# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 12:23:37 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 1H-imidazol-2-ylmethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1[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
 BVG  BVG  '1H-imidazol-2-ylmethanol '  ligand  13  7  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BVG
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
 BVG  O7   O  OH1   0  -0.670   2.3645   0.3261   0.5274
 BVG  C6   C  CH2   0  -0.226   1.6032  -0.7019  -0.0638
 BVG  C4   C  CR5   0   0.403   0.1625  -0.3348   0.0274
 BVG  N5   N  N     0  -0.457  -0.8262  -1.1477   0.3067
 BVG  N3   N  NR15  0  -0.586  -0.2896   0.9114  -0.2245
 BVG  C2   C  CR15  0  -0.099  -1.6481   0.8979  -0.0974
 BVG  C1   C  CR15  0  -0.226  -1.9621  -0.3900   0.2272
 BVG  HO7  H  HOH1  0   0.463   3.2842   0.1969   0.2790
 BVG  H61  H  HCH2  0   0.230   1.8761  -0.8420  -1.1175
 BVG  H62  H  HCH2  0   0.223   1.7380  -1.6705   0.4300
 BVG  HN3  H  HNR5  0   0.416   0.2758   1.7140  -0.4522
 BVG  H2   H  HCR5  0   0.282  -2.2512   1.7786  -0.2379
 BVG  H1   H  HCR5  0   0.248  -2.9396  -0.8070   0.4141

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
 BVG  O7  C6   single    1.409  0.020  1.409
 BVG  O7  HO7  single    0.850  0.020  0.980
 BVG  C6  C4   single    1.489  0.020  1.489
 BVG  C6  H61  single    0.970  0.020  1.090
 BVG  C6  H62  single    0.970  0.020  1.090
 BVG  C4  N5   aromatic  1.310  0.020  1.310
 BVG  C4  N3   aromatic  1.349  0.020  1.349
 BVG  N5  C1   aromatic  1.368  0.020  1.368
 BVG  N3  C2   aromatic  1.364  0.020  1.364
 BVG  N3  HN3  single    0.860  0.020  1.020
 BVG  C2  C1   aromatic  1.365  0.020  1.365
 BVG  C2  H2   single    0.930  0.020  1.080
 BVG  C1  H1   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
 BVG  HO7  O7  C6   108.09  3.000
 BVG  H62  C6  H61  106.81  3.000
 BVG  H62  C6  C4   108.02  3.000
 BVG  H61  C6  C4   109.32  3.000
 BVG  H62  C6  O7   112.92  3.000
 BVG  H61  C6  O7   111.20  3.000
 BVG  C4   C6  O7   108.49  3.000
 BVG  N3   C4  N5   111.10  3.000
 BVG  N3   C4  C6   122.70  3.000
 BVG  N5   C4  C6   126.17  3.000
 BVG  C1   N5  C4   105.71  3.000
 BVG  HN3  N3  C2   125.97  3.000
 BVG  HN3  N3  C4   126.14  3.000
 BVG  C2   N3  C4   107.88  3.000
 BVG  H2   C2  C1   132.38  3.000
 BVG  H2   C2  N3   122.51  3.000
 BVG  C1   C2  N3   105.10  3.000
 BVG  H1   C1  C2   127.90  3.000
 BVG  H1   C1  N5   121.88  3.000
 BVG  C2   C1  N5   110.21  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
 BVG  CONST_01  C2   C1  N5  C4     0.00   0.0  0
 BVG  CONST_02  C1   C2  N3  C4     0.00   0.0  0
 BVG  CONST_03  C2   N3  C4  N5     0.00   0.0  0
 BVG  CONST_04  N3   C2  C1  N5     0.00   0.0  0
 BVG  CONST_05  C1   N5  C4  N3     0.00   0.0  0
 BVG  CONST_06  C1   N5  C4  C6   180.00   0.0  0
 BVG  CONST_07  C2   N3  C4  C6   180.00   0.0  0
 BVG  CONST_08  H1   C1  N5  C4   180.00   0.0  0
 BVG  CONST_09  H2   C2  N3  C4   180.00   0.0  0
 BVG  CONST_10  HN3  N3  C4  N5   180.00   0.0  0
 BVG  Var_01    N5   C4  C6  O7  -139.68  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
 BVG  plan-1  C6   0.020
 BVG  plan-1  C4   0.020
 BVG  plan-1  N5   0.020
 BVG  plan-1  N3   0.020
 BVG  plan-1  C2   0.020
 BVG  plan-1  C1   0.020
 BVG  plan-1  HN3  0.020
 BVG  plan-1  H2   0.020
 BVG  plan-1  H1   0.020

