# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 08:28:34 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23
#
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
 996  996  N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide  ligand  72  32  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_996
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
 996  O21  O  O     0  -0.496  -1.4101   1.6119  -0.5317
 996  C6   C  C     0   0.516  -1.8374   1.3962   0.5960
 996  C5   C  CH3   0  -0.781  -1.7161   2.3975   1.7202
 996  N7   N  NH1   0  -0.626  -2.4424   0.2468   0.9434
 996  C8   C  CH1   0  -0.085  -2.8109  -0.8256   0.0376
 996  C13  C  CH2   0  -0.530  -3.8665  -0.3822  -0.9902
 996  C22  C  CR6   0   0.152  -5.0761   0.2127  -0.3305
 996  C23  C  CR16  0  -0.318  -5.2115   1.5914  -0.1864
 996  C24  C  CR16  0  -0.241  -6.3105   2.1359   0.4658
 996  C25  C  CR16  0  -0.274  -7.2938   1.3052   0.9866
 996  C26  C  CR16  0  -0.240  -7.1714  -0.0719   0.8477
 996  C27  C  CR16  0  -0.309  -6.0712  -0.6100   0.1945
 996  C9   C  CH1   0   0.028  -1.6097  -1.5035  -0.6485
 996  O1   O  OH1   0  -0.665  -2.0339  -2.7050  -1.2618
 996  C10  C  CH2   0  -0.305  -0.4437  -1.7421   0.2994
 996  N11  N  NH1   0  -0.606   0.6654  -2.3789  -0.3885
 996  C12  C  CH1   0  -0.157   1.9546  -2.1444   0.2499
 996  C17  C  CR5   0  -0.129   2.5930  -0.8785  -0.2385
 996  C16  C  CR5   0   0.263   3.9738  -0.7416  -0.4646
 996  C14  C  CH2   0  -0.471   4.9527  -1.8615  -0.3445
 996  C2   C  CT    0  -0.106   4.3554  -3.0354   0.4514
 996  C3   C  CH3   0  -0.649   4.3843  -2.7185   1.9484
 996  C4   C  CH3   0  -0.645   5.1939  -4.2860   0.1951
 996  C15  C  CH2   0  -0.440   2.9158  -3.3004  -0.0222
 996  N20  N  N     0  -0.326   4.2759   0.4736  -0.8891
 996  N19  N  NR5   0  -0.284   3.1138   1.1252  -0.9489
 996  C18  C  CR15  0   0.002   2.0755   0.3538  -0.5724
 996  C28  C  CH2   0  -0.261   3.0659   2.5116  -1.3538
 996  C29  C  CT    0  -0.106   3.0890   3.5334  -0.2067
 996  C30  C  CH3   0  -0.637   4.3485   3.3680   0.6415
 996  C31  C  CH3   0  -0.641   3.0817   4.9179  -0.8573
 996  C32  C  CH3   0  -0.656   1.8510   3.3820   0.6765
 996  H1   H  HCH3  0   0.263  -1.2382   3.3076   1.3691
 996  H2   H  HCH3  0   0.262  -2.6989   2.6490   2.1213
 996  H3   H  HCH3  0   0.265  -1.1257   1.9888   2.5417
 996  H4   H  HNH1  0   0.404  -2.7795   0.1703   1.8887
 996  H5   H  HCH1  0   0.257  -3.2752  -1.5769   0.6849
 996  H6   H  HCH2  0   0.253  -3.4205   0.3348  -1.6814
 996  H7   H  HCH2  0   0.256  -4.1533  -1.2575  -1.5752
 996  H8   H  HCR6  0   0.242  -4.4514   2.2467  -0.5966
 996  H9   H  HCR6  0   0.252  -6.3996   3.2102   0.5661
 996  H10  H  HCR6  0   0.253  -8.1520   1.7277   1.4929
 996  H11  H  HCR6  0   0.252  -7.9361  -0.7269   1.2456
 996  H12  H  HCR6  0   0.244  -5.9841  -1.6856   0.0874
 996  H13  H  HCH1  0   0.227  -1.2530  -0.8721  -1.4656
 996  H14  H  HOH1  0   0.442  -2.3233  -3.3139  -0.5727
 996  H15  H  HCH2  0   0.236  -0.1048  -0.7822   0.6876
 996  H16  H  HCH2  0   0.212  -0.7824  -2.3116   1.1810
 996  H17  H  HNH1  0   0.345   0.4952  -3.3743  -0.4461
 996  H19  H  HCH1  0   0.213   1.8285  -2.0753   1.3428
 996  H20  H  HCH2  0   0.243   5.2216  -2.2120  -1.3475
 996  H21  H  HCH2  0   0.241   5.8846  -1.5284   0.1217
 996  H22  H  HCH3  0   0.230   3.8906  -1.7752   2.1883
 996  H23  H  HCH3  0   0.225   3.8953  -3.5061   2.5266
 996  H24  H  HCH3  0   0.227   5.4155  -2.6430   2.3001
 996  H25  H  HCH3  0   0.225   6.2373  -4.1237   0.4748
 996  H26  H  HCH3  0   0.226   4.8237  -5.1360   0.7723
 996  H27  H  HCH3  0   0.223   5.1714  -4.5667  -0.8602
 996  H28  H  HCH2  0   0.233   2.5365  -4.2020   0.4701
 996  H29  H  HCH2  0   0.227   2.9242  -3.5068  -1.0990
 996  H30  H  HCR5  0   0.281   1.0653   0.7333  -0.5939
 996  H31  H  HCH2  0   0.258   3.9171   2.6768  -2.0157
 996  H32  H  HCH2  0   0.255   2.1614   2.6533  -1.9499
 996  H33  H  HCH3  0   0.222   5.2544   3.4460   0.0367
 996  H34  H  HCH3  0   0.225   4.3925   4.1415   1.4110
 996  H35  H  HCH3  0   0.229   4.3707   2.4017   1.1477
 996  H36  H  HCH3  0   0.226   3.9521   5.0601  -1.5021
 996  H37  H  HCH3  0   0.226   2.1884   5.0660  -1.4688
 996  H38  H  HCH3  0   0.231   3.0980   5.7021  -0.0987
 996  H39  H  HCH3  0   0.232   1.8116   4.1802   1.4204
 996  H40  H  HCH3  0   0.226   0.9302   3.4232   0.0898
 996  H41  H  HCH3  0   0.229   1.8503   2.4341   1.2180

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
 996  C32  C29  single    1.528  0.020  1.528
 996  C25  C24  aromatic  1.389  0.020  1.389
 996  C25  C26  aromatic  1.389  0.020  1.389
 996  C24  C23  aromatic  1.389  0.020  1.389
 996  C26  C27  aromatic  1.388  0.020  1.388
 996  C29  C30  single    1.527  0.020  1.527
 996  C29  C28  single    1.536  0.020  1.536
 996  C29  C31  single    1.530  0.020  1.530
 996  C23  C22  aromatic  1.393  0.020  1.393
 996  C28  N19  single    1.445  0.020  1.445
 996  C27  C22  aromatic  1.394  0.020  1.394
 996  C22  C13  single    1.501  0.020  1.501
 996  C13  C8   single    1.539  0.020  1.539
 996  O1   C9   single    1.414  0.020  1.414
 996  N19  C18  aromatic  1.347  0.020  1.347
 996  N19  N20  aromatic  1.334  0.020  1.334
 996  C8   C9   single    1.541  0.020  1.541
 996  C8   N7   single    1.451  0.020  1.451
 996  C18  C17  aromatic  1.378  0.020  1.378
 996  N20  C16  aromatic  1.322  0.020  1.322
 996  C9   C10  single    1.522  0.020  1.522
 996  N7   C6   single    1.345  0.020  1.345
 996  O21  C6   double    1.225  0.020  1.225
 996  C17  C16  aromatic  1.406  0.020  1.406
 996  C17  C12  single    1.500  0.020  1.500
 996  C6   C5   single    1.510  0.020  1.510
 996  C10  N11  single    1.452  0.020  1.452
 996  C16  C14  single    1.492  0.020  1.492
 996  N11  C12  single    1.458  0.020  1.458
 996  C12  C15  single    1.528  0.020  1.528
 996  C14  C2   single    1.539  0.020  1.539
 996  C15  C2   single    1.538  0.020  1.538
 996  C2   C3   single    1.530  0.020  1.530
 996  C2   C4   single    1.527  0.020  1.527
 996  C5   H1   single    0.970  0.020  1.090
 996  C5   H2   single    0.970  0.020  1.090
 996  C5   H3   single    0.970  0.020  1.090
 996  N7   H4   single    0.860  0.020  1.020
 996  C8   H5   single    0.970  0.020  1.090
 996  C13  H6   single    0.970  0.020  1.090
 996  C13  H7   single    0.970  0.020  1.090
 996  C23  H8   single    0.930  0.020  1.080
 996  C24  H9   single    0.930  0.020  1.080
 996  C25  H10  single    0.930  0.020  1.080
 996  C26  H11  single    0.930  0.020  1.080
 996  C27  H12  single    0.930  0.020  1.080
 996  C9   H13  single    0.970  0.020  1.090
 996  O1   H14  single    0.850  0.020  0.980
 996  C10  H15  single    0.970  0.020  1.090
 996  C10  H16  single    0.970  0.020  1.090
 996  N11  H17  single    0.890  0.020  1.040
 996  C12  H19  single    0.970  0.020  1.090
 996  C14  H20  single    0.970  0.020  1.090
 996  C14  H21  single    0.970  0.020  1.090
 996  C3   H22  single    0.970  0.020  1.090
 996  C3   H23  single    0.970  0.020  1.090
 996  C3   H24  single    0.970  0.020  1.090
 996  C4   H25  single    0.970  0.020  1.090
 996  C4   H26  single    0.970  0.020  1.090
 996  C4   H27  single    0.970  0.020  1.090
 996  C15  H28  single    0.970  0.020  1.090
 996  C15  H29  single    0.970  0.020  1.090
 996  C18  H30  single    0.930  0.020  1.080
 996  C28  H31  single    0.970  0.020  1.090
 996  C28  H32  single    0.970  0.020  1.090
 996  C30  H33  single    0.970  0.020  1.090
 996  C30  H34  single    0.970  0.020  1.090
 996  C30  H35  single    0.970  0.020  1.090
 996  C31  H36  single    0.970  0.020  1.090
 996  C31  H37  single    0.970  0.020  1.090
 996  C31  H38  single    0.970  0.020  1.090
 996  C32  H39  single    0.970  0.020  1.090
 996  C32  H40  single    0.970  0.020  1.090
 996  C32  H41  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
 996  N7   C6   C5   114.24  3.000
 996  C5   C6   O21  122.72  3.000
 996  N7   C6   O21  123.04  3.000
 996  H3   C5   H2   107.28  3.000
 996  H3   C5   H1   108.61  3.000
 996  H2   C5   H1   108.79  3.000
 996  H3   C5   C6   110.83  3.000
 996  H2   C5   C6   110.74  3.000
 996  H1   C5   C6   110.50  3.000
 996  H4   N7   C8   116.42  3.000
 996  H4   N7   C6   117.28  3.000
 996  C8   N7   C6   125.78  3.000
 996  H5   C8   C9   106.98  3.000
 996  H5   C8   C13  107.56  3.000
 996  C9   C8   C13  111.36  3.000
 996  H5   C8   N7   104.22  3.000
 996  C9   C8   N7   113.90  3.000
 996  C13  C8   N7   112.22  3.000
 996  H7   C13  H6   107.15  3.000
 996  H7   C13  C22  109.99  3.000
 996  H6   C13  C22  110.33  3.000
 996  H7   C13  C8   107.89  3.000
 996  H6   C13  C8   109.40  3.000
 996  C22  C13  C8   111.94  3.000
 996  C27  C22  C23  118.42  3.000
 996  C27  C22  C13  120.47  3.000
 996  C23  C22  C13  121.08  3.000
 996  H8   C23  C24  119.69  3.000
 996  H8   C23  C22  119.41  3.000
 996  C24  C23  C22  120.90  3.000
 996  H9   C24  C25  120.04  3.000
 996  H9   C24  C23  119.84  3.000
 996  C25  C24  C23  120.12  3.000
 996  H10  C25  C26  120.23  3.000
 996  H10  C25  C24  120.23  3.000
 996  C26  C25  C24  119.54  3.000
 996  H11  C26  C27  119.88  3.000
 996  H11  C26  C25  120.05  3.000
 996  C27  C26  C25  120.07  3.000
 996  H12  C27  C26  119.65  3.000
 996  H12  C27  C22  119.40  3.000
 996  C26  C27  C22  120.95  3.000
 996  H13  C9   C10  107.84  3.000
 996  H13  C9   O1   105.35  3.000
 996  C10  C9   O1   111.52  3.000
 996  H13  C9   C8   109.47  3.000
 996  C10  C9   C8   112.90  3.000
 996  O1   C9   C8   109.46  3.000
 996  H14  O1   C9   108.46  3.000
 996  H16  C10  H15  105.41  3.000
 996  H16  C10  N11  112.76  3.000
 996  H15  C10  N11  108.52  3.000
 996  H16  C10  C9   110.10  3.000
 996  H15  C10  C9   108.79  3.000
 996  N11  C10  C9   111.03  3.000
 996  H17  N11  C12  109.40  3.000
 996  H17  N11  C10  109.27  3.000
 996  C12  N11  C10  113.42  3.000
 996  H19  C12  C15  107.22  3.000
 996  H19  C12  C17  108.58  3.000
 996  C15  C12  C17  108.23  3.000
 996  H19  C12  N11  110.07  3.000
 996  C15  C12  N11  110.90  3.000
 996  C17  C12  N11  111.70  3.000
 996  C18  C17  C16  104.06  3.000
 996  C16  C17  C12  123.56  3.000
 996  C18  C17  C12  132.39  3.000
 996  N20  C16  C14  124.45  3.000
 996  C14  C16  C17  123.94  3.000
 996  N20  C16  C17  111.44  3.000
 996  H21  C14  H20  106.17  3.000
 996  H21  C14  C2   110.03  3.000
 996  H20  C14  C2   108.94  3.000
 996  H21  C14  C16  111.38  3.000
 996  H20  C14  C16  109.10  3.000
 996  C2   C14  C16  111.07  3.000
 996  C15  C2   C4   108.73  3.000
 996  C4   C2   C3   108.86  3.000
 996  C15  C2   C3   110.76  3.000
 996  C4   C2   C14  108.95  3.000
 996  C3   C2   C14  109.91  3.000
 996  C15  C2   C14  109.59  3.000
 996  H24  C3   H23  107.58  3.000
 996  H24  C3   H22  107.25  3.000
 996  H23  C3   H22  107.71  3.000
 996  H24  C3   C2   110.31  3.000
 996  H23  C3   C2   111.09  3.000
 996  H22  C3   C2   112.67  3.000
 996  H27  C4   H26  107.68  3.000
 996  H27  C4   H25  107.77  3.000
 996  H26  C4   H25  107.71  3.000
 996  H27  C4   C2   111.18  3.000
 996  H26  C4   C2   111.26  3.000
 996  H25  C4   C2   111.09  3.000
 996  H29  C15  H28  106.81  3.000
 996  H29  C15  C2   109.13  3.000
 996  H28  C15  C2   109.12  3.000
 996  H29  C15  C12  108.79  3.000
 996  H28  C15  C12  108.96  3.000
 996  C2   C15  C12  113.80  3.000
 996  N19  N20  C16  105.33  3.000
 996  C28  N19  C18  127.02  3.000
 996  C18  N19  N20  112.29  3.000
 996  C28  N19  N20  120.68  3.000
 996  H30  C18  N19  120.96  3.000
 996  H30  C18  C17  132.14  3.000
 996  N19  C18  C17  106.88  3.000
 996  H32  C28  H31  107.18  3.000
 996  H32  C28  C29  109.49  3.000
 996  H31  C28  C29  109.91  3.000
 996  H32  C28  N19  107.74  3.000
 996  H31  C28  N19  106.83  3.000
 996  C29  C28  N19  115.36  3.000
 996  C32  C29  C31  109.36  3.000
 996  C31  C29  C30  109.76  3.000
 996  C32  C29  C30  109.66  3.000
 996  C31  C29  C28  106.51  3.000
 996  C30  C29  C28  110.79  3.000
 996  C32  C29  C28  110.70  3.000
 996  H35  C30  H34  107.44  3.000
 996  H35  C30  H33  107.65  3.000
 996  H34  C30  H33  107.84  3.000
 996  H35  C30  C29  111.73  3.000
 996  H34  C30  C29  110.35  3.000
 996  H33  C30  C29  111.64  3.000
 996  H38  C31  H37  107.70  3.000
 996  H38  C31  H36  107.75  3.000
 996  H37  C31  H36  107.67  3.000
 996  H38  C31  C29  110.77  3.000
 996  H37  C31  C29  111.38  3.000
 996  H36  C31  C29  111.40  3.000
 996  H41  C32  H40  107.37  3.000
 996  H41  C32  H39  107.26  3.000
 996  H40  C32  H39  107.94  3.000
 996  H41  C32  C29  111.91  3.000
 996  H40  C32  C29  111.64  3.000
 996  H39  C32  C29  110.52  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
 996  CONST_01  C25  C24  C23  C22     0.00   0.0  0
 996  CONST_02  C25  C26  C27  C22     0.00   0.0  0
 996  CONST_03  C26  C25  C24  C23     0.00   0.0  0
 996  CONST_04  C26  C27  C22  C23     0.00   0.0  0
 996  CONST_05  C27  C26  C25  C24     0.00   0.0  0
 996  CONST_06  C27  C22  C23  C24     0.00   0.0  0
 996  CONST_07  N20  N19  C18  C17     0.00   0.0  0
 996  CONST_08  N19  N20  C16  C17     0.00   0.0  0
 996  CONST_09  C18  N19  N20  C16     0.00   0.0  0
 996  CONST_10  N19  C18  C17  C16     0.00   0.0  0
 996  CONST_11  C18  C17  C16  N20     0.00   0.0  0
 996  CONST_12  C24  C23  C22  C13   180.00   0.0  0
 996  CONST_13  C26  C27  C22  C13   180.00   0.0  0
 996  CONST_14  C28  N19  C18  C17   180.00   0.0  0
 996  CONST_15  C28  N19  N20  C16   180.00   0.0  0
 996  CONST_16  H9   C24  C23  C22   180.00   0.0  0
 996  CONST_17  H11  C26  C27  C22   180.00   0.0  0
 996  CONST_18  H10  C25  C24  C23   180.00   0.0  0
 996  CONST_19  H12  C27  C22  C23   180.00   0.0  0
 996  CONST_20  H8   C23  C24  C25   180.00   0.0  0
 996  CONST_21  H30  C18  C17  C12     0.00   0.0  0
 996  CONST_22  C8   N7   C6   O21     0.00   0.0  0
 996  CONST_23  C8   N7   C6   C5    180.00   0.0  0
 996  CONST_24  H4   N7   C6   O21   180.00   0.0  0
 996  Var_01    C14  C2   C15  C12   -64.13  30.0  1
 996  Var_02    C2   C14  C16  C17   -17.25  30.0  1
 996  Var_03    C15  C2   C14  C16    44.23  30.0  1
 996  Var_04    C23  C22  C13  C8     96.51  30.0  3
 996  Var_05    C29  C28  N19  N20   -94.42  30.0  2
 996  Var_06    H22  C3   C2   C14    54.70  30.0  3
 996  Var_07    H25  C4   C2   C14    57.93  30.0  3
 996  Var_08    C12  N11  C10  C9    156.06  30.0  3
 996  Var_09    C32  C29  C28  N19   -63.18  30.0  3
 996  Var_10    H1   C5   C6   O21     1.71  30.0  3
 996  Var_11    H39  C32  C29  C28  -173.51  30.0  3
 996  Var_12    H33  C30  C29  C28    56.11  30.0  3
 996  Var_13    H36  C31  C29  C28   -60.03  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
 996  chir_01  C8   C13  C9   N7   negativ
 996  chir_02  C9   O1   C8   C10  negativ
 996  chir_03  C12  N11  C15  C17  negativ

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
 996  plan-1  C13  0.020
 996  plan-1  C22  0.020
 996  plan-1  C23  0.020
 996  plan-1  C24  0.020
 996  plan-1  C25  0.020
 996  plan-1  C26  0.020
 996  plan-1  C27  0.020
 996  plan-1  H8   0.020
 996  plan-1  H9   0.020
 996  plan-1  H10  0.020
 996  plan-1  H11  0.020
 996  plan-1  H12  0.020
 996  plan-2  C12  0.020
 996  plan-2  C17  0.020
 996  plan-2  C16  0.020
 996  plan-2  C14  0.020
 996  plan-2  N20  0.020
 996  plan-2  N19  0.020
 996  plan-2  C18  0.020
 996  plan-2  C28  0.020
 996  plan-2  H30  0.020
 996  plan-3  O21  0.020
 996  plan-3  C6   0.020
 996  plan-3  C5   0.020
 996  plan-3  N7   0.020
 996  plan-3  C8   0.020
 996  plan-3  H4   0.020

