 18:56:23 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 2-chlorobenzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 5G1  5G1  '2-chlorobenzohydrazide   '  ligand  18  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5G1
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
 5G1  C4  C   CR6   0   0.010  -0.0553  -0.4668   0.2436
 5G1  C5  C   CR16  0  -0.272  -0.4285  -1.7799   0.5206
 5G1  C6  C   C     0   0.491   1.3530  -0.0229   0.5099
 5G1  N1  N   NH2   0  -0.638   3.6200  -0.5375   0.0315
 5G1  CL  CL  CL    0  -0.117  -0.6178   2.0457  -0.6243
 5G1  C3  C   CR6   0  -0.086  -1.0306   0.4143  -0.2145
 5G1  C2  C   CR16  0  -0.199  -2.3415   0.0038  -0.3963
 5G1  C1  C   CR16  0  -0.261  -2.6950  -1.3057  -0.1037
 5G1  C   C   CR16  0  -0.234  -1.7395  -2.1999   0.3552
 5G1  O   O   O     0  -0.459   1.6032   0.8994   1.2626
 5G1  N   N   NH1   0  -0.500   2.2667  -0.7611  -0.1420
 5G1  H1  H   HCR6  0   0.276   0.3165  -2.4770   0.8834
 5G1  H2  H   HNH2  0   0.375   4.0585  -1.3991   0.3299
 5G1  H3  H   HNH2  0   0.374   4.0291  -0.2779  -0.8568
 5G1  H4  H   HCR6  0   0.285  -3.0815   0.7015  -0.7645
 5G1  H5  H   HCR6  0   0.274  -3.7207  -1.6213  -0.2403
 5G1  H6  H   HCR6  0   0.270  -2.0116  -3.2210   0.5849
 5G1  H7  H   HNH1  0   0.410   1.9567  -1.4621  -0.8006

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
 5G1  C2  C1  aromatic  1.388  0.020  1.388
 5G1  C2  C3  aromatic  1.386  0.020  1.386
 5G1  CL  C3  single    1.732  0.020  1.732
 5G1  C1  C   aromatic  1.387  0.020  1.387
 5G1  N   N1  single    1.383  0.020  1.383
 5G1  N   C6  single    1.343  0.020  1.343
 5G1  C3  C4  aromatic  1.392  0.020  1.392
 5G1  C   C5  aromatic  1.387  0.020  1.387
 5G1  C4  C5  aromatic  1.393  0.020  1.393
 5G1  C4  C6  single    1.500  0.020  1.500
 5G1  C6  O   double    1.216  0.020  1.216
 5G1  C5  H1  single    0.930  0.020  1.080
 5G1  N1  H2  single    0.890  0.020  1.040
 5G1  N1  H3  single    0.890  0.020  1.040
 5G1  C2  H4  single    0.930  0.020  1.080
 5G1  C1  H5  single    0.930  0.020  1.080
 5G1  C   H6  single    0.930  0.020  1.080
 5G1  N   H7  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
 5G1  C3  C4  C6  121.92  3.000
 5G1  C6  C4  C5  119.67  3.000
 5G1  C3  C4  C5  118.33  3.000
 5G1  H1  C5  C   119.70  3.000
 5G1  H1  C5  C4  119.29  3.000
 5G1  C   C5  C4  121.00  3.000
 5G1  N   C6  O   125.24  3.000
 5G1  O   C6  C4  121.81  3.000
 5G1  N   C6  C4  112.94  3.000
 5G1  H3  N1  H2  107.59  3.000
 5G1  H3  N1  N   109.09  3.000
 5G1  H2  N1  N   108.88  3.000
 5G1  C2  C3  CL  118.26  3.000
 5G1  CL  C3  C4  120.47  3.000
 5G1  C2  C3  C4  121.24  3.000
 5G1  H4  C2  C1  120.42  3.000
 5G1  H4  C2  C3  120.05  3.000
 5G1  C1  C2  C3  119.53  3.000
 5G1  H5  C1  C   120.46  3.000
 5G1  H5  C1  C2  119.36  3.000
 5G1  C   C1  C2  120.18  3.000
 5G1  H6  C   C1  120.38  3.000
 5G1  H6  C   C5  119.90  3.000
 5G1  C1  C   C5  119.71  3.000
 5G1  H7  N   N1  119.61  3.000
 5G1  H7  N   C6  119.26  3.000
 5G1  N1  N   C6  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
 5G1  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 5G1  CONST_02  C1  C   C5  C4    0.00   0.0  0
 5G1  CONST_03  C2  C1  C   C5    0.00   0.0  0
 5G1  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 5G1  CONST_05  C   C1  C2  C3    0.00   0.0  0
 5G1  CONST_06  C   C5  C4  C3    0.00   0.0  0
 5G1  CONST_07  CL  C3  C4  C5  180.00   0.0  0
 5G1  CONST_08  C2  C3  C4  C6  180.00   0.0  0
 5G1  CONST_09  C   C5  C4  C6  180.00   0.0  0
 5G1  CONST_10  C1  C2  C3  CL  180.00   0.0  0
 5G1  CONST_11  H4  C2  C3  C4  180.00   0.0  0
 5G1  CONST_12  H6  C   C5  C4  180.00   0.0  0
 5G1  CONST_13  H5  C1  C   C5  180.00   0.0  0
 5G1  CONST_14  H1  C5  C4  C3  180.00   0.0  0
 5G1  CONST_15  N1  N   C6  C4  180.00   0.0  0
 5G1  CONST_16  H7  N   C6  C4    0.00   0.0  0
 5G1  CONST_17  O   C6  N   N1    0.00   0.0  0
 5G1  Var_01    N   C6  C4  C5   57.30  30.0  2
 5G1  Var_02    H2  N1  N   C6  123.95  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
 5G1  plan-1  C4  0.020
 5G1  plan-1  C5  0.020
 5G1  plan-1  C6  0.020
 5G1  plan-1  CL  0.020
 5G1  plan-1  C3  0.020
 5G1  plan-1  C2  0.020
 5G1  plan-1  C1  0.020
 5G1  plan-1  C   0.020
 5G1  plan-1  H1  0.020
 5G1  plan-1  H4  0.020
 5G1  plan-1  H5  0.020
 5G1  plan-1  H6  0.020
 5G1  plan-2  C4  0.020
 5G1  plan-2  C6  0.020
 5G1  plan-2  N1  0.020
 5G1  plan-2  O   0.020
 5G1  plan-2  N   0.020
 5G1  plan-2  H7  0.020

