# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 18:18:20 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1c2nc(N[C@H]3CCNC3)c4ccccc4n2)c5[nH]ncc5
#
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
 LWH  LWH  4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol  ligand  48  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LWH
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
 LWH  C01   C  CR16  0  -0.306  -3.2473  -2.7828  -0.1851
 LWH  C02   C  CR16  0  -0.256  -3.0187  -4.1306  -0.0570
 LWH  C03   C  CR16  0  -0.244  -1.7069  -4.6103   0.0879
 LWH  C04   C  CR16  0  -0.316  -0.6440  -3.7435   0.1030
 LWH  C05   C  CR66  0   0.262  -0.8548  -2.3564  -0.0278
 LWH  C06   C  CR66  0  -0.041  -2.1723  -1.8781  -0.1731
 LWH  C07   C  CR6   0   0.618  -2.3052  -0.4482  -0.2927
 LWH  C08   C  CR6   0   0.501  -0.0085  -0.2520  -0.1316
 LWH  N09   N  N     0  -0.656  -1.2266   0.3178  -0.2721
 LWH  N10   N  N     0  -0.495   0.2207  -1.5279  -0.0079
 LWH  C11   C  CR15  0  -0.120  -3.7085   1.5657  -0.5319
 LWH  C12   C  CH2   0  -0.326  -3.5355   2.2603   0.8288
 LWH  C13   C  CH2   0  -0.302  -5.8346   2.0317   0.5656
 LWH  C14   C  CH2   0  -0.522  -5.1812   1.8480  -0.8285
 LWH  N15   N  NH1   0  -0.672  -3.4969   0.1297  -0.4265
 LWH  N16   N  NR15  0  -0.584  -4.7605   1.9886   1.5605
 LWH  C17   C  CR6   0  -0.151   1.1422   0.6740  -0.1162
 LWH  C18   C  CR6   0   0.330   0.9896   2.0682  -0.2574
 LWH  C19   C  CR16  0  -0.330   2.1280   2.8819  -0.2379
 LWH  C20   C  CR16  0  -0.305   3.3827   2.3396  -0.0790
 LWH  C21   C  CR6   0   0.091   3.5573   0.9573   0.0604
 LWH  C22   C  CR16  0  -0.353   2.4285   0.1531   0.0334
 LWH  C23   C  CR5   0   0.418   4.8964   0.4003   0.2210
 LWH  C24   C  CR15  0  -0.529   6.1380   0.9092  -0.1138
 LWH  C25   C  CR15  0  -0.092   7.0473  -0.0863   0.2729
 LWH  N26   N  NR15  0  -0.515   5.1402  -0.8122   0.7612
 LWH  N27   N  N     0  -0.265   6.4303  -1.1261   0.8037
 LWH  O28   O  OH1   0  -0.642  -0.1919   2.6630  -0.4125
 LWH  H01   H  HCR6  0   0.258  -4.2685  -2.4406  -0.2948
 LWH  H02   H  HCR6  0   0.270  -3.8487  -4.8233  -0.0668
 LWH  H03   H  HCR6  0   0.270  -1.5359  -5.6741   0.1876
 LWH  H04   H  HCR6  0   0.265   0.3708  -4.1025   0.2152
 LWH  H15   H  HNH1  0   0.418  -4.3072  -0.4626  -0.4969
 LWH  H11   H  HCR5  0   0.265  -3.0541   1.9715  -1.3060
 LWH  H121  H  HCH2  0   0.251  -2.6610   1.9257   1.3865
 LWH  H122  H  HCH2  0   0.238  -3.4283   3.3363   0.6591
 LWH  H141  H  HCH2  0   0.266  -5.2528   2.7638  -1.4148
 LWH  H142  H  HCH2  0   0.258  -5.6480   1.0588  -1.4200
 LWH  H16   H  HNR5  0   0.349  -4.7033   1.0539   1.9442
 LWH  H131  H  HCH2  0   0.228  -6.3500   2.9936   0.6073
 LWH  H132  H  HCH2  0   0.240  -6.5761   1.2625   0.7812
 LWH  H22   H  HCR6  0   0.252   2.5172  -0.9228   0.1130
 LWH  H19   H  HCR6  0   0.269   2.0069   3.9529  -0.3403
 LWH  H28   H  HOH1  0   0.503  -0.8772   1.9421  -0.4077
 LWH  H20   H  HCR6  0   0.261   4.2395   3.0007  -0.0524
 LWH  H24   H  HCR5  0   0.264   6.3535   1.8532  -0.5858
 LWH  H26   H  HNR5  0   0.418   4.4663  -1.4540   1.1478
 LWH  H25   H  HCR5  0   0.260   8.1227  -0.0813   0.1778

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
 LWH  C01  C02   aromatic  1.373  0.020  1.373
 LWH  C01  C06   aromatic  1.405  0.020  1.405
 LWH  C02  C03   aromatic  1.404  0.020  1.404
 LWH  C03  C04   aromatic  1.372  0.020  1.372
 LWH  C04  C05   aromatic  1.409  0.020  1.409
 LWH  C05  C06   aromatic  1.409  0.020  1.409
 LWH  C05  N10   aromatic  1.358  0.020  1.358
 LWH  C06  C07   aromatic  1.441  0.020  1.441
 LWH  C07  N09   aromatic  1.323  0.020  1.323
 LWH  C07  N15   single    1.331  0.020  1.331
 LWH  C08  N09   aromatic  1.352  0.020  1.352
 LWH  C08  N10   aromatic  1.302  0.020  1.302
 LWH  C08  C17   single    1.477  0.020  1.477
 LWH  C11  C12   single    1.538  0.020  1.538
 LWH  C11  C14   single    1.529  0.020  1.529
 LWH  C11  N15   single    1.455  0.020  1.455
 LWH  C12  N16   single    1.453  0.020  1.453
 LWH  C13  C14   single    1.550  0.020  1.550
 LWH  C13  N16   single    1.465  0.020  1.465
 LWH  C17  C18   aromatic  1.410  0.020  1.410
 LWH  C17  C22   aromatic  1.396  0.020  1.396
 LWH  C18  C19   aromatic  1.399  0.020  1.399
 LWH  C18  O28   single    1.332  0.020  1.332
 LWH  C19  C20   aromatic  1.376  0.020  1.376
 LWH  C20  C21   aromatic  1.400  0.020  1.400
 LWH  C21  C22   aromatic  1.386  0.020  1.386
 LWH  C21  C23   single    1.459  0.020  1.459
 LWH  C23  C24   aromatic  1.383  0.020  1.383
 LWH  C23  N26   aromatic  1.350  0.020  1.350
 LWH  C24  C25   aromatic  1.403  0.020  1.403
 LWH  C25  N27   aromatic  1.321  0.020  1.321
 LWH  N26  N27   aromatic  1.328  0.020  1.328
 LWH  C01  H01   single    0.930  0.020  1.080
 LWH  C02  H02   single    0.930  0.020  1.080
 LWH  C03  H03   single    0.930  0.020  1.080
 LWH  C04  H04   single    0.930  0.020  1.080
 LWH  N15  H15   single    0.860  0.020  1.020
 LWH  C11  H11   single    0.970  0.020  1.090
 LWH  C12  H121  single    0.970  0.020  1.090
 LWH  C12  H122  single    0.970  0.020  1.090
 LWH  C14  H141  single    0.970  0.020  1.090
 LWH  C14  H142  single    0.970  0.020  1.090
 LWH  N16  H16   single    0.890  0.020  1.040
 LWH  C13  H131  single    0.970  0.020  1.090
 LWH  C13  H132  single    0.970  0.020  1.090
 LWH  C22  H22   single    0.930  0.020  1.080
 LWH  C19  H19   single    0.930  0.020  1.080
 LWH  O28  H28   single    0.850  0.020  0.980
 LWH  C20  H20   single    0.930  0.020  1.080
 LWH  C24  H24   single    0.930  0.020  1.080
 LWH  N26  H26   single    0.860  0.020  1.020
 LWH  C25  H25   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
 LWH  H01   C01  C06   121.27  3.000
 LWH  H01   C01  C02   118.48  3.000
 LWH  C06   C01  C02   120.25  3.000
 LWH  H02   C02  C03   119.95  3.000
 LWH  H02   C02  C01   120.02  3.000
 LWH  C03   C02  C01   120.03  3.000
 LWH  H03   C03  C04   119.85  3.000
 LWH  H03   C03  C02   119.54  3.000
 LWH  C04   C03  C02   120.61  3.000
 LWH  H04   C04  C05   118.45  3.000
 LWH  H04   C04  C03   121.21  3.000
 LWH  C05   C04  C03   120.34  3.000
 LWH  N10   C05  C06   122.34  3.000
 LWH  N10   C05  C04   118.74  3.000
 LWH  C06   C05  C04   118.92  3.000
 LWH  C07   C06  C05   115.57  3.000
 LWH  C07   C06  C01   124.58  3.000
 LWH  C05   C06  C01   119.85  3.000
 LWH  N15   C07  N09   118.69  3.000
 LWH  N15   C07  C06   121.44  3.000
 LWH  N09   C07  C06   119.87  3.000
 LWH  C17   C08  N10   118.43  3.000
 LWH  C17   C08  N09   116.02  3.000
 LWH  N10   C08  N09   125.54  3.000
 LWH  C08   N09  C07   119.48  3.000
 LWH  C08   N10  C05   117.20  3.000
 LWH  H11   C11  N15   109.33  3.000
 LWH  H11   C11  C14   111.79  3.000
 LWH  N15   C11  C14   109.66  3.000
 LWH  H11   C11  C12   113.08  3.000
 LWH  N15   C11  C12   111.42  3.000
 LWH  C14   C11  C12   101.34  3.000
 LWH  H122  C12  H121  107.61  3.000
 LWH  H122  C12  N16   110.15  3.000
 LWH  H121  C12  N16   111.20  3.000
 LWH  H122  C12  C11   108.53  3.000
 LWH  H121  C12  C11   113.86  3.000
 LWH  N16   C12  C11   105.45  3.000
 LWH  H132  C13  H131  107.03  3.000
 LWH  H132  C13  N16   110.11  3.000
 LWH  H131  C13  N16   110.24  3.000
 LWH  H132  C13  C14   112.40  3.000
 LWH  H131  C13  C14   109.73  3.000
 LWH  N16   C13  C14   107.35  3.000
 LWH  H142  C14  H141  106.74  3.000
 LWH  H142  C14  C13   113.13  3.000
 LWH  H141  C14  C13   110.89  3.000
 LWH  H142  C14  C11   112.56  3.000
 LWH  H141  C14  C11   108.84  3.000
 LWH  C13   C14  C11   104.68  3.000
 LWH  H15   N15  C11   117.30  3.000
 LWH  H15   N15  C07   118.19  3.000
 LWH  C11   N15  C07   124.46  3.000
 LWH  H16   N16  C13   109.04  3.000
 LWH  H16   N16  C12   108.42  3.000
 LWH  C13   N16  C12   105.71  3.000
 LWH  C22   C17  C18   118.66  3.000
 LWH  C22   C17  C08   119.02  3.000
 LWH  C18   C17  C08   122.32  3.000
 LWH  O28   C18  C19   117.62  3.000
 LWH  O28   C18  C17   123.32  3.000
 LWH  C19   C18  C17   119.05  3.000
 LWH  H19   C19  C20   120.18  3.000
 LWH  H19   C19  C18   118.87  3.000
 LWH  C20   C19  C18   120.94  3.000
 LWH  H20   C20  C21   120.11  3.000
 LWH  H20   C20  C19   118.94  3.000
 LWH  C21   C20  C19   120.95  3.000
 LWH  C23   C21  C22   121.86  3.000
 LWH  C23   C21  C20   120.15  3.000
 LWH  C22   C21  C20   117.98  3.000
 LWH  H22   C22  C21   120.56  3.000
 LWH  H22   C22  C17   117.02  3.000
 LWH  C21   C22  C17   122.41  3.000
 LWH  N26   C23  C24   105.38  3.000
 LWH  N26   C23  C21   123.56  3.000
 LWH  C24   C23  C21   131.05  3.000
 LWH  H24   C24  C25   127.81  3.000
 LWH  H24   C24  C23   127.46  3.000
 LWH  C25   C24  C23   104.72  3.000
 LWH  H25   C25  N27   120.30  3.000
 LWH  H25   C25  C24   128.19  3.000
 LWH  N27   C25  C24   111.51  3.000
 LWH  H26   N26  N27   119.12  3.000
 LWH  H26   N26  C23   127.22  3.000
 LWH  N27   N26  C23   113.61  3.000
 LWH  N26   N27  C25   104.77  3.000
 LWH  H28   O28  C18   106.68  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
 LWH  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 LWH  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 LWH  CONST_03  N10  C05  C06  C01  180.00   0.0  0
 LWH  CONST_04  N09  C07  C06  C01  180.00   0.0  0
 LWH  CONST_05  C05  C06  C01  C02    0.00   0.0  0
 LWH  CONST_06  C07  C06  C01  C02  180.00   0.0  0
 LWH  CONST_07  C05  C04  C03  C02    0.00   0.0  0
 LWH  CONST_08  C06  C01  C02  C03    0.00   0.0  0
 LWH  CONST_09  C06  C05  C04  C03    0.00   0.0  0
 LWH  CONST_10  N10  C05  C04  C03  180.00   0.0  0
 LWH  CONST_11  C07  C06  C05  C04  180.00   0.0  0
 LWH  CONST_12  C08  N10  C05  C04  180.00   0.0  0
 LWH  CONST_13  N09  C07  C06  C05    0.00   0.0  0
 LWH  CONST_14  N09  C08  N10  C05    0.00   0.0  0
 LWH  CONST_15  C17  C08  N10  C05  180.00   0.0  0
 LWH  CONST_16  C08  N10  C05  C06    0.00   0.0  0
 LWH  CONST_17  C08  N09  C07  C06    0.00   0.0  0
 LWH  CONST_18  N10  C05  C06  C07    0.00   0.0  0
 LWH  CONST_19  N10  C08  N09  C07    0.00   0.0  0
 LWH  CONST_20  C17  C08  N09  C07  180.00   0.0  0
 LWH  CONST_21  C19  C18  C17  C08  180.00   0.0  0
 LWH  CONST_22  C21  C22  C17  C08  180.00   0.0  0
 LWH  CONST_23  C18  C17  C08  N09    0.00   0.0  0
 LWH  CONST_24  C22  C17  C08  N09  180.00   0.0  0
 LWH  CONST_25  C18  C17  C08  N10  180.00   0.0  0
 LWH  CONST_26  C22  C17  C08  N10    0.00   0.0  0
 LWH  CONST_27  C20  C19  C18  C17    0.00   0.0  0
 LWH  CONST_28  C20  C21  C22  C17    0.00   0.0  0
 LWH  CONST_29  C23  C21  C22  C17  180.00   0.0  0
 LWH  CONST_30  C21  C22  C17  C18    0.00   0.0  0
 LWH  CONST_31  C21  C20  C19  C18    0.00   0.0  0
 LWH  CONST_32  C22  C17  C18  C19    0.00   0.0  0
 LWH  CONST_33  C22  C21  C20  C19    0.00   0.0  0
 LWH  CONST_34  C23  C21  C20  C19  180.00   0.0  0
 LWH  CONST_37  C25  C24  C23  C21  180.00   0.0  0
 LWH  CONST_38  N27  N26  C23  C21  180.00   0.0  0
 LWH  CONST_41  N27  C25  C24  C23    0.00   0.0  0
 LWH  CONST_42  C25  N27  N26  C23    0.00   0.0  0
 LWH  CONST_43  N27  N26  C23  C24    0.00   0.0  0
 LWH  CONST_44  N26  N27  C25  C24    0.00   0.0  0
 LWH  CONST_45  N26  C23  C24  C25    0.00   0.0  0
 LWH  CONST_46  N15  C07  C06  C01    0.00   0.0  0
 LWH  CONST_47  N15  C07  C06  C05  180.00   0.0  0
 LWH  CONST_48  N15  C07  N09  C08  180.00   0.0  0
 LWH  CONST_49  O28  C18  C17  C08    0.00   0.0  0
 LWH  CONST_50  O28  C18  C19  C20  180.00   0.0  0
 LWH  CONST_51  O28  C18  C17  C22  180.00   0.0  0
 LWH  CONST_52  C11  N15  C07  C06  180.00   0.0  0
 LWH  CONST_53  C11  N15  C07  N09    0.00   0.0  0
 LWH  CONST_54  H03  C03  C02  C01  180.00   0.0  0
 LWH  CONST_55  H04  C04  C03  C02  180.00   0.0  0
 LWH  CONST_56  H01  C01  C02  C03  180.00   0.0  0
 LWH  CONST_57  H02  C02  C03  C04  180.00   0.0  0
 LWH  CONST_58  H22  C22  C17  C08    0.00   0.0  0
 LWH  CONST_59  H19  C19  C18  C17  180.00   0.0  0
 LWH  CONST_60  H20  C20  C19  C18  180.00   0.0  0
 LWH  CONST_61  H24  C24  C23  C21    0.00   0.0  0
 LWH  CONST_62  H26  N26  C23  C21    0.00   0.0  0
 LWH  CONST_63  H25  C25  C24  C23  180.00   0.0  0
 LWH  CONST_64  H15  N15  C07  C06    0.00   0.0  0
 LWH  Var_01    C13  N16  C12  C11  -36.84  30.0  1
 LWH  Var_02    N16  C13  C14  C11    5.35  30.0  1
 LWH  Var_03    C14  C13  N16  C12   19.35  30.0  1

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
 LWH  chir_01  C11  C12  C14  N15  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
 LWH  plan-1  C21  0.020
 LWH  plan-1  C23  0.020
 LWH  plan-1  C24  0.020
 LWH  plan-1  C25  0.020
 LWH  plan-1  N26  0.020
 LWH  plan-1  N27  0.020
 LWH  plan-1  H24  0.020
 LWH  plan-1  H26  0.020
 LWH  plan-1  H25  0.020
 LWH  plan-2  C08  0.020
 LWH  plan-2  C17  0.020
 LWH  plan-2  C18  0.020
 LWH  plan-2  C19  0.020
 LWH  plan-2  C20  0.020
 LWH  plan-2  C21  0.020
 LWH  plan-2  C22  0.020
 LWH  plan-2  C23  0.020
 LWH  plan-2  O28  0.020
 LWH  plan-2  H22  0.020
 LWH  plan-2  H19  0.020
 LWH  plan-2  H20  0.020
 LWH  plan-3  C01  0.020
 LWH  plan-3  C02  0.020
 LWH  plan-3  C03  0.020
 LWH  plan-3  C04  0.020
 LWH  plan-3  C05  0.020
 LWH  plan-3  C06  0.020
 LWH  plan-3  C07  0.020
 LWH  plan-3  C08  0.020
 LWH  plan-3  N09  0.020
 LWH  plan-3  N10  0.020
 LWH  plan-3  N15  0.020
 LWH  plan-3  C17  0.020
 LWH  plan-3  H01  0.020
 LWH  plan-3  H02  0.020
 LWH  plan-3  H03  0.020
 LWH  plan-3  H04  0.020
 LWH  plan-4  C07  0.020
 LWH  plan-4  C11  0.020
 LWH  plan-4  N15  0.020
 LWH  plan-4  H15  0.020

