# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 06:21:11 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)[C@@H]1CC[C@H](CC1)NC(=O)c2ccc3nc(cn3c2)c4ccccc4
#
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
 VH7  VH7  N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide  ligand  55  28  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VH7
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
 VH7  C17  C  CH2   0  -0.442  -5.7035  -11.1680  71.4010
 VH7  C20  C  CH1   0  -0.050  -5.5757   -9.6873  71.7321
 VH7  C22  C  CH2   0  -0.425  -6.7930   -9.2205  72.5243
 VH7  C05  C  CT    0   0.222  -7.3736  -12.4193  74.7213
 VH7  C06  C  CH3   0  -0.679  -7.5837  -13.8851  74.3314
 VH7  C12  C  CH1   0  -0.210  -7.1205  -11.5496  73.4715
 VH7  C14  C  CH2   0  -0.437  -5.9029  -12.0048  72.6593
 VH7  C25  C  CH2   0  -0.439  -6.9844  -10.0560  73.7864
 VH7  C32  C  CR6   0  -0.204  -4.5216   -7.2032  69.0739
 VH7  C33  C  CR16  0  -0.152  -4.4473   -5.7887  68.9330
 VH7  C35  C  CR16  0  -0.397  -4.2469   -5.2212  67.7130
 VH7  C37  C  CR56  0   0.546  -4.0801   -6.0514  66.5843
 VH7  C39  C  CR5   0   0.140  -3.7535   -6.9499  64.6734
 VH7  C40  C  CR15  0  -0.106  -3.9227   -7.9997  65.5458
 VH7  C43  C  CR16  0   0.045  -4.3541   -7.9971  67.9811
 VH7  C45  C  CR6   0   0.030  -3.5009   -7.0181  63.2333
 VH7  C46  C  CR16  0  -0.300  -3.4955   -5.8517  62.4670
 VH7  C48  C  CR16  0  -0.237  -3.2608   -5.9044  61.1011
 VH7  C50  C  CR16  0  -0.265  -3.0272   -7.1222  60.4766
 VH7  C52  C  CR16  0  -0.233  -3.0278   -8.2888  61.2316
 VH7  C54  C  CR16  0  -0.335  -3.2615   -8.2378  62.5967
 VH7  N28  N  NH1   0  -0.651  -5.3852   -8.9287  70.5095
 VH7  N38  N  N     0  -0.494  -3.8541   -5.7582  65.3230
 VH7  N42  N  N     0  -0.519  -4.1343   -7.4247  66.7681
 VH7  O10  O  OH1   0  -0.677  -6.2253  -12.2936  75.5496
 VH7  O31  O  O     0  -0.479  -4.1767   -7.2364  71.4066
 VH7  H18  H  HCH2  0   0.219  -6.5551  -11.3132  70.7259
 VH7  H19  H  HCH2  0   0.239  -4.8127  -11.5069  70.8664
 VH7  H21  H  HCH1  0   0.237  -4.6838   -9.5459  72.3488
 VH7  H23  H  HCH2  0   0.236  -6.6860   -8.1658  72.7878
 VH7  H24  H  HCH2  0   0.213  -7.6825   -9.3007  71.8894
 VH7  H04  H  HCH3  0   0.227  -8.8295  -12.6161  76.3159
 VH7  H03  H  HCH3  0   0.234  -8.5011  -10.9424  75.8814
 VH7  H02  H  HCH3  0   0.221  -9.4974  -11.9498  74.8307
 VH7  H07  H  HCH3  0   0.227  -7.8266  -14.4817  75.2142
 VH7  H09  H  HCH3  0   0.221  -8.4133  -13.9889  73.6305
 VH7  H08  H  HCH3  0   0.234  -6.6981  -14.3235  73.8727
 VH7  H13  H  HCH1  0   0.215  -8.0067  -11.6706  72.8340
 VH7  H15  H  HCH2  0   0.236  -5.9999  -13.0500  72.3623
 VH7  H16  H  HCH2  0   0.219  -5.0030  -11.9400  73.2782
 VH7  H27  H  HCH2  0   0.217  -6.1346   -9.8979  74.4577
 VH7  H26  H  HCH2  0   0.236  -7.8665   -9.6866  74.3112
 VH7  H34  H  HCR6  0   0.272  -4.5638   -5.1646  69.8081
 VH7  H36  H  HCR6  0   0.280  -4.2024   -4.1490  67.5826
 VH7  H41  H  HCR5  0   0.305  -3.9239   -9.0686  65.4146
 VH7  H44  H  HCR6  0   0.313  -4.3540   -9.0783  68.0052
 VH7  H47  H  HCR6  0   0.251  -3.6792   -4.8991  62.9459
 VH7  H49  H  HCR6  0   0.255  -3.2618   -4.9897  60.5225
 VH7  H51  H  HCR6  0   0.256  -2.8433   -7.1632  59.4110
 VH7  H53  H  HCR6  0   0.256  -2.8425   -9.2433  60.7561
 VH7  H55  H  HCR6  0   0.249  -3.2499   -9.1588  63.1665
 VH7  H29  H  HNH1  0   0.401  -5.9200   -9.2199  69.7050
 VH7  H11  H  HOH1  0   0.440  -6.3579  -12.8387  76.3323
 VH7  C01  C  CH3   0  -0.679  -8.6189  -11.9475  75.4776
 VH7  C30  C  C     0   0.518  -4.6833   -7.7874  70.4393

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
 VH7  C50  C48  aromatic  1.388  0.020  1.388
 VH7  C50  C52  aromatic  1.390  0.020  1.390
 VH7  C48  C46  aromatic  1.387  0.020  1.387
 VH7  C52  C54  aromatic  1.386  0.020  1.386
 VH7  C46  C45  aromatic  1.396  0.020  1.396
 VH7  C54  C45  aromatic  1.397  0.020  1.397
 VH7  C45  C39  single    1.464  0.020  1.464
 VH7  C39  N38  aromatic  1.361  0.020  1.361
 VH7  C39  C40  aromatic  1.375  0.020  1.375
 VH7  N38  C37  aromatic  1.315  0.020  1.315
 VH7  C40  N42  aromatic  1.367  0.020  1.367
 VH7  C37  N42  aromatic  1.387  0.020  1.387
 VH7  C37  C35  aromatic  1.411  0.020  1.411
 VH7  N42  C43  aromatic  1.359  0.020  1.359
 VH7  C35  C33  aromatic  1.360  0.020  1.360
 VH7  C43  C32  aromatic  1.361  0.020  1.361
 VH7  C33  C32  aromatic  1.423  0.020  1.423
 VH7  C32  C30  single    1.494  0.020  1.494
 VH7  C30  N28  single    1.342  0.020  1.342
 VH7  C30  O31  double    1.223  0.020  1.223
 VH7  N28  C20  single    1.451  0.020  1.451
 VH7  C17  C20  single    1.523  0.020  1.523
 VH7  C17  C14  single    1.524  0.020  1.524
 VH7  C20  C22  single    1.526  0.020  1.526
 VH7  C22  C25  single    1.526  0.020  1.526
 VH7  C14  C12  single    1.533  0.020  1.533
 VH7  C12  C25  single    1.533  0.020  1.533
 VH7  C12  C05  single    1.544  0.020  1.544
 VH7  C06  C05  single    1.531  0.020  1.531
 VH7  C05  C01  single    1.532  0.020  1.532
 VH7  C05  O10  single    1.421  0.020  1.421
 VH7  C17  H18  single    0.970  0.020  1.090
 VH7  C17  H19  single    0.970  0.020  1.090
 VH7  C20  H21  single    0.970  0.020  1.090
 VH7  C22  H23  single    0.970  0.020  1.090
 VH7  C22  H24  single    0.970  0.020  1.090
 VH7  C01  H04  single    0.970  0.020  1.090
 VH7  C01  H03  single    0.970  0.020  1.090
 VH7  C01  H02  single    0.970  0.020  1.090
 VH7  C06  H07  single    0.970  0.020  1.090
 VH7  C06  H09  single    0.970  0.020  1.090
 VH7  C06  H08  single    0.970  0.020  1.090
 VH7  C12  H13  single    0.970  0.020  1.090
 VH7  C14  H15  single    0.970  0.020  1.090
 VH7  C14  H16  single    0.970  0.020  1.090
 VH7  C25  H27  single    0.970  0.020  1.090
 VH7  C25  H26  single    0.970  0.020  1.090
 VH7  C33  H34  single    0.930  0.020  1.080
 VH7  C35  H36  single    0.930  0.020  1.080
 VH7  C40  H41  single    0.930  0.020  1.080
 VH7  C43  H44  single    0.930  0.020  1.080
 VH7  C46  H47  single    0.930  0.020  1.080
 VH7  C48  H49  single    0.930  0.020  1.080
 VH7  C50  H51  single    0.930  0.020  1.080
 VH7  C52  H53  single    0.930  0.020  1.080
 VH7  C54  H55  single    0.930  0.020  1.080
 VH7  N28  H29  single    0.860  0.020  1.020
 VH7  O10  H11  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
 VH7  H19  C17  H18  106.91  3.000
 VH7  H19  C17  C14  109.89  3.000
 VH7  H18  C17  C14  109.51  3.000
 VH7  H19  C17  C20  109.85  3.000
 VH7  H18  C17  C20  109.14  3.000
 VH7  C14  C17  C20  111.43  3.000
 VH7  H21  C20  N28  107.49  3.000
 VH7  H21  C20  C22  108.56  3.000
 VH7  N28  C20  C22  112.47  3.000
 VH7  H21  C20  C17  108.47  3.000
 VH7  C22  C20  C17  110.09  3.000
 VH7  N28  C20  C17  109.64  3.000
 VH7  H24  C22  H23  106.86  3.000
 VH7  H24  C22  C25  109.72  3.000
 VH7  H23  C22  C25  109.96  3.000
 VH7  H24  C22  C20  108.93  3.000
 VH7  H23  C22  C20  110.03  3.000
 VH7  C25  C22  C20  111.23  3.000
 VH7  O10  C05  C12  106.83  3.000
 VH7  O10  C05  C06  110.11  3.000
 VH7  C12  C05  C06  110.84  3.000
 VH7  O10  C05  C01  109.99  3.000
 VH7  C06  C05  C01  108.00  3.000
 VH7  C12  C05  C01  111.07  3.000
 VH7  H08  C06  H09  108.02  3.000
 VH7  H08  C06  H07  107.53  3.000
 VH7  H09  C06  H07  107.34  3.000
 VH7  H08  C06  C05  112.39  3.000
 VH7  H09  C06  C05  111.04  3.000
 VH7  H07  C06  C05  110.33  3.000
 VH7  H13  C12  C25  107.36  3.000
 VH7  H13  C12  C14  107.49  3.000
 VH7  C25  C12  C14  109.13  3.000
 VH7  H13  C12  C05  106.00  3.000
 VH7  C25  C12  C05  113.41  3.000
 VH7  C14  C12  C05  113.07  3.000
 VH7  H16  C14  H15  106.49  3.000
 VH7  H16  C14  C12  109.64  3.000
 VH7  H15  C14  C12  110.99  3.000
 VH7  H16  C14  C17  109.08  3.000
 VH7  H15  C14  C17  108.23  3.000
 VH7  C12  C14  C17  112.23  3.000
 VH7  H26  C25  H27  106.50  3.000
 VH7  H26  C25  C12  110.92  3.000
 VH7  H27  C25  C12  109.62  3.000
 VH7  H26  C25  C22  108.30  3.000
 VH7  H27  C25  C22  109.32  3.000
 VH7  C12  C25  C22  112.02  3.000
 VH7  C43  C32  C33  119.58  3.000
 VH7  C33  C32  C30  118.99  3.000
 VH7  C43  C32  C30  121.27  3.000
 VH7  H34  C33  C35  120.06  3.000
 VH7  H34  C33  C32  119.20  3.000
 VH7  C35  C33  C32  120.73  3.000
 VH7  H36  C35  C37  118.84  3.000
 VH7  H36  C35  C33  121.87  3.000
 VH7  C37  C35  C33  119.29  3.000
 VH7  N42  C37  N38  110.78  3.000
 VH7  N42  C37  C35  118.17  3.000
 VH7  N38  C37  C35  131.04  3.000
 VH7  N38  C39  C45  121.54  3.000
 VH7  N38  C39  C40  110.89  3.000
 VH7  C45  C39  C40  127.57  3.000
 VH7  H41  C40  N42  121.75  3.000
 VH7  H41  C40  C39  132.88  3.000
 VH7  N42  C40  C39  105.37  3.000
 VH7  H44  C43  N42  116.16  3.000
 VH7  H44  C43  C32  124.41  3.000
 VH7  N42  C43  C32  119.40  3.000
 VH7  C54  C45  C46  118.62  3.000
 VH7  C54  C45  C39  121.25  3.000
 VH7  C46  C45  C39  120.13  3.000
 VH7  H47  C46  C48  119.88  3.000
 VH7  H47  C46  C45  119.48  3.000
 VH7  C48  C46  C45  120.64  3.000
 VH7  H49  C48  C50  120.07  3.000
 VH7  H49  C48  C46  119.61  3.000
 VH7  C50  C48  C46  120.32  3.000
 VH7  H51  C50  C52  120.22  3.000
 VH7  H51  C50  C48  120.31  3.000
 VH7  C52  C50  C48  119.47  3.000
 VH7  H53  C52  C54  119.61  3.000
 VH7  H53  C52  C50  120.10  3.000
 VH7  C54  C52  C50  120.29  3.000
 VH7  H55  C54  C52  119.02  3.000
 VH7  H55  C54  C45  120.32  3.000
 VH7  C52  C54  C45  120.66  3.000
 VH7  H29  N28  C30  118.75  3.000
 VH7  H29  N28  C20  116.83  3.000
 VH7  C30  N28  C20  123.87  3.000
 VH7  C39  N38  C37  105.98  3.000
 VH7  C43  N42  C40  130.22  3.000
 VH7  C43  N42  C37  122.80  3.000
 VH7  C40  N42  C37  106.98  3.000
 VH7  H11  O10  C05  108.20  3.000
 VH7  H02  C01  H03  107.99  3.000
 VH7  H02  C01  H04  107.36  3.000
 VH7  H03  C01  H04  107.52  3.000
 VH7  H02  C01  C05  111.18  3.000
 VH7  H03  C01  C05  112.28  3.000
 VH7  H04  C01  C05  110.31  3.000
 VH7  O31  C30  N28  123.95  3.000
 VH7  O31  C30  C32  120.12  3.000
 VH7  N28  C30  C32  115.92  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
 VH7  CONST_01  C40  N42  C43  C32   180.00   0.0  0
 VH7  CONST_02  C37  N42  C43  C32     0.00   0.0  0
 VH7  CONST_03  C37  C35  C33  C32     0.00   0.0  0
 VH7  CONST_04  N38  C37  C35  C33   180.00   0.0  0
 VH7  CONST_05  N42  C37  C35  C33     0.00   0.0  0
 VH7  CONST_06  N42  C43  C32  C33     0.00   0.0  0
 VH7  CONST_07  C39  N38  C37  C35   180.00   0.0  0
 VH7  CONST_08  C40  N42  C37  C35   180.00   0.0  0
 VH7  CONST_09  C43  N42  C37  C35     0.00   0.0  0
 VH7  CONST_10  C43  C32  C33  C35     0.00   0.0  0
 VH7  CONST_11  C45  C39  N38  C37   180.00   0.0  0
 VH7  CONST_12  C40  C39  N38  C37     0.00   0.0  0
 VH7  CONST_13  C39  C40  N42  C37     0.00   0.0  0
 VH7  CONST_14  C48  C46  C45  C39   180.00   0.0  0
 VH7  CONST_15  C52  C54  C45  C39   180.00   0.0  0
 VH7  CONST_16  N42  C37  N38  C39     0.00   0.0  0
 VH7  CONST_17  C43  N42  C40  C39   180.00   0.0  0
 VH7  CONST_18  C46  C45  C39  C40   180.00   0.0  0
 VH7  CONST_19  C54  C45  C39  C40     0.00   0.0  0
 VH7  CONST_20  N38  C37  N42  C40     0.00   0.0  0
 VH7  CONST_21  N38  C37  N42  C43   180.00   0.0  0
 VH7  CONST_22  C50  C48  C46  C45     0.00   0.0  0
 VH7  CONST_23  C50  C52  C54  C45     0.00   0.0  0
 VH7  CONST_24  N42  C40  C39  C45   180.00   0.0  0
 VH7  CONST_25  C52  C50  C48  C46     0.00   0.0  0
 VH7  CONST_26  C52  C54  C45  C46     0.00   0.0  0
 VH7  CONST_27  N38  C39  C45  C46     0.00   0.0  0
 VH7  CONST_28  C54  C52  C50  C48     0.00   0.0  0
 VH7  CONST_29  C54  C45  C46  C48     0.00   0.0  0
 VH7  CONST_30  N38  C39  C45  C54   180.00   0.0  0
 VH7  CONST_31  N42  C40  C39  N38     0.00   0.0  0
 VH7  CONST_32  N42  C43  C32  C30   180.00   0.0  0
 VH7  CONST_33  C35  C33  C32  C30   180.00   0.0  0
 VH7  CONST_34  H36  C35  C33  C32   180.00   0.0  0
 VH7  CONST_35  H44  C43  C32  C33   180.00   0.0  0
 VH7  CONST_36  H41  C40  N42  C37   180.00   0.0  0
 VH7  CONST_37  H34  C33  C35  C37   180.00   0.0  0
 VH7  CONST_38  H47  C46  C45  C39     0.00   0.0  0
 VH7  CONST_39  H55  C54  C45  C39     0.00   0.0  0
 VH7  CONST_40  H49  C48  C46  C45   180.00   0.0  0
 VH7  CONST_41  H53  C52  C54  C45   180.00   0.0  0
 VH7  CONST_42  H51  C50  C48  C46   180.00   0.0  0
 VH7  CONST_43  C32  C30  N28  C20   180.00   0.0  0
 VH7  CONST_44  O31  C30  N28  C20     0.00   0.0  0
 VH7  CONST_45  H29  N28  C30  C32     0.00   0.0  0
 VH7  Var_01    C12  C14  C17  C20    56.50  30.0  1
 VH7  Var_02    C12  C25  C22  C20   -57.07  30.0  1
 VH7  Var_03    N28  C30  C32  C33   147.83  30.0  2
 VH7  Var_04    H07  C06  C05  C12  -176.31  30.0  3
 VH7  Var_05    H04  C01  C05  C12   175.76  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 VH7  chir_01  C20  N28  C17  C22  positiv
 VH7  chir_02  C12  C14  C25  C05  positiv

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
 VH7  plan-1  C39  0.020
 VH7  plan-1  C45  0.020
 VH7  plan-1  C46  0.020
 VH7  plan-1  C48  0.020
 VH7  plan-1  C50  0.020
 VH7  plan-1  C52  0.020
 VH7  plan-1  C54  0.020
 VH7  plan-1  H47  0.020
 VH7  plan-1  H49  0.020
 VH7  plan-1  H51  0.020
 VH7  plan-1  H53  0.020
 VH7  plan-1  H55  0.020
 VH7  plan-2  C32  0.020
 VH7  plan-2  C33  0.020
 VH7  plan-2  C35  0.020
 VH7  plan-2  C37  0.020
 VH7  plan-2  C39  0.020
 VH7  plan-2  C40  0.020
 VH7  plan-2  C43  0.020
 VH7  plan-2  C45  0.020
 VH7  plan-2  N38  0.020
 VH7  plan-2  N42  0.020
 VH7  plan-2  H34  0.020
 VH7  plan-2  H36  0.020
 VH7  plan-2  H41  0.020
 VH7  plan-2  H44  0.020
 VH7  plan-2  C30  0.020
 VH7  plan-3  C20  0.020
 VH7  plan-3  C32  0.020
 VH7  plan-3  N28  0.020
 VH7  plan-3  O31  0.020
 VH7  plan-3  H29  0.020
 VH7  plan-3  C30  0.020

