# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:41:44 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-bromo-2,6-dimethoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Br)c(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
 06B  06B  '3-bromo-2,6-dimethoxybenzoic acid'  ligand  23  14  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_06B
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
 06B  BR   BR  BR    0  -0.024  -2.8535   0.2274   0.1556
 06B  C10  C   CR6   0  -0.237  -1.0066   0.5615   0.0290
 06B  C12  C   CR6   0   0.441  -0.1067  -0.5031   0.0747
 06B  O13  O   O2    0  -0.479  -0.5208  -1.7849   0.1905
 06B  C14  C   CH3   0  -0.414  -0.7978  -2.4446  -1.0474
 06B  C4   C   CR6   0  -0.218   1.2541  -0.2401   0.0293
 06B  C2   C   C     0   0.489   2.2253  -1.3755   0.0889
 06B  O3   O   OH1   0  -0.571   2.5044  -1.7076   1.3363
 06B  O1   O   O     0  -0.418   2.6926  -1.9106  -0.8818
 06B  C9   C   CR16  0  -0.221  -0.5375   1.8602  -0.0650
 06B  C8   C   CR16  0  -0.393   0.8239   2.1222  -0.1189
 06B  C5   C   CR6   0   0.414   1.7306   1.0687  -0.0633
 06B  O6   O   O2    0  -0.464   3.0629   1.1967  -0.0886
 06B  C7   C   CH3   0  -0.440   3.6207   2.4974  -0.1788
 06B  H1   H   HCH3  0   0.250  -1.0660  -3.4689  -0.8021
 06B  H2   H   HCH3  0   0.231  -1.6301  -1.9777  -1.5773
 06B  H3   H   HCH3  0   0.231   0.0789  -2.4494  -1.6966
 06B  H4   H   HOH1  0   0.490   3.1308  -2.4488   1.3574
 06B  H5   H   HCR6  0   0.292  -1.2305   2.6899  -0.0970
 06B  H6   H   HCR6  0   0.297   1.1532   3.1492  -0.1917
 06B  H7   H   HCH3  0   0.237   3.3107   3.0045  -1.0949
 06B  H8   H   HCH3  0   0.237   3.3475   3.1124   0.6814
 06B  H9   H   HCH3  0   0.267   4.6992   2.3674  -0.1934

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
 06B  O1   C2   double    1.203  0.020  1.203
 06B  O3   C2   single    1.321  0.020  1.321
 06B  C2   C4   single    1.495  0.020  1.495
 06B  O13  C14  single    1.430  0.020  1.430
 06B  O13  C12  single    1.352  0.020  1.352
 06B  C4   C12  aromatic  1.387  0.020  1.387
 06B  C4   C5   aromatic  1.396  0.020  1.396
 06B  O6   C7   single    1.418  0.020  1.418
 06B  O6   C5   single    1.339  0.020  1.339
 06B  C12  C10  aromatic  1.395  0.020  1.395
 06B  C5   C8   aromatic  1.391  0.020  1.391
 06B  C10  BR   single    1.881  0.020  1.881
 06B  C10  C9   aromatic  1.384  0.020  1.384
 06B  C8   C9   aromatic  1.387  0.020  1.387
 06B  C14  H1   single    0.970  0.020  1.090
 06B  C14  H2   single    0.970  0.020  1.090
 06B  C14  H3   single    0.970  0.020  1.090
 06B  O3   H4   single    0.850  0.020  0.980
 06B  C9   H5   single    0.930  0.020  1.080
 06B  C8   H6   single    0.930  0.020  1.080
 06B  C7   H7   single    0.970  0.020  1.090
 06B  C7   H8   single    0.970  0.020  1.090
 06B  C7   H9   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
 06B  C9   C10  C12  119.98  3.000
 06B  C9   C10  BR   120.26  3.000
 06B  C12  C10  BR   119.72  3.000
 06B  C4   C12  O13  118.89  3.000
 06B  C4   C12  C10  119.17  3.000
 06B  O13  C12  C10  121.93  3.000
 06B  C14  O13  C12  115.00  3.000
 06B  H3   C14  H2   109.01  3.000
 06B  H3   C14  H1   109.18  3.000
 06B  H2   C14  H1   108.94  3.000
 06B  H3   C14  O13  111.20  3.000
 06B  H2   C14  O13  111.76  3.000
 06B  H1   C14  O13  106.70  3.000
 06B  C5   C4   C2   119.52  3.000
 06B  C5   C4   C12  121.00  3.000
 06B  C2   C4   C12  119.48  3.000
 06B  O1   C2   O3   124.63  3.000
 06B  O3   C2   C4   111.45  3.000
 06B  O1   C2   C4   123.91  3.000
 06B  H4   O3   C2   110.42  3.000
 06B  H5   C9   C8   118.86  3.000
 06B  H5   C9   C10  120.31  3.000
 06B  C8   C9   C10  120.83  3.000
 06B  H6   C8   C5   121.58  3.000
 06B  H6   C8   C9   118.75  3.000
 06B  C5   C8   C9   119.67  3.000
 06B  O6   C5   C8   125.13  3.000
 06B  C8   C5   C4   119.35  3.000
 06B  O6   C5   C4   115.51  3.000
 06B  C7   O6   C5   118.71  3.000
 06B  H9   C7   H8   109.04  3.000
 06B  H9   C7   H7   109.03  3.000
 06B  H8   C7   H7   109.17  3.000
 06B  H9   C7   O6   106.35  3.000
 06B  H8   C7   O6   111.60  3.000
 06B  H7   C7   O6   111.57  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
 06B  CONST_01  C5  C4   C12  C10    0.00   0.0  0
 06B  CONST_02  C5  C8   C9   C10    0.00   0.0  0
 06B  CONST_03  C8  C5   C4   C12    0.00   0.0  0
 06B  CONST_04  C8  C9   C10  C12    0.00   0.0  0
 06B  CONST_05  C9  C10  C12  C4     0.00   0.0  0
 06B  CONST_06  C9  C8   C5   C4     0.00   0.0  0
 06B  CONST_07  C4  C12  C10  BR   180.00   0.0  0
 06B  CONST_08  C8  C9   C10  BR   180.00   0.0  0
 06B  CONST_09  C2  C4   C12  C10  180.00   0.0  0
 06B  CONST_10  O6  C5   C4   C12  180.00   0.0  0
 06B  CONST_11  C5  C4   C12  O13  180.00   0.0  0
 06B  CONST_12  C9  C10  C12  O13  180.00   0.0  0
 06B  CONST_13  C8  C5   C4   C2   180.00   0.0  0
 06B  CONST_14  O6  C5   C8   C9   180.00   0.0  0
 06B  CONST_15  H6  C8   C9   C10  180.00   0.0  0
 06B  CONST_16  H5  C9   C10  C12  180.00   0.0  0
 06B  CONST_17  H4  O3   C2   C4   180.00   0.0  0
 06B  Var_01    O1  C2   C4   C12   93.87  30.0  2
 06B  Var_02    C4  C12  O13  C14  -93.26  30.0  2
 06B  Var_03    H1  C14  O13  C12  177.11  30.0  3
 06B  Var_04    H7  C7   O6   C5   -60.74  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
 06B  plan-1  BR   0.020
 06B  plan-1  C10  0.020
 06B  plan-1  C12  0.020
 06B  plan-1  O13  0.020
 06B  plan-1  C4   0.020
 06B  plan-1  C2   0.020
 06B  plan-1  C9   0.020
 06B  plan-1  C8   0.020
 06B  plan-1  C5   0.020
 06B  plan-1  O6   0.020
 06B  plan-1  H5   0.020
 06B  plan-1  H6   0.020
 06B  plan-2  C4   0.020
 06B  plan-2  C2   0.020
 06B  plan-2  O3   0.020
 06B  plan-2  O1   0.020
 06B  plan-2  H4   0.020

