# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:03:21 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1
#
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
 P63  P63  N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide  ligand  45  29  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P63
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
 P63  N01   N  N     0  -0.296  -3.8069  -2.3028   0.2687
 P63  C02   C  CR15  0   0.044  -3.4433  -3.5542   0.3733
 P63  C03   C  CR5   0  -0.332  -2.0369  -3.7113   0.3494
 P63  C04   C  CR56  0   0.710  -1.5336  -2.4176   0.2189
 P63  N05   N  N     0  -0.459  -2.6441  -1.6250   0.1752
 P63  N06   N  N     0  -0.507  -0.3058  -1.9190   0.1433
 P63  C07   C  CR6   0   0.610  -0.2535  -0.6056   0.0265
 P63  N08   N  N     0  -0.533  -1.3145   0.2362  -0.0261
 P63  C09   C  CR6   0   0.809  -2.5108  -0.2690   0.0492
 P63  N10   N  NH1   0  -0.785  -3.6474   0.4249   0.0171
 P63  C11   C  CR6   0   0.366  -3.8610   1.8074  -0.0861
 P63  C12   C  CR16  0  -0.301  -2.8526   2.7539  -0.2565
 P63  C13   C  CR16  0  -0.247  -3.1914   4.0982  -0.3483
 P63  C14   C  CR16  0  -0.264  -4.5114   4.5158  -0.2744
 P63  C15   C  CR16  0  -0.245  -5.5118   3.5666  -0.1065
 P63  C16   C  CR16  0  -0.344  -5.1917   2.2238  -0.0124
 P63  N17   N  NH1   0  -0.776   0.9298   0.0344  -0.0541
 P63  C18   C  CR6   0   0.401   2.2430  -0.4375  -0.0116
 P63  C19   C  CR16  0  -0.448   3.2275   0.5512  -0.1182
 P63  C20   C  CR6   0   0.392   4.5743   0.2109  -0.0796
 P63  C21   C  CR16  0  -0.360   4.9369  -1.1319   0.0673
 P63  C22   C  CR16  0  -0.233   3.9548  -2.0967   0.1675
 P63  C23   C  CR16  0  -0.327   2.6040  -1.7753   0.1293
 P63  C25   C  CSP   0   0.002  -1.2843  -4.8927   0.4355
 P63  N26   N  NS    0  -0.260  -0.6649  -5.8645   0.5032
 P63  N27   N  NH1   0  -0.741   5.6171   1.1352  -0.1729
 P63  C28   C  C     0   0.517   5.5706   2.4759  -0.3874
 P63  O29   O  O     0  -0.473   4.5366   3.1045  -0.5336
 P63  C30   C  CH3   0  -0.781   6.9191   3.1481  -0.4274
 P63  H02   H  HCR5  0   0.303  -4.1826  -4.3346   0.4650
 P63  HN10  H  HNH1  0   0.440  -4.4856  -0.1378   0.0987
 P63  H12   H  HCR6  0   0.295  -1.8184   2.4579  -0.3167
 P63  H13   H  HCR6  0   0.263  -2.4007   4.8252  -0.4799
 P63  H14   H  HCR6  0   0.260  -4.7583   5.5665  -0.3464
 P63  H15   H  HCR6  0   0.264  -6.5492   3.8685  -0.0470
 P63  H16   H  HCR6  0   0.278  -5.9801   1.4918   0.1176
 P63  HN17  H  HNH1  0   0.424   0.8355   1.0359  -0.1429
 P63  H19   H  HCR6  0   0.296   2.9276   1.5816  -0.2297
 P63  H21   H  HCR6  0   0.270   5.9828  -1.4125   0.1025
 P63  H22   H  HCR6  0   0.263   4.2422  -3.1339   0.2799
 P63  H23   H  HCR6  0   0.291   1.8605  -2.5493   0.2079
 P63  HN27  H  HNH1  0   0.417   6.5374   0.7358  -0.0747
 P63  H301  H  HCH3  0   0.255   7.7601   2.4618  -0.3556
 P63  H302  H  HCH3  0   0.272   7.0100   3.7124  -1.3550
 P63  H303  H  HCH3  0   0.274   6.9863   3.8611   0.3947

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
 P63  N01  C02   aromatic  1.307  0.020  1.307
 P63  N01  N05   aromatic  1.349  0.020  1.349
 P63  C02  C03   aromatic  1.415  0.020  1.415
 P63  C02  H02   single    0.930  0.020  1.080
 P63  C03  C25   single    1.403  0.020  1.403
 P63  C03  C04   aromatic  1.394  0.020  1.394
 P63  C04  N06   aromatic  1.327  0.020  1.327
 P63  C04  N05   aromatic  1.365  0.020  1.365
 P63  N05  C09   aromatic  1.368  0.020  1.368
 P63  N06  C07   aromatic  1.320  0.020  1.320
 P63  C07  N17   single    1.348  0.020  1.348
 P63  C07  N08   aromatic  1.355  0.020  1.355
 P63  N08  C09   aromatic  1.301  0.020  1.301
 P63  C09  N10   single    1.332  0.020  1.332
 P63  N10  C11   single    1.403  0.020  1.403
 P63  N10  HN10  single    0.860  0.020  1.020
 P63  C11  C16   aromatic  1.396  0.020  1.396
 P63  C11  C12   aromatic  1.393  0.020  1.393
 P63  C12  C13   aromatic  1.389  0.020  1.389
 P63  C12  H12   single    0.930  0.020  1.080
 P63  C13  C14   aromatic  1.386  0.020  1.386
 P63  C13  H13   single    0.930  0.020  1.080
 P63  C14  C15   aromatic  1.389  0.020  1.389
 P63  C14  H14   single    0.930  0.020  1.080
 P63  C15  C16   aromatic  1.384  0.020  1.384
 P63  C15  H15   single    0.930  0.020  1.080
 P63  C16  H16   single    0.930  0.020  1.080
 P63  N17  C18   single    1.396  0.020  1.396
 P63  N17  HN17  single    0.860  0.020  1.020
 P63  C18  C19   aromatic  1.399  0.020  1.399
 P63  C18  C23   aromatic  1.393  0.020  1.393
 P63  C19  C20   aromatic  1.390  0.020  1.390
 P63  C19  H19   single    0.930  0.020  1.080
 P63  C20  N27   single    1.397  0.020  1.397
 P63  C20  C21   aromatic  1.399  0.020  1.399
 P63  C21  C22   aromatic  1.380  0.020  1.380
 P63  C21  H21   single    0.930  0.020  1.080
 P63  C22  C23   aromatic  1.389  0.020  1.389
 P63  C22  H22   single    0.930  0.020  1.080
 P63  C23  H23   single    0.930  0.020  1.080
 P63  C25  N26   triple    1.154  0.020  1.154
 P63  N27  C28   single    1.359  0.020  1.359
 P63  N27  HN27  single    0.860  0.020  1.020
 P63  C28  O29   double    1.219  0.020  1.219
 P63  C28  C30   single    1.507  0.020  1.507
 P63  C30  H301  single    0.970  0.020  1.090
 P63  C30  H302  single    0.970  0.020  1.090
 P63  C30  H303  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
 P63  N05   N01  C02   104.28  3.000
 P63  H02   C02  C03   127.02  3.000
 P63  H02   C02  N01   120.57  3.000
 P63  C03   C02  N01   112.41  3.000
 P63  C25   C03  C04   126.38  3.000
 P63  C04   C03  C02   104.91  3.000
 P63  C25   C03  C02   128.70  3.000
 P63  N06   C04  N05   122.18  3.000
 P63  N05   C04  C03   104.36  3.000
 P63  N06   C04  C03   133.46  3.000
 P63  C09   N05  C04   119.94  3.000
 P63  C09   N05  N01   126.03  3.000
 P63  C04   N05  N01   114.03  3.000
 P63  C07   N06  C04   114.56  3.000
 P63  N17   C07  N08   112.96  3.000
 P63  N08   C07  N06   126.19  3.000
 P63  N17   C07  N06   120.85  3.000
 P63  C09   N08  C07   118.46  3.000
 P63  N10   C09  N08   125.52  3.000
 P63  N10   C09  N05   115.81  3.000
 P63  N08   C09  N05   118.67  3.000
 P63  HN10  N10  C11   115.30  3.000
 P63  HN10  N10  C09   114.51  3.000
 P63  C11   N10  C09   130.18  3.000
 P63  C16   C11  C12   119.58  3.000
 P63  C12   C11  N10   124.63  3.000
 P63  C16   C11  N10   115.79  3.000
 P63  H12   C12  C13   119.75  3.000
 P63  H12   C12  C11   120.99  3.000
 P63  C13   C12  C11   119.26  3.000
 P63  H13   C13  C14   119.99  3.000
 P63  H13   C13  C12   118.68  3.000
 P63  C14   C13  C12   121.34  3.000
 P63  H14   C14  C15   120.48  3.000
 P63  H14   C14  C13   120.42  3.000
 P63  C15   C14  C13   119.10  3.000
 P63  H15   C15  C16   119.26  3.000
 P63  H15   C15  C14   120.43  3.000
 P63  C16   C15  C14   120.31  3.000
 P63  H16   C16  C15   119.70  3.000
 P63  H16   C16  C11   119.89  3.000
 P63  C15   C16  C11   120.42  3.000
 P63  HN17  N17  C18   115.20  3.000
 P63  HN17  N17  C07   113.22  3.000
 P63  C18   N17  C07   131.57  3.000
 P63  C23   C18  C19   120.26  3.000
 P63  C23   C18  N17   124.87  3.000
 P63  C19   C18  N17   114.87  3.000
 P63  H19   C19  C20   120.41  3.000
 P63  H19   C19  C18   119.15  3.000
 P63  C20   C19  C18   120.44  3.000
 P63  N27   C20  C21   116.66  3.000
 P63  C21   C20  C19   119.30  3.000
 P63  N27   C20  C19   124.04  3.000
 P63  H21   C21  C22   120.23  3.000
 P63  H21   C21  C20   120.16  3.000
 P63  C22   C21  C20   119.61  3.000
 P63  H22   C22  C23   118.87  3.000
 P63  H22   C22  C21   119.24  3.000
 P63  C23   C22  C21   121.88  3.000
 P63  H23   C23  C22   120.23  3.000
 P63  H23   C23  C18   121.27  3.000
 P63  C22   C23  C18   118.50  3.000
 P63  N26   C25  C03   180.00  3.000
 P63  HN27  N27  C28   115.96  3.000
 P63  HN27  N27  C20   114.39  3.000
 P63  C28   N27  C20   129.65  3.000
 P63  C30   C28  O29   121.72  3.000
 P63  C30   C28  N27   114.44  3.000
 P63  O29   C28  N27   123.84  3.000
 P63  H303  C30  H302  107.35  3.000
 P63  H303  C30  H301  108.37  3.000
 P63  H302  C30  H301  108.57  3.000
 P63  H303  C30  C28   109.07  3.000
 P63  H302  C30  C28   109.17  3.000
 P63  H301  C30  C28   114.11  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
 P63  CONST_01  C04   C03  C02  N01     0.00   0.0  0
 P63  CONST_02  C03   C04  N05  N01     0.00   0.0  0
 P63  CONST_03  N06   C04  N05  N01   180.00   0.0  0
 P63  CONST_04  N08   C09  N05  N01   180.00   0.0  0
 P63  CONST_05  C04   N05  N01  C02     0.00   0.0  0
 P63  CONST_06  C09   N05  N01  C02   180.00   0.0  0
 P63  CONST_07  N06   C04  C03  C02   180.00   0.0  0
 P63  CONST_08  N05   C04  C03  C02     0.00   0.0  0
 P63  CONST_09  N05   N01  C02  C03     0.00   0.0  0
 P63  CONST_10  C07   N06  C04  C03   180.00   0.0  0
 P63  CONST_11  C09   N05  C04  C03   180.00   0.0  0
 P63  CONST_12  N08   C07  N06  C04     0.00   0.0  0
 P63  CONST_13  N08   C09  N05  C04     0.00   0.0  0
 P63  CONST_14  C07   N06  C04  N05     0.00   0.0  0
 P63  CONST_15  C07   N08  C09  N05     0.00   0.0  0
 P63  CONST_16  C09   N05  C04  N06     0.00   0.0  0
 P63  CONST_17  C09   N08  C07  N06     0.00   0.0  0
 P63  CONST_18  C14   C15  C16  C11     0.00   0.0  0
 P63  CONST_19  C14   C13  C12  C11     0.00   0.0  0
 P63  CONST_20  C15   C16  C11  C12     0.00   0.0  0
 P63  CONST_21  C15   C14  C13  C12     0.00   0.0  0
 P63  CONST_22  C16   C11  C12  C13     0.00   0.0  0
 P63  CONST_23  C16   C15  C14  C13     0.00   0.0  0
 P63  CONST_24  C21   C20  C19  C18     0.00   0.0  0
 P63  CONST_25  C21   C22  C23  C18     0.00   0.0  0
 P63  CONST_26  C22   C23  C18  C19     0.00   0.0  0
 P63  CONST_27  C22   C21  C20  C19     0.00   0.0  0
 P63  CONST_28  C23   C18  C19  C20     0.00   0.0  0
 P63  CONST_29  C23   C22  C21  C20     0.00   0.0  0
 P63  CONST_30  C25   C03  C02  N01   180.00   0.0  0
 P63  CONST_31  N10   C09  N05  N01     0.00   0.0  0
 P63  CONST_32  N17   C07  N06  C04   180.00   0.0  0
 P63  CONST_33  N10   C09  N05  C04   180.00   0.0  0
 P63  CONST_34  C25   C03  C04  N05   180.00   0.0  0
 P63  CONST_35  C25   C03  C04  N06     0.00   0.0  0
 P63  CONST_36  N10   C09  N08  C07   180.00   0.0  0
 P63  CONST_37  N17   C07  N08  C09   180.00   0.0  0
 P63  CONST_38  C15   C16  C11  N10   180.00   0.0  0
 P63  CONST_39  C13   C12  C11  N10   180.00   0.0  0
 P63  CONST_40  C20   C19  C18  N17   180.00   0.0  0
 P63  CONST_41  C22   C23  C18  N17   180.00   0.0  0
 P63  CONST_42  N27   C20  C19  C18   180.00   0.0  0
 P63  CONST_43  N27   C20  C21  C22   180.00   0.0  0
 P63  CONST_44  H02   C02  C03  C04   180.00   0.0  0
 P63  CONST_45  H15   C15  C16  C11   180.00   0.0  0
 P63  CONST_46  H13   C13  C12  C11   180.00   0.0  0
 P63  CONST_47  H16   C16  C11  C12   180.00   0.0  0
 P63  CONST_48  H14   C14  C13  C12   180.00   0.0  0
 P63  CONST_49  H12   C12  C13  C14   180.00   0.0  0
 P63  CONST_50  H22   C22  C23  C18   180.00   0.0  0
 P63  CONST_51  H23   C23  C18  C19   180.00   0.0  0
 P63  CONST_52  H21   C21  C20  C19   180.00   0.0  0
 P63  CONST_53  H19   C19  C20  C21   180.00   0.0  0
 P63  CONST_54  C28   N27  C20  C19     0.00   0.0  0
 P63  CONST_55  C28   N27  C20  C21   180.00   0.0  0
 P63  CONST_56  HN27  N27  C20  C19   180.00   0.0  0
 P63  CONST_57  O29   C28  N27  C20     0.00   0.0  0
 P63  CONST_58  C30   C28  N27  C20   180.00   0.0  0
 P63  Var_01    C11   N10  C09  N05   179.15  30.0  2
 P63  Var_02    C18   N17  C07  N06    -1.52  30.0  2
 P63  Var_03    C19   C18  N17  C07  -179.49  30.0  2
 P63  Var_04    C16   C11  N10  C09  -176.34  30.0  2
 P63  Var_05    H301  C30  C28  N27     4.45  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
 P63  plan-1  N10   0.020
 P63  plan-1  C11   0.020
 P63  plan-1  C12   0.020
 P63  plan-1  C13   0.020
 P63  plan-1  C14   0.020
 P63  plan-1  C15   0.020
 P63  plan-1  C16   0.020
 P63  plan-1  H12   0.020
 P63  plan-1  H13   0.020
 P63  plan-1  H14   0.020
 P63  plan-1  H15   0.020
 P63  plan-1  H16   0.020
 P63  plan-2  N17   0.020
 P63  plan-2  C18   0.020
 P63  plan-2  C19   0.020
 P63  plan-2  C20   0.020
 P63  plan-2  C21   0.020
 P63  plan-2  C22   0.020
 P63  plan-2  C23   0.020
 P63  plan-2  N27   0.020
 P63  plan-2  H19   0.020
 P63  plan-2  H21   0.020
 P63  plan-2  H22   0.020
 P63  plan-2  H23   0.020
 P63  plan-3  N01   0.020
 P63  plan-3  C02   0.020
 P63  plan-3  C03   0.020
 P63  plan-3  C04   0.020
 P63  plan-3  N05   0.020
 P63  plan-3  N06   0.020
 P63  plan-3  C07   0.020
 P63  plan-3  N08   0.020
 P63  plan-3  C09   0.020
 P63  plan-3  N10   0.020
 P63  plan-3  N17   0.020
 P63  plan-3  C25   0.020
 P63  plan-3  N26   0.020
 P63  plan-3  H02   0.020
 P63  plan-4  C20   0.020
 P63  plan-4  N27   0.020
 P63  plan-4  C28   0.020
 P63  plan-4  O29   0.020
 P63  plan-4  C30   0.020
 P63  plan-4  HN27  0.020

