# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 17:16:03 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-(acetyloxy)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Oc1ccccc1C(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
 AIN  AIN  '2-(acetyloxy)benzoic acid'  ligand  20  13  .  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_AIN
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
 AIN  O1   O  OC    -1  -0.583   1.7061   0.6757  -2.1855
 AIN  C7   C  C      0   0.426   1.3589   0.3250  -1.0434
 AIN  O2   O  O      0  -0.578   2.1038   0.1776  -0.0560
 AIN  C3   C  CR6    0  -0.175  -0.1350   0.0472  -0.8564
 AIN  C4   C  CR16   0  -0.294  -0.9917   0.2168  -1.9443
 AIN  C5   C  CR16   0  -0.249  -2.3529  -0.0312  -1.8606
 AIN  C6   C  CR16   0  -0.262  -2.8985  -0.4692  -0.6623
 AIN  C1   C  CR16   0  -0.325  -2.0749  -0.6449   0.4385
 AIN  C2   C  CR6    0   0.351  -0.7150  -0.3922   0.3357
 AIN  O3   O  O2     0  -0.482   0.0417  -0.6535   1.4559
 AIN  C8   C  C      0   0.559   0.5877   0.3874   2.1121
 AIN  O4   O  O      0  -0.438   0.2381   1.5229   1.9380
 AIN  C9   C  CH3    0  -0.775   1.5836  -0.0846   3.1223
 AIN  H4   H  HCR6   0   0.252  -0.5664   0.5537  -2.8794
 AIN  H5   H  HCR6   0   0.253  -2.9849   0.1136  -2.7272
 AIN  H6   H  HCR6   0   0.260  -3.9589  -0.6683  -0.5789
 AIN  H1   H  HCR6   0   0.264  -2.4827  -0.9869   1.3816
 AIN  H91  H  HCH3   0   0.257   2.0319   0.7591   3.6391
 AIN  H92  H  HCH3   0   0.268   1.1001  -0.7306   3.8565
 AIN  H93  H  HCH3   0   0.271   2.3632  -0.6665   2.6336

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
 AIN  O1  C7   deloc     1.244  0.020  1.244
 AIN  C7  O2   deloc     1.246  0.020  1.246
 AIN  C7  C3   single    1.531  0.020  1.531
 AIN  C3  C4   aromatic  1.395  0.020  1.395
 AIN  C3  C2   aromatic  1.397  0.020  1.397
 AIN  C4  C5   aromatic  1.386  0.020  1.386
 AIN  C4  H4   single    0.930  0.020  1.080
 AIN  C5  C6   aromatic  1.388  0.020  1.388
 AIN  C5  H5   single    0.930  0.020  1.080
 AIN  C6  C1   aromatic  1.386  0.020  1.386
 AIN  C6  H6   single    0.930  0.020  1.080
 AIN  C1  C2   aromatic  1.387  0.020  1.387
 AIN  C1  H1   single    0.930  0.020  1.080
 AIN  C2  O3   single    1.377  0.020  1.377
 AIN  O3  C8   single    1.346  0.020  1.346
 AIN  C8  O4   double    1.201  0.020  1.201
 AIN  C8  C9   single    1.495  0.020  1.495
 AIN  C9  H91  single    0.970  0.020  1.090
 AIN  C9  H92  single    0.970  0.020  1.090
 AIN  C9  H93  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
 AIN  C3   C7  O2   117.73  3.000
 AIN  C3   C7  O1   115.82  3.000
 AIN  O2   C7  O1   126.45  3.000
 AIN  C2   C3  C4   116.67  3.000
 AIN  C2   C3  C7   124.50  3.000
 AIN  C4   C3  C7   118.81  3.000
 AIN  H4   C4  C5   119.62  3.000
 AIN  H4   C4  C3   118.09  3.000
 AIN  C5   C4  C3   122.29  3.000
 AIN  H5   C5  C6   120.27  3.000
 AIN  H5   C5  C4   120.08  3.000
 AIN  C6   C5  C4   119.65  3.000
 AIN  H6   C6  C1   119.84  3.000
 AIN  H6   C6  C5   120.66  3.000
 AIN  C1   C6  C5   119.49  3.000
 AIN  H1   C1  C2   119.43  3.000
 AIN  H1   C1  C6   120.53  3.000
 AIN  C2   C1  C6   120.04  3.000
 AIN  O3   C2  C1   116.36  3.000
 AIN  O3   C2  C3   121.74  3.000
 AIN  C1   C2  C3   121.85  3.000
 AIN  C8   O3  C2   118.22  3.000
 AIN  C9   C8  O4   126.19  3.000
 AIN  C9   C8  O3   110.82  3.000
 AIN  O4   C8  O3   122.84  3.000
 AIN  H93  C9  H92  107.64  3.000
 AIN  H93  C9  H91  109.47  3.000
 AIN  H92  C9  H91  108.82  3.000
 AIN  H93  C9  C8   110.03  3.000
 AIN  H92  C9  C8   110.27  3.000
 AIN  H91  C9  C8   110.56  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
 AIN  CONST_01  C6   C5  C4  C3    0.00   0.0  0
 AIN  CONST_02  C6   C1  C2  C3    0.00   0.0  0
 AIN  CONST_03  C1   C2  C3  C4    0.00   0.0  0
 AIN  CONST_04  C1   C6  C5  C4    0.00   0.0  0
 AIN  CONST_05  C2   C3  C4  C5    0.00   0.0  0
 AIN  CONST_06  C2   C1  C6  C5    0.00   0.0  0
 AIN  CONST_07  C5   C4  C3  C7  180.00   0.0  0
 AIN  CONST_08  C1   C2  C3  C7  180.00   0.0  0
 AIN  CONST_09  O3   C2  C3  C4  180.00   0.0  0
 AIN  CONST_10  O3   C2  C1  C6  180.00   0.0  0
 AIN  CONST_11  H5   C5  C4  C3  180.00   0.0  0
 AIN  CONST_12  H1   C1  C2  C3  180.00   0.0  0
 AIN  CONST_13  H6   C6  C5  C4  180.00   0.0  0
 AIN  CONST_14  H4   C4  C5  C6  180.00   0.0  0
 AIN  Var_01    C4   C3  C7  O1   -0.79  30.0  2
 AIN  Var_02    O4   C8  O3  C2   15.36  30.0  3
 AIN  Var_03    H91  C9  C8  O3  179.19  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
 AIN  plan-1  C7  0.020
 AIN  plan-1  C3  0.020
 AIN  plan-1  C4  0.020
 AIN  plan-1  C5  0.020
 AIN  plan-1  C6  0.020
 AIN  plan-1  C1  0.020
 AIN  plan-1  C2  0.020
 AIN  plan-1  O3  0.020
 AIN  plan-1  H4  0.020
 AIN  plan-1  H5  0.020
 AIN  plan-1  H6  0.020
 AIN  plan-1  H1  0.020
 AIN  plan-2  O1  0.020
 AIN  plan-2  C7  0.020
 AIN  plan-2  O2  0.020
 AIN  plan-2  C3  0.020
 AIN  plan-3  O3  0.020
 AIN  plan-3  C8  0.020
 AIN  plan-3  O4  0.020
 AIN  plan-3  C9  0.020

