# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 14:08:25 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 2-(6-fluoro-3-{[(4-methoxyphenyl)methyl]amino}imidazo[1,2-a]pyridin-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNc2n3cc(F)ccc3nc2c4ccccc4O)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
 9LX  9LX  2-(6-fluoro-3-{[(4-methoxyphenyl)methyl]amino}imidazo[1,2-a]pyridin-2-yl)phenol  ligand  45  27  .  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_9LX
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
 9LX  C10  C  CR5   0   0.128  -2.0770  -0.2282  -0.2211
 9LX  C11  C  CR6   0  -0.073  -1.7708  -1.6172  -0.5830
 9LX  C12  C  CR16  0  -0.284  -0.6929  -1.9083  -1.4161
 9LX  C13  C  CR16  0  -0.274  -0.3682  -3.2113  -1.7629
 9LX  C14  C  CR16  0  -0.250  -1.1412  -4.2534  -1.2715
 9LX  C15  C  CR16  0  -0.383  -2.2210  -3.9916  -0.4421
 9LX  C16  C  CR6   0   0.322  -2.5391  -2.6816  -0.0910
 9LX  C19  C  CR56  0   0.524  -3.2074   1.5620   0.0395
 9LX  C20  C  CR16  0  -0.380  -4.1772   2.5816   0.1190
 9LX  C21  C  CR16  0  -0.313  -3.8272   3.8093   0.5968
 9LX  C22  C  CR6   0   0.404  -2.4934   4.0280   1.0042
 9LX  C24  C  CR16  0  -0.144  -1.5458   3.0644   0.9382
 9LX  C26  C  CR16  0  -0.298   3.6376   1.3585  -0.1517
 9LX  C27  C  CR16  0  -0.329   4.9048   0.8138  -0.0373
 9LX  C01  C  CH3   0  -0.436   6.5424  -2.4054   0.3459
 9LX  C03  C  CR6   0   0.367   5.0644  -0.5649   0.1037
 9LX  C04  C  CR16  0  -0.368   3.9336  -1.3795   0.1318
 9LX  C05  C  CR16  0  -0.278   2.6706  -0.8132   0.0131
 9LX  C06  C  CR6   0   0.067   2.4984   0.5573  -0.1362
 9LX  C07  C  CH2   0  -0.353   1.1307   1.1606  -0.3166
 9LX  C09  C  CR5   0   0.390  -1.1800   0.6909   0.2908
 9LX  O17  O  OH1   0  -0.617  -3.5619  -2.3971   0.7353
 9LX  N18  N  N     0  -0.481  -3.3095   0.3130  -0.3729
 9LX  F23  F  F     0  -0.304  -2.1578   5.2376   1.4719
 9LX  N25  N  N     0  -0.526  -1.9196   1.8456   0.4510
 9LX  H1   H  HCR6  0   0.256  -0.1063  -1.0909  -1.8154
 9LX  H2   H  HCR6  0   0.253   0.4739  -3.4061  -2.4131
 9LX  H3   H  HCR6  0   0.260  -0.9078  -5.2778  -1.5310
 9LX  H4   H  HCR6  0   0.269  -2.8191  -4.8109  -0.0583
 9LX  H5   H  HCR6  0   0.290  -5.1873   2.3667  -0.1997
 9LX  H6   H  HCR6  0   0.297  -4.5506   4.6095   0.6700
 9LX  H7   H  HCR6  0   0.319  -0.5204   3.2035   1.2478
 9LX  H8   H  HCR6  0   0.250   3.5353   2.4328  -0.2522
 9LX  H9   H  HCR6  0   0.260   5.7774   1.4549  -0.0504
 9LX  H10  H  HCH3  0   0.227   6.0761  -2.8034   1.2510
 9LX  H11  H  HCH3  0   0.227   6.1676  -2.9632  -0.5166
 9LX  H12  H  HCH3  0   0.259   7.6178  -2.5497   0.4143
 9LX  H13  H  HCR6  0   0.276   4.0141  -2.4522   0.2445
 9LX  H14  H  HCR6  0   0.257   1.8032  -1.4606   0.0443
 9LX  H15  H  HCH2  0   0.238   1.2062   2.2516  -0.2261
 9LX  H16  H  HCH2  0   0.257   0.7738   0.9666  -1.3314
 9LX  H17  H  HNH1  0   0.371   0.3781   0.7726   1.5691
 9LX  H18  H  HOH1  0   0.475  -3.9860  -3.2112   1.0293
 9LX  N08  N  NH1   0  -0.678   0.1630   0.5712   0.6005
 9LX  O02  O  O2    0  -0.472   6.3305  -1.0148   0.2091

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
 9LX  C14  C15  aromatic  1.386  0.020  1.386
 9LX  C14  C13  aromatic  1.387  0.020  1.387
 9LX  C15  C16  aromatic  1.393  0.020  1.393
 9LX  C13  C12  aromatic  1.387  0.020  1.387
 9LX  C16  O17  single    1.345  0.020  1.345
 9LX  C16  C11  aromatic  1.402  0.020  1.402
 9LX  C12  C11  aromatic  1.393  0.020  1.393
 9LX  C11  C10  single    1.468  0.020  1.468
 9LX  C10  N18  aromatic  1.355  0.020  1.355
 9LX  C10  C09  aromatic  1.383  0.020  1.383
 9LX  N18  C19  aromatic  1.319  0.020  1.319
 9LX  C09  N08  single    1.383  0.020  1.383
 9LX  C09  N25  aromatic  1.381  0.020  1.381
 9LX  C19  N25  aromatic  1.381  0.020  1.381
 9LX  C19  C20  aromatic  1.409  0.020  1.409
 9LX  N08  C07  single    1.458  0.020  1.458
 9LX  N25  C24  aromatic  1.365  0.020  1.365
 9LX  C20  C21  aromatic  1.363  0.020  1.363
 9LX  C07  C06  single    1.506  0.020  1.506
 9LX  C05  C06  aromatic  1.389  0.020  1.389
 9LX  C05  C04  aromatic  1.389  0.020  1.389
 9LX  C24  C22  aromatic  1.353  0.020  1.353
 9LX  C21  C22  aromatic  1.412  0.020  1.412
 9LX  C06  C26  aromatic  1.393  0.020  1.393
 9LX  C22  F23  single    1.340  0.020  1.340
 9LX  C04  C03  aromatic  1.394  0.020  1.394
 9LX  C26  C27  aromatic  1.384  0.020  1.384
 9LX  C03  C27  aromatic  1.395  0.020  1.395
 9LX  C03  O02  single    1.348  0.020  1.348
 9LX  O02  C01  single    1.413  0.020  1.413
 9LX  C12  H1   single    0.930  0.020  1.080
 9LX  C13  H2   single    0.930  0.020  1.080
 9LX  C14  H3   single    0.930  0.020  1.080
 9LX  C15  H4   single    0.930  0.020  1.080
 9LX  C20  H5   single    0.930  0.020  1.080
 9LX  C21  H6   single    0.930  0.020  1.080
 9LX  C24  H7   single    0.930  0.020  1.080
 9LX  C26  H8   single    0.930  0.020  1.080
 9LX  C27  H9   single    0.930  0.020  1.080
 9LX  C01  H10  single    0.970  0.020  1.090
 9LX  C01  H11  single    0.970  0.020  1.090
 9LX  C01  H12  single    0.970  0.020  1.090
 9LX  C04  H13  single    0.930  0.020  1.080
 9LX  C05  H14  single    0.930  0.020  1.080
 9LX  C07  H15  single    0.970  0.020  1.090
 9LX  C07  H16  single    0.970  0.020  1.090
 9LX  N08  H17  single    0.890  0.020  1.040
 9LX  O17  H18  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
 9LX  N18  C10  C09  111.48  3.000
 9LX  C09  C10  C11  125.81  3.000
 9LX  N18  C10  C11  122.71  3.000
 9LX  C16  C11  C12  118.38  3.000
 9LX  C12  C11  C10  120.44  3.000
 9LX  C16  C11  C10  121.17  3.000
 9LX  H1   C12  C13  119.36  3.000
 9LX  H1   C12  C11  118.83  3.000
 9LX  C13  C12  C11  121.80  3.000
 9LX  H2   C13  C14  120.76  3.000
 9LX  H2   C13  C12  120.12  3.000
 9LX  C14  C13  C12  119.12  3.000
 9LX  H3   C14  C15  119.35  3.000
 9LX  H3   C14  C13  120.38  3.000
 9LX  C15  C14  C13  120.26  3.000
 9LX  H4   C15  C16  119.69  3.000
 9LX  H4   C15  C14  119.90  3.000
 9LX  C16  C15  C14  120.41  3.000
 9LX  O17  C16  C15  121.82  3.000
 9LX  O17  C16  C11  118.14  3.000
 9LX  C15  C16  C11  120.02  3.000
 9LX  N25  C19  N18  111.08  3.000
 9LX  N25  C19  C20  118.43  3.000
 9LX  N18  C19  C20  130.48  3.000
 9LX  H5   C20  C21  121.50  3.000
 9LX  H5   C20  C19  118.86  3.000
 9LX  C21  C20  C19  119.65  3.000
 9LX  H6   C21  C22  119.86  3.000
 9LX  H6   C21  C20  121.23  3.000
 9LX  C22  C21  C20  118.90  3.000
 9LX  F23  C22  C24  118.99  3.000
 9LX  F23  C22  C21  118.52  3.000
 9LX  C24  C22  C21  122.49  3.000
 9LX  H7   C24  N25  118.52  3.000
 9LX  H7   C24  C22  123.99  3.000
 9LX  N25  C24  C22  117.49  3.000
 9LX  H8   C26  C06  119.60  3.000
 9LX  H8   C26  C27  118.96  3.000
 9LX  C06  C26  C27  121.44  3.000
 9LX  H9   C27  C03  119.61  3.000
 9LX  H9   C27  C26  120.25  3.000
 9LX  C03  C27  C26  120.13  3.000
 9LX  H12  C01  H11  108.73  3.000
 9LX  H12  C01  H10  108.75  3.000
 9LX  H11  C01  H10  108.73  3.000
 9LX  H12  C01  O02  106.56  3.000
 9LX  H11  C01  O02  111.97  3.000
 9LX  H10  C01  O02  111.99  3.000
 9LX  C04  C03  O02  124.43  3.000
 9LX  O02  C03  C27  116.44  3.000
 9LX  C04  C03  C27  119.13  3.000
 9LX  H13  C04  C05  118.74  3.000
 9LX  H13  C04  C03  121.42  3.000
 9LX  C05  C04  C03  119.84  3.000
 9LX  H14  C05  C06  119.57  3.000
 9LX  H14  C05  C04  118.83  3.000
 9LX  C06  C05  C04  121.60  3.000
 9LX  C07  C06  C05  121.38  3.000
 9LX  C05  C06  C26  117.86  3.000
 9LX  C07  C06  C26  120.74  3.000
 9LX  H16  C07  H15  105.99  3.000
 9LX  H16  C07  N08  107.19  3.000
 9LX  H15  C07  N08  113.31  3.000
 9LX  H16  C07  C06  109.68  3.000
 9LX  H15  C07  C06  109.02  3.000
 9LX  N08  C07  C06  111.45  3.000
 9LX  N25  C09  N08  124.50  3.000
 9LX  N25  C09  C10  104.56  3.000
 9LX  N08  C09  C10  130.94  3.000
 9LX  H18  O17  C16  110.07  3.000
 9LX  C19  N18  C10  105.83  3.000
 9LX  C09  N25  C24  129.92  3.000
 9LX  C24  N25  C19  123.03  3.000
 9LX  C09  N25  C19  107.04  3.000
 9LX  H17  N08  C09  113.78  3.000
 9LX  H17  N08  C07  112.36  3.000
 9LX  C09  N08  C07  117.95  3.000
 9LX  C03  O02  C01  118.48  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
 9LX  CONST_01  C15  C16  C11  C10   180.00   0.0  0
 9LX  CONST_02  C13  C12  C11  C10   180.00   0.0  0
 9LX  CONST_03  N25  C19  N18  C10     0.00   0.0  0
 9LX  CONST_04  C20  C19  N18  C10   180.00   0.0  0
 9LX  CONST_05  C19  N25  C09  C10     0.00   0.0  0
 9LX  CONST_06  C24  N25  C09  C10   180.00   0.0  0
 9LX  CONST_07  C14  C15  C16  C11     0.00   0.0  0
 9LX  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 9LX  CONST_09  C19  N18  C10  C11   180.00   0.0  0
 9LX  CONST_10  N25  C09  C10  C11   180.00   0.0  0
 9LX  CONST_11  C15  C14  C13  C12     0.00   0.0  0
 9LX  CONST_12  C15  C16  C11  C12     0.00   0.0  0
 9LX  CONST_15  C16  C15  C14  C13     0.00   0.0  0
 9LX  CONST_16  C16  C11  C12  C13     0.00   0.0  0
 9LX  CONST_19  C09  C10  N18  C19     0.00   0.0  0
 9LX  CONST_20  C22  C24  N25  C19     0.00   0.0  0
 9LX  CONST_21  C22  C21  C20  C19     0.00   0.0  0
 9LX  CONST_22  C09  N25  C19  C20   180.00   0.0  0
 9LX  CONST_23  C24  N25  C19  C20     0.00   0.0  0
 9LX  CONST_24  C24  C22  C21  C20     0.00   0.0  0
 9LX  CONST_25  N18  C19  C20  C21   180.00   0.0  0
 9LX  CONST_26  N25  C19  C20  C21     0.00   0.0  0
 9LX  CONST_27  N25  C24  C22  C21     0.00   0.0  0
 9LX  CONST_28  C09  N25  C24  C22   180.00   0.0  0
 9LX  CONST_29  N18  C19  N25  C24   180.00   0.0  0
 9LX  CONST_30  C04  C05  C06  C26     0.00   0.0  0
 9LX  CONST_31  C04  C03  C27  C26     0.00   0.0  0
 9LX  CONST_32  C05  C06  C26  C27     0.00   0.0  0
 9LX  CONST_33  C05  C04  C03  C27     0.00   0.0  0
 9LX  CONST_34  C06  C05  C04  C03     0.00   0.0  0
 9LX  CONST_35  C06  C26  C27  C03     0.00   0.0  0
 9LX  CONST_36  N18  C19  N25  C09     0.00   0.0  0
 9LX  CONST_37  N25  C09  C10  N18     0.00   0.0  0
 9LX  CONST_38  O17  C16  C11  C10     0.00   0.0  0
 9LX  CONST_39  N08  C09  C10  C11     0.00   0.0  0
 9LX  CONST_40  O17  C16  C11  C12   180.00   0.0  0
 9LX  CONST_41  O17  C16  C15  C14   180.00   0.0  0
 9LX  CONST_42  N08  C09  N25  C19   180.00   0.0  0
 9LX  CONST_43  F23  C22  C21  C20   180.00   0.0  0
 9LX  CONST_44  N08  C09  N25  C24     0.00   0.0  0
 9LX  CONST_45  O02  C03  C27  C26   180.00   0.0  0
 9LX  CONST_46  C07  C06  C26  C27   180.00   0.0  0
 9LX  CONST_47  C05  C04  C03  O02   180.00   0.0  0
 9LX  CONST_48  C07  C06  C05  C04   180.00   0.0  0
 9LX  CONST_49  N18  C10  C09  N08   180.00   0.0  0
 9LX  CONST_50  N25  C24  C22  F23   180.00   0.0  0
 9LX  CONST_51  H1   C12  C11  C10     0.00   0.0  0
 9LX  CONST_52  H4   C15  C16  C11   180.00   0.0  0
 9LX  CONST_53  H2   C13  C12  C11   180.00   0.0  0
 9LX  CONST_54  H3   C14  C13  C12   180.00   0.0  0
 9LX  CONST_55  H7   C24  N25  C19   180.00   0.0  0
 9LX  CONST_56  H6   C21  C20  C19   180.00   0.0  0
 9LX  CONST_57  H5   C20  C21  C22   180.00   0.0  0
 9LX  CONST_58  H14  C05  C06  C26   180.00   0.0  0
 9LX  CONST_59  H13  C04  C03  C27   180.00   0.0  0
 9LX  CONST_60  H8   C26  C27  C03   180.00   0.0  0
 9LX  CONST_61  H9   C27  C03  C04   180.00   0.0  0
 9LX  Var_01    N08  C07  C06  C26  -138.12  30.0  2
 9LX  Var_02    C04  C03  O02  C01     0.59  30.0  2
 9LX  Var_03    C09  N08  C07  C06  -159.86  30.0  2
 9LX  Var_04    H10  C01  O02  C03   -61.17  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
 9LX  plan-1  C10  0.020
 9LX  plan-1  C11  0.020
 9LX  plan-1  C12  0.020
 9LX  plan-1  C13  0.020
 9LX  plan-1  C14  0.020
 9LX  plan-1  C15  0.020
 9LX  plan-1  C16  0.020
 9LX  plan-1  O17  0.020
 9LX  plan-1  H1   0.020
 9LX  plan-1  H2   0.020
 9LX  plan-1  H3   0.020
 9LX  plan-1  H4   0.020
 9LX  plan-2  C26  0.020
 9LX  plan-2  C27  0.020
 9LX  plan-2  C03  0.020
 9LX  plan-2  C04  0.020
 9LX  plan-2  C05  0.020
 9LX  plan-2  C06  0.020
 9LX  plan-2  C07  0.020
 9LX  plan-2  H8   0.020
 9LX  plan-2  H9   0.020
 9LX  plan-2  H13  0.020
 9LX  plan-2  H14  0.020
 9LX  plan-2  O02  0.020
 9LX  plan-3  C10  0.020
 9LX  plan-3  C11  0.020
 9LX  plan-3  C19  0.020
 9LX  plan-3  C20  0.020
 9LX  plan-3  C21  0.020
 9LX  plan-3  C22  0.020
 9LX  plan-3  C24  0.020
 9LX  plan-3  C09  0.020
 9LX  plan-3  N18  0.020
 9LX  plan-3  F23  0.020
 9LX  plan-3  N25  0.020
 9LX  plan-3  H5   0.020
 9LX  plan-3  H6   0.020
 9LX  plan-3  H7   0.020
 9LX  plan-3  N08  0.020
 9LX  plan-4  C07  0.020
 9LX  plan-4  C09  0.020
 9LX  plan-4  H17  0.020
 9LX  plan-4  N08  0.020

