# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 19:31:39 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 5-(4-chlorophenyl)-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)c2[nH]cnc2
#
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
 CPZ  CPZ  5-(4-chlorophenyl)-1H-imidazole  ligand  19  12  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CPZ
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
 CPZ  C11  C   CR16  0  -0.331   0.8384  -0.4371   0.5887
 CPZ  C10  C   CR16  0  -0.191   0.8077  -0.4291   1.9721
 CPZ  C9   C   CR6   0  -0.057   1.8165  -1.0685   2.6776
 CPZ  C8   C   CR16  0  -0.194   2.8521  -1.7064   2.0142
 CPZ  C7   C   CR16  0  -0.318   2.8772  -1.6983   0.6287
 CPZ  C6   C   CR6   0   0.089   1.8732  -1.0668  -0.1076
 CPZ  C4   C   CR5   0   0.300   1.8905  -1.0426  -1.5627
 CPZ  C2   C   CR15  0  -0.252   1.3074  -0.1862  -2.4650
 CPZ  N1   N   N     0  -0.434   1.6193  -0.5456  -3.7410
 CPZ  C5   C   CR15  0   0.086   2.3808  -1.6050  -3.6278
 CPZ  N3   N   NR15  0  -0.627   2.5778  -1.9375  -2.3388
 CPZ  CL   CL  CL    0  -0.127   1.7790  -1.0701   4.4095
 CPZ  H11  H   HCR6  0   0.264   0.0341   0.0427   0.0465
 CPZ  H10  H   HCR6  0   0.283  -0.0030   0.0612   2.4934
 CPZ  H8   H   HCR6  0   0.284   3.6410  -2.1988   2.5659
 CPZ  H7   H   HCR6  0   0.259   3.7082  -2.1807   0.1302
 CPZ  H2   H   HCR5  0   0.260   0.6978   0.6793  -2.2508
 CPZ  H5   H   HCR5  0   0.282   2.8092  -2.1715  -4.4400
 CPZ  HN3  H   HNR5  0   0.423   3.0912  -2.7442  -2.0189

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
 CPZ  C11  C10  aromatic  1.384  0.020  1.384
 CPZ  C11  C6   aromatic  1.397  0.020  1.397
 CPZ  C11  H11  single    0.930  0.020  1.080
 CPZ  C10  C9   aromatic  1.387  0.020  1.387
 CPZ  C10  H10  single    0.930  0.020  1.080
 CPZ  C9   C8   aromatic  1.385  0.020  1.385
 CPZ  C9   CL   single    1.732  0.020  1.732
 CPZ  C8   C7   aromatic  1.386  0.020  1.386
 CPZ  C8   H8   single    0.930  0.020  1.080
 CPZ  C7   C6   aromatic  1.396  0.020  1.396
 CPZ  C7   H7   single    0.930  0.020  1.080
 CPZ  C6   C4   single    1.455  0.020  1.455
 CPZ  C4   C2   aromatic  1.374  0.020  1.374
 CPZ  C4   N3   aromatic  1.369  0.020  1.369
 CPZ  C2   N1   aromatic  1.362  0.020  1.362
 CPZ  C2   H2   single    0.930  0.020  1.080
 CPZ  N1   C5   aromatic  1.310  0.020  1.310
 CPZ  C5   N3   aromatic  1.346  0.020  1.346
 CPZ  C5   H5   single    0.930  0.020  1.080
 CPZ  N3   HN3  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
 CPZ  H11  C11  C6   120.04  3.000
 CPZ  H11  C11  C10  118.80  3.000
 CPZ  C6   C11  C10  121.15  3.000
 CPZ  H10  C10  C9   120.60  3.000
 CPZ  H10  C10  C11  120.08  3.000
 CPZ  C9   C10  C11  119.32  3.000
 CPZ  CL   C9   C8   119.64  3.000
 CPZ  CL   C9   C10  119.55  3.000
 CPZ  C8   C9   C10  120.82  3.000
 CPZ  H8   C8   C7   119.97  3.000
 CPZ  H8   C8   C9   120.71  3.000
 CPZ  C7   C8   C9   119.32  3.000
 CPZ  H7   C7   C6   120.72  3.000
 CPZ  H7   C7   C8   118.15  3.000
 CPZ  C6   C7   C8   121.12  3.000
 CPZ  C4   C6   C7   121.75  3.000
 CPZ  C4   C6   C11  119.97  3.000
 CPZ  C7   C6   C11  118.28  3.000
 CPZ  N3   C4   C2   104.37  3.000
 CPZ  N3   C4   C6   124.17  3.000
 CPZ  C2   C4   C6   131.44  3.000
 CPZ  H2   C2   N1   121.77  3.000
 CPZ  H2   C2   C4   127.51  3.000
 CPZ  N1   C2   C4   110.71  3.000
 CPZ  C5   N1   C2   105.41  3.000
 CPZ  H5   C5   N3   122.22  3.000
 CPZ  H5   C5   N1   126.20  3.000
 CPZ  N3   C5   N1   111.58  3.000
 CPZ  HN3  N3   C5   125.18  3.000
 CPZ  HN3  N3   C4   126.77  3.000
 CPZ  C5   N3   C4   107.93  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
 CPZ  CONST_01  C8   C9   C10  C11    0.00  0.0  0
 CPZ  CONST_02  C8   C7   C6   C11    0.00  0.0  0
 CPZ  CONST_05  C7   C6   C11  C10    0.00  0.0  0
 CPZ  CONST_06  C4   C6   C11  C10  180.00  0.0  0
 CPZ  CONST_07  C7   C8   C9   C10    0.00  0.0  0
 CPZ  CONST_08  C6   C11  C10  C9     0.00  0.0  0
 CPZ  CONST_09  C6   C7   C8   C9     0.00  0.0  0
 CPZ  CONST_10  C4   C6   C7   C8   180.00  0.0  0
 CPZ  CONST_13  N1   C2   C4   C6   180.00  0.0  0
 CPZ  CONST_14  C5   N3   C4   C6   180.00  0.0  0
 CPZ  CONST_15  C5   N1   C2   C4     0.00  0.0  0
 CPZ  CONST_16  N1   C5   N3   C4     0.00  0.0  0
 CPZ  CONST_17  C5   N3   C4   C2     0.00  0.0  0
 CPZ  CONST_18  N3   C5   N1   C2     0.00  0.0  0
 CPZ  CONST_19  N3   C4   C2   N1     0.00  0.0  0
 CPZ  CONST_20  CL   C9   C10  C11  180.00  0.0  0
 CPZ  CONST_21  CL   C9   C8   C7   180.00  0.0  0
 CPZ  CONST_22  H7   C7   C6   C11  180.00  0.0  0
 CPZ  CONST_23  H8   C8   C9   C10  180.00  0.0  0
 CPZ  CONST_24  H11  C11  C10  C9   180.00  0.0  0
 CPZ  CONST_25  H10  C10  C9   C8   180.00  0.0  0
 CPZ  CONST_26  H2   C2   C4   C6     0.00  0.0  0
 CPZ  CONST_27  HN3  N3   C4   C6     0.00  0.0  0
 CPZ  CONST_28  H5   C5   N3   C4   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
 CPZ  plan-1  C6   0.020
 CPZ  plan-1  C4   0.020
 CPZ  plan-1  C2   0.020
 CPZ  plan-1  N1   0.020
 CPZ  plan-1  C5   0.020
 CPZ  plan-1  N3   0.020
 CPZ  plan-1  H2   0.020
 CPZ  plan-1  H5   0.020
 CPZ  plan-1  HN3  0.020
 CPZ  plan-2  C11  0.020
 CPZ  plan-2  C10  0.020
 CPZ  plan-2  C9   0.020
 CPZ  plan-2  C8   0.020
 CPZ  plan-2  C7   0.020
 CPZ  plan-2  C6   0.020
 CPZ  plan-2  C4   0.020
 CPZ  plan-2  CL   0.020
 CPZ  plan-2  H11  0.020
 CPZ  plan-2  H10  0.020
 CPZ  plan-2  H8   0.020
 CPZ  plan-2  H7   0.020

