# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 10:52:47 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2,6-dimethoxybenzene-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(O)cc(OC)c1O
#
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
 KIB  KIB  2,6-dimethoxybenzene-1,4-diol  ligand  22  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KIB
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
 KIB  O1   O  OH1   0  -0.635   0.1349  -2.3173  -0.0125
 KIB  C1   C  CR6   0   0.150   0.0768  -0.9614  -0.0344
 KIB  C6   C  CR6   0   0.334   1.2738  -0.2434  -0.0302
 KIB  O3   O  O2    0  -0.468   2.3931  -0.9912  -0.0044
 KIB  C7   C  CH3   0  -0.436   3.6407  -0.3281   0.0095
 KIB  C5   C  CR16  0  -0.503   1.2628   1.1486  -0.0521
 KIB  C2   C  CR6   0   0.330  -1.1292  -0.2633  -0.0593
 KIB  O4   O  O2    0  -0.491  -2.2297  -1.0457  -0.0596
 KIB  C8   C  CH3   0  -0.431  -3.5024  -0.4318  -0.1063
 KIB  C3   C  CR16  0  -0.545  -1.1540   1.1293  -0.0821
 KIB  C4   C  CR6   0   0.387   0.0485   1.8245  -0.0775
 KIB  O2   O  OH1   0  -0.643   0.0947   3.1761  -0.0974
 KIB  HO1  H  HOH1  0   0.467  -0.7595  -2.6758  -0.0433
 KIB  H7   H  HCH3  0   0.260   4.4027  -1.1027   0.0405
 KIB  H7A  H  HCH3  0   0.227   3.7909   0.2781  -0.8878
 KIB  H7B  H  HCH3  0   0.227   3.7536   0.3120   0.8884
 KIB  H5   H  HCR6  0   0.283   2.1804   1.7210  -0.0469
 KIB  H8   H  HCH3  0   0.263  -4.2340  -1.2354  -0.1052
 KIB  H8A  H  HCH3  0   0.231  -3.6765   0.2060   0.7637
 KIB  H8B  H  HCH3  0   0.231  -3.6308   0.1633  -1.0136
 KIB  H3   H  HCR6  0   0.290  -2.0914   1.6716  -0.1024
 KIB  HO2  H  HOH1  0   0.473  -0.7975   3.5387  -0.1064

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
 KIB  C1  O1   single    1.357  0.020  1.357
 KIB  O1  HO1  single    0.850  0.020  0.980
 KIB  C6  C1   aromatic  1.396  0.020  1.396
 KIB  C1  C2   aromatic  1.394  0.020  1.394
 KIB  O3  C6   single    1.346  0.020  1.346
 KIB  C5  C6   aromatic  1.392  0.020  1.392
 KIB  O3  C7   single    1.413  0.020  1.413
 KIB  C7  H7   single    0.970  0.020  1.090
 KIB  C7  H7A  single    0.970  0.020  1.090
 KIB  C7  H7B  single    0.970  0.020  1.090
 KIB  C5  C4   aromatic  1.390  0.020  1.390
 KIB  C5  H5   single    0.930  0.020  1.080
 KIB  C3  C2   aromatic  1.393  0.020  1.393
 KIB  C2  O4   single    1.350  0.020  1.350
 KIB  O4  C8   single    1.414  0.020  1.414
 KIB  C8  H8   single    0.970  0.020  1.090
 KIB  C8  H8A  single    0.970  0.020  1.090
 KIB  C8  H8B  single    0.970  0.020  1.090
 KIB  C4  C3   aromatic  1.389  0.020  1.389
 KIB  C3  H3   single    0.930  0.020  1.080
 KIB  C4  O2   single    1.353  0.020  1.353
 KIB  O2  HO2  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
 KIB  HO1  O1  C1   109.34  3.000
 KIB  C2   C1  C6   118.98  3.000
 KIB  C2   C1  O1   122.53  3.000
 KIB  C6   C1  O1   118.49  3.000
 KIB  C5   C6  O3   124.21  3.000
 KIB  C5   C6  C1   120.49  3.000
 KIB  O3   C6  C1   115.30  3.000
 KIB  C7   O3  C6   118.27  3.000
 KIB  H7B  C7  H7A  108.73  3.000
 KIB  H7B  C7  H7   108.78  3.000
 KIB  H7A  C7  H7   108.80  3.000
 KIB  H7B  C7  O3   111.96  3.000
 KIB  H7A  C7  O3   111.93  3.000
 KIB  H7   C7  O3   106.55  3.000
 KIB  H5   C5  C4   118.95  3.000
 KIB  H5   C5  C6   121.49  3.000
 KIB  C4   C5  C6   119.56  3.000
 KIB  C3   C2  O4   124.38  3.000
 KIB  O4   C2  C1   114.52  3.000
 KIB  C3   C2  C1   121.09  3.000
 KIB  C8   O4  C2   118.83  3.000
 KIB  H8B  C8  H8A  108.93  3.000
 KIB  H8B  C8  H8   108.94  3.000
 KIB  H8A  C8  H8   108.88  3.000
 KIB  H8B  C8  O4   111.70  3.000
 KIB  H8A  C8  O4   111.75  3.000
 KIB  H8   C8  O4   106.55  3.000
 KIB  H3   C3  C4   119.92  3.000
 KIB  H3   C3  C2   121.08  3.000
 KIB  C4   C3  C2   119.00  3.000
 KIB  O2   C4  C3   121.98  3.000
 KIB  O2   C4  C5   117.15  3.000
 KIB  C3   C4  C5   120.87  3.000
 KIB  HO2  O2  C4   110.16  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
 KIB  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 KIB  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 KIB  CONST_03  C3  C2  C1  C6    0.00   0.0  0
 KIB  CONST_04  C3  C4  C5  C6    0.00   0.0  0
 KIB  CONST_05  C2  C1  C6  C5    0.00   0.0  0
 KIB  CONST_06  C2  C3  C4  C5    0.00   0.0  0
 KIB  CONST_07  C5  C6  C1  O1  180.00   0.0  0
 KIB  CONST_08  C3  C2  C1  O1  180.00   0.0  0
 KIB  CONST_09  O4  C2  C1  C6  180.00   0.0  0
 KIB  CONST_10  O2  C4  C5  C6  180.00   0.0  0
 KIB  CONST_11  C2  C1  C6  O3  180.00   0.0  0
 KIB  CONST_12  C4  C5  C6  O3  180.00   0.0  0
 KIB  CONST_13  O2  C4  C3  C2  180.00   0.0  0
 KIB  CONST_14  C4  C3  C2  O4  180.00   0.0  0
 KIB  CONST_15  H5  C5  C6  C1  180.00   0.0  0
 KIB  CONST_16  H3  C3  C2  C1  180.00   0.0  0
 KIB  Var_01    C5  C6  O3  C7    0.39  30.0  2
 KIB  Var_02    C3  C2  O4  C8    1.01  30.0  2
 KIB  Var_03    H7  C7  O3  C6  179.41  30.0  3
 KIB  Var_04    H8  C8  O4  C2  179.59  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
 KIB  plan-1  O1  0.020
 KIB  plan-1  C1  0.020
 KIB  plan-1  C6  0.020
 KIB  plan-1  O3  0.020
 KIB  plan-1  C5  0.020
 KIB  plan-1  C2  0.020
 KIB  plan-1  O4  0.020
 KIB  plan-1  C3  0.020
 KIB  plan-1  C4  0.020
 KIB  plan-1  O2  0.020
 KIB  plan-1  H5  0.020
 KIB  plan-1  H3  0.020

