# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 03:52:45 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: 2-chloro-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1[nH]ccn1
#
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
 5KX  5KX  '2-chloro-1H-imidazole    '  ligand  9  6  .  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_5KX
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
 5KX  CL1  CL  CL    0  -0.084  -1.8339   0.0303  0.0388
 5KX  C02  C   CR5   0   0.374  -0.1319  -0.0574  0.0317
 5KX  N03  N   NR15  0  -0.566   0.6305   1.0494  0.0237
 5KX  C04  C   CR15  0  -0.083   1.9314   0.6294  0.0209
 5KX  C05  C   CR15  0  -0.210   1.8694  -0.7329  0.0266
 5KX  N06  N   N     0  -0.420   0.5648  -1.1522  0.0334
 5KX  H1   H   HNR5  0   0.432   0.3089   2.0053  0.0251
 5KX  H2   H   HCR5  0   0.295   2.7568   1.3198  0.0143
 5KX  H3   H   HCR5  0   0.262   2.6876  -1.4349  0.0270

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
 5KX  N06  C05  aromatic  1.370  0.020  1.370
 5KX  N06  C02  aromatic  1.298  0.020  1.298
 5KX  C05  C04  aromatic  1.364  0.020  1.364
 5KX  C02  CL1  single    1.704  0.020  1.704
 5KX  C02  N03  aromatic  1.344  0.020  1.344
 5KX  C04  N03  aromatic  1.367  0.020  1.367
 5KX  N03  H1   single    0.860  0.020  1.020
 5KX  C04  H2   single    0.930  0.020  1.080
 5KX  C05  H3   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
 5KX  N06  C02  N03  112.97  3.000
 5KX  N03  C02  CL1  121.61  3.000
 5KX  N06  C02  CL1  125.42  3.000
 5KX  H1   N03  C04  126.48  3.000
 5KX  H1   N03  C02  126.85  3.000
 5KX  C04  N03  C02  106.67  3.000
 5KX  H2   C04  C05  132.52  3.000
 5KX  H2   C04  N03  122.20  3.000
 5KX  C05  C04  N03  105.28  3.000
 5KX  H3   C05  N06  121.55  3.000
 5KX  H3   C05  C04  128.02  3.000
 5KX  N06  C05  C04  110.43  3.000
 5KX  C05  N06  C02  104.66  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
 5KX  CONST_01  C04  C05  N06  C02    0.00  0.0  0
 5KX  CONST_02  C05  C04  N03  C02    0.00  0.0  0
 5KX  CONST_03  C05  N06  C02  N03    0.00  0.0  0
 5KX  CONST_04  N06  C05  C04  N03    0.00  0.0  0
 5KX  CONST_05  N06  C02  N03  C04    0.00  0.0  0
 5KX  CONST_06  C05  N06  C02  CL1  180.00  0.0  0
 5KX  CONST_07  C04  N03  C02  CL1  180.00  0.0  0
 5KX  CONST_08  H3   C05  N06  C02  180.00  0.0  0
 5KX  CONST_09  H2   C04  N03  C02  180.00  0.0  0
 5KX  CONST_10  H1   N03  C04  C05  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
 5KX  plan-1  CL1  0.020
 5KX  plan-1  C02  0.020
 5KX  plan-1  N03  0.020
 5KX  plan-1  C04  0.020
 5KX  plan-1  C05  0.020
 5KX  plan-1  N06  0.020
 5KX  plan-1  H1   0.020
 5KX  plan-1  H2   0.020
 5KX  plan-1  H3   0.020

