# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:06:00 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-methoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)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
 ANN  ANN  '4-methoxybenzoic acid    '  ligand  19  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_ANN
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
 ANN  C8   C  CH3   0  -0.441   0.8061   0.0133   3.8485
 ANN  O3   O  O2    0  -0.460  -0.3413   0.0153   3.0176
 ANN  C5   C  CR6   0   0.398  -0.1799   0.0210   1.6900
 ANN  C6   C  CR16  0  -0.330  -1.3521   0.0214   0.9249
 ANN  C7   C  CR16  0  -0.240  -1.2800   0.0269  -0.4499
 ANN  C2   C  CR6   0  -0.109  -0.0447   0.0324  -1.1044
 ANN  C3   C  CR16  0  -0.242   1.1167   0.0322  -0.3366
 ANN  C4   C  CR16  0  -0.371   1.0589   0.0265   1.0480
 ANN  C1   C  C     0   0.526  -0.0239   0.0378  -2.5798
 ANN  O1   O  OH1   0  -0.598   1.2039   0.0430  -3.0865
 ANN  O2   O  O     0  -0.448  -1.0170   0.0373  -3.2708
 ANN  H81  H  HCH3  0   0.264   0.4427   0.0076   4.8725
 ANN  H82  H  HCH3  0   0.235   1.4229  -0.8738   3.6871
 ANN  H83  H  HCH3  0   0.235   1.4196   0.9043   3.6957
 ANN  H6   H  HCR6  0   0.271  -2.3132   0.0172   1.4230
 ANN  H7   H  HCR6  0   0.266  -2.1958   0.0270  -1.0262
 ANN  H3   H  HCR6  0   0.271   2.0905   0.0364  -0.8068
 ANN  H4   H  HCR6  0   0.288   1.9830   0.0258   1.6093
 ANN  HO1  H  HOH1  0   0.485   1.1577   0.0454  -4.0536

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
 ANN  C8  O3   single    1.417  0.020  1.417
 ANN  C8  H81  single    0.970  0.020  1.090
 ANN  C8  H82  single    0.970  0.020  1.090
 ANN  C8  H83  single    0.970  0.020  1.090
 ANN  O3  C5   single    1.337  0.020  1.337
 ANN  C5  C6   aromatic  1.400  0.020  1.400
 ANN  C5  C4   aromatic  1.395  0.020  1.395
 ANN  C6  C7   aromatic  1.377  0.020  1.377
 ANN  C6  H6   single    0.930  0.020  1.080
 ANN  C7  C2   aromatic  1.398  0.020  1.398
 ANN  C7  H7   single    0.930  0.020  1.080
 ANN  C2  C3   aromatic  1.392  0.020  1.392
 ANN  C2  C1   single    1.476  0.020  1.476
 ANN  C3  C4   aromatic  1.386  0.020  1.386
 ANN  C3  H3   single    0.930  0.020  1.080
 ANN  C4  H4   single    0.930  0.020  1.080
 ANN  C1  O1   single    1.328  0.020  1.328
 ANN  C1  O2   double    1.210  0.020  1.210
 ANN  O1  HO1  single    0.850  0.020  0.980

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
 ANN  H83  C8  H82  108.94  3.000
 ANN  H83  C8  H81  108.90  3.000
 ANN  H82  C8  H81  108.89  3.000
 ANN  H83  C8  O3   111.82  3.000
 ANN  H82  C8  O3   111.82  3.000
 ANN  H81  C8  O3   106.37  3.000
 ANN  C5   O3  C8   118.98  3.000
 ANN  C4   C5  C6   119.47  3.000
 ANN  C4   C5  O3   124.33  3.000
 ANN  C6   C5  O3   116.20  3.000
 ANN  H6   C6  C7   120.40  3.000
 ANN  H6   C6  C5   119.47  3.000
 ANN  C7   C6  C5   120.13  3.000
 ANN  H7   C7  C2   119.91  3.000
 ANN  H7   C7  C6   119.18  3.000
 ANN  C2   C7  C6   120.92  3.000
 ANN  C1   C2  C3   122.66  3.000
 ANN  C1   C2  C7   118.72  3.000
 ANN  C3   C2  C7   118.62  3.000
 ANN  H3   C3  C4   118.17  3.000
 ANN  H3   C3  C2   120.76  3.000
 ANN  C4   C3  C2   121.08  3.000
 ANN  H4   C4  C3   118.88  3.000
 ANN  H4   C4  C5   121.33  3.000
 ANN  C3   C4  C5   119.79  3.000
 ANN  O2   C1  O1   122.75  3.000
 ANN  O2   C1  C2   124.02  3.000
 ANN  O1   C1  C2   113.23  3.000
 ANN  HO1  O1  C1   109.69  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
 ANN  CONST_01  C2   C7  C6  C5     0.00   0.0  0
 ANN  CONST_02  C2   C3  C4  C5     0.00   0.0  0
 ANN  CONST_03  C3   C4  C5  C6     0.00   0.0  0
 ANN  CONST_04  C3   C2  C7  C6     0.00   0.0  0
 ANN  CONST_05  C4   C5  C6  C7     0.00   0.0  0
 ANN  CONST_06  C4   C3  C2  C7     0.00   0.0  0
 ANN  CONST_07  C7   C6  C5  O3   180.00   0.0  0
 ANN  CONST_08  C3   C4  C5  O3   180.00   0.0  0
 ANN  CONST_09  C1   C2  C7  C6   180.00   0.0  0
 ANN  CONST_10  C1   C2  C3  C4   180.00   0.0  0
 ANN  CONST_11  H7   C7  C6  C5   180.00   0.0  0
 ANN  CONST_12  H3   C3  C4  C5   180.00   0.0  0
 ANN  CONST_13  H4   C4  C5  C6   180.00   0.0  0
 ANN  CONST_14  H6   C6  C7  C2   180.00   0.0  0
 ANN  CONST_15  HO1  O1  C1  C2   180.00   0.0  0
 ANN  Var_01    C6   C5  O3  C8   179.95  30.0  2
 ANN  Var_02    O1   C1  C2  C7   179.99  30.0  2
 ANN  Var_03    H81  C8  O3  C5  -179.94  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
 ANN  plan-1  O3   0.020
 ANN  plan-1  C5   0.020
 ANN  plan-1  C6   0.020
 ANN  plan-1  C7   0.020
 ANN  plan-1  C2   0.020
 ANN  plan-1  C3   0.020
 ANN  plan-1  C4   0.020
 ANN  plan-1  C1   0.020
 ANN  plan-1  H6   0.020
 ANN  plan-1  H7   0.020
 ANN  plan-1  H3   0.020
 ANN  plan-1  H4   0.020
 ANN  plan-2  C2   0.020
 ANN  plan-2  C1   0.020
 ANN  plan-2  O1   0.020
 ANN  plan-2  O2   0.020
 ANN  plan-2  HO1  0.020

