# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:34:35 2021
#   Inital geometry file: a 49 line input string
#   Ligand name: 1-fluoro-3,5-dimethylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(F)c1
#
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
 V7M  V7M  1-fluoro-3,5-dimethylbenzene  ligand  18  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_V7M
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
 V7M  C1  C  CH3   0  -0.723  14.8474  -5.7405  82.3551
 V7M  C2  C  CR6   0   0.131  14.4311  -4.3080  82.5191
 V7M  C3  C  CR16  0  -0.360  13.5729  -3.7088  81.5998
 V7M  C4  C  CR6   0   0.129  13.1934  -2.3741  81.7133
 V7M  C5  C  CH3   0  -0.720  12.2396  -1.7618  80.7295
 V7M  C6  C  CR16  0  -0.477  13.6899  -1.6202  82.7745
 V7M  C7  C  CR6   0   0.554  14.5374  -2.2257  83.6797
 V7M  C8  C  CR16  0  -0.478  14.9189  -3.5488  83.5793
 V7M  F9  F  F     0  -0.321  15.0136  -1.4959  84.7049
 V7M  H1  H  HCH3  0   0.252  15.6892  -5.8219  81.6639
 V7M  H2  H  HCH3  0   0.246  15.1605  -6.1792  83.3015
 V7M  H3  H  HCH3  0   0.247  14.0374  -6.3470  81.9508
 V7M  H4  H  HCR6  0   0.243  13.1872  -4.2990  80.7758
 V7M  H5  H  HCH3  0   0.252  11.2073  -1.8806  81.0650
 V7M  H6  H  HCH3  0   0.246  12.4201  -0.6944  80.6064
 V7M  H7  H  HCH3  0   0.246  12.3186  -2.2347  79.7512
 V7M  H8  H  HCR6  0   0.267  13.4167  -0.5789  82.8959
 V7M  H9  H  HCR6  0   0.267  15.5846  -3.9830  84.3151

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
 V7M  C5  C4  single    1.501  0.020  1.501
 V7M  C3  C4  aromatic  1.392  0.020  1.392
 V7M  C3  C2  aromatic  1.393  0.020  1.393
 V7M  C4  C6  aromatic  1.393  0.020  1.393
 V7M  C1  C2  single    1.501  0.020  1.501
 V7M  C2  C8  aromatic  1.392  0.020  1.392
 V7M  C6  C7  aromatic  1.380  0.020  1.380
 V7M  C8  C7  aromatic  1.381  0.020  1.381
 V7M  C7  F9  single    1.345  0.020  1.345
 V7M  C1  H1  single    0.970  0.020  1.090
 V7M  C1  H2  single    0.970  0.020  1.090
 V7M  C1  H3  single    0.970  0.020  1.090
 V7M  C3  H4  single    0.930  0.020  1.080
 V7M  C5  H5  single    0.970  0.020  1.090
 V7M  C5  H6  single    0.970  0.020  1.090
 V7M  C5  H7  single    0.970  0.020  1.090
 V7M  C6  H8  single    0.930  0.020  1.080
 V7M  C8  H9  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
 V7M  H3  C1  H2  108.17  3.000
 V7M  H3  C1  H1  107.25  3.000
 V7M  H2  C1  H1  107.35  3.000
 V7M  H3  C1  C2  111.45  3.000
 V7M  H2  C1  C2  111.67  3.000
 V7M  H1  C1  C2  110.74  3.000
 V7M  C8  C2  C3  118.93  3.000
 V7M  C8  C2  C1  120.43  3.000
 V7M  C3  C2  C1  120.62  3.000
 V7M  H4  C3  C4  119.12  3.000
 V7M  H4  C3  C2  119.11  3.000
 V7M  C4  C3  C2  121.77  3.000
 V7M  C6  C4  C5  120.33  3.000
 V7M  C6  C4  C3  118.93  3.000
 V7M  C5  C4  C3  120.73  3.000
 V7M  H7  C5  H6  108.17  3.000
 V7M  H7  C5  H5  107.29  3.000
 V7M  H6  C5  H5  107.33  3.000
 V7M  H7  C5  C4  111.44  3.000
 V7M  H6  C5  C4  111.62  3.000
 V7M  H5  C5  C4  110.79  3.000
 V7M  H8  C6  C7  120.20  3.000
 V7M  H8  C6  C4  121.04  3.000
 V7M  C7  C6  C4  118.76  3.000
 V7M  F9  C7  C8  118.52  3.000
 V7M  F9  C7  C6  118.63  3.000
 V7M  C8  C7  C6  122.85  3.000
 V7M  H9  C8  C7  120.30  3.000
 V7M  H9  C8  C2  120.94  3.000
 V7M  C7  C8  C2  118.76  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
 V7M  CONST_01  C6  C4  C3  C2    0.00   0.0  0
 V7M  CONST_02  C6  C7  C8  C2    0.00   0.0  0
 V7M  CONST_03  C7  C6  C4  C3    0.00   0.0  0
 V7M  CONST_04  C7  C8  C2  C3    0.00   0.0  0
 V7M  CONST_05  C8  C2  C3  C4    0.00   0.0  0
 V7M  CONST_06  C8  C7  C6  C4    0.00   0.0  0
 V7M  CONST_07  C4  C3  C2  C1  180.00   0.0  0
 V7M  CONST_08  C7  C8  C2  C1  180.00   0.0  0
 V7M  CONST_09  C5  C4  C3  C2  180.00   0.0  0
 V7M  CONST_10  F9  C7  C8  C2  180.00   0.0  0
 V7M  CONST_11  F9  C7  C6  C4  180.00   0.0  0
 V7M  CONST_12  C7  C6  C4  C5  180.00   0.0  0
 V7M  CONST_13  H8  C6  C4  C3  180.00   0.0  0
 V7M  CONST_14  H9  C8  C2  C3  180.00   0.0  0
 V7M  CONST_15  H4  C3  C4  C6  180.00   0.0  0
 V7M  Var_01    H5  C5  C4  C3   89.80  30.0  2
 V7M  Var_02    H1  C1  C2  C3   83.50  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
 V7M  plan-1  C1  0.020
 V7M  plan-1  C2  0.020
 V7M  plan-1  C3  0.020
 V7M  plan-1  C4  0.020
 V7M  plan-1  C5  0.020
 V7M  plan-1  C6  0.020
 V7M  plan-1  C7  0.020
 V7M  plan-1  C8  0.020
 V7M  plan-1  F9  0.020
 V7M  plan-1  H4  0.020
 V7M  plan-1  H8  0.020
 V7M  plan-1  H9  0.020

