# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 01:48:49 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1O)c2cn3ccccc3n2
#
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
 6H2  6H2  4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol  ligand  27  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6H2
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
 6H2  C2   C  CR6   0   0.021   0.9756  -0.3761   0.0936
 6H2  C3   C  CR16  0  -0.437   1.7530   0.7823   0.1658
 6H2  C4   C  CR6   0   0.292   3.1334   0.7117   0.2040
 6H2  C5   C  CR6   0   0.278   3.7760  -0.5336   0.1720
 6H2  C6   C  CR16  0  -0.323   3.0053  -1.6840   0.0994
 6H2  C7   C  CR16  0  -0.353   1.6211  -1.6091   0.0597
 6H2  O8   O  OH1   0  -0.631   5.1200  -0.6424   0.2086
 6H2  O9   O  OH1   0  -0.646   3.9409   1.7947   0.2743
 6H2  C10  C  CR5   0   0.145  -0.4823  -0.2706   0.0554
 6H2  N11  N  N     0  -0.506  -1.1075   0.9353   0.0772
 6H2  C12  C  CR56  0   0.545  -2.3993   0.6756   0.0328
 6H2  N13  N  N     0  -0.509  -2.6241  -0.6903  -0.0179
 6H2  C14  C  CR15  0  -0.124  -1.3989  -1.2968  -0.0031
 6H2  C15  C  CR16  0  -0.407  -3.5121   1.5415   0.0298
 6H2  C16  C  CR16  0  -0.155  -4.7672   1.0101  -0.0223
 6H2  C17  C  CR16  0  -0.399  -4.9509  -0.3958  -0.0730
 6H2  C18  C  CR16  0   0.042  -3.8773  -1.2254  -0.0698
 6H2  H1   H  HCR6  0   0.269   1.2655   1.7504   0.1930
 6H2  H2   H  HCR6  0   0.266   3.4986  -2.6477   0.0732
 6H2  H3   H  HCR6  0   0.243   1.0519  -2.5279   0.0008
 6H2  H4   H  HOH1  0   0.473   5.5285   0.2279   0.2848
 6H2  H5   H  HOH1  0   0.482   3.4244   2.6077   0.2959
 6H2  H6   H  HCR5  0   0.298  -1.2974  -2.3683  -0.0346
 6H2  H7   H  HCR6  0   0.277  -3.3423   2.6085   0.0681
 6H2  H8   H  HCR6  0   0.274  -5.6311   1.6602  -0.0259
 6H2  H9   H  HCR6  0   0.279  -5.9430  -0.8207  -0.1146
 6H2  H10  H  HCR6  0   0.307  -3.9451  -2.3024  -0.1058

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
 6H2  O8   C5   single    1.349  0.020  1.349
 6H2  O9   C4   single    1.353  0.020  1.353
 6H2  C5   C4   aromatic  1.402  0.020  1.402
 6H2  C5   C6   aromatic  1.387  0.020  1.387
 6H2  C4   C3   aromatic  1.383  0.020  1.383
 6H2  C6   C7   aromatic  1.387  0.020  1.387
 6H2  C3   C2   aromatic  1.397  0.020  1.397
 6H2  C7   C2   aromatic  1.392  0.020  1.392
 6H2  C2   C10  single    1.462  0.020  1.462
 6H2  C10  C14  aromatic  1.377  0.020  1.377
 6H2  C10  N11  aromatic  1.358  0.020  1.358
 6H2  C14  N13  aromatic  1.367  0.020  1.367
 6H2  N11  C12  aromatic  1.318  0.020  1.318
 6H2  N13  C12  aromatic  1.385  0.020  1.385
 6H2  N13  C18  aromatic  1.364  0.020  1.364
 6H2  C12  C15  aromatic  1.410  0.020  1.410
 6H2  C18  C17  aromatic  1.357  0.020  1.357
 6H2  C15  C16  aromatic  1.364  0.020  1.364
 6H2  C17  C16  aromatic  1.419  0.020  1.419
 6H2  C3   H1   single    0.930  0.020  1.080
 6H2  C6   H2   single    0.930  0.020  1.080
 6H2  C7   H3   single    0.930  0.020  1.080
 6H2  O8   H4   single    0.850  0.020  0.980
 6H2  O9   H5   single    0.850  0.020  0.980
 6H2  C14  H6   single    0.930  0.020  1.080
 6H2  C15  H7   single    0.930  0.020  1.080
 6H2  C16  H8   single    0.930  0.020  1.080
 6H2  C17  H9   single    0.930  0.020  1.080
 6H2  C18  H10  single    0.930  0.020  1.080

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
 6H2  C10  C2   C7   121.71  3.000
 6H2  C10  C2   C3   119.76  3.000
 6H2  C7   C2   C3   118.53  3.000
 6H2  H1   C3   C4   119.58  3.000
 6H2  H1   C3   C2   119.44  3.000
 6H2  C4   C3   C2   120.98  3.000
 6H2  O9   C4   C5   116.03  3.000
 6H2  C5   C4   C3   120.15  3.000
 6H2  O9   C4   C3   123.82  3.000
 6H2  O8   C5   C6   119.23  3.000
 6H2  C6   C5   C4   118.91  3.000
 6H2  O8   C5   C4   121.86  3.000
 6H2  H2   C6   C7   120.14  3.000
 6H2  H2   C6   C5   119.10  3.000
 6H2  C7   C6   C5   120.76  3.000
 6H2  H3   C7   C6   118.72  3.000
 6H2  H3   C7   C2   120.62  3.000
 6H2  C6   C7   C2   120.66  3.000
 6H2  H4   O8   C5   110.58  3.000
 6H2  H5   O9   C4   110.90  3.000
 6H2  C14  C10  N11  110.85  3.000
 6H2  N11  C10  C2   121.50  3.000
 6H2  C14  C10  C2   127.66  3.000
 6H2  C12  N11  C10  105.99  3.000
 6H2  C15  C12  N13  118.51  3.000
 6H2  C15  C12  N11  130.72  3.000
 6H2  N13  C12  N11  110.76  3.000
 6H2  C18  N13  C14  130.54  3.000
 6H2  C18  N13  C12  122.51  3.000
 6H2  C14  N13  C12  106.95  3.000
 6H2  H6   C14  N13  121.71  3.000
 6H2  H6   C14  C10  132.85  3.000
 6H2  N13  C14  C10  105.45  3.000
 6H2  H7   C15  C16  122.03  3.000
 6H2  H7   C15  C12  118.82  3.000
 6H2  C16  C15  C12  119.15  3.000
 6H2  H8   C16  C17  119.49  3.000
 6H2  H8   C16  C15  120.08  3.000
 6H2  C17  C16  C15  120.43  3.000
 6H2  H9   C17  C18  119.10  3.000
 6H2  H9   C17  C16  120.67  3.000
 6H2  C18  C17  C16  120.23  3.000
 6H2  H10  C18  C17  124.07  3.000
 6H2  H10  C18  N13  116.77  3.000
 6H2  C17  C18  N13  119.16  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
 6H2  CONST_01  C5   C4   C3   C2     0.00  0.0  0
 6H2  CONST_02  C5   C6   C7   C2     0.00  0.0  0
 6H2  CONST_03  N13  C14  C10  C2   180.00  0.0  0
 6H2  CONST_04  C12  N11  C10  C2   180.00  0.0  0
 6H2  CONST_05  C6   C5   C4   C3     0.00  0.0  0
 6H2  CONST_06  C6   C7   C2   C3     0.00  0.0  0
 6H2  CONST_07  C14  C10  C2   C3   180.00  0.0  0
 6H2  CONST_08  N11  C10  C2   C3     0.00  0.0  0
 6H2  CONST_09  C7   C6   C5   C4     0.00  0.0  0
 6H2  CONST_10  C7   C2   C3   C4     0.00  0.0  0
 6H2  CONST_11  C10  C2   C3   C4   180.00  0.0  0
 6H2  CONST_12  C10  C2   C7   C6   180.00  0.0  0
 6H2  CONST_13  C14  C10  C2   C7     0.00  0.0  0
 6H2  CONST_14  N11  C10  C2   C7   180.00  0.0  0
 6H2  CONST_15  C12  N13  C14  C10    0.00  0.0  0
 6H2  CONST_16  C18  N13  C14  C10  180.00  0.0  0
 6H2  CONST_17  N13  C12  N11  C10    0.00  0.0  0
 6H2  CONST_18  C15  C12  N11  C10  180.00  0.0  0
 6H2  CONST_19  N13  C14  C10  N11    0.00  0.0  0
 6H2  CONST_20  C14  N13  C12  N11    0.00  0.0  0
 6H2  CONST_21  C18  N13  C12  N11  180.00  0.0  0
 6H2  CONST_22  C16  C15  C12  N11  180.00  0.0  0
 6H2  CONST_23  C14  C10  N11  C12    0.00  0.0  0
 6H2  CONST_24  C17  C18  N13  C12    0.00  0.0  0
 6H2  CONST_25  C17  C16  C15  C12    0.00  0.0  0
 6H2  CONST_26  C16  C15  C12  N13    0.00  0.0  0
 6H2  CONST_27  C16  C17  C18  N13    0.00  0.0  0
 6H2  CONST_28  C15  C12  N13  C14  180.00  0.0  0
 6H2  CONST_29  C17  C18  N13  C14  180.00  0.0  0
 6H2  CONST_30  C18  N13  C12  C15    0.00  0.0  0
 6H2  CONST_31  C18  C17  C16  C15    0.00  0.0  0
 6H2  CONST_32  O9   C4   C3   C2   180.00  0.0  0
 6H2  CONST_33  O8   C5   C4   C3   180.00  0.0  0
 6H2  CONST_34  O9   C4   C5   C6   180.00  0.0  0
 6H2  CONST_35  O8   C5   C6   C7   180.00  0.0  0
 6H2  CONST_36  H2   C6   C7   C2   180.00  0.0  0
 6H2  CONST_37  H6   C14  C10  C2     0.00  0.0  0
 6H2  CONST_38  H3   C7   C2   C3   180.00  0.0  0
 6H2  CONST_39  H1   C3   C4   C5   180.00  0.0  0
 6H2  CONST_40  H7   C15  C12  N11    0.00  0.0  0
 6H2  CONST_41  H10  C18  N13  C12  180.00  0.0  0
 6H2  CONST_42  H8   C16  C15  C12  180.00  0.0  0
 6H2  CONST_43  H9   C17  C18  N13  180.00  0.0  0

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
 6H2  plan-1  C2   0.020
 6H2  plan-1  C3   0.020
 6H2  plan-1  C4   0.020
 6H2  plan-1  C5   0.020
 6H2  plan-1  C6   0.020
 6H2  plan-1  C7   0.020
 6H2  plan-1  O8   0.020
 6H2  plan-1  O9   0.020
 6H2  plan-1  C10  0.020
 6H2  plan-1  H1   0.020
 6H2  plan-1  H2   0.020
 6H2  plan-1  H3   0.020
 6H2  plan-2  C2   0.020
 6H2  plan-2  C10  0.020
 6H2  plan-2  N11  0.020
 6H2  plan-2  C12  0.020
 6H2  plan-2  N13  0.020
 6H2  plan-2  C14  0.020
 6H2  plan-2  C15  0.020
 6H2  plan-2  C16  0.020
 6H2  plan-2  C17  0.020
 6H2  plan-2  C18  0.020
 6H2  plan-2  H6   0.020
 6H2  plan-2  H7   0.020
 6H2  plan-2  H8   0.020
 6H2  plan-2  H9   0.020
 6H2  plan-2  H10  0.020

