# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 00:17:21 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 4-methyl-2-phenyl-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c[nH]c(n1)c2ccccc2
#
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
 7VP  7VP  4-methyl-2-phenyl-1H-imidazole  ligand  22  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7VP
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
 7VP  C01   C  CH3   0  -0.742   3.9408  -1.0268   0.0298
 7VP  C02   C  CR5   0   0.134   2.7024  -0.2002   0.0129
 7VP  C03   C  CR15  0  -0.136   2.5882   1.1637  -0.0049
 7VP  N04   N  NR15  0  -0.636   1.2486   1.4210  -0.0142
 7VP  C05   C  CR5   0   0.453   0.5985   0.2360  -0.0019
 7VP  C06   C  CR6   0   0.044  -0.8546   0.0882  -0.0050
 7VP  C07   C  CR16  0  -0.309  -1.7145   1.1876  -0.0286
 7VP  C08   C  CR16  0  -0.237  -3.0897   1.0066  -0.0307
 7VP  C09   C  CR16  0  -0.265  -3.6301  -0.2718  -0.0095
 7VP  C10   C  CR16  0  -0.237  -2.7811  -1.3719   0.0143
 7VP  C11   C  CR16  0  -0.298  -1.4075  -1.1947   0.0167
 7VP  N12   N  N     0  -0.470   1.4580  -0.7590   0.0148
 7VP  H013  H  HCH3  0   0.240   3.9800  -1.6648   0.9143
 7VP  H012  H  HCH3  0   0.240   3.9948  -1.6799  -0.8430
 7VP  H011  H  HCH3  0   0.240   4.8312  -0.3999   0.0315
 7VP  H031  H  HCR5  0   0.284   3.3248   1.9491  -0.0124
 7VP  H041  H  HNR5  0   0.420   0.8398   2.3416  -0.0291
 7VP  H071  H  HCR6  0   0.242  -1.3287   2.1993  -0.0470
 7VP  H081  H  HCR6  0   0.261  -3.7410   1.8705  -0.0488
 7VP  H091  H  HCR6  0   0.259  -4.7033  -0.4094  -0.0112
 7VP  H101  H  HCR6  0   0.259  -3.1904  -2.3738   0.0312
 7VP  H111  H  HCR6  0   0.253  -0.7505  -2.0540   0.0360

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
 7VP  C08  C07   aromatic  1.387  0.020  1.387
 7VP  C08  C09   aromatic  1.388  0.020  1.388
 7VP  C07  C06   aromatic  1.396  0.020  1.396
 7VP  C09  C10   aromatic  1.390  0.020  1.390
 7VP  N12  C05   aromatic  1.315  0.020  1.315
 7VP  N12  C02   aromatic  1.364  0.020  1.364
 7VP  C06  C05   single    1.461  0.020  1.461
 7VP  C06  C11   aromatic  1.397  0.020  1.397
 7VP  C10  C11   aromatic  1.385  0.020  1.385
 7VP  C01  C02   single    1.489  0.020  1.489
 7VP  C05  N04   aromatic  1.352  0.020  1.352
 7VP  C02  C03   aromatic  1.369  0.020  1.369
 7VP  N04  C03   aromatic  1.364  0.020  1.364
 7VP  C01  H013  single    0.970  0.020  1.090
 7VP  C01  H012  single    0.970  0.020  1.090
 7VP  C01  H011  single    0.970  0.020  1.090
 7VP  C03  H031  single    0.930  0.020  1.080
 7VP  N04  H041  single    0.860  0.020  1.020
 7VP  C07  H071  single    0.930  0.020  1.080
 7VP  C08  H081  single    0.930  0.020  1.080
 7VP  C09  H091  single    0.930  0.020  1.080
 7VP  C10  H101  single    0.930  0.020  1.080
 7VP  C11  H111  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
 7VP  H011  C01  H012  107.77  3.000
 7VP  H011  C01  H013  107.81  3.000
 7VP  H012  C01  H013  107.25  3.000
 7VP  H011  C01  C02   111.13  3.000
 7VP  H012  C01  C02   111.36  3.000
 7VP  H013  C01  C02   111.33  3.000
 7VP  N12   C02  C03   109.39  3.000
 7VP  C03   C02  C01   128.52  3.000
 7VP  N12   C02  C01   122.09  3.000
 7VP  H031  C03  N04   122.29  3.000
 7VP  H031  C03  C02   132.05  3.000
 7VP  N04   C03  C02   105.66  3.000
 7VP  H041  N04  C05   127.31  3.000
 7VP  H041  N04  C03   124.81  3.000
 7VP  C05   N04  C03   107.88  3.000
 7VP  N12   C05  C06   125.01  3.000
 7VP  C06   C05  N04   124.55  3.000
 7VP  N12   C05  N04   110.44  3.000
 7VP  C11   C06  C07   118.67  3.000
 7VP  C11   C06  C05   119.11  3.000
 7VP  C07   C06  C05   122.22  3.000
 7VP  H071  C07  C08   118.37  3.000
 7VP  H071  C07  C06   121.10  3.000
 7VP  C08   C07  C06   120.53  3.000
 7VP  H081  C08  C09   120.08  3.000
 7VP  H081  C08  C07   119.51  3.000
 7VP  C09   C08  C07   120.40  3.000
 7VP  H091  C09  C10   120.36  3.000
 7VP  H091  C09  C08   120.21  3.000
 7VP  C10   C09  C08   119.44  3.000
 7VP  H101  C10  C11   119.57  3.000
 7VP  H101  C10  C09   120.12  3.000
 7VP  C11   C10  C09   120.31  3.000
 7VP  H111  C11  C10   120.04  3.000
 7VP  H111  C11  C06   119.30  3.000
 7VP  C10   C11  C06   120.66  3.000
 7VP  C05   N12  C02   106.63  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
 7VP  CONST_01  C06   C05  N12  C02  180.00   0.0  0
 7VP  CONST_02  N04   C05  N12  C02    0.00   0.0  0
 7VP  CONST_03  C05   N04  C03  C02    0.00   0.0  0
 7VP  CONST_04  C05   N12  C02  C03    0.00   0.0  0
 7VP  CONST_05  N12   C05  N04  C03    0.00   0.0  0
 7VP  CONST_06  C06   C05  N04  C03  180.00   0.0  0
 7VP  CONST_07  C07   C06  C05  N04    0.00   0.0  0
 7VP  CONST_08  C11   C06  C05  N04  180.00   0.0  0
 7VP  CONST_09  N12   C02  C03  N04    0.00   0.0  0
 7VP  CONST_10  C08   C07  C06  C05  180.00   0.0  0
 7VP  CONST_11  C10   C11  C06  C05  180.00   0.0  0
 7VP  CONST_12  C09   C08  C07  C06    0.00   0.0  0
 7VP  CONST_13  C09   C10  C11  C06    0.00   0.0  0
 7VP  CONST_14  C10   C09  C08  C07    0.00   0.0  0
 7VP  CONST_15  N12   C05  C06  C07  180.00   0.0  0
 7VP  CONST_16  C10   C11  C06  C07    0.00   0.0  0
 7VP  CONST_17  C11   C06  C07  C08    0.00   0.0  0
 7VP  CONST_18  C11   C10  C09  C08    0.00   0.0  0
 7VP  CONST_19  N12   C05  C06  C11    0.00   0.0  0
 7VP  CONST_20  C05   N12  C02  C01  180.00   0.0  0
 7VP  CONST_21  N04   C03  C02  C01  180.00   0.0  0
 7VP  CONST_22  H041  N04  C03  C02  180.00   0.0  0
 7VP  CONST_23  H071  C07  C06  C05    0.00   0.0  0
 7VP  CONST_24  H111  C11  C06  C05    0.00   0.0  0
 7VP  CONST_25  H031  C03  N04  C05  180.00   0.0  0
 7VP  CONST_26  H081  C08  C07  C06  180.00   0.0  0
 7VP  CONST_27  H101  C10  C11  C06  180.00   0.0  0
 7VP  CONST_28  H091  C09  C08  C07  180.00   0.0  0
 7VP  Var_01    H013  C01  C02  C03  120.48  30.0  2

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
 7VP  plan-1  C01   0.020
 7VP  plan-1  C02   0.020
 7VP  plan-1  C03   0.020
 7VP  plan-1  N04   0.020
 7VP  plan-1  C05   0.020
 7VP  plan-1  C06   0.020
 7VP  plan-1  N12   0.020
 7VP  plan-1  H031  0.020
 7VP  plan-1  H041  0.020
 7VP  plan-2  C05   0.020
 7VP  plan-2  C06   0.020
 7VP  plan-2  C07   0.020
 7VP  plan-2  C08   0.020
 7VP  plan-2  C09   0.020
 7VP  plan-2  C10   0.020
 7VP  plan-2  C11   0.020
 7VP  plan-2  H071  0.020
 7VP  plan-2  H081  0.020
 7VP  plan-2  H091  0.020
 7VP  plan-2  H101  0.020
 7VP  plan-2  H111  0.020

