# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 01:37:41 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  18  11  .  2021-08-06  2023-02-02
;
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  -0.436   0.8364  -0.0040   3.8759
 ANN  O3   O  O2     0  -0.472  -0.3227   0.0136   3.0683
 ANN  C5   C  CR6    0   0.371  -0.1744   0.0141   1.7291
 ANN  C6   C  CR16   0  -0.333  -1.3506   0.0114   0.9752
 ANN  C7   C  CR16   0  -0.275  -1.2897   0.0161  -0.4055
 ANN  C2   C  CR6    0  -0.123  -0.0688   0.0234  -1.0819
 ANN  C3   C  CR16   0  -0.277   1.0910   0.0233  -0.3168
 ANN  C4   C  CR16   0  -0.373   1.0544   0.0183   1.0728
 ANN  C1   C  C      0   0.392  -0.0119   0.0313  -2.5998
 ANN  O1   O  OC    -1  -0.599   1.1216   0.0377  -3.1200
 ANN  O2   O  O      0  -0.599  -1.1048   0.0314  -3.2006
 ANN  H81  H  HCH3   0   0.258   0.4949  -0.0095   4.9082
 ANN  H82  H  HCH3   0   0.227   1.4435  -0.8962   3.7021
 ANN  H83  H  HCH3   0   0.227   1.4606   0.8792   3.7174
 ANN  H6   H  HCR6   0   0.253  -2.3074   0.0064   1.4836
 ANN  H7   H  HCR6   0   0.242  -2.2104   0.0137  -0.9746
 ANN  H3   H  HCR6   0   0.244   2.0528   0.0273  -0.8134
 ANN  H4   H  HCR6   0   0.271   1.9857   0.0163   1.6239

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    1.413  0.020  1.413
 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    1.347  0.020  1.347
 ANN  C5  C6   aromatic  1.397  0.020  1.397
 ANN  C5  C4   aromatic  1.393  0.020  1.393
 ANN  C6  C7   aromatic  1.382  0.020  1.382
 ANN  C6  H6   single    0.930  0.020  1.080
 ANN  C7  C2   aromatic  1.396  0.020  1.396
 ANN  C7  H7   single    0.930  0.020  1.080
 ANN  C2  C3   aromatic  1.389  0.020  1.389
 ANN  C2  C1   single    1.519  0.020  1.519
 ANN  C3  C4   aromatic  1.390  0.020  1.390
 ANN  C3  H3   single    0.930  0.020  1.080
 ANN  C4  H4   single    0.930  0.020  1.080
 ANN  C1  O1   deloc     1.247  0.020  1.247
 ANN  C1  O2   deloc     1.247  0.020  1.247

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  108.62  3.000
 ANN  H83  C8  H81  108.73  3.000
 ANN  H82  C8  H81  108.74  3.000
 ANN  H83  C8  O3   112.06  3.000
 ANN  H82  C8  O3   112.02  3.000
 ANN  H81  C8  O3   106.57  3.000
 ANN  C5   O3  C8   118.55  3.000
 ANN  C4   C5  C6   119.23  3.000
 ANN  C4   C5  O3   124.43  3.000
 ANN  C6   C5  O3   116.34  3.000
 ANN  H6   C6  C7   120.50  3.000
 ANN  H6   C6  C5   119.36  3.000
 ANN  C7   C6  C5   120.13  3.000
 ANN  H7   C7  C2   119.29  3.000
 ANN  H7   C7  C6   119.20  3.000
 ANN  C2   C7  C6   121.51  3.000
 ANN  C1   C2  C3   121.26  3.000
 ANN  C1   C2  C7   121.13  3.000
 ANN  C3   C2  C7   117.60  3.000
 ANN  H3   C3  C4   118.82  3.000
 ANN  H3   C3  C2   119.28  3.000
 ANN  C4   C3  C2   121.91  3.000
 ANN  H4   C4  C3   119.11  3.000
 ANN  H4   C4  C5   121.28  3.000
 ANN  C3   C4  C5   119.62  3.000
 ANN  O2   C1  O1   126.55  3.000
 ANN  O2   C1  C2   116.65  3.000
 ANN  O1   C1  C2   116.80  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  Var_01    C6   C5  O3  C8   179.06  30.0  2
 ANN  Var_02    O1   C1  C2  C7   179.99  30.0  2
 ANN  Var_03    H81  C8  O3  C5  -179.55  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

