# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 04:46:56 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2,6-dimethoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OC)c1C(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
 BO7  BO7  '2,6-dimethoxybenzoic acid'  ligand  23  13  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BO7
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
 BO7  O11   O  O     0  -0.423  -0.0319  -2.2498  -1.1441
 BO7  C12   C  C     0   0.486   0.0077  -1.6286  -0.1145
 BO7  C13   C  CR6   0  -0.257   0.0027  -0.1385  -0.0341
 BO7  C18   C  CR6   0   0.420  -1.2091   0.5480  -0.0137
 BO7  O19   O  O2    0  -0.469  -2.3065  -0.2254  -0.0368
 BO7  C22   C  CH3   0  -0.436  -3.5778   0.3987  -0.0103
 BO7  C17   C  CR16  0  -0.406  -1.2177   1.9408   0.0295
 BO7  C16   C  CR16  0  -0.227  -0.0057   2.6139   0.0509
 BO7  C15   C  CR16  0  -0.406   1.2107   1.9483   0.0323
 BO7  C14   C  CR6   0   0.422   1.2103   0.5555  -0.0106
 BO7  O20   O  O2    0  -0.469   2.3121  -0.2119  -0.0339
 BO7  C21   C  CH3   0  -0.436   3.5797   0.4201  -0.0162
 BO7  OXT   O  OH1   0  -0.577   0.0599  -2.1844   1.0861
 BO7  H17   H  HCR6  0   0.283  -2.1405   2.5030   0.0480
 BO7  H221  H  HCH3  0   0.233  -3.7229   0.9811   0.9024
 BO7  H222  H  HCH3  0   0.233  -3.7264   1.0494  -0.8750
 BO7  H223  H  HCH3  0   0.263  -4.3130  -0.4008  -0.0399
 BO7  H16   H  HCR6  0   0.269  -0.0089   3.6953   0.0837
 BO7  H15   H  HCR6  0   0.283   2.1296   2.5166   0.0513
 BO7  H211  H  HCH3  0   0.233   3.7188   1.0708  -0.8823
 BO7  H212  H  HCH3  0   0.233   3.7270   1.0044   0.8950
 BO7  H213  H  HCH3  0   0.263   4.3197  -0.3749  -0.0492
 BO7  HOXT  H  HOH1  0   0.486   0.0691  -3.1514   1.0072

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
 BO7  O11  C12   double    1.203  0.020  1.203
 BO7  C12  C13   single    1.492  0.020  1.492
 BO7  C12  OXT   single    1.324  0.020  1.324
 BO7  C13  C18   aromatic  1.393  0.020  1.393
 BO7  C13  C14   aromatic  1.393  0.020  1.393
 BO7  C18  O19   single    1.343  0.020  1.343
 BO7  C18  C17   aromatic  1.393  0.020  1.393
 BO7  O19  C22   single    1.416  0.020  1.416
 BO7  C17  C16   aromatic  1.387  0.020  1.387
 BO7  C16  C15   aromatic  1.387  0.020  1.387
 BO7  C15  C14   aromatic  1.393  0.020  1.393
 BO7  C14  O20   single    1.343  0.020  1.343
 BO7  O20  C21   single    1.417  0.020  1.417
 BO7  C17  H17   single    0.930  0.020  1.080
 BO7  C22  H221  single    0.970  0.020  1.090
 BO7  C22  H222  single    0.970  0.020  1.090
 BO7  C22  H223  single    0.970  0.020  1.090
 BO7  C16  H16   single    0.930  0.020  1.080
 BO7  C15  H15   single    0.930  0.020  1.080
 BO7  C21  H211  single    0.970  0.020  1.090
 BO7  C21  H212  single    0.970  0.020  1.090
 BO7  C21  H213  single    0.970  0.020  1.090
 BO7  OXT  HOXT  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
 BO7  OXT   C12  C13   111.74  3.000
 BO7  OXT   C12  O11   124.09  3.000
 BO7  C13   C12  O11   124.17  3.000
 BO7  C14   C13  C18   120.55  3.000
 BO7  C14   C13  C12   119.70  3.000
 BO7  C18   C13  C12   119.73  3.000
 BO7  C17   C18  O19   124.84  3.000
 BO7  C17   C18  C13   119.90  3.000
 BO7  O19   C18  C13   115.27  3.000
 BO7  C22   O19  C18   118.64  3.000
 BO7  H223  C22  H222  108.95  3.000
 BO7  H223  C22  H221  108.98  3.000
 BO7  H222  C22  H221  109.01  3.000
 BO7  H223  C22  O19   106.41  3.000
 BO7  H222  C22  O19   111.70  3.000
 BO7  H221  C22  O19   111.70  3.000
 BO7  H17   C17  C16   119.58  3.000
 BO7  H17   C17  C18   121.72  3.000
 BO7  C16   C17  C18   118.71  3.000
 BO7  H16   C16  C15   118.87  3.000
 BO7  H16   C16  C17   118.89  3.000
 BO7  C15   C16  C17   122.24  3.000
 BO7  H15   C15  C14   121.76  3.000
 BO7  H15   C15  C16   119.55  3.000
 BO7  C14   C15  C16   118.68  3.000
 BO7  O20   C14  C15   124.86  3.000
 BO7  O20   C14  C13   115.23  3.000
 BO7  C15   C14  C13   119.92  3.000
 BO7  C21   O20  C14   118.62  3.000
 BO7  H213  C21  H212  108.96  3.000
 BO7  H213  C21  H211  108.97  3.000
 BO7  H212  C21  H211  109.00  3.000
 BO7  H213  C21  O20   106.42  3.000
 BO7  H212  C21  O20   111.70  3.000
 BO7  H211  C21  O20   111.70  3.000
 BO7  HOXT  OXT  C12   110.18  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
 BO7  CONST_01  C16   C17  C18  C13    0.00   0.0  0
 BO7  CONST_02  C16   C15  C14  C13    0.00   0.0  0
 BO7  CONST_03  C15   C14  C13  C18    0.00   0.0  0
 BO7  CONST_04  C15   C16  C17  C18    0.00   0.0  0
 BO7  CONST_05  C14   C13  C18  C17    0.00   0.0  0
 BO7  CONST_06  C14   C15  C16  C17    0.00   0.0  0
 BO7  CONST_07  C17   C18  C13  C12  180.00   0.0  0
 BO7  CONST_08  C15   C14  C13  C12  180.00   0.0  0
 BO7  CONST_09  O20   C14  C13  C18  180.00   0.0  0
 BO7  CONST_10  C14   C13  C18  O19  180.00   0.0  0
 BO7  CONST_11  C16   C17  C18  O19  180.00   0.0  0
 BO7  CONST_12  O20   C14  C15  C16  180.00   0.0  0
 BO7  CONST_13  H17   C17  C18  C13  180.00   0.0  0
 BO7  CONST_14  H15   C15  C14  C13  180.00   0.0  0
 BO7  CONST_15  H16   C16  C17  C18  180.00   0.0  0
 BO7  CONST_16  HOXT  OXT  C12  C13  180.00   0.0  0
 BO7  Var_01    C18   C13  C12  O11   86.80  30.0  2
 BO7  Var_02    C17   C18  O19  C22   -0.27  30.0  2
 BO7  Var_03    H221  C22  O19  C18  -61.42  30.0  3
 BO7  Var_04    H211  C21  O20  C14  -60.68  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
 BO7  plan-1  C12   0.020
 BO7  plan-1  C13   0.020
 BO7  plan-1  C18   0.020
 BO7  plan-1  O19   0.020
 BO7  plan-1  C17   0.020
 BO7  plan-1  C16   0.020
 BO7  plan-1  C15   0.020
 BO7  plan-1  C14   0.020
 BO7  plan-1  O20   0.020
 BO7  plan-1  H17   0.020
 BO7  plan-1  H16   0.020
 BO7  plan-1  H15   0.020
 BO7  plan-2  O11   0.020
 BO7  plan-2  C12   0.020
 BO7  plan-2  C13   0.020
 BO7  plan-2  OXT   0.020
 BO7  plan-2  HOXT  0.020

