# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 06:30:43 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25
#
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
 862  862  1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one  ligand  59  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_862
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
 862  N    N  N     0  -0.479  -2.2377  -4.6501   0.2814
 862  C    C  CR16  0   0.057  -3.3936  -4.0374   0.0411
 862  O    O  O     0  -0.389   7.8972   3.5582   0.6648
 862  C1   C  CR56  0   0.581  -2.4801  -2.0526  -0.2183
 862  C10  C  CR6   0  -0.028   6.6809   1.5807   0.3137
 862  C11  C  CR16  0  -0.279   6.6778   0.2347  -0.0469
 862  C12  C  CR16  0  -0.268   5.4997  -0.4906  -0.0861
 862  C13  C  C     0   0.375   7.9360   2.3865   0.3540
 862  C14  C  CH3   0  -0.804   9.2290   1.7078   0.0012
 862  C15  C  CH1   0  -0.094  -3.4180   0.2167  -0.7298
 862  C16  C  CH2   0  -0.443  -3.2740   0.8309  -2.1202
 862  C17  C  CH2   0  -0.441  -4.3598   1.8779  -2.3505
 862  C18  C  CH2   0  -0.326  -4.3807   2.9010  -1.2224
 862  C19  C  CH2   0  -0.309  -3.4562   1.3058   0.3465
 862  C2   C  CR56  0  -0.231  -1.1932  -2.5409   0.0188
 862  C21  C  CH2   0  -0.596  -6.7735   3.1745   0.3978
 862  C22  C  CH3   0  -0.650  -7.9532   3.1520   1.3541
 862  C3   C  CR6   0   0.441  -1.1071  -3.9336   0.2791
 862  C4   C  CR5   0   0.236  -0.3608  -1.3931  -0.0896
 862  C5   C  CR5   0   0.163   1.0730  -1.2603   0.0674
 862  C6   C  CR15  0  -0.069   1.8541  -0.1357  -0.0093
 862  C7   C  CR6   0   0.391   4.3094   0.1372   0.2520
 862  C8   C  CR16  0  -0.292   4.2890   1.4756   0.6242
 862  C9   C  CR16  0  -0.256   5.4713   2.1899   0.6466
 862  N1   N  N     0  -0.469  -3.6111  -2.7637  -0.2165
 862  N2   N  NR5   0  -0.378  -2.3605  -0.7303  -0.4467
 862  N3   N  N     0  -0.296  -1.0855  -0.3342  -0.3687
 862  N4   N  NH2   0  -0.832   0.0380  -4.5591   0.5186
 862  N5   N  NR5   0  -0.400   3.1016  -0.5924   0.2149
 862  N6   N  N     0  -0.057   3.1007  -1.9026   0.4195
 862  N7   N  N     0  -0.364   1.8888  -2.3073   0.3312
 862  N8   N  NT    0  -0.459  -4.5320   2.2311   0.0588
 862  O1   O  O     0  -0.500  -5.7681   1.5303   1.8089
 862  H1   H  HCR6  0   0.254  -4.2699  -4.6771   0.0612
 862  H2   H  HCR6  0   0.277   7.5961  -0.2694  -0.3151
 862  H3   H  HCR6  0   0.292   5.5117  -1.5291  -0.3843
 862  H4   H  HCH3  0   0.275  10.0535   2.4143   0.0567
 862  H5   H  HCH3  0   0.272   9.4312   0.8793   0.6823
 862  H6   H  HCH3  0   0.270   9.1893   1.2906  -1.0062
 862  H7   H  HCH1  0   0.275  -4.3462  -0.3574  -0.6787
 862  H8   H  HCH2  0   0.237  -2.2882   1.2975  -2.2066
 862  H9   H  HCH2  0   0.256  -3.3289   0.0487  -2.8796
 862  H10  H  HCH2  0   0.251  -4.1933   2.3860  -3.3017
 862  H11  H  HCH2  0   0.234  -5.3389   1.3939  -2.4123
 862  H12  H  HCH2  0   0.248  -3.4403   3.4613  -1.2072
 862  H13  H  HCH2  0   0.279  -5.1729   3.6279  -1.3745
 862  H14  H  HCH2  0   0.276  -3.5927   0.8687   1.3324
 862  H15  H  HCH2  0   0.255  -2.5098   1.8551   0.3481
 862  H16  H  HCH2  0   0.267  -6.3788   4.1913   0.3209
 862  H17  H  HCH2  0   0.265  -7.1083   2.9121  -0.6100
 862  H18  H  HCH3  0   0.231  -8.7250   3.8360   1.0021
 862  H19  H  HCH3  0   0.227  -8.3981   2.1604   1.4253
 862  H20  H  HCH3  0   0.227  -7.6661   3.4639   2.3575
 862  H21  H  HCR5  0   0.330   1.6219   0.8938  -0.2184
 862  H22  H  HCR6  0   0.294   3.3647   1.9589   0.9103
 862  H23  H  HCR6  0   0.278   5.4507   3.2313   0.9368
 862  H24  H  HNH2  0   0.430   0.9148  -4.0506   0.5219
 862  H25  H  HNH2  0   0.401   0.0340  -5.5505   0.6887
 862  C20  C  C     0   0.567  -5.6570   2.2357   0.8154

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
 862  C14  C13  single    1.502  0.020  1.502
 862  O    C13  double    1.213  0.020  1.213
 862  C13  C10  single    1.492  0.020  1.492
 862  C10  C9   aromatic  1.395  0.020  1.395
 862  C10  C11  aromatic  1.393  0.020  1.393
 862  C9   C8   aromatic  1.382  0.020  1.382
 862  C11  C12  aromatic  1.384  0.020  1.384
 862  C8   C7   aromatic  1.389  0.020  1.389
 862  C12  C7   aromatic  1.388  0.020  1.388
 862  C7   N5   single    1.412  0.020  1.412
 862  N5   N6   aromatic  1.326  0.020  1.326
 862  N5   C6   aromatic  1.347  0.020  1.347
 862  N6   N7   aromatic  1.281  0.020  1.281
 862  C6   C5   aromatic  1.371  0.020  1.371
 862  N7   C5   aromatic  1.353  0.020  1.353
 862  C5   C4   single    1.449  0.020  1.449
 862  C21  C22  single    1.519  0.020  1.519
 862  C21  C20  single    1.517  0.020  1.517
 862  N3   C4   aromatic  1.313  0.020  1.313
 862  N3   N2   aromatic  1.337  0.020  1.337
 862  C19  N8   single    1.448  0.020  1.448
 862  C19  C15  single    1.532  0.020  1.532
 862  C4   C2   aromatic  1.422  0.020  1.422
 862  N8   C18  single    1.454  0.020  1.454
 862  N8   C20  single    1.356  0.020  1.356
 862  C18  C17  single    1.523  0.020  1.523
 862  C20  O1   double    1.224  0.020  1.224
 862  N2   C15  single    1.447  0.020  1.447
 862  N2   C1   aromatic  1.347  0.020  1.347
 862  C2   C3   aromatic  1.419  0.020  1.419
 862  C2   C1   aromatic  1.397  0.020  1.397
 862  C15  C16  single    1.527  0.020  1.527
 862  N4   C3   single    1.327  0.020  1.327
 862  C16  C17  single    1.526  0.020  1.526
 862  C3   N    aromatic  1.338  0.020  1.338
 862  C1   N1   aromatic  1.336  0.020  1.336
 862  N    C    aromatic  1.330  0.020  1.330
 862  N1   C    aromatic  1.318  0.020  1.318
 862  C    H1   single    0.930  0.020  1.080
 862  C11  H2   single    0.930  0.020  1.080
 862  C12  H3   single    0.930  0.020  1.080
 862  C14  H4   single    0.970  0.020  1.090
 862  C14  H5   single    0.970  0.020  1.090
 862  C14  H6   single    0.970  0.020  1.090
 862  C15  H7   single    0.970  0.020  1.090
 862  C16  H8   single    0.970  0.020  1.090
 862  C16  H9   single    0.970  0.020  1.090
 862  C17  H10  single    0.970  0.020  1.090
 862  C17  H11  single    0.970  0.020  1.090
 862  C18  H12  single    0.970  0.020  1.090
 862  C18  H13  single    0.970  0.020  1.090
 862  C19  H14  single    0.970  0.020  1.090
 862  C19  H15  single    0.970  0.020  1.090
 862  C21  H16  single    0.970  0.020  1.090
 862  C21  H17  single    0.970  0.020  1.090
 862  C22  H18  single    0.970  0.020  1.090
 862  C22  H19  single    0.970  0.020  1.090
 862  C22  H20  single    0.970  0.020  1.090
 862  C6   H21  single    0.930  0.020  1.080
 862  C8   H22  single    0.930  0.020  1.080
 862  C9   H23  single    0.930  0.020  1.080
 862  N4   H24  single    0.860  0.020  1.020
 862  N4   H25  single    0.860  0.020  1.020

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
 862  C3   N    C    119.15  3.000
 862  H1   C    N1   116.12  3.000
 862  H1   C    N    115.27  3.000
 862  N1   C    N    128.61  3.000
 862  N2   C1   N1   126.71  3.000
 862  N1   C1   C2   126.43  3.000
 862  N2   C1   C2   106.86  3.000
 862  C9   C10  C13  119.16  3.000
 862  C9   C10  C11  118.80  3.000
 862  C13  C10  C11  122.04  3.000
 862  H2   C11  C12  118.13  3.000
 862  H2   C11  C10  120.84  3.000
 862  C12  C11  C10  121.03  3.000
 862  H3   C12  C7   120.77  3.000
 862  H3   C12  C11  120.13  3.000
 862  C7   C12  C11  119.09  3.000
 862  C14  C13  C10  118.27  3.000
 862  C10  C13  O    120.12  3.000
 862  C14  C13  O    121.61  3.000
 862  H6   C14  H5   107.02  3.000
 862  H6   C14  H4   108.85  3.000
 862  H5   C14  H4   108.72  3.000
 862  H6   C14  C13  110.99  3.000
 862  H5   C14  C13  110.85  3.000
 862  H4   C14  C13  110.31  3.000
 862  H7   C15  N2   105.53  3.000
 862  H7   C15  C19  108.64  3.000
 862  N2   C15  C19  110.24  3.000
 862  H7   C15  C16  109.52  3.000
 862  N2   C15  C16  111.86  3.000
 862  C19  C15  C16  110.87  3.000
 862  H9   C16  H8   107.22  3.000
 862  H9   C16  C17  110.54  3.000
 862  H8   C16  C17  109.68  3.000
 862  H9   C16  C15  109.91  3.000
 862  H8   C16  C15  109.17  3.000
 862  C17  C16  C15  110.26  3.000
 862  H11  C17  H10  107.06  3.000
 862  H11  C17  C18  109.08  3.000
 862  H10  C17  C18  109.57  3.000
 862  H11  C17  C16  109.99  3.000
 862  H10  C17  C16  110.03  3.000
 862  C18  C17  C16  111.03  3.000
 862  H13  C18  H12  106.62  3.000
 862  H13  C18  N8   110.86  3.000
 862  H12  C18  N8   108.24  3.000
 862  H13  C18  C17  110.85  3.000
 862  H12  C18  C17  110.02  3.000
 862  N8   C18  C17  110.16  3.000
 862  H15  C19  H14  108.00  3.000
 862  H15  C19  N8   108.79  3.000
 862  H14  C19  N8   110.12  3.000
 862  H15  C19  C15  109.65  3.000
 862  H14  C19  C15  110.77  3.000
 862  N8   C19  C15  109.47  3.000
 862  C4   C2   C3   140.39  3.000
 862  C3   C2   C1   115.47  3.000
 862  C4   C2   C1   104.14  3.000
 862  H17  C21  H16  105.59  3.000
 862  H17  C21  C22  109.80  3.000
 862  H16  C21  C22  109.78  3.000
 862  H17  C21  C20  109.29  3.000
 862  H16  C21  C20  109.22  3.000
 862  C22  C21  C20  112.89  3.000
 862  H20  C22  H19  107.95  3.000
 862  H20  C22  H18  107.73  3.000
 862  H19  C22  H18  107.66  3.000
 862  H20  C22  C21  111.78  3.000
 862  H19  C22  C21  111.83  3.000
 862  H18  C22  C21  109.72  3.000
 862  N4   C3   C2   123.23  3.000
 862  N4   C3   N    118.45  3.000
 862  C2   C3   N    118.31  3.000
 862  N3   C4   C5   119.70  3.000
 862  N3   C4   C2   110.12  3.000
 862  C5   C4   C2   130.18  3.000
 862  N7   C5   C6   107.58  3.000
 862  N7   C5   C4   123.16  3.000
 862  C6   C5   C4   129.26  3.000
 862  H21  C6   N5   123.81  3.000
 862  H21  C6   C5   132.28  3.000
 862  N5   C6   C5   103.89  3.000
 862  N5   C7   C8   119.50  3.000
 862  N5   C7   C12  119.59  3.000
 862  C8   C7   C12  120.91  3.000
 862  H22  C8   C9   119.74  3.000
 862  H22  C8   C7   120.92  3.000
 862  C9   C8   C7   119.33  3.000
 862  H23  C9   C8   119.07  3.000
 862  H23  C9   C10  120.09  3.000
 862  C8   C9   C10  120.83  3.000
 862  C1   N1   C    112.03  3.000
 862  N3   N2   C15  120.94  3.000
 862  C15  N2   C1   127.62  3.000
 862  N3   N2   C1   111.43  3.000
 862  N2   N3   C4   107.44  3.000
 862  H25  N4   H24  119.82  3.000
 862  H25  N4   C3   119.46  3.000
 862  H24  N4   C3   120.72  3.000
 862  N6   N5   C7   120.48  3.000
 862  N6   N5   C6   111.09  3.000
 862  C7   N5   C6   128.43  3.000
 862  N7   N6   N5   107.59  3.000
 862  N6   N7   C5   109.84  3.000
 862  C20  N8   C19  120.52  3.000
 862  C20  N8   C18  125.21  3.000
 862  C19  N8   C18  113.10  3.000
 862  O1   C20  N8   121.77  3.000
 862  O1   C20  C21  120.89  3.000
 862  N8   C20  C21  117.33  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
 862  CONST_01  C4   C2   C3   N     180.00   0.0  0
 862  CONST_02  C1   C2   C3   N       0.00   0.0  0
 862  CONST_03  C1   N1   C    N       0.00   0.0  0
 862  CONST_04  C2   C3   N    C       0.00   0.0  0
 862  CONST_05  N2   C1   N1   C     180.00   0.0  0
 862  CONST_06  C2   C1   N1   C       0.00   0.0  0
 862  CONST_07  C4   N3   N2   C1      0.00   0.0  0
 862  CONST_08  C5   C4   C2   C1    180.00   0.0  0
 862  CONST_09  N3   C4   C2   C1      0.00   0.0  0
 862  CONST_10  C7   C8   C9   C10     0.00   0.0  0
 862  CONST_11  C7   C12  C11  C10     0.00   0.0  0
 862  CONST_12  C8   C9   C10  C11     0.00   0.0  0
 862  CONST_13  C8   C7   C12  C11     0.00   0.0  0
 862  CONST_14  N5   C7   C12  C11   180.00   0.0  0
 862  CONST_15  C9   C10  C11  C12     0.00   0.0  0
 862  CONST_16  C9   C8   C7   C12     0.00   0.0  0
 862  CONST_19  C6   C5   C4   C2    180.00   0.0  0
 862  CONST_20  N7   C5   C4   C2      0.00   0.0  0
 862  CONST_21  N2   N3   C4   C2      0.00   0.0  0
 862  CONST_22  N3   N2   C1   C2      0.00   0.0  0
 862  CONST_23  C5   C4   C2   C3      0.00   0.0  0
 862  CONST_24  N3   C4   C2   C3    180.00   0.0  0
 862  CONST_25  N2   C1   C2   C3    180.00   0.0  0
 862  CONST_26  N1   C1   C2   C3      0.00   0.0  0
 862  CONST_27  N1   C    N    C3      0.00   0.0  0
 862  CONST_28  N5   C6   C5   C4    180.00   0.0  0
 862  CONST_29  N6   N7   C5   C4    180.00   0.0  0
 862  CONST_30  N2   C1   C2   C4      0.00   0.0  0
 862  CONST_31  N1   C1   C2   C4    180.00   0.0  0
 862  CONST_32  C7   N5   C6   C5    180.00   0.0  0
 862  CONST_33  N6   N5   C6   C5      0.00   0.0  0
 862  CONST_34  N5   N6   N7   C5      0.00   0.0  0
 862  CONST_35  N2   N3   C4   C5    180.00   0.0  0
 862  CONST_37  N7   N6   N5   C6      0.00   0.0  0
 862  CONST_38  N6   N7   C5   C6      0.00   0.0  0
 862  CONST_39  N3   C4   C5   C6      0.00   0.0  0
 862  CONST_40  N7   N6   N5   C7    180.00   0.0  0
 862  CONST_42  N5   C7   C8   C9    180.00   0.0  0
 862  CONST_43  N3   N2   C1   N1    180.00   0.0  0
 862  CONST_44  N7   C5   C4   N3    180.00   0.0  0
 862  CONST_45  N7   C5   C6   N5      0.00   0.0  0
 862  CONST_46  C4   N3   N2   C15   180.00   0.0  0
 862  CONST_47  C2   C1   N2   C15   180.00   0.0  0
 862  CONST_48  N1   C1   N2   C15     0.00   0.0  0
 862  CONST_49  N4   C3   N    C     180.00   0.0  0
 862  CONST_50  N4   C3   C2   C1    180.00   0.0  0
 862  CONST_51  C13  C10  C11  C12   180.00   0.0  0
 862  CONST_52  C8   C9   C10  C13   180.00   0.0  0
 862  CONST_53  N4   C3   C2   C4      0.00   0.0  0
 862  CONST_54  H1   C    N1   C1    180.00   0.0  0
 862  CONST_55  H22  C8   C9   C10   180.00   0.0  0
 862  CONST_56  H3   C12  C11  C10   180.00   0.0  0
 862  CONST_57  H23  C9   C10  C11   180.00   0.0  0
 862  CONST_58  H21  C6   C5   C4      0.00   0.0  0
 862  CONST_59  H2   C11  C12  C7    180.00   0.0  0
 862  CONST_60  C21  C20  N8   C18     0.00   0.0  0
 862  CONST_61  O1   C20  N8   C18   180.00   0.0  0
 862  CONST_62  C21  C20  N8   C19   180.00   0.0  0
 862  CONST_63  O1   C20  N8   C19     0.00   0.0  0
 862  CONST_64  H24  N4   C3   N     180.00   0.0  0
 862  CONST_65  H25  N4   C3   N       0.00   0.0  0
 862  Var_01    C18  N8   C19  C15   -60.65  30.0  1
 862  Var_02    C18  C17  C16  C15    52.76  30.0  1
 862  Var_03    N8   C18  C17  C16   -55.30  30.0  1
 862  Var_04    C19  N8   C18  C17    60.32  30.0  1
 862  Var_05    C9   C10  C13  O      -0.47  30.0  2
 862  Var_06    N8   C20  C21  C22  -176.97  30.0  3
 862  Var_07    H4   C14  C13  C10   179.07  30.0  3
 862  Var_08    H18  C22  C21  C20  -179.55  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
 862  chir_01  C15  C19  N2  C16  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
 862  plan-1  C4   0.020
 862  plan-1  C5   0.020
 862  plan-1  C6   0.020
 862  plan-1  C7   0.020
 862  plan-1  N5   0.020
 862  plan-1  N6   0.020
 862  plan-1  N7   0.020
 862  plan-1  H21  0.020
 862  plan-2  C10  0.020
 862  plan-2  C11  0.020
 862  plan-2  C12  0.020
 862  plan-2  C13  0.020
 862  plan-2  C7   0.020
 862  plan-2  C8   0.020
 862  plan-2  C9   0.020
 862  plan-2  N5   0.020
 862  plan-2  H2   0.020
 862  plan-2  H3   0.020
 862  plan-2  H22  0.020
 862  plan-2  H23  0.020
 862  plan-3  N    0.020
 862  plan-3  C    0.020
 862  plan-3  C1   0.020
 862  plan-3  C15  0.020
 862  plan-3  C2   0.020
 862  plan-3  C3   0.020
 862  plan-3  C4   0.020
 862  plan-3  C5   0.020
 862  plan-3  N1   0.020
 862  plan-3  N2   0.020
 862  plan-3  N3   0.020
 862  plan-3  N4   0.020
 862  plan-3  H1   0.020
 862  plan-4  C3   0.020
 862  plan-4  N4   0.020
 862  plan-4  H24  0.020
 862  plan-4  H25  0.020
 862  plan-5  O    0.020
 862  plan-5  C10  0.020
 862  plan-5  C13  0.020
 862  plan-5  C14  0.020
 862  plan-6  C18  0.020
 862  plan-6  C19  0.020
 862  plan-6  C21  0.020
 862  plan-6  N8   0.020
 862  plan-6  O1   0.020
 862  plan-6  C20  0.020

