# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:06:40 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)Cn1nc(c2ccc3nc(OC4CC4)ccc3c2)c5c(N)ncnc15
#
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
 UW2  UW2  1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol  ligand  51  29  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UW2
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
 UW2  O    O  OH1   0  -0.680  -5.5562   1.0394   0.9616
 UW2  C6   C  CT    0   0.203  -5.1443   2.0285   0.0353
 UW2  C7   C  CH3   0  -0.669  -6.3564   2.7475  -0.5523
 UW2  C8   C  CH3   0  -0.660  -4.2633   3.0020   0.8059
 UW2  C5   C  CH2   0  -0.348  -4.3701   1.3875  -1.1300
 UW2  N3   N  NR5   0  -0.363  -3.3036   0.5154  -0.7117
 UW2  C2   C  CR56  0   0.600  -3.4224  -0.7674  -0.3264
 UW2  N1   N  N     0  -0.495  -4.5532  -1.4728  -0.2504
 UW2  C1   C  CR16  0   0.062  -4.3441  -2.6984   0.1850
 UW2  N    N  N     0  -0.472  -3.1964  -3.2493   0.5691
 UW2  N2   N  N     0  -0.269  -2.0296   0.9280  -0.6576
 UW2  C4   C  CR5   0   0.266  -1.3028  -0.0852  -0.2501
 UW2  C3   C  CR56  0  -0.242  -2.1391  -1.2142  -0.0087
 UW2  C    C  CR6   0   0.423  -2.0806  -2.5268   0.5089
 UW2  N5   N  NH2   0  -0.815  -0.9493  -3.1016   0.9486
 UW2  C9   C  CR6   0   0.044   0.1476   0.0533  -0.1040
 UW2  C14  C  CR16  0  -0.425   1.0035  -0.9476  -0.5033
 UW2  C13  C  CR66  0   0.088   2.3961  -0.8092  -0.3601
 UW2  C15  C  CR16  0  -0.178   3.3180  -1.8125  -0.7522
 UW2  C16  C  CR16  0  -0.385   4.6490  -1.6129  -0.5779
 UW2  C17  C  CR6   0   0.513   5.0681  -0.3811  -0.0010
 UW2  O1   O  O2    0  -0.469   6.3859  -0.2472   0.1638
 UW2  C18  C  CH1   0   0.017   6.8518   0.9651   0.6886
 UW2  C20  C  CH2   0  -0.510   7.1178   2.0935  -0.2427
 UW2  C19  C  CH2   0  -0.523   8.2562   1.3083   0.3512
 UW2  N4   N  N     0  -0.487   4.2604   0.5631   0.3638
 UW2  C12  C  CR66  0   0.211   2.9308   0.3765   0.1919
 UW2  C11  C  CR16  0  -0.283   2.0411   1.4018   0.5741
 UW2  C10  C  CR16  0  -0.285   0.6911   1.2450   0.4274
 UW2  H1   H  HOH1  0   0.446  -5.7768   0.2213   0.4973
 UW2  H2   H  HCH3  0   0.226  -6.0648   3.5157  -1.2698
 UW2  H3   H  HCH3  0   0.233  -7.0192   2.0517  -1.0707
 UW2  H4   H  HCH3  0   0.239  -6.9332   3.2350   0.2339
 UW2  H5   H  HCH3  0   0.236  -3.3553   2.5207   1.1683
 UW2  H6   H  HCH3  0   0.226  -3.9693   3.8450   0.1807
 UW2  H7   H  HCH3  0   0.237  -4.8012   3.4027   1.6662
 UW2  H8   H  HCH2  0   0.274  -5.0557   0.8017  -1.7484
 UW2  H9   H  HCH2  0   0.282  -3.9347   2.1541  -1.7691
 UW2  H10  H  HCR6  0   0.260  -5.2159  -3.3388   0.2588
 UW2  H11  H  HNH2  0   0.413  -0.1322  -2.5474   1.1341
 UW2  H12  H  HNH2  0   0.405  -1.0353  -3.9786   1.4327
 UW2  H13  H  HCR6  0   0.279   0.6141  -1.8474  -0.9676
 UW2  H14  H  HCR6  0   0.276   2.9531  -2.7350  -1.1872
 UW2  H15  H  HCR6  0   0.280   5.3834  -2.3537  -0.8620
 UW2  H16  H  HCH1  0   0.261   6.4775   1.1955   1.6803
 UW2  H17  H  HCH2  0   0.261   6.9023   1.9434  -1.2926
 UW2  H18  H  HCH2  0   0.258   6.9264   3.0977   0.1110
 UW2  H19  H  HCH2  0   0.260   8.8656   1.7659   1.1194
 UW2  H20  H  HCH2  0   0.261   8.7962   0.6368  -0.3036
 UW2  H21  H  HCR6  0   0.264   2.4540   2.3112   0.9891
 UW2  H22  H  HCR6  0   0.260   0.0184   2.0373   0.7276

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
 UW2  C16  C15  aromatic  1.357  0.020  1.357
 UW2  C16  C17  aromatic  1.423  0.020  1.423
 UW2  C15  C13  aromatic  1.418  0.020  1.418
 UW2  O1   C17  single    1.335  0.020  1.335
 UW2  O1   C18  single    1.401  0.020  1.401
 UW2  C17  N4   aromatic  1.295  0.020  1.295
 UW2  C20  C18  single    1.487  0.020  1.487
 UW2  C20  C19  single    1.505  0.020  1.505
 UW2  C18  C19  single    1.485  0.020  1.485
 UW2  C13  C14  aromatic  1.407  0.020  1.407
 UW2  C13  C12  aromatic  1.413  0.020  1.413
 UW2  C14  C9   aromatic  1.376  0.020  1.376
 UW2  N4   C12  aromatic  1.354  0.020  1.354
 UW2  C12  C11  aromatic  1.410  0.020  1.410
 UW2  C9   C4   single    1.464  0.020  1.464
 UW2  C9   C10  aromatic  1.414  0.020  1.414
 UW2  N5   C    single    1.343  0.020  1.343
 UW2  C11  C10  aromatic  1.367  0.020  1.367
 UW2  C    C3   aromatic  1.412  0.020  1.412
 UW2  C    N    aromatic  1.331  0.020  1.331
 UW2  C4   C3   aromatic  1.426  0.020  1.426
 UW2  C4   N2   aromatic  1.312  0.020  1.312
 UW2  C3   C2   aromatic  1.395  0.020  1.395
 UW2  N    C1   aromatic  1.330  0.020  1.330
 UW2  N2   N3   aromatic  1.340  0.020  1.340
 UW2  C1   N1   aromatic  1.317  0.020  1.317
 UW2  C2   N3   aromatic  1.345  0.020  1.345
 UW2  C2   N1   aromatic  1.335  0.020  1.335
 UW2  N3   C5   single    1.440  0.020  1.440
 UW2  C5   C6   single    1.539  0.020  1.539
 UW2  C7   C6   single    1.527  0.020  1.527
 UW2  C6   C8   single    1.522  0.020  1.522
 UW2  C6   O    single    1.416  0.020  1.416
 UW2  O    H1   single    0.850  0.020  0.980
 UW2  C7   H2   single    0.970  0.020  1.090
 UW2  C7   H3   single    0.970  0.020  1.090
 UW2  C7   H4   single    0.970  0.020  1.090
 UW2  C8   H5   single    0.970  0.020  1.090
 UW2  C8   H6   single    0.970  0.020  1.090
 UW2  C8   H7   single    0.970  0.020  1.090
 UW2  C5   H8   single    0.970  0.020  1.090
 UW2  C5   H9   single    0.970  0.020  1.090
 UW2  C1   H10  single    0.930  0.020  1.080
 UW2  N5   H11  single    0.890  0.020  1.040
 UW2  N5   H12  single    0.890  0.020  1.040
 UW2  C14  H13  single    0.930  0.020  1.080
 UW2  C15  H14  single    0.930  0.020  1.080
 UW2  C16  H15  single    0.930  0.020  1.080
 UW2  C18  H16  single    0.970  0.020  1.090
 UW2  C20  H17  single    0.970  0.020  1.090
 UW2  C20  H18  single    0.970  0.020  1.090
 UW2  C19  H19  single    0.970  0.020  1.090
 UW2  C19  H20  single    0.970  0.020  1.090
 UW2  C11  H21  single    0.930  0.020  1.080
 UW2  C10  H22  single    0.930  0.020  1.080

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
 UW2  H1   O    C6   110.09  3.000
 UW2  C5   C6   C8   111.01  3.000
 UW2  C8   C6   C7   110.68  3.000
 UW2  C5   C6   C7   107.70  3.000
 UW2  C8   C6   O    106.49  3.000
 UW2  C7   C6   O    110.46  3.000
 UW2  C5   C6   O    110.53  3.000
 UW2  H4   C7   H3   107.83  3.000
 UW2  H4   C7   H2   107.51  3.000
 UW2  H3   C7   H2   107.39  3.000
 UW2  H4   C7   C6   110.67  3.000
 UW2  H3   C7   C6   111.37  3.000
 UW2  H2   C7   C6   111.87  3.000
 UW2  H7   C8   H6   107.54  3.000
 UW2  H7   C8   H5   108.11  3.000
 UW2  H6   C8   H5   107.91  3.000
 UW2  H7   C8   C6   110.41  3.000
 UW2  H6   C8   C6   111.12  3.000
 UW2  H5   C8   C6   111.60  3.000
 UW2  H9   C5   H8   107.22  3.000
 UW2  H9   C5   N3   107.50  3.000
 UW2  H8   C5   N3   107.71  3.000
 UW2  H9   C5   C6   110.63  3.000
 UW2  H8   C5   C6   109.63  3.000
 UW2  N3   C5   C6   113.89  3.000
 UW2  N2   N3   C2   111.48  3.000
 UW2  C2   N3   C5   126.56  3.000
 UW2  N2   N3   C5   121.96  3.000
 UW2  C3   C2   N1   126.64  3.000
 UW2  N1   C2   N3   126.53  3.000
 UW2  C3   C2   N3   106.82  3.000
 UW2  C1   N1   C2   112.09  3.000
 UW2  H10  C1   N    115.44  3.000
 UW2  H10  C1   N1   116.39  3.000
 UW2  N    C1   N1   128.16  3.000
 UW2  C    N    C1   119.06  3.000
 UW2  C4   N2   N3   107.54  3.000
 UW2  C9   C4   C3   129.73  3.000
 UW2  C3   C4   N2   109.83  3.000
 UW2  C9   C4   N2   120.44  3.000
 UW2  C    C3   C4   140.70  3.000
 UW2  C4   C3   C2   104.32  3.000
 UW2  C    C3   C2   114.78  3.000
 UW2  N5   C    C3   123.56  3.000
 UW2  C3   C    N    119.11  3.000
 UW2  N5   C    N    117.33  3.000
 UW2  H12  N5   H11  117.51  3.000
 UW2  H12  N5   C    117.32  3.000
 UW2  H11  N5   C    120.62  3.000
 UW2  C10  C9   C14  118.89  3.000
 UW2  C10  C9   C4   119.88  3.000
 UW2  C14  C9   C4   121.22  3.000
 UW2  H13  C14  C13  118.72  3.000
 UW2  H13  C14  C9   120.27  3.000
 UW2  C13  C14  C9   120.97  3.000
 UW2  C12  C13  C15  117.11  3.000
 UW2  C12  C13  C14  119.80  3.000
 UW2  C15  C13  C14  123.09  3.000
 UW2  H14  C15  C16  120.47  3.000
 UW2  H14  C15  C13  119.65  3.000
 UW2  C16  C15  C13  119.88  3.000
 UW2  H15  C16  C17  119.97  3.000
 UW2  H15  C16  C15  122.12  3.000
 UW2  C17  C16  C15  117.91  3.000
 UW2  N4   C17  O1   120.52  3.000
 UW2  N4   C17  C16  124.17  3.000
 UW2  O1   C17  C16  115.31  3.000
 UW2  C18  O1   C17  117.48  3.000
 UW2  H16  C18  C19  119.02  3.000
 UW2  H16  C18  C20  118.24  3.000
 UW2  C19  C18  C20   60.86  3.000
 UW2  H16  C18  O1   114.30  3.000
 UW2  C19  C18  O1   115.43  3.000
 UW2  C20  C18  O1   118.79  3.000
 UW2  H18  C20  H17  114.26  3.000
 UW2  H18  C20  C19  119.28  3.000
 UW2  H17  C20  C19  117.45  3.000
 UW2  H18  C20  C18  117.90  3.000
 UW2  H17  C20  C18  117.82  3.000
 UW2  C19  C20  C18   59.49  3.000
 UW2  H20  C19  H19  114.27  3.000
 UW2  H20  C19  C20  117.54  3.000
 UW2  H19  C19  C20  119.04  3.000
 UW2  H20  C19  C18  117.78  3.000
 UW2  H19  C19  C18  117.98  3.000
 UW2  C20  C19  C18   59.65  3.000
 UW2  C12  N4   C17  118.45  3.000
 UW2  C11  C12  N4   119.02  3.000
 UW2  C11  C12  C13  118.50  3.000
 UW2  N4   C12  C13  122.48  3.000
 UW2  H21  C11  C10  120.98  3.000
 UW2  H21  C11  C12  118.32  3.000
 UW2  C10  C11  C12  120.71  3.000
 UW2  H22  C10  C11  120.02  3.000
 UW2  H22  C10  C9   118.86  3.000
 UW2  C11  C10  C9   121.12  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
 UW2  CONST_01  C9   C4   N2   N3    180.00   0.0  0
 UW2  CONST_02  C3   C4   N2   N3      0.00   0.0  0
 UW2  CONST_03  C    C3   C2   N3    180.00   0.0  0
 UW2  CONST_04  C4   C3   C2   N3      0.00   0.0  0
 UW2  CONST_05  C1   N1   C2   N3    180.00   0.0  0
 UW2  CONST_06  N    C    C3   C2      0.00   0.0  0
 UW2  CONST_07  C9   C4   C3   C2    180.00   0.0  0
 UW2  CONST_08  N2   C4   C3   C2      0.00   0.0  0
 UW2  CONST_09  C4   N2   N3   C2      0.00   0.0  0
 UW2  CONST_10  N    C1   N1   C2      0.00   0.0  0
 UW2  CONST_11  C    N    C1   N1      0.00   0.0  0
 UW2  CONST_12  C    C3   C2   N1      0.00   0.0  0
 UW2  CONST_13  C4   C3   C2   N1    180.00   0.0  0
 UW2  CONST_14  N2   N3   C2   N1    180.00   0.0  0
 UW2  CONST_15  C3   C    N    C1      0.00   0.0  0
 UW2  CONST_16  C3   C2   N1   C1      0.00   0.0  0
 UW2  CONST_17  C4   C3   C    N     180.00   0.0  0
 UW2  CONST_20  C    C3   C4   N2    180.00   0.0  0
 UW2  CONST_21  C3   C2   N3   N2      0.00   0.0  0
 UW2  CONST_22  C13  C14  C9   C4    180.00   0.0  0
 UW2  CONST_23  C11  C10  C9   C4    180.00   0.0  0
 UW2  CONST_26  C9   C4   C3   C       0.00   0.0  0
 UW2  CONST_27  C15  C13  C14  C9    180.00   0.0  0
 UW2  CONST_28  C12  C13  C14  C9      0.00   0.0  0
 UW2  CONST_29  C12  C11  C10  C9      0.00   0.0  0
 UW2  CONST_30  C16  C15  C13  C14   180.00   0.0  0
 UW2  CONST_31  N4   C12  C13  C14   180.00   0.0  0
 UW2  CONST_32  C11  C12  C13  C14     0.00   0.0  0
 UW2  CONST_33  C11  C10  C9   C14     0.00   0.0  0
 UW2  CONST_34  C17  C16  C15  C13     0.00   0.0  0
 UW2  CONST_35  C10  C9   C14  C13     0.00   0.0  0
 UW2  CONST_36  C17  N4   C12  C13     0.00   0.0  0
 UW2  CONST_37  C10  C11  C12  C13     0.00   0.0  0
 UW2  CONST_38  N4   C17  C16  C15     0.00   0.0  0
 UW2  CONST_39  N4   C12  C13  C15     0.00   0.0  0
 UW2  CONST_40  C11  C12  C13  C15   180.00   0.0  0
 UW2  CONST_41  C12  C13  C15  C16     0.00   0.0  0
 UW2  CONST_42  C12  N4   C17  C16     0.00   0.0  0
 UW2  CONST_43  C11  C12  N4   C17   180.00   0.0  0
 UW2  CONST_44  C10  C11  C12  N4    180.00   0.0  0
 UW2  CONST_45  C4   N2   N3   C5    180.00   0.0  0
 UW2  CONST_46  C3   C2   N3   C5    180.00   0.0  0
 UW2  CONST_47  N1   C2   N3   C5      0.00   0.0  0
 UW2  CONST_48  N5   C    C3   C2    180.00   0.0  0
 UW2  CONST_49  N5   C    N    C1    180.00   0.0  0
 UW2  CONST_50  N5   C    C3   C4      0.00   0.0  0
 UW2  CONST_51  O1   C17  C16  C15   180.00   0.0  0
 UW2  CONST_52  C12  N4   C17  O1    180.00   0.0  0
 UW2  CONST_53  H10  C1   N1   C2    180.00   0.0  0
 UW2  CONST_54  H13  C14  C9   C4      0.00   0.0  0
 UW2  CONST_55  H22  C10  C9   C4      0.00   0.0  0
 UW2  CONST_56  H21  C11  C10  C9    180.00   0.0  0
 UW2  CONST_57  H14  C15  C13  C14     0.00   0.0  0
 UW2  CONST_58  H15  C16  C15  C13   180.00   0.0  0
 UW2  CONST_59  H11  N5   C    N     180.00   0.0  0
 UW2  CONST_60  H12  N5   C    N       0.00   0.0  0
 UW2  Var_01    C20  C18  O1   C17   -86.55  30.0  3
 UW2  Var_02    C19  C20  C18  O1   -104.76  30.0  1
 UW2  Var_03    N4   C17  O1   C18    -2.60  30.0  2
 UW2  Var_04    H19  C19  C20  C18  -107.26  30.0  1
 UW2  Var_05    N2   N3   C5   C6    -97.78  30.0  3
 UW2  Var_06    N3   C5   C6   O     -50.94  30.0  1
 UW2  Var_07    H2   C7   C6   O     179.99  30.0  3
 UW2  Var_08    H5   C8   C6   O      64.20  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
 UW2  chir_01  C18  O1  C20  C19  both

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
 UW2  plan-1  C5   0.020
 UW2  plan-1  N3   0.020
 UW2  plan-1  C2   0.020
 UW2  plan-1  N1   0.020
 UW2  plan-1  C1   0.020
 UW2  plan-1  N    0.020
 UW2  plan-1  N2   0.020
 UW2  plan-1  C4   0.020
 UW2  plan-1  C3   0.020
 UW2  plan-1  C    0.020
 UW2  plan-1  N5   0.020
 UW2  plan-1  C9   0.020
 UW2  plan-1  H10  0.020
 UW2  plan-2  C4   0.020
 UW2  plan-2  C9   0.020
 UW2  plan-2  C14  0.020
 UW2  plan-2  C13  0.020
 UW2  plan-2  C15  0.020
 UW2  plan-2  C16  0.020
 UW2  plan-2  C17  0.020
 UW2  plan-2  O1   0.020
 UW2  plan-2  N4   0.020
 UW2  plan-2  C12  0.020
 UW2  plan-2  C11  0.020
 UW2  plan-2  C10  0.020
 UW2  plan-2  H13  0.020
 UW2  plan-2  H14  0.020
 UW2  plan-2  H15  0.020
 UW2  plan-2  H21  0.020
 UW2  plan-2  H22  0.020
 UW2  plan-3  C    0.020
 UW2  plan-3  N5   0.020
 UW2  plan-3  H11  0.020
 UW2  plan-3  H12  0.020

