# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:57:52 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-(3-chlorophenyl)-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(c1)c2c[nH]cn2
#
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
 HQJ  HQJ  4-(3-chlorophenyl)-1H-imidazole  ligand  19  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HQJ
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
 HQJ  CAB  C   CR6   0  -0.018  -1.9816   0.0779   0.0056
 HQJ  CAC  C   CR16  0  -0.267  -0.6601   0.4898   0.0059
 HQJ  CAD  C   CR6   0   0.048   0.3610  -0.4614   0.0095
 HQJ  CAE  C   CR16  0  -0.329   0.0170  -1.8152   0.0129
 HQJ  CAF  C   CR16  0  -0.240  -1.3115  -2.2057   0.0126
 HQJ  CAG  C   CR16  0  -0.235  -2.3313  -1.2629   0.0086
 HQJ  CAH  C   CR5   0   0.136   1.7562  -0.0285   0.0089
 HQJ  CAI  C   CR15  0  -0.102   2.8917  -0.8014   0.0175
 HQJ  CAK  C   CR15  0   0.100   3.4089   1.3232  -0.0006
 HQJ  NAJ  N   NR15  0  -0.566   3.9269   0.0790   0.0116
 HQJ  NAL  N   N     0  -0.457   2.1032   1.2958  -0.0024
 HQJ  CL   CL  CL    0  -0.134  -3.2350   1.2799   0.0013
 HQJ  H1   H   HCR6  0   0.270  -0.4160   1.5434   0.0026
 HQJ  H2   H   HCR6  0   0.250   0.7889  -2.5739   0.0154
 HQJ  H3   H   HCR6  0   0.268  -1.5611  -3.2585   0.0153
 HQJ  H4   H   HCR6  0   0.277  -3.3690  -1.5667   0.0078
 HQJ  H5   H   HCR5  0   0.291   3.0465  -1.8669   0.0278
 HQJ  H6   H   HCR5  0   0.283   4.0262   2.2079  -0.0077
 HQJ  H7   H   HNR5  0   0.426   4.9067  -0.1577   0.0149

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
 HQJ  CAK  NAL  aromatic  1.306  0.020  1.306
 HQJ  CAK  NAJ  aromatic  1.348  0.020  1.348
 HQJ  NAL  CAH  aromatic  1.369  0.020  1.369
 HQJ  NAJ  CAI  aromatic  1.359  0.020  1.359
 HQJ  CAH  CAI  aromatic  1.374  0.020  1.374
 HQJ  CAH  CAD  single    1.461  0.020  1.461
 HQJ  CAC  CAD  aromatic  1.396  0.020  1.396
 HQJ  CAC  CAB  aromatic  1.384  0.020  1.384
 HQJ  CAD  CAE  aromatic  1.397  0.020  1.397
 HQJ  CL   CAB  single    1.737  0.020  1.737
 HQJ  CAB  CAG  aromatic  1.386  0.020  1.386
 HQJ  CAE  CAF  aromatic  1.385  0.020  1.385
 HQJ  CAG  CAF  aromatic  1.389  0.020  1.389
 HQJ  CAC  H1   single    0.930  0.020  1.080
 HQJ  CAE  H2   single    0.930  0.020  1.080
 HQJ  CAF  H3   single    0.930  0.020  1.080
 HQJ  CAG  H4   single    0.930  0.020  1.080
 HQJ  CAI  H5   single    0.930  0.020  1.080
 HQJ  CAK  H6   single    0.930  0.020  1.080
 HQJ  NAJ  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
 HQJ  CL   CAB  CAG  119.19  3.000
 HQJ  CAG  CAB  CAC  121.93  3.000
 HQJ  CL   CAB  CAC  118.88  3.000
 HQJ  H1   CAC  CAD  119.93  3.000
 HQJ  H1   CAC  CAB  120.36  3.000
 HQJ  CAD  CAC  CAB  119.72  3.000
 HQJ  CAH  CAD  CAE  121.50  3.000
 HQJ  CAE  CAD  CAC  118.71  3.000
 HQJ  CAH  CAD  CAC  119.80  3.000
 HQJ  H2   CAE  CAF  119.12  3.000
 HQJ  H2   CAE  CAD  120.25  3.000
 HQJ  CAF  CAE  CAD  120.64  3.000
 HQJ  H3   CAF  CAG  119.42  3.000
 HQJ  H3   CAF  CAE  119.72  3.000
 HQJ  CAG  CAF  CAE  120.87  3.000
 HQJ  H4   CAG  CAF  120.93  3.000
 HQJ  H4   CAG  CAB  120.94  3.000
 HQJ  CAF  CAG  CAB  118.14  3.000
 HQJ  NAL  CAH  CAI  109.56  3.000
 HQJ  CAI  CAH  CAD  128.52  3.000
 HQJ  NAL  CAH  CAD  121.92  3.000
 HQJ  H5   CAI  NAJ  122.11  3.000
 HQJ  H5   CAI  CAH  132.51  3.000
 HQJ  NAJ  CAI  CAH  105.38  3.000
 HQJ  H6   CAK  NAL  126.11  3.000
 HQJ  H6   CAK  NAJ  122.49  3.000
 HQJ  NAL  CAK  NAJ  111.40  3.000
 HQJ  H7   NAJ  CAK  126.18  3.000
 HQJ  H7   NAJ  CAI  126.04  3.000
 HQJ  CAK  NAJ  CAI  107.78  3.000
 HQJ  CAK  NAL  CAH  105.89  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
 HQJ  CONST_01  CAH  CAD  CAC  CAB  180.00  0.0  0
 HQJ  CONST_02  CAE  CAD  CAC  CAB    0.00  0.0  0
 HQJ  CONST_03  CAE  CAF  CAG  CAB    0.00  0.0  0
 HQJ  CONST_04  NAL  CAH  CAD  CAC    0.00  0.0  0
 HQJ  CONST_05  CAI  CAH  CAD  CAC  180.00  0.0  0
 HQJ  CONST_06  CAF  CAE  CAD  CAC    0.00  0.0  0
 HQJ  CONST_07  CAF  CAG  CAB  CAC    0.00  0.0  0
 HQJ  CONST_08  CAK  NAL  CAH  CAD  180.00  0.0  0
 HQJ  CONST_09  NAJ  CAI  CAH  CAD  180.00  0.0  0
 HQJ  CONST_10  CAG  CAB  CAC  CAD    0.00  0.0  0
 HQJ  CONST_11  CAG  CAF  CAE  CAD    0.00  0.0  0
 HQJ  CONST_12  NAL  CAH  CAD  CAE  180.00  0.0  0
 HQJ  CONST_13  CAI  CAH  CAD  CAE    0.00  0.0  0
 HQJ  CONST_14  CAH  CAD  CAE  CAF  180.00  0.0  0
 HQJ  CONST_15  NAJ  CAK  NAL  CAH    0.00  0.0  0
 HQJ  CONST_16  CAK  NAJ  CAI  CAH    0.00  0.0  0
 HQJ  CONST_17  NAL  CAK  NAJ  CAI    0.00  0.0  0
 HQJ  CONST_18  CAK  NAL  CAH  CAI    0.00  0.0  0
 HQJ  CONST_19  NAL  CAH  CAI  NAJ    0.00  0.0  0
 HQJ  CONST_20  CL   CAB  CAC  CAD  180.00  0.0  0
 HQJ  CONST_21  CL   CAB  CAG  CAF  180.00  0.0  0
 HQJ  CONST_22  H3   CAF  CAG  CAB  180.00  0.0  0
 HQJ  CONST_23  H2   CAE  CAD  CAC  180.00  0.0  0
 HQJ  CONST_24  H4   CAG  CAB  CAC  180.00  0.0  0
 HQJ  CONST_25  H5   CAI  CAH  CAD    0.00  0.0  0
 HQJ  CONST_26  H1   CAC  CAD  CAE  180.00  0.0  0
 HQJ  CONST_27  H6   CAK  NAL  CAH  180.00  0.0  0
 HQJ  CONST_28  H7   NAJ  CAI  CAH  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
 HQJ  plan-1  CAD  0.020
 HQJ  plan-1  CAH  0.020
 HQJ  plan-1  CAI  0.020
 HQJ  plan-1  CAK  0.020
 HQJ  plan-1  NAJ  0.020
 HQJ  plan-1  NAL  0.020
 HQJ  plan-1  H5   0.020
 HQJ  plan-1  H6   0.020
 HQJ  plan-1  H7   0.020
 HQJ  plan-2  CAB  0.020
 HQJ  plan-2  CAC  0.020
 HQJ  plan-2  CAD  0.020
 HQJ  plan-2  CAE  0.020
 HQJ  plan-2  CAF  0.020
 HQJ  plan-2  CAG  0.020
 HQJ  plan-2  CAH  0.020
 HQJ  plan-2  CL   0.020
 HQJ  plan-2  H1   0.020
 HQJ  plan-2  H2   0.020
 HQJ  plan-2  H3   0.020
 HQJ  plan-2  H4   0.020

