# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 20:55:45 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 5-fluoranyl-2-methyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(F)cc1C(O)=O
#
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
 9TZ  9TZ  '5-fluoranyl-2-methyl-benzoic acid'  ligand  17  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9TZ
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
 9TZ  C4  C  C1     0  -0.290   0.9527   1.8116   0.0541
 9TZ  C5  C  C      0   0.070  -0.3361   1.2768   0.0282
 9TZ  C6  C  C      0  -0.109  -0.4764  -0.1200  -0.0234
 9TZ  C7  C  CH3    0  -0.703  -1.4965   2.2326   0.0828
 9TZ  C8  C  C      0   0.381  -1.8246  -0.8374  -0.0728
 9TZ  C3  C  C1     0  -0.407   2.0906   1.0198   0.0066
 9TZ  C1  C  C1     0  -0.446   0.6650  -0.9210  -0.0440
 9TZ  C2  C  C      0   0.521   1.9173  -0.3468  -0.0462
 9TZ  F1  F  F      0  -0.325   3.0031  -1.1444  -0.0918
 9TZ  O1  O  OC    -1  -0.593  -1.8488  -1.9916   0.3962
 9TZ  O2  O  O      0  -0.584  -2.7744  -0.2260  -0.5943
 9TZ  H1  H  H      0   0.253   1.0738   2.8869   0.1112
 9TZ  H2  H  HCH3   0   0.240  -2.0470   2.2544  -0.8561
 9TZ  H3  H  HCH3   0   0.232  -2.2117   1.9696   0.8609
 9TZ  H4  H  HCH3   0   0.225  -1.1382   3.2416   0.2863
 9TZ  H5  H  H      0   0.271   3.0801   1.4583   0.0166
 9TZ  H6  H  H      0   0.264   0.5660  -1.9983  -0.0633

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
 9TZ  C3  C4  aromatic  1.387  0.020  1.387
 9TZ  C3  C2  aromatic  1.378  0.020  1.378
 9TZ  C4  C5  aromatic  1.396  0.020  1.396
 9TZ  F1  C2  single    1.348  0.020  1.348
 9TZ  C2  C1  aromatic  1.378  0.020  1.378
 9TZ  C5  C7  single    1.504  0.020  1.504
 9TZ  C5  C6  aromatic  1.405  0.020  1.405
 9TZ  C1  C6  aromatic  1.395  0.020  1.395
 9TZ  C6  C8  single    1.528  0.020  1.528
 9TZ  C8  O2  deloc     1.244  0.020  1.244
 9TZ  C8  O1  deloc     1.246  0.020  1.246
 9TZ  C4  H1  single    0.930  0.020  1.080
 9TZ  C7  H2  single    0.970  0.020  1.090
 9TZ  C7  H3  single    0.970  0.020  1.090
 9TZ  C7  H4  single    0.970  0.020  1.090
 9TZ  C3  H5  single    0.930  0.020  1.080
 9TZ  C1  H6  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
 9TZ  H1  C4  C3  118.46  3.000
 9TZ  H1  C4  C5  118.98  3.000
 9TZ  C3  C4  C5  122.56  3.000
 9TZ  C7  C5  C6  123.79  3.000
 9TZ  C6  C5  C4  118.29  3.000
 9TZ  C7  C5  C4  117.92  3.000
 9TZ  C1  C6  C8  116.87  3.000
 9TZ  C8  C6  C5  123.79  3.000
 9TZ  C1  C6  C5  119.34  3.000
 9TZ  H4  C7  H3  107.82  3.000
 9TZ  H4  C7  H2  107.99  3.000
 9TZ  H3  C7  H2  106.79  3.000
 9TZ  H4  C7  C5  109.96  3.000
 9TZ  H3  C7  C5  112.27  3.000
 9TZ  H2  C7  C5  111.81  3.000
 9TZ  O2  C8  O1  126.74  3.000
 9TZ  O1  C8  C6  116.09  3.000
 9TZ  O2  C8  C6  117.15  3.000
 9TZ  H5  C3  C2  121.13  3.000
 9TZ  H5  C3  C4  121.22  3.000
 9TZ  C2  C3  C4  117.65  3.000
 9TZ  H6  C1  C2  119.88  3.000
 9TZ  H6  C1  C6  119.82  3.000
 9TZ  C2  C1  C6  120.30  3.000
 9TZ  F1  C2  C1  119.05  3.000
 9TZ  C1  C2  C3  121.83  3.000
 9TZ  F1  C2  C3  119.12  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
 9TZ  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 9TZ  CONST_02  C1  C6  C5  C4    0.00   0.0  0
 9TZ  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 9TZ  CONST_04  C2  C1  C6  C5    0.00   0.0  0
 9TZ  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 9TZ  CONST_06  C3  C2  C1  C6    0.00   0.0  0
 9TZ  CONST_07  F1  C2  C3  C4  180.00   0.0  0
 9TZ  CONST_08  C8  C6  C5  C4  180.00   0.0  0
 9TZ  CONST_09  F1  C2  C1  C6  180.00   0.0  0
 9TZ  CONST_10  C3  C4  C5  C7  180.00   0.0  0
 9TZ  CONST_11  C1  C6  C5  C7  180.00   0.0  0
 9TZ  CONST_12  C2  C1  C6  C8  180.00   0.0  0
 9TZ  CONST_13  H5  C3  C4  C5  180.00   0.0  0
 9TZ  CONST_14  H6  C1  C6  C5  180.00   0.0  0
 9TZ  CONST_15  H1  C4  C5  C6  180.00   0.0  0
 9TZ  Var_01    O2  C8  C6  C5   28.35  30.0  2
 9TZ  Var_02    H2  C7  C5  C4  111.56  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
 9TZ  plan-1  C4  0.020
 9TZ  plan-1  C5  0.020
 9TZ  plan-1  C6  0.020
 9TZ  plan-1  C7  0.020
 9TZ  plan-1  C8  0.020
 9TZ  plan-1  C3  0.020
 9TZ  plan-1  C1  0.020
 9TZ  plan-1  C2  0.020
 9TZ  plan-1  F1  0.020
 9TZ  plan-1  H1  0.020
 9TZ  plan-1  H5  0.020
 9TZ  plan-1  H6  0.020
 9TZ  plan-2  C6  0.020
 9TZ  plan-2  C8  0.020
 9TZ  plan-2  O1  0.020
 9TZ  plan-2  O2  0.020

