# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 17:29:43 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-chlorophthalazin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClC1=NNC(=O)c2ccccc12
#
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
 495  495  4-chlorophthalazin-1(2H)-one  ligand  17  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_495
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
 495  CL  CL  CL    0  -0.078   2.8463   0.1886  -0.0173
 495  C8  C   CR6   0   0.072   1.2321  -0.4205  -0.0133
 495  N2  N   N     0  -0.186   1.1108  -1.6876  -0.0145
 495  N1  N   NR16  0  -0.511  -0.1183  -2.2045  -0.0113
 495  C7  C   CR6   0   0.534  -1.3048  -1.5280  -0.0048
 495  O   O   O     0  -0.458  -2.3715  -2.1194   0.0001
 495  C6  C   CR66  0  -0.060  -1.1550  -0.0705  -0.0049
 495  C5  C   CR66  0   0.183   0.1253   0.5027  -0.0091
 495  C1  C   CR16  0  -0.270  -2.2866   0.7437  -0.0008
 495  C2  C   CR16  0  -0.236  -2.1430   2.1155  -0.0024
 495  C3  C   CR16  0  -0.228  -0.8694   2.6875  -0.0075
 495  C4  C   CR16  0  -0.299   0.2585   1.8940  -0.0099
 495  H1  H   HNR6  0   0.432  -0.1417  -3.2151  -0.0126
 495  H2  H   HCR6  0   0.276  -3.2704   0.2950   0.0030
 495  H3  H   HCR6  0   0.279  -3.0174   2.7516   0.0001
 495  H4  H   HCR6  0   0.281  -0.7641   3.7639  -0.0089
 495  H5  H   HCR6  0   0.270   1.2381   2.3511  -0.0131

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
 495  C2  C1  aromatic  1.379  0.020  1.379
 495  C2  C3  aromatic  1.396  0.020  1.396
 495  C1  C6  aromatic  1.394  0.020  1.394
 495  O   C7  double    1.220  0.020  1.220
 495  C3  C4  aromatic  1.379  0.020  1.379
 495  C6  C7  single    1.465  0.020  1.465
 495  C6  C5  aromatic  1.403  0.020  1.403
 495  C7  N1  single    1.366  0.020  1.366
 495  C4  C5  aromatic  1.398  0.020  1.398
 495  C5  C8  single    1.441  0.020  1.441
 495  N1  N2  single    1.333  0.020  1.333
 495  C8  N2  double    1.273  0.020  1.273
 495  C8  CL  single    1.725  0.020  1.725
 495  N1  H1  single    0.860  0.020  1.020
 495  C1  H2  single    0.930  0.020  1.080
 495  C2  H3  single    0.930  0.020  1.080
 495  C3  H4  single    0.930  0.020  1.080
 495  C4  H5  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
 495  C5  C8  N2  124.36  3.000
 495  N2  C8  CL  116.15  3.000
 495  C5  C8  CL  119.49  3.000
 495  N1  N2  C8  118.28  3.000
 495  H1  N1  C7  118.36  3.000
 495  H1  N1  N2  114.14  3.000
 495  C7  N1  N2  127.50  3.000
 495  C6  C7  O   124.87  3.000
 495  C6  C7  N1  113.83  3.000
 495  O   C7  N1  121.30  3.000
 495  C1  C6  C5  120.15  3.000
 495  C5  C6  C7  119.98  3.000
 495  C1  C6  C7  119.87  3.000
 495  C4  C5  C6  119.59  3.000
 495  C4  C5  C8  124.36  3.000
 495  C6  C5  C8  116.05  3.000
 495  H2  C1  C2  120.50  3.000
 495  H2  C1  C6  119.75  3.000
 495  C2  C1  C6  119.76  3.000
 495  H3  C2  C3  119.78  3.000
 495  H3  C2  C1  120.06  3.000
 495  C3  C2  C1  120.17  3.000
 495  H4  C3  C4  119.54  3.000
 495  H4  C3  C2  119.78  3.000
 495  C4  C3  C2  120.68  3.000
 495  H5  C4  C3  119.86  3.000
 495  H5  C4  C5  120.48  3.000
 495  C3  C4  C5  119.66  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
 495  CONST_01  C3  C2  C1  C6    0.00  0.0  0
 495  CONST_02  C3  C4  C5  C6    0.00  0.0  0
 495  CONST_03  C2  C1  C6  C5    0.00  0.0  0
 495  CONST_04  C2  C3  C4  C5    0.00  0.0  0
 495  CONST_05  C4  C3  C2  C1    0.00  0.0  0
 495  CONST_06  C4  C5  C6  C1    0.00  0.0  0
 495  CONST_07  C6  C7  N1  N2    0.00  0.0  0
 495  CONST_08  O   C7  N1  N2  180.00  0.0  0
 495  CONST_09  H5  C4  C5  C8    0.00  0.0  0
 495  CONST_10  H2  C1  C6  C7    0.00  0.0  0
 495  CONST_11  H3  C2  C1  C6  180.00  0.0  0
 495  CONST_12  H4  C3  C4  C5  180.00  0.0  0
 495  CONST_13  H1  N1  C7  C6  180.00  0.0  0

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
 495  plan-1  CL  0.020
 495  plan-1  C8  0.020
 495  plan-1  N2  0.020
 495  plan-1  N1  0.020
 495  plan-1  C7  0.020
 495  plan-1  O   0.020
 495  plan-1  C6  0.020
 495  plan-1  C5  0.020
 495  plan-1  C1  0.020
 495  plan-1  C2  0.020
 495  plan-1  C3  0.020
 495  plan-1  C4  0.020
 495  plan-1  H1  0.020
 495  plan-1  H2  0.020
 495  plan-1  H3  0.020
 495  plan-1  H4  0.020
 495  plan-1  H5  0.020

