# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:49:33 2021
#   Inital geometry file: a 51 line input string
#   Ligand name: (4-methylphenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(CO)cc1
#
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
 VTG  VTG  '(4-methylphenyl)methanol '  ligand  19  9  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_VTG
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
 VTG  C1   C  CR6   0   0.068  19.7665   0.7488  11.4043
 VTG  C2   C  CR16  0  -0.266  19.2870   2.0370  11.1751
 VTG  C3   C  CR16  0  -0.289  19.2587   2.9762  12.1939
 VTG  C4   C  CR6   0   0.085  19.7111   2.6635  13.4761
 VTG  O1   O  OH1   0  -0.669  20.7137   0.1862   9.3055
 VTG  C7   C  CH2   0  -0.226  19.8040  -0.2587  10.2917
 VTG  C8   C  CH3   0  -0.722  19.6527   3.6729  14.5855
 VTG  C5   C  CR16  0  -0.285  20.1967   1.3787  13.6995
 VTG  C6   C  CR16  0  -0.290  20.2262   0.4372  12.6782
 VTG  H1   H  HCR6  0   0.248  18.9270   2.3125  10.1907
 VTG  H2   H  HCR6  0   0.245  18.8806   3.9710  11.9884
 VTG  H3   H  HOH1  0   0.455  20.6070  -0.3751   8.5316
 VTG  H4   H  HCH2  0   0.211  18.7967  -0.3739   9.8729
 VTG  H5   H  HCH2  0   0.208  20.0921  -1.2368  10.6969
 VTG  H6   H  HCH3  0   0.248  18.7193   3.5860  15.1459
 VTG  H7   H  HCH3  0   0.243  20.4682   3.5343  15.2948
 VTG  H8   H  HCH3  0   0.243  19.7060   4.6920  14.2035
 VTG  H9   H  HCR6  0   0.245  20.5635   1.1074  14.6828
 VTG  H10  H  HCR6  0   0.248  20.6142  -0.5546  12.8801

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
 VTG  O1  C7   single    1.414  0.020  1.414
 VTG  C7  C1   single    1.502  0.020  1.502
 VTG  C2  C1   aromatic  1.394  0.020  1.394
 VTG  C2  C3   aromatic  1.386  0.020  1.386
 VTG  C1  C6   aromatic  1.390  0.020  1.390
 VTG  C3  C4   aromatic  1.395  0.020  1.395
 VTG  C6  C5   aromatic  1.389  0.020  1.389
 VTG  C4  C5   aromatic  1.392  0.020  1.392
 VTG  C4  C8   single    1.501  0.020  1.501
 VTG  C2  H1   single    0.930  0.020  1.080
 VTG  C3  H2   single    0.930  0.020  1.080
 VTG  O1  H3   single    0.850  0.020  0.980
 VTG  C7  H4   single    0.970  0.020  1.090
 VTG  C7  H5   single    0.970  0.020  1.090
 VTG  C8  H6   single    0.970  0.020  1.090
 VTG  C8  H7   single    0.970  0.020  1.090
 VTG  C8  H8   single    0.970  0.020  1.090
 VTG  C5  H9   single    0.930  0.020  1.080
 VTG  C6  H10  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
 VTG  C6   C1  C7  121.37  3.000
 VTG  C6   C1  C2  118.16  3.000
 VTG  C7   C1  C2  120.46  3.000
 VTG  H1   C2  C3  119.26  3.000
 VTG  H1   C2  C1  119.91  3.000
 VTG  C3   C2  C1  120.83  3.000
 VTG  H2   C3  C4  119.54  3.000
 VTG  H2   C3  C2  119.32  3.000
 VTG  C4   C3  C2  121.14  3.000
 VTG  C5   C4  C8  121.05  3.000
 VTG  C8   C4  C3  121.06  3.000
 VTG  C5   C4  C3  117.88  3.000
 VTG  H3   O1  C7  107.83  3.000
 VTG  H5   C7  H4  106.77  3.000
 VTG  H5   C7  O1  111.67  3.000
 VTG  H4   C7  O1  110.96  3.000
 VTG  H5   C7  C1  109.33  3.000
 VTG  H4   C7  C1  109.29  3.000
 VTG  O1   C7  C1  108.77  3.000
 VTG  H8   C8  H7  108.09  3.000
 VTG  H8   C8  H6  107.22  3.000
 VTG  H7   C8  H6  107.19  3.000
 VTG  H8   C8  C4  111.58  3.000
 VTG  H7   C8  C4  111.50  3.000
 VTG  H6   C8  C4  111.04  3.000
 VTG  H9   C5  C6  119.34  3.000
 VTG  H9   C5  C4  119.66  3.000
 VTG  C6   C5  C4  121.00  3.000
 VTG  H10  C6  C5  119.38  3.000
 VTG  H10  C6  C1  119.63  3.000
 VTG  C5   C6  C1  120.99  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
 VTG  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 VTG  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 VTG  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 VTG  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 VTG  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 VTG  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 VTG  CONST_07  C8   C4  C3  C2  180.00   0.0  0
 VTG  CONST_08  C7   C1  C2  C3  180.00   0.0  0
 VTG  CONST_09  C5   C6  C1  C7  180.00   0.0  0
 VTG  CONST_10  C6   C5  C4  C8  180.00   0.0  0
 VTG  CONST_11  H2   C3  C2  C1  180.00   0.0  0
 VTG  CONST_12  H9   C5  C6  C1  180.00   0.0  0
 VTG  CONST_13  H10  C6  C1  C2  180.00   0.0  0
 VTG  CONST_14  H1   C2  C3  C4  180.00   0.0  0
 VTG  Var_01    O1   C7  C1  C2   64.80  30.0  2
 VTG  Var_02    H6   C8  C4  C3   91.94  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
 VTG  plan-1  C1   0.020
 VTG  plan-1  C2   0.020
 VTG  plan-1  C3   0.020
 VTG  plan-1  C4   0.020
 VTG  plan-1  C7   0.020
 VTG  plan-1  C8   0.020
 VTG  plan-1  C5   0.020
 VTG  plan-1  C6   0.020
 VTG  plan-1  H1   0.020
 VTG  plan-1  H2   0.020
 VTG  plan-1  H9   0.020
 VTG  plan-1  H10  0.020

