# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:17:40 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: benzimidazol-1-ylmethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCn1cnc2ccccc12
#
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
 7HQ  7HQ  benzimidazol-1-ylmethanol  ligand  19  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7HQ
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
 7HQ  CAI  C  CR16  0  -0.322   2.2427   1.0103  -0.0026
 7HQ  CAK  C  CR16  0  -0.274   2.9534  -0.1761  -0.0198
 7HQ  CAJ  C  CR16  0  -0.275   2.3025  -1.4194  -0.0335
 7HQ  CAF  C  CR16  0  -0.309   0.9217  -1.5141  -0.0308
 7HQ  CAD  C  CR56  0   0.339   0.2155  -0.3155  -0.0158
 7HQ  CAE  C  CR56  0   0.129   0.8499   0.9380   0.0007
 7HQ  NAC  N  N     0  -0.470  -0.0920   1.9380   0.0182
 7HQ  CAG  C  CR15  0   0.105  -1.2393   1.3191   0.0161
 7HQ  NAB  N  NR5   0  -0.534  -1.1265  -0.0347  -0.0099
 7HQ  CAH  C  CH2   0  -0.001  -2.1862  -1.0218   0.0066
 7HQ  OAA  O  OH1   0  -0.656  -3.3733  -0.3626  -0.2857
 7HQ  H1   H  HCR6  0   0.255   2.7488   1.9672   0.0086
 7HQ  H2   H  HCR6  0   0.253   4.0352  -0.1495  -0.0223
 7HQ  H3   H  HCR6  0   0.257   2.8954  -2.3245  -0.0450
 7HQ  H4   H  HCR6  0   0.271   0.4281  -2.4773  -0.0372
 7HQ  H5   H  HCR5  0   0.290  -2.1992   1.8107   0.0305
 7HQ  H6   H  HCH2  0   0.227  -1.9381  -1.7864  -0.7388
 7HQ  H7   H  HCH2  0   0.238  -2.2073  -1.5022   0.9908
 7HQ  H8   H  HOH1  0   0.476  -4.1069  -0.9226  -0.0143

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
 7HQ  OAA  CAH  single    1.389  0.020  1.389
 7HQ  CAJ  CAF  aromatic  1.384  0.020  1.384
 7HQ  CAJ  CAK  aromatic  1.403  0.020  1.403
 7HQ  CAF  CAD  aromatic  1.391  0.020  1.391
 7HQ  CAH  NAB  single    1.448  0.020  1.448
 7HQ  CAK  CAI  aromatic  1.383  0.020  1.383
 7HQ  CAD  NAB  aromatic  1.371  0.020  1.371
 7HQ  CAD  CAE  aromatic  1.405  0.020  1.405
 7HQ  NAB  CAG  aromatic  1.359  0.020  1.359
 7HQ  CAI  CAE  aromatic  1.395  0.020  1.395
 7HQ  CAE  NAC  aromatic  1.374  0.020  1.374
 7HQ  CAG  NAC  aromatic  1.304  0.020  1.304
 7HQ  CAI  H1   single    0.930  0.020  1.080
 7HQ  CAK  H2   single    0.930  0.020  1.080
 7HQ  CAJ  H3   single    0.930  0.020  1.080
 7HQ  CAF  H4   single    0.930  0.020  1.080
 7HQ  CAG  H5   single    0.930  0.020  1.080
 7HQ  CAH  H6   single    0.970  0.020  1.090
 7HQ  CAH  H7   single    0.970  0.020  1.090
 7HQ  OAA  H8   single    0.850  0.020  0.980

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
 7HQ  H1   CAI  CAE  120.84  3.000
 7HQ  H1   CAI  CAK  121.21  3.000
 7HQ  CAE  CAI  CAK  117.95  3.000
 7HQ  H2   CAK  CAJ  119.04  3.000
 7HQ  H2   CAK  CAI  119.51  3.000
 7HQ  CAJ  CAK  CAI  121.45  3.000
 7HQ  H3   CAJ  CAF  119.30  3.000
 7HQ  H3   CAJ  CAK  119.15  3.000
 7HQ  CAF  CAJ  CAK  121.56  3.000
 7HQ  H4   CAF  CAD  122.36  3.000
 7HQ  H4   CAF  CAJ  121.06  3.000
 7HQ  CAD  CAF  CAJ  116.58  3.000
 7HQ  NAB  CAD  CAE  105.02  3.000
 7HQ  CAE  CAD  CAF  122.65  3.000
 7HQ  NAB  CAD  CAF  132.33  3.000
 7HQ  NAC  CAE  CAD  109.88  3.000
 7HQ  NAC  CAE  CAI  130.31  3.000
 7HQ  CAD  CAE  CAI  119.81  3.000
 7HQ  CAG  NAC  CAE  104.94  3.000
 7HQ  H5   CAG  NAB  121.89  3.000
 7HQ  H5   CAG  NAC  124.53  3.000
 7HQ  NAB  CAG  NAC  113.58  3.000
 7HQ  CAH  NAB  CAG  128.18  3.000
 7HQ  CAG  NAB  CAD  106.59  3.000
 7HQ  CAH  NAB  CAD  125.21  3.000
 7HQ  H7   CAH  H6   108.03  3.000
 7HQ  H7   CAH  OAA  112.38  3.000
 7HQ  H6   CAH  OAA  112.42  3.000
 7HQ  H7   CAH  NAB  108.86  3.000
 7HQ  H6   CAH  NAB  107.58  3.000
 7HQ  OAA  CAH  NAB  107.42  3.000
 7HQ  H8   OAA  CAH  108.43  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
 7HQ  CONST_01  CAF  CAJ  CAK  CAI     0.00   0.0  0
 7HQ  CONST_02  CAF  CAD  CAE  CAI     0.00   0.0  0
 7HQ  CONST_03  NAB  CAD  CAE  CAI   180.00   0.0  0
 7HQ  CONST_04  CAG  NAC  CAE  CAI   180.00   0.0  0
 7HQ  CONST_05  CAD  CAF  CAJ  CAK     0.00   0.0  0
 7HQ  CONST_06  CAD  CAE  CAI  CAK     0.00   0.0  0
 7HQ  CONST_07  NAC  CAE  CAI  CAK   180.00   0.0  0
 7HQ  CONST_08  NAB  CAD  CAF  CAJ   180.00   0.0  0
 7HQ  CONST_09  CAE  CAD  CAF  CAJ     0.00   0.0  0
 7HQ  CONST_10  CAE  CAI  CAK  CAJ     0.00   0.0  0
 7HQ  CONST_11  CAG  NAB  CAD  CAF   180.00   0.0  0
 7HQ  CONST_12  NAC  CAE  CAD  CAF   180.00   0.0  0
 7HQ  CONST_13  NAC  CAG  NAB  CAD     0.00   0.0  0
 7HQ  CONST_14  CAG  NAC  CAE  CAD     0.00   0.0  0
 7HQ  CONST_15  CAG  NAB  CAD  CAE     0.00   0.0  0
 7HQ  CONST_16  NAB  CAG  NAC  CAE     0.00   0.0  0
 7HQ  CONST_17  NAB  CAD  CAE  NAC     0.00   0.0  0
 7HQ  CONST_18  CAH  NAB  CAD  CAF     0.00   0.0  0
 7HQ  CONST_19  CAH  NAB  CAD  CAE   180.00   0.0  0
 7HQ  CONST_20  CAH  NAB  CAG  NAC   180.00   0.0  0
 7HQ  CONST_21  H3   CAJ  CAK  CAI   180.00   0.0  0
 7HQ  CONST_22  H4   CAF  CAJ  CAK   180.00   0.0  0
 7HQ  CONST_23  H1   CAI  CAK  CAJ   180.00   0.0  0
 7HQ  CONST_24  H2   CAK  CAJ  CAF   180.00   0.0  0
 7HQ  CONST_25  H5   CAG  NAB  CAD   180.00   0.0  0
 7HQ  Var_01    OAA  CAH  NAB  CAD  -167.21  30.0  1

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
 7HQ  plan-1  CAI  0.020
 7HQ  plan-1  CAK  0.020
 7HQ  plan-1  CAJ  0.020
 7HQ  plan-1  CAF  0.020
 7HQ  plan-1  CAD  0.020
 7HQ  plan-1  CAE  0.020
 7HQ  plan-1  NAC  0.020
 7HQ  plan-1  CAG  0.020
 7HQ  plan-1  NAB  0.020
 7HQ  plan-1  CAH  0.020
 7HQ  plan-1  H1   0.020
 7HQ  plan-1  H2   0.020
 7HQ  plan-1  H3   0.020
 7HQ  plan-1  H4   0.020
 7HQ  plan-1  H5   0.020

