# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 08:08:45 2022
#   Inital geometry file: a 63 line input string
#   Ligand name: 5-(acetylamino)-2-fluorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(F)c(c1)C(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
 VVD  VVD  '5-(acetylamino)-2-fluorobenzoic acid'  ligand  21  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VVD
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
 VVD  N1  N  NH1    0  -0.738   -6.5073  3.3235  -77.9492
 VVD  C4  C  CR16   0  -0.337   -8.0909  5.0287  -78.4548
 VVD  C5  C  CR16   0  -0.399   -9.3270  5.6278  -78.3111
 VVD  C6  C  CR6    0   0.496  -10.2569  5.0799  -77.4454
 VVD  C7  C  CR6    0  -0.265   -9.9920  3.9316  -76.7129
 VVD  C8  C  CR16   0  -0.348   -8.7440  3.3317  -76.8896
 VVD  C2  C  C      0   0.509   -5.9928  2.1452  -77.5167
 VVD  O1  O  O      0  -0.470   -6.5960  1.3558  -76.8104
 VVD  C3  C  CR6    0   0.376   -7.7834  3.8672  -77.7440
 VVD  O2  O  O      0  -0.579  -11.8314  4.0532  -75.2237
 VVD  O3  O  OC    -1  -0.583  -10.7941  2.0942  -75.4757
 VVD  H4  H  HNH1   0   0.413   -5.9069  3.8772  -78.5405
 VVD  H5  H  HCR6   0   0.273   -7.3650  5.4650  -79.1310
 VVD  H6  H  HCR6   0   0.271   -9.5709  6.5200  -78.8737
 VVD  H7  H  HCR6   0   0.277   -8.5395  2.4314  -76.3358
 VVD  H2  H  HCH3   0   0.269   -3.9384  1.7320  -77.1164
 VVD  H1  H  HCH3   0   0.269   -4.5688  0.9407  -78.5509
 VVD  H3  H  HCH3   0   0.252   -4.1599  2.6586  -78.6037
 VVD  F1  F  F      0  -0.310  -11.4496  5.6934  -77.3731
 VVD  C1  C  CH3    0  -0.780   -4.5838  1.8712  -77.9836
 VVD  C9  C  C      0   0.403  -10.9724  3.3023  -75.7143

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
 VVD  C1  C2  single    1.509  0.020  1.509
 VVD  C2  O1  double    1.219  0.020  1.219
 VVD  C2  N1  single    1.356  0.020  1.356
 VVD  N1  C3  single    1.402  0.020  1.402
 VVD  C3  C4  aromatic  1.396  0.020  1.396
 VVD  C4  C5  aromatic  1.381  0.020  1.381
 VVD  C5  C6  aromatic  1.384  0.020  1.384
 VVD  C6  F1  single    1.343  0.020  1.343
 VVD  C6  C7  aromatic  1.388  0.020  1.388
 VVD  C7  C8  aromatic  1.396  0.020  1.396
 VVD  C7  C9  single    1.534  0.020  1.534
 VVD  C9  O2  deloc     1.242  0.020  1.242
 VVD  C9  O3  deloc     1.244  0.020  1.244
 VVD  C3  C8  aromatic  1.393  0.020  1.393
 VVD  N1  H4  single    0.860  0.020  1.020
 VVD  C4  H5  single    0.930  0.020  1.080
 VVD  C5  H6  single    0.930  0.020  1.080
 VVD  C8  H7  single    0.930  0.020  1.080
 VVD  C1  H2  single    0.970  0.020  1.090
 VVD  C1  H1  single    0.970  0.020  1.090
 VVD  C1  H3  single    0.970  0.020  1.090

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
 VVD  H4  N1  C3  114.51  3.000
 VVD  H4  N1  C2  115.98  3.000
 VVD  C3  N1  C2  129.45  3.000
 VVD  H5  C4  C3  120.34  3.000
 VVD  H5  C4  C5  119.32  3.000
 VVD  C3  C4  C5  120.34  3.000
 VVD  H6  C5  C6  120.01  3.000
 VVD  H6  C5  C4  120.33  3.000
 VVD  C6  C5  C4  119.66  3.000
 VVD  F1  C6  C7  121.27  3.000
 VVD  C7  C6  C5  121.99  3.000
 VVD  F1  C6  C5  116.72  3.000
 VVD  C9  C7  C8  118.51  3.000
 VVD  C9  C7  C6  124.12  3.000
 VVD  C8  C7  C6  117.35  3.000
 VVD  H7  C8  C3  120.41  3.000
 VVD  H7  C8  C7  117.65  3.000
 VVD  C3  C8  C7  121.94  3.000
 VVD  O1  C2  C1  121.57  3.000
 VVD  O1  C2  N1  124.02  3.000
 VVD  C1  C2  N1  114.41  3.000
 VVD  C8  C3  C4  118.71  3.000
 VVD  C8  C3  N1  124.64  3.000
 VVD  C4  C3  N1  116.65  3.000
 VVD  H3  C1  H1  108.41  3.000
 VVD  H3  C1  H2  108.37  3.000
 VVD  H1  C1  H2  107.28  3.000
 VVD  H3  C1  C2  114.11  3.000
 VVD  H1  C1  C2  109.20  3.000
 VVD  H2  C1  C2  109.26  3.000
 VVD  O3  C9  O2  127.62  3.000
 VVD  O3  C9  C7  115.56  3.000
 VVD  O2  C9  C7  116.81  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
 VVD  CONST_01  C7  C8  C3  C4    0.00   0.0  0
 VVD  CONST_02  C7  C6  C5  C4    0.00   0.0  0
 VVD  CONST_03  C8  C3  C4  C5    0.00   0.0  0
 VVD  CONST_04  C8  C7  C6  C5    0.00   0.0  0
 VVD  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 VVD  CONST_06  C3  C8  C7  C6    0.00   0.0  0
 VVD  CONST_07  C5  C4  C3  N1  180.00   0.0  0
 VVD  CONST_08  C7  C8  C3  N1  180.00   0.0  0
 VVD  CONST_09  F1  C6  C5  C4  180.00   0.0  0
 VVD  CONST_10  C9  C7  C6  C5  180.00   0.0  0
 VVD  CONST_11  F1  C6  C7  C8  180.00   0.0  0
 VVD  CONST_12  C9  C7  C8  C3  180.00   0.0  0
 VVD  CONST_13  H7  C8  C3  C4  180.00   0.0  0
 VVD  CONST_14  H5  C4  C5  C6  180.00   0.0  0
 VVD  CONST_15  H6  C5  C6  C7  180.00   0.0  0
 VVD  CONST_16  C2  N1  C3  C4  180.00   0.0  0
 VVD  CONST_17  C2  N1  C3  C8    0.00   0.0  0
 VVD  CONST_18  H4  N1  C3  C4    0.00   0.0  0
 VVD  CONST_19  C3  N1  C2  C1  180.00   0.0  0
 VVD  CONST_20  C3  N1  C2  O1    0.00   0.0  0
 VVD  Var_01    O2  C9  C7  C6  -23.63  30.0  2
 VVD  Var_02    H2  C1  C2  N1  121.79  30.0  3

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
 VVD  plan-1  N1  0.020
 VVD  plan-1  C4  0.020
 VVD  plan-1  C5  0.020
 VVD  plan-1  C6  0.020
 VVD  plan-1  C7  0.020
 VVD  plan-1  C8  0.020
 VVD  plan-1  C3  0.020
 VVD  plan-1  H5  0.020
 VVD  plan-1  H6  0.020
 VVD  plan-1  H7  0.020
 VVD  plan-1  F1  0.020
 VVD  plan-1  C9  0.020
 VVD  plan-2  N1  0.020
 VVD  plan-2  C2  0.020
 VVD  plan-2  O1  0.020
 VVD  plan-2  C3  0.020
 VVD  plan-2  H4  0.020
 VVD  plan-2  C1  0.020
 VVD  plan-3  C7  0.020
 VVD  plan-3  O2  0.020
 VVD  plan-3  O3  0.020
 VVD  plan-3  C9  0.020

