# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 19:53:21 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1-(4-chlorophenyl)-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)n2ccnc2
#
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
 1CI  1CI  1-(4-chlorophenyl)-1H-imidazole  ligand  19  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1CI
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
 1CI  C11  C   CR16  0  -0.302  -0.1329  -1.1765  -0.2965
 1CI  C10  C   CR16  0  -0.204  -1.5181  -1.1997  -0.3099
 1CI  C9   C   CR6   0  -0.045  -2.2218  -0.0365  -0.0408
 1CI  CL   CL  CL    0  -0.120  -3.9521  -0.0593  -0.0722
 1CI  C8   C   CR16  0  -0.204  -1.5592   1.1455   0.2513
 1CI  C7   C   CR16  0  -0.300  -0.1745   1.1594   0.2832
 1CI  C6   C   CR6   0   0.371   0.5405   0.0005   0.0071
 1CI  N1   N   NR5   0  -0.527   1.9486   0.0192   0.0327
 1CI  C5   C   CR15  0  -0.115   2.7660   1.0351  -0.3978
 1CI  C4   C   CR15  0  -0.212   4.0361   0.6030  -0.1641
 1CI  N3   N   N     0  -0.444   4.0190  -0.6428   0.4014
 1CI  C2   C   CR15  0   0.090   2.7598  -0.9631   0.5045
 1CI  H11  H   HCR6  0   0.290   0.4137  -2.0780  -0.5400
 1CI  H10  H   HCR6  0   0.290  -2.0386  -2.1172  -0.5469
 1CI  H8   H   HCR6  0   0.290  -2.1115   2.0494   0.4679
 1CI  H7   H   HCR6  0   0.290   0.3398   2.0757   0.5413
 1CI  H5   H   HCR5  0   0.301   2.3813   1.9373  -0.8422
 1CI  H4   H   HCR5  0   0.259   4.9577   1.1213  -0.3784
 1CI  H2   H   HCR5  0   0.291   2.3686  -1.8748   0.9298

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
 1CI  C11  C10  aromatic  1.385  0.020  1.385
 1CI  C11  C6   aromatic  1.390  0.020  1.390
 1CI  C11  H11  single    0.930  0.020  1.080
 1CI  C10  C9   aromatic  1.386  0.020  1.386
 1CI  C10  H10  single    0.930  0.020  1.080
 1CI  C9   CL   single    1.731  0.020  1.731
 1CI  C9   C8   aromatic  1.386  0.020  1.386
 1CI  C8   C7   aromatic  1.385  0.020  1.385
 1CI  C8   H8   single    0.930  0.020  1.080
 1CI  C7   C6   aromatic  1.389  0.020  1.389
 1CI  C7   H7   single    0.930  0.020  1.080
 1CI  C6   N1   single    1.408  0.020  1.408
 1CI  N1   C5   aromatic  1.373  0.020  1.373
 1CI  N1   C2   aromatic  1.359  0.020  1.359
 1CI  C5   C4   aromatic  1.362  0.020  1.362
 1CI  C5   H5   single    0.930  0.020  1.080
 1CI  C4   N3   aromatic  1.368  0.020  1.368
 1CI  C4   H4   single    0.930  0.020  1.080
 1CI  N3   C2   aromatic  1.303  0.020  1.303
 1CI  C2   H2   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
 1CI  H11  C11  C6   120.67  3.000
 1CI  H11  C11  C10  119.27  3.000
 1CI  C6   C11  C10  120.05  3.000
 1CI  H10  C10  C9   120.69  3.000
 1CI  H10  C10  C11  119.85  3.000
 1CI  C9   C10  C11  119.45  3.000
 1CI  C8   C9   CL   119.53  3.000
 1CI  C8   C9   C10  120.93  3.000
 1CI  CL   C9   C10  119.54  3.000
 1CI  H8   C8   C7   119.84  3.000
 1CI  H8   C8   C9   120.73  3.000
 1CI  C7   C8   C9   119.42  3.000
 1CI  H7   C7   C6   120.61  3.000
 1CI  H7   C7   C8   119.28  3.000
 1CI  C6   C7   C8   120.10  3.000
 1CI  N1   C6   C7   119.99  3.000
 1CI  N1   C6   C11  119.98  3.000
 1CI  C7   C6   C11  120.04  3.000
 1CI  C2   N1   C5   106.76  3.000
 1CI  C2   N1   C6   126.42  3.000
 1CI  C5   N1   C6   126.82  3.000
 1CI  H5   C5   C4   132.06  3.000
 1CI  H5   C5   N1   122.45  3.000
 1CI  C4   C5   N1   105.46  3.000
 1CI  H4   C4   N3   122.02  3.000
 1CI  H4   C4   C5   127.60  3.000
 1CI  N3   C4   C5   110.37  3.000
 1CI  C2   N3   C4   105.58  3.000
 1CI  H2   C2   N3   126.08  3.000
 1CI  H2   C2   N1   122.08  3.000
 1CI  N3   C2   N1   111.82  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
 1CI  CONST_01  C8   C9   C10  C11    0.00  0.0  0
 1CI  CONST_02  C8   C7   C6   C11    0.00  0.0  0
 1CI  CONST_05  C7   C6   C11  C10    0.00  0.0  0
 1CI  CONST_06  N1   C6   C11  C10  180.00  0.0  0
 1CI  CONST_07  C7   C8   C9   C10    0.00  0.0  0
 1CI  CONST_08  C6   C11  C10  C9     0.00  0.0  0
 1CI  CONST_09  C6   C7   C8   C9     0.00  0.0  0
 1CI  CONST_10  N1   C6   C7   C8   180.00  0.0  0
 1CI  CONST_13  C4   C5   N1   C6   180.00  0.0  0
 1CI  CONST_14  N3   C2   N1   C6   180.00  0.0  0
 1CI  CONST_15  N3   C4   C5   N1     0.00  0.0  0
 1CI  CONST_16  C4   N3   C2   N1     0.00  0.0  0
 1CI  CONST_17  N3   C2   N1   C5     0.00  0.0  0
 1CI  CONST_18  C2   N3   C4   C5     0.00  0.0  0
 1CI  CONST_19  C2   N1   C5   C4     0.00  0.0  0
 1CI  CONST_20  CL   C9   C10  C11  180.00  0.0  0
 1CI  CONST_21  C7   C8   C9   CL   180.00  0.0  0
 1CI  CONST_22  H7   C7   C6   C11  180.00  0.0  0
 1CI  CONST_23  H8   C8   C9   C10  180.00  0.0  0
 1CI  CONST_24  H11  C11  C10  C9   180.00  0.0  0
 1CI  CONST_25  H10  C10  C9   C8   180.00  0.0  0
 1CI  CONST_26  H5   C5   N1   C6     0.00  0.0  0
 1CI  CONST_27  H2   C2   N1   C6     0.00  0.0  0
 1CI  CONST_28  H4   C4   C5   N1   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
 1CI  plan-1  C6   0.020
 1CI  plan-1  N1   0.020
 1CI  plan-1  C5   0.020
 1CI  plan-1  C4   0.020
 1CI  plan-1  N3   0.020
 1CI  plan-1  C2   0.020
 1CI  plan-1  H5   0.020
 1CI  plan-1  H4   0.020
 1CI  plan-1  H2   0.020
 1CI  plan-2  C11  0.020
 1CI  plan-2  C10  0.020
 1CI  plan-2  C9   0.020
 1CI  plan-2  CL   0.020
 1CI  plan-2  C8   0.020
 1CI  plan-2  C7   0.020
 1CI  plan-2  C6   0.020
 1CI  plan-2  N1   0.020
 1CI  plan-2  H11  0.020
 1CI  plan-2  H10  0.020
 1CI  plan-2  H8   0.020
 1CI  plan-2  H7   0.020

