# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:31:21 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(Nc2n3cccc(C)c3nc2c4ccc(O)cc4)cc1
#
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
 8HZ  8HZ  4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol  ligand  44  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8HZ
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
 8HZ  C1   C  CR56  0   0.539  -0.7744  -2.7551   0.0089
 8HZ  C2   C  CR6   0  -0.066  -1.4327  -3.9785   0.2862
 8HZ  C5   C  CR16  0  -0.398  -3.3959  -3.0413  -0.7958
 8HZ  C6   C  CR16  0  -0.195  -2.7326  -4.0985  -0.1211
 8HZ  C7   C  CR5   0   0.170   0.5984  -1.1212  -0.1955
 8HZ  C8   C  CR6   0   0.004   1.8547  -0.3890  -0.0279
 8HZ  C9   C  CR16  0  -0.284   2.8501  -0.9072   0.8028
 8HZ  C10  C  CR16  0  -0.370   4.0500  -0.2444   0.9953
 8HZ  C11  C  CR16  0  -0.320   2.1145   0.8250  -0.6698
 8HZ  C12  C  CR16  0  -0.321   3.3103   1.4960  -0.4864
 8HZ  C14  C  CR6   0   0.349  -1.3349   1.6148  -0.6984
 8HZ  C15  C  CR16  0  -0.310  -1.4416   1.6259   0.6916
 8HZ  C17  C  CR16  0  -0.323  -1.6031   2.7968  -1.3944
 8HZ  C18  C  CR16  0  -0.288  -1.9696   3.9456  -0.7148
 8HZ  C19  C  CR6   0   0.073  -2.0816   3.9716   0.6750
 8HZ  C20  C  CH3   0  -0.723  -2.4989   5.2192   1.3996
 8HZ  C13  C  CR6   0   0.344   4.2894   0.9673   0.3518
 8HZ  C    C  CR5   0   0.375  -0.5733  -0.7010  -0.7979
 8HZ  N2   N  NH1   0  -0.811  -0.9681   0.4757  -1.3995
 8HZ  C16  C  CR16  0  -0.297  -1.8079   2.7893   1.3547
 8HZ  N1   N  N     0  -0.506   0.4584  -2.3797   0.2941
 8HZ  N    N  N     0  -0.525  -1.4505  -1.7588  -0.6554
 8HZ  C4   C  CR16  0   0.020  -2.7456  -1.8805  -1.0580
 8HZ  C3   C  CH3   0  -0.723  -0.6832  -5.0537   1.0021
 8HZ  H1   H  HCR6  0   0.276  -4.4235  -3.1533  -1.1090
 8HZ  H2   H  HCR6  0   0.263  -3.2707  -5.0174   0.0738
 8HZ  H3   H  HCR6  0   0.255   2.6824  -1.8469   1.3117
 8HZ  H4   H  HCR6  0   0.271   4.7997  -0.6739   1.6503
 8HZ  H5   H  HCR6  0   0.251   1.3830   1.2605  -1.3351
 8HZ  H6   H  HCR6  0   0.264   3.4879   2.4353  -0.9950
 8HZ  H7   H  HCR6  0   0.258  -1.2332   0.7303   1.2635
 8HZ  H8   H  HCR6  0   0.256  -1.5211   2.8153  -2.4753
 8HZ  H9   H  HCR6  0   0.244  -2.1694   4.8455  -1.2858
 8HZ  H10  H  HCH3  0   0.240  -3.5689   5.4079   1.2880
 8HZ  H11  H  HCH3  0   0.239  -2.2927   5.1470   2.4672
 8HZ  H12  H  HCH3  0   0.239  -1.9782   6.0989   1.0193
 8HZ  H13  H  HOH1  0   0.475   6.0335   1.1950   1.0965
 8HZ  H14  H  HNH1  0   0.396  -0.8855   0.5562  -2.4014
 8HZ  H15  H  HCR6  0   0.244  -1.8786   2.7674   2.4363
 8HZ  H17  H  HCR6  0   0.301  -3.1803  -1.0352  -1.5698
 8HZ  H18  H  HCH3  0   0.249  -0.3662  -4.7194   1.9912
 8HZ  H19  H  HCH3  0   0.248  -1.2976  -5.9438   1.1239
 8HZ  H20  H  HCH3  0   0.248   0.2201  -5.3328   0.4578
 8HZ  O    O  OH1   0  -0.629   5.4340   1.6602   0.5023

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
 8HZ  C15  C16  aromatic  1.388  0.020  1.388
 8HZ  C15  C14  aromatic  1.394  0.020  1.394
 8HZ  C16  C19  aromatic  1.391  0.020  1.391
 8HZ  C4   C5   aromatic  1.356  0.020  1.356
 8HZ  C4   N    aromatic  1.362  0.020  1.362
 8HZ  N2   C14  single    1.387  0.020  1.387
 8HZ  N2   C    single    1.379  0.020  1.379
 8HZ  C5   C6   aromatic  1.419  0.020  1.419
 8HZ  C14  C17  aromatic  1.398  0.020  1.398
 8HZ  C19  C20  single    1.502  0.020  1.502
 8HZ  C19  C18  aromatic  1.395  0.020  1.395
 8HZ  N    C    aromatic  1.382  0.020  1.382
 8HZ  N    C1   aromatic  1.375  0.020  1.375
 8HZ  C    C7   aromatic  1.383  0.020  1.383
 8HZ  C6   C2   aromatic  1.367  0.020  1.367
 8HZ  C17  C18  aromatic  1.384  0.020  1.384
 8HZ  C1   C2   aromatic  1.417  0.020  1.417
 8HZ  C1   N1   aromatic  1.320  0.020  1.320
 8HZ  C2   C3   single    1.493  0.020  1.493
 8HZ  C7   N1   aromatic  1.358  0.020  1.358
 8HZ  C7   C8   single    1.464  0.020  1.464
 8HZ  C8   C9   aromatic  1.396  0.020  1.396
 8HZ  C8   C11  aromatic  1.398  0.020  1.398
 8HZ  C9   C10  aromatic  1.384  0.020  1.384
 8HZ  C11  C12  aromatic  1.383  0.020  1.383
 8HZ  C10  C13  aromatic  1.393  0.020  1.393
 8HZ  C12  C13  aromatic  1.393  0.020  1.393
 8HZ  C13  O    single    1.346  0.020  1.346
 8HZ  C5   H1   single    0.930  0.020  1.080
 8HZ  C6   H2   single    0.930  0.020  1.080
 8HZ  C9   H3   single    0.930  0.020  1.080
 8HZ  C10  H4   single    0.930  0.020  1.080
 8HZ  C11  H5   single    0.930  0.020  1.080
 8HZ  C12  H6   single    0.930  0.020  1.080
 8HZ  C15  H7   single    0.930  0.020  1.080
 8HZ  C17  H8   single    0.930  0.020  1.080
 8HZ  C18  H9   single    0.930  0.020  1.080
 8HZ  C20  H10  single    0.970  0.020  1.090
 8HZ  C20  H11  single    0.970  0.020  1.090
 8HZ  C20  H12  single    0.970  0.020  1.090
 8HZ  O    H13  single    0.850  0.020  0.980
 8HZ  N2   H14  single    0.860  0.020  1.020
 8HZ  C16  H15  single    0.930  0.020  1.080
 8HZ  C4   H17  single    0.930  0.020  1.080
 8HZ  C3   H18  single    0.970  0.020  1.090
 8HZ  C3   H19  single    0.970  0.020  1.090
 8HZ  C3   H20  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
 8HZ  N    C1   N1   110.95  3.000
 8HZ  N1   C1   C2   129.59  3.000
 8HZ  N    C1   C2   119.46  3.000
 8HZ  C3   C2   C6   123.82  3.000
 8HZ  C3   C2   C1   118.84  3.000
 8HZ  C6   C2   C1   117.34  3.000
 8HZ  H1   C5   C4   119.27  3.000
 8HZ  H1   C5   C6   120.36  3.000
 8HZ  C4   C5   C6   120.37  3.000
 8HZ  H2   C6   C5   119.06  3.000
 8HZ  H2   C6   C2   119.56  3.000
 8HZ  C5   C6   C2   121.37  3.000
 8HZ  N1   C7   C    110.57  3.000
 8HZ  N1   C7   C8   120.73  3.000
 8HZ  C    C7   C8   128.69  3.000
 8HZ  C11  C8   C9   117.59  3.000
 8HZ  C11  C8   C7   122.78  3.000
 8HZ  C9   C8   C7   119.63  3.000
 8HZ  H3   C9   C10  119.01  3.000
 8HZ  H3   C9   C8   119.46  3.000
 8HZ  C10  C9   C8   121.53  3.000
 8HZ  H4   C10  C13  120.33  3.000
 8HZ  H4   C10  C9   119.58  3.000
 8HZ  C13  C10  C9   120.09  3.000
 8HZ  H5   C11  C12  118.12  3.000
 8HZ  H5   C11  C8   120.47  3.000
 8HZ  C12  C11  C8   121.41  3.000
 8HZ  H6   C12  C13  119.77  3.000
 8HZ  H6   C12  C11  120.02  3.000
 8HZ  C13  C12  C11  120.21  3.000
 8HZ  N2   C14  C17  119.58  3.000
 8HZ  C17  C14  C15  118.36  3.000
 8HZ  N2   C14  C15  122.06  3.000
 8HZ  H7   C15  C16  119.44  3.000
 8HZ  H7   C15  C14  120.34  3.000
 8HZ  C16  C15  C14  120.21  3.000
 8HZ  H8   C17  C18  119.70  3.000
 8HZ  H8   C17  C14  119.76  3.000
 8HZ  C18  C17  C14  120.55  3.000
 8HZ  H9   C18  C19  119.64  3.000
 8HZ  H9   C18  C17  118.62  3.000
 8HZ  C19  C18  C17  121.74  3.000
 8HZ  C16  C19  C20  121.67  3.000
 8HZ  C20  C19  C18  121.24  3.000
 8HZ  C16  C19  C18  117.09  3.000
 8HZ  H12  C20  H11  107.74  3.000
 8HZ  H12  C20  H10  107.02  3.000
 8HZ  H11  C20  H10  107.28  3.000
 8HZ  H12  C20  C19  111.66  3.000
 8HZ  H11  C20  C19  111.41  3.000
 8HZ  H10  C20  C19  111.50  3.000
 8HZ  O    C13  C12  118.00  3.000
 8HZ  O    C13  C10  122.83  3.000
 8HZ  C12  C13  C10  119.17  3.000
 8HZ  N    C    N2   121.10  3.000
 8HZ  N    C    C7   105.09  3.000
 8HZ  N2   C    C7   133.77  3.000
 8HZ  H14  N2   C    118.55  3.000
 8HZ  H14  N2   C14  117.28  3.000
 8HZ  C    N2   C14  123.77  3.000
 8HZ  H15  C16  C19  119.46  3.000
 8HZ  H15  C16  C15  118.48  3.000
 8HZ  C19  C16  C15  122.06  3.000
 8HZ  C7   N1   C1   106.38  3.000
 8HZ  C4   N    C    129.92  3.000
 8HZ  C    N    C1   107.00  3.000
 8HZ  C4   N    C1   123.07  3.000
 8HZ  H17  C4   N    116.95  3.000
 8HZ  H17  C4   C5   124.67  3.000
 8HZ  N    C4   C5   118.39  3.000
 8HZ  H20  C3   H19  108.30  3.000
 8HZ  H20  C3   H18  106.87  3.000
 8HZ  H19  C3   H18  108.24  3.000
 8HZ  H20  C3   C2   111.14  3.000
 8HZ  H19  C3   C2   111.05  3.000
 8HZ  H18  C3   C2   111.08  3.000
 8HZ  H13  O    C13  110.45  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
 8HZ  CONST_01  C5   C4   N    C1     0.00   0.0  0
 8HZ  CONST_02  C7   C    N    C1     0.00   0.0  0
 8HZ  CONST_03  C5   C6   C2   C1     0.00   0.0  0
 8HZ  CONST_04  C    C7   N1   C1     0.00   0.0  0
 8HZ  CONST_05  C8   C7   N1   C1   180.00   0.0  0
 8HZ  CONST_06  C4   C5   C6   C2     0.00   0.0  0
 8HZ  CONST_07  C4   N    C1   C2     0.00   0.0  0
 8HZ  CONST_08  C    N    C1   C2   180.00   0.0  0
 8HZ  CONST_09  C7   N1   C1   C2   180.00   0.0  0
 8HZ  CONST_10  C    N    C4   C5   180.00   0.0  0
 8HZ  CONST_11  N    C4   C5   C6     0.00   0.0  0
 8HZ  CONST_12  N    C1   C2   C6     0.00   0.0  0
 8HZ  CONST_13  N1   C1   C2   C6   180.00   0.0  0
 8HZ  CONST_14  C4   N    C    C7   180.00   0.0  0
 8HZ  CONST_15  N    C1   N1   C7     0.00   0.0  0
 8HZ  CONST_16  C10  C9   C8   C7   180.00   0.0  0
 8HZ  CONST_17  C12  C11  C8   C7   180.00   0.0  0
 8HZ  CONST_18  N    C    C7   C8   180.00   0.0  0
 8HZ  CONST_19  C13  C10  C9   C8     0.00   0.0  0
 8HZ  CONST_20  C13  C12  C11  C8     0.00   0.0  0
 8HZ  CONST_21  C    C7   C8   C9   180.00   0.0  0
 8HZ  CONST_22  N1   C7   C8   C9     0.00   0.0  0
 8HZ  CONST_23  C12  C11  C8   C9     0.00   0.0  0
 8HZ  CONST_24  C12  C13  C10  C9     0.00   0.0  0
 8HZ  CONST_25  C11  C8   C9   C10    0.00   0.0  0
 8HZ  CONST_26  C11  C12  C13  C10    0.00   0.0  0
 8HZ  CONST_27  C    C7   C8   C11    0.00   0.0  0
 8HZ  CONST_28  N1   C7   C8   C11  180.00   0.0  0
 8HZ  CONST_29  C19  C16  C15  C14    0.00   0.0  0
 8HZ  CONST_30  C19  C18  C17  C14    0.00   0.0  0
 8HZ  CONST_31  C18  C19  C16  C15    0.00   0.0  0
 8HZ  CONST_32  C18  C17  C14  C15    0.00   0.0  0
 8HZ  CONST_33  C16  C15  C14  C17    0.00   0.0  0
 8HZ  CONST_34  C16  C19  C18  C17    0.00   0.0  0
 8HZ  CONST_35  N1   C1   N    C      0.00   0.0  0
 8HZ  CONST_36  C4   N    C1   N1   180.00   0.0  0
 8HZ  CONST_37  N    C    C7   N1     0.00   0.0  0
 8HZ  CONST_38  N2   C    N    C1   180.00   0.0  0
 8HZ  CONST_39  C3   C2   C6   C5   180.00   0.0  0
 8HZ  CONST_40  N2   C    C7   C8     0.00   0.0  0
 8HZ  CONST_41  O    C13  C10  C9   180.00   0.0  0
 8HZ  CONST_42  O    C13  C12  C11  180.00   0.0  0
 8HZ  CONST_43  C20  C19  C16  C15  180.00   0.0  0
 8HZ  CONST_44  C20  C19  C18  C17  180.00   0.0  0
 8HZ  CONST_45  N2   C14  C17  C18  180.00   0.0  0
 8HZ  CONST_46  C16  C15  C14  N2   180.00   0.0  0
 8HZ  CONST_47  C4   N    C    N2     0.00   0.0  0
 8HZ  CONST_48  N1   C7   C    N2   180.00   0.0  0
 8HZ  CONST_49  C3   C2   C1   N1     0.00   0.0  0
 8HZ  CONST_50  C3   C2   C1   N    180.00   0.0  0
 8HZ  CONST_51  H17  C4   N    C1   180.00   0.0  0
 8HZ  CONST_52  H2   C6   C2   C1   180.00   0.0  0
 8HZ  CONST_53  H1   C5   C6   C2   180.00   0.0  0
 8HZ  CONST_54  H3   C9   C8   C7     0.00   0.0  0
 8HZ  CONST_55  H5   C11  C8   C7     0.00   0.0  0
 8HZ  CONST_56  H4   C10  C9   C8   180.00   0.0  0
 8HZ  CONST_57  H6   C12  C11  C8   180.00   0.0  0
 8HZ  CONST_58  H15  C16  C15  C14  180.00   0.0  0
 8HZ  CONST_59  H9   C18  C17  C14  180.00   0.0  0
 8HZ  CONST_60  H8   C17  C14  C15  180.00   0.0  0
 8HZ  CONST_61  H7   C15  C14  C17  180.00   0.0  0
 8HZ  Var_01    C14  N2   C    C7   -77.39  30.0  2
 8HZ  Var_02    C    N2   C14  C15   -5.52  30.0  2
 8HZ  Var_03    H18  C3   C2   C1    61.05  30.0  2
 8HZ  Var_04    H10  C20  C19  C18   74.70  30.0  2

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
 8HZ  plan-1  C7   0.020
 8HZ  plan-1  C8   0.020
 8HZ  plan-1  C9   0.020
 8HZ  plan-1  C10  0.020
 8HZ  plan-1  C11  0.020
 8HZ  plan-1  C12  0.020
 8HZ  plan-1  C13  0.020
 8HZ  plan-1  H3   0.020
 8HZ  plan-1  H4   0.020
 8HZ  plan-1  H5   0.020
 8HZ  plan-1  H6   0.020
 8HZ  plan-1  O    0.020
 8HZ  plan-2  C14  0.020
 8HZ  plan-2  C15  0.020
 8HZ  plan-2  C17  0.020
 8HZ  plan-2  C18  0.020
 8HZ  plan-2  C19  0.020
 8HZ  plan-2  C20  0.020
 8HZ  plan-2  N2   0.020
 8HZ  plan-2  C16  0.020
 8HZ  plan-2  H7   0.020
 8HZ  plan-2  H8   0.020
 8HZ  plan-2  H9   0.020
 8HZ  plan-2  H15  0.020
 8HZ  plan-3  C1   0.020
 8HZ  plan-3  C2   0.020
 8HZ  plan-3  C5   0.020
 8HZ  plan-3  C6   0.020
 8HZ  plan-3  C7   0.020
 8HZ  plan-3  C8   0.020
 8HZ  plan-3  C    0.020
 8HZ  plan-3  N2   0.020
 8HZ  plan-3  N1   0.020
 8HZ  plan-3  N    0.020
 8HZ  plan-3  C4   0.020
 8HZ  plan-3  C3   0.020
 8HZ  plan-3  H1   0.020
 8HZ  plan-3  H2   0.020
 8HZ  plan-3  H17  0.020

