# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:58:31 2022
#   Inital geometry file: a 112 line input string
#   Ligand name: 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1ccc2[nH]nc(c3ccnc(c3)N4CCOCC4)c2c1
#
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
 81Y  81Y  3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole  ligand  47  25  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_81Y
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
 81Y  C9   C  CH3   0  -0.659   6.2123   1.3036  -1.7300
 81Y  C7   C  CH1   0   0.004   6.1237   1.2901  -0.2131
 81Y  C8   C  CH3   0  -0.640   6.7173   2.5434   0.3983
 81Y  O    O  O2    0  -0.487   4.7657   1.2435   0.2274
 81Y  C5   C  CR6   0   0.426   4.0112   0.1395   0.0467
 81Y  C4   C  CR16  0  -0.359   4.5498  -1.1337  -0.2560
 81Y  C3   C  CR16  0  -0.252   3.7462  -2.2398  -0.4025
 81Y  C2   C  CR56  0   0.405   2.3745  -2.0676  -0.2254
 81Y  N1   N  NR15  0  -0.541   1.3300  -2.9310  -0.3126
 81Y  N    N  N     0  -0.263   0.1663  -2.3436  -0.0618
 81Y  C6   C  CR16  0  -0.464   2.6482   0.3010   0.2057
 81Y  C1   C  CR56  0  -0.059   1.8186  -0.8201   0.0927
 81Y  C    C  CR5   0   0.191   0.4139  -1.0744   0.1859
 81Y  C10  C  CR6   0   0.203  -0.6732  -0.1474   0.5003
 81Y  C14  C  CR16  0  -0.451  -1.9451  -0.3579  -0.0116
 81Y  C13  C  CR6   0   0.576  -2.9769   0.5366   0.3162
 81Y  N2   N  N     0  -0.450  -2.7462   1.6125   1.0676
 81Y  C12  C  CR16  0  -0.017  -1.5317   1.8028   1.5501
 81Y  C11  C  CR16  0  -0.419  -0.4599   0.9613   1.3197
 81Y  N3   N  NT    0  -0.516  -4.2718   0.3513  -0.1050
 81Y  C18  C  CH2   0  -0.304  -4.6135  -0.7336  -0.9970
 81Y  C17  C  CH2   0  -0.160  -6.0979  -1.0489  -0.8944
 81Y  O1   O  O2    0  -0.453  -6.8988   0.0825  -1.0976
 81Y  C16  C  CH2   0  -0.175  -6.5998   1.0676  -0.1396
 81Y  C15  C  CH2   0  -0.306  -5.1508   1.5031  -0.2152
 81Y  H9   H  HCH3  0   0.230   7.2568   1.3500  -2.0386
 81Y  H10  H  HCH3  0   0.238   5.7794   0.4131  -2.1862
 81Y  H8   H  HCH3  0   0.226   5.7017   2.1774  -2.1371
 81Y  H4   H  HCH1  0   0.213   6.6714   0.4272   0.1831
 81Y  H6   H  HCH3  0   0.222   6.2254   3.4397   0.0180
 81Y  H7   H  HCH3  0   0.235   6.6311   2.5339   1.4844
 81Y  H5   H  HCH3  0   0.223   7.7756   2.6106   0.1499
 81Y  H2   H  HCR6  0   0.262   5.6150  -1.2645  -0.3809
 81Y  H1   H  HCR6  0   0.251   4.1756  -3.2014  -0.6462
 81Y  H    H  HNR5  0   0.386   1.3605  -3.9234  -0.4656
 81Y  H3   H  HCR6  0   0.235   2.2485   1.2846   0.4125
 81Y  H13  H  HCR6  0   0.229  -2.1083  -1.1884  -0.6815
 81Y  H12  H  HCR6  0   0.229  -1.4024   2.6839   2.1693
 81Y  H11  H  HCR6  0   0.225   0.4953   1.1560   1.7845
 81Y  H20  H  HCH2  0   0.216  -4.3455  -0.5001  -2.0378
 81Y  H21  H  HCH2  0   0.229  -4.0731  -1.6373  -0.7135
 81Y  H18  H  HCH2  0   0.226  -6.3679  -1.7864  -1.6520
 81Y  H19  H  HCH2  0   0.192  -6.2979  -1.4912   0.0932
 81Y  H17  H  HCH2  0   0.226  -7.2515   1.9206  -0.3329
 81Y  H16  H  HCH2  0   0.194  -6.8176   0.6985   0.8733
 81Y  H15  H  HCH2  0   0.270  -4.9352   2.1981   0.5921
 81Y  H14  H  HCH2  0   0.213  -4.9733   2.0319  -1.1624

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
 81Y  C17  O1   single    1.401  0.020  1.401
 81Y  C17  C18  single    1.521  0.020  1.521
 81Y  O1   C16  single    1.406  0.020  1.406
 81Y  C18  N3   single    1.446  0.020  1.446
 81Y  N1   N    aromatic  1.328  0.020  1.328
 81Y  N1   C2   aromatic  1.358  0.020  1.358
 81Y  C3   C2   aromatic  1.394  0.020  1.394
 81Y  C3   C4   aromatic  1.375  0.020  1.375
 81Y  N    C    aromatic  1.317  0.020  1.317
 81Y  C2   C1   aromatic  1.402  0.020  1.402
 81Y  C16  C15  single    1.515  0.020  1.515
 81Y  C4   C5   aromatic  1.415  0.020  1.415
 81Y  N3   C15  single    1.453  0.020  1.453
 81Y  N3   C13  single    1.374  0.020  1.374
 81Y  C14  C13  aromatic  1.404  0.020  1.404
 81Y  C14  C10  aromatic  1.387  0.020  1.387
 81Y  C    C1   aromatic  1.431  0.020  1.431
 81Y  C    C10  single    1.463  0.020  1.463
 81Y  C1   C6   aromatic  1.399  0.020  1.399
 81Y  C13  N2   aromatic  1.333  0.020  1.333
 81Y  C5   C6   aromatic  1.382  0.020  1.382
 81Y  C5   O    single    1.349  0.020  1.349
 81Y  C10  C11  aromatic  1.395  0.020  1.395
 81Y  O    C7   single    1.428  0.020  1.428
 81Y  C9   C7   single    1.519  0.020  1.519
 81Y  N2   C12  aromatic  1.321  0.020  1.321
 81Y  C11  C12  aromatic  1.382  0.020  1.382
 81Y  C7   C8   single    1.516  0.020  1.516
 81Y  C9   H9   single    0.970  0.020  1.090
 81Y  C9   H10  single    0.970  0.020  1.090
 81Y  C9   H8   single    0.970  0.020  1.090
 81Y  C7   H4   single    0.970  0.020  1.090
 81Y  C8   H6   single    0.970  0.020  1.090
 81Y  C8   H7   single    0.970  0.020  1.090
 81Y  C8   H5   single    0.970  0.020  1.090
 81Y  C4   H2   single    0.930  0.020  1.080
 81Y  C3   H1   single    0.930  0.020  1.080
 81Y  N1   H    single    0.860  0.020  1.020
 81Y  C6   H3   single    0.930  0.020  1.080
 81Y  C14  H13  single    0.930  0.020  1.080
 81Y  C12  H12  single    0.930  0.020  1.080
 81Y  C11  H11  single    0.930  0.020  1.080
 81Y  C18  H20  single    0.970  0.020  1.090
 81Y  C18  H21  single    0.970  0.020  1.090
 81Y  C17  H18  single    0.970  0.020  1.090
 81Y  C17  H19  single    0.970  0.020  1.090
 81Y  C16  H17  single    0.970  0.020  1.090
 81Y  C16  H16  single    0.970  0.020  1.090
 81Y  C15  H15  single    0.970  0.020  1.090
 81Y  C15  H14  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
 81Y  H8   C9   H10  108.20  3.000
 81Y  H8   C9   H9   107.99  3.000
 81Y  H10  C9   H9   107.26  3.000
 81Y  H8   C9   C7   110.63  3.000
 81Y  H10  C9   C7   112.79  3.000
 81Y  H9   C9   C7   109.81  3.000
 81Y  H4   C7   O    109.74  3.000
 81Y  H4   C7   C8   108.03  3.000
 81Y  O    C7   C8   105.96  3.000
 81Y  H4   C7   C9   109.80  3.000
 81Y  C8   C7   C9   111.87  3.000
 81Y  O    C7   C9   111.32  3.000
 81Y  H5   C8   H7   107.74  3.000
 81Y  H5   C8   H6   107.94  3.000
 81Y  H7   C8   H6   108.60  3.000
 81Y  H5   C8   C7   109.86  3.000
 81Y  H7   C8   C7   111.34  3.000
 81Y  H6   C8   C7   111.24  3.000
 81Y  C5   O    C7   121.13  3.000
 81Y  C6   C5   C4   120.34  3.000
 81Y  C6   C5   O    116.14  3.000
 81Y  C4   C5   O    123.50  3.000
 81Y  H2   C4   C3   117.80  3.000
 81Y  H2   C4   C5   120.59  3.000
 81Y  C3   C4   C5   121.61  3.000
 81Y  H1   C3   C2   121.97  3.000
 81Y  H1   C3   C4   120.50  3.000
 81Y  C2   C3   C4   117.53  3.000
 81Y  C1   C2   N1   105.98  3.000
 81Y  C1   C2   C3   121.93  3.000
 81Y  N1   C2   C3   132.09  3.000
 81Y  H    N1   N    119.50  3.000
 81Y  H    N1   C2   127.92  3.000
 81Y  N    N1   C2   112.38  3.000
 81Y  C    N    N1   107.29  3.000
 81Y  H3   C6   C1   121.66  3.000
 81Y  H3   C6   C5   119.52  3.000
 81Y  C1   C6   C5   118.81  3.000
 81Y  C    C1   C6   136.00  3.000
 81Y  C6   C1   C2   119.74  3.000
 81Y  C    C1   C2   104.23  3.000
 81Y  C10  C    C1   129.12  3.000
 81Y  C10  C    N    120.77  3.000
 81Y  C1   C    N    110.11  3.000
 81Y  C11  C10  C14  118.52  3.000
 81Y  C11  C10  C    121.09  3.000
 81Y  C14  C10  C    120.39  3.000
 81Y  H13  C14  C13  121.59  3.000
 81Y  H13  C14  C10  118.98  3.000
 81Y  C13  C14  C10  119.40  3.000
 81Y  N3   C13  N2   116.41  3.000
 81Y  N2   C13  C14  121.25  3.000
 81Y  N3   C13  C14  122.34  3.000
 81Y  C12  N2   C13  118.78  3.000
 81Y  H12  C12  C11  119.82  3.000
 81Y  H12  C12  N2   115.80  3.000
 81Y  C11  C12  N2   124.38  3.000
 81Y  H11  C11  C12  120.29  3.000
 81Y  H11  C11  C10  122.09  3.000
 81Y  C12  C11  C10  117.60  3.000
 81Y  C15  N3   C18  113.90  3.000
 81Y  C15  N3   C13  119.10  3.000
 81Y  C18  N3   C13  120.87  3.000
 81Y  H21  C18  H20  107.53  3.000
 81Y  H21  C18  C17  107.12  3.000
 81Y  H20  C18  C17  110.23  3.000
 81Y  H21  C18  N3   110.14  3.000
 81Y  H20  C18  N3   111.53  3.000
 81Y  C17  C18  N3   110.16  3.000
 81Y  H19  C17  H18  107.85  3.000
 81Y  H19  C17  O1   110.54  3.000
 81Y  H18  C17  O1   107.68  3.000
 81Y  H19  C17  C18  108.74  3.000
 81Y  H18  C17  C18  109.55  3.000
 81Y  O1   C17  C18  112.38  3.000
 81Y  C16  O1   C17  110.20  3.000
 81Y  H16  C16  H17  107.90  3.000
 81Y  H16  C16  C15  109.39  3.000
 81Y  H17  C16  C15  109.75  3.000
 81Y  H16  C16  O1   110.50  3.000
 81Y  H17  C16  O1   107.46  3.000
 81Y  C15  C16  O1   111.76  3.000
 81Y  H14  C15  H15  107.48  3.000
 81Y  H14  C15  C16  109.62  3.000
 81Y  H15  C15  C16  109.67  3.000
 81Y  H14  C15  N3   110.42  3.000
 81Y  H15  C15  N3   109.30  3.000
 81Y  C16  C15  N3   110.30  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
 81Y  CONST_01  C2   C3   C4   C5      0.00   0.0  0
 81Y  CONST_02  C2   C1   C6   C5      0.00   0.0  0
 81Y  CONST_03  C    C1   C6   C5    180.00   0.0  0
 81Y  CONST_04  N1   C2   C3   C4    180.00   0.0  0
 81Y  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 81Y  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 81Y  CONST_07  N    N1   C2   C3    180.00   0.0  0
 81Y  CONST_08  C    C1   C2   C3    180.00   0.0  0
 81Y  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 81Y  CONST_10  C6   C5   C4   C3      0.00   0.0  0
 81Y  CONST_11  C    N    N1   C2      0.00   0.0  0
 81Y  CONST_12  N    C    C1   C2      0.00   0.0  0
 81Y  CONST_13  C10  C    C1   C2    180.00   0.0  0
 81Y  CONST_14  C1   C    N    N1      0.00   0.0  0
 81Y  CONST_15  C10  C    N    N1    180.00   0.0  0
 81Y  CONST_16  C    C1   C2   N1      0.00   0.0  0
 81Y  CONST_17  C6   C1   C2   N1    180.00   0.0  0
 81Y  CONST_18  C1   C2   N1   N       0.00   0.0  0
 81Y  CONST_19  C6   C1   C    N     180.00   0.0  0
 81Y  CONST_22  C10  C    C1   C6      0.00   0.0  0
 81Y  CONST_25  C13  C14  C10  C     180.00   0.0  0
 81Y  CONST_26  C12  C11  C10  C     180.00   0.0  0
 81Y  CONST_27  N2   C13  C14  C10     0.00   0.0  0
 81Y  CONST_28  N2   C12  C11  C10     0.00   0.0  0
 81Y  CONST_29  C12  N2   C13  C14     0.00   0.0  0
 81Y  CONST_30  C12  C11  C10  C14     0.00   0.0  0
 81Y  CONST_31  C11  C10  C14  C13     0.00   0.0  0
 81Y  CONST_32  C11  C12  N2   C13     0.00   0.0  0
 81Y  CONST_33  N3   C13  C14  C10   180.00   0.0  0
 81Y  CONST_34  N3   C13  N2   C12   180.00   0.0  0
 81Y  CONST_35  C3   C4   C5   O     180.00   0.0  0
 81Y  CONST_36  C1   C6   C5   O     180.00   0.0  0
 81Y  CONST_37  H1   C3   C4   C5    180.00   0.0  0
 81Y  CONST_38  H3   C6   C5   C4    180.00   0.0  0
 81Y  CONST_39  H    N1   C2   C3      0.00   0.0  0
 81Y  CONST_40  H2   C4   C3   C2    180.00   0.0  0
 81Y  CONST_41  H13  C14  C10  C       0.00   0.0  0
 81Y  CONST_42  H11  C11  C10  C       0.00   0.0  0
 81Y  CONST_43  H12  C12  C11  C10   180.00   0.0  0
 81Y  Var_01    C18  N3   C13  C14    -4.65  30.0  2
 81Y  Var_02    C17  C18  N3   C13   158.57  30.0  1
 81Y  Var_03    C16  C15  N3   C13  -157.30  30.0  1
 81Y  Var_04    O1   C17  C18  N3     53.80  30.0  1
 81Y  Var_05    O1   C16  C15  N3    -54.68  30.0  1
 81Y  Var_06    C15  C16  O1   C17    60.03  30.0  1
 81Y  Var_07    C4   C5   O    C7     16.68  30.0  1
 81Y  Var_08    H4   C7   O    C5    -52.46  30.0  3
 81Y  Var_09    H6   C8   C7   C9     57.56  30.0  3
 81Y  Var_10    H9   C9   C7   C8     61.06  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
 81Y  plan-1  C    0.020
 81Y  plan-1  C10  0.020
 81Y  plan-1  C14  0.020
 81Y  plan-1  C13  0.020
 81Y  plan-1  N2   0.020
 81Y  plan-1  C12  0.020
 81Y  plan-1  C11  0.020
 81Y  plan-1  N3   0.020
 81Y  plan-1  H13  0.020
 81Y  plan-1  H12  0.020
 81Y  plan-1  H11  0.020
 81Y  plan-2  O    0.020
 81Y  plan-2  C5   0.020
 81Y  plan-2  C4   0.020
 81Y  plan-2  C3   0.020
 81Y  plan-2  C2   0.020
 81Y  plan-2  N1   0.020
 81Y  plan-2  N    0.020
 81Y  plan-2  C6   0.020
 81Y  plan-2  C1   0.020
 81Y  plan-2  C    0.020
 81Y  plan-2  C10  0.020
 81Y  plan-2  H2   0.020
 81Y  plan-2  H1   0.020
 81Y  plan-2  H    0.020
 81Y  plan-2  H3   0.020

