# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 11:03:19 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 5-[(1-azanyl-2-methyl-propan-2-yl)amino]-7-[(3,5-dimethoxyphenyl)amino]-[1,2,4]triazolo[3,4-f]pyrimidine-8-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Nc2nc(NC(C)(C)CN)n3cnnc3c2C(N)=O)cc(OC)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
 KZL  KZL  5-[(1-azanyl-2-methyl-propan-2-yl)amino]-7-[(3,5-dimethoxyphenyl)amino]-[1,2,4]triazolo[3,4-f]pyrimidine-8-carboxamide  ligand  53  29  .  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_KZL
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
 KZL  C1    C  CR6   0   0.426  -3.2199  -1.0928   0.5776
 KZL  C2    C  CR16  0  -0.551  -4.3789  -0.4514   0.1442
 KZL  C3    C  CR6   0   0.433  -4.2785   0.8612  -0.3168
 KZL  C4    C  CR16  0  -0.486  -3.0507   1.5101  -0.3548
 KZL  C5    C  CR6   0   0.404  -1.9004   0.8506   0.0801
 KZL  C6    C  CR16  0  -0.436  -1.9841  -0.4522   0.5587
 KZL  O7    O  O2    0  -0.472  -3.2067  -2.3533   1.0497
 KZL  C8    C  CH3   0  -0.439  -4.4234  -3.0676   1.1300
 KZL  O9    O  O2    0  -0.475  -5.3319   1.5750  -0.7551
 KZL  C10   C  CH3   0  -0.439  -6.6133   0.9777  -0.7523
 KZL  N11   N  NH1   0  -0.800  -0.7263   1.6016   0.0573
 KZL  C12   C  CR6   0   0.558   0.5663   1.2284  -0.0211
 KZL  N13   N  N     0  -0.536   0.8331  -0.0879  -0.1185
 KZL  C14   C  CR6   0   0.809   2.0558  -0.5229  -0.2297
 KZL  N15   N  N     0  -0.614   3.1042   0.3766  -0.2199
 KZL  C16   C  CR56  0   0.552   2.8923   1.7278  -0.1126
 KZL  C17   C  CR6   0  -0.370   1.5685   2.2210  -0.0128
 KZL  C18   C  C     0   0.552   1.2770   3.6553   0.0654
 KZL  O19   O  O     0  -0.537   0.1130   4.0869   0.1096
 KZL  N20   N  NH2   0  -0.841   2.3237   4.4909   0.0860
 KZL  N21   N  N     0  -0.423   4.0558   2.3389  -0.1331
 KZL  N22   N  N     0  -0.277   5.0229   1.3934  -0.2574
 KZL  C23   C  CR15  0   0.049   4.4670   0.2316  -0.3114
 KZL  N24   N  NH1   0  -0.687   2.3697  -1.7975  -0.3744
 KZL  C25   C  CT    0   0.082   1.4724  -2.9536  -0.3461
 KZL  C26   C  CH2   0  -0.287   2.3763  -4.1286  -0.7783
 KZL  C27   C  CH3   0  -0.657   0.9473  -3.1843   1.0713
 KZL  C28   C  CH3   0  -0.662   0.3336  -2.8414  -1.3522
 KZL  N29   N  NH2   0  -0.815   3.6630  -4.0781  -0.1065
 KZL  H2    H  HCR6  0   0.299  -5.3323  -0.9579   0.1710
 KZL  H4    H  HCR6  0   0.266  -2.9951   2.5248  -0.7302
 KZL  H6    H  HCR6  0   0.292  -1.1127  -0.9731   0.9182
 KZL  H8    H  HCH3  0   0.228  -5.1468  -2.5763   1.7862
 KZL  H8A   H  HCH3  0   0.229  -4.8795  -3.2115   0.1471
 KZL  H8B   H  HCH3  0   0.261  -4.1809  -4.0417   1.5475
 KZL  H10   H  HCH3  0   0.229  -6.6534   0.0922  -1.3915
 KZL  H10A  H  HCH3  0   0.229  -6.9342   0.7004   0.2551
 KZL  H10B  H  HCH3  0   0.262  -7.3006   1.7234  -1.1440
 KZL  HN11  H  HNH1  0   0.433  -0.8284   2.6200   0.0496
 KZL  HN20  H  HNH2  0   0.418   3.2760   4.1522   0.0335
 KZL  HN2A  H  HNH2  0   0.398   2.1576   5.4830   0.1170
 KZL  H23   H  HCR5  0   0.317   4.9807  -0.7099  -0.4165
 KZL  HN24  H  HNH1  0   0.415   3.3367  -2.1064  -0.2639
 KZL  H26   H  HCH2  0   0.230   1.8210  -5.0591  -0.6153
 KZL  H26A  H  HCH2  0   0.248   2.5582  -4.0471  -1.8521
 KZL  H27   H  HCH3  0   0.254   0.4049  -2.3158   1.4425
 KZL  H27A  H  HCH3  0   0.235   0.2690  -4.0384   1.0883
 KZL  H27B  H  HCH3  0   0.234   1.7592  -3.3839   1.7725
 KZL  H28   H  HCH3  0   0.234   0.7126  -2.5712  -2.3389
 KZL  H28A  H  HCH3  0   0.233  -0.1578  -3.8121  -1.4372
 KZL  H28B  H  HCH3  0   0.264  -0.4159  -2.1109  -1.0591
 KZL  HN29  H  HNH2  0   0.361   3.6122  -4.4863   0.8175
 KZL  HN2B  H  HNH2  0   0.372   4.3518  -4.6084  -0.6209

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
 KZL  C1   C2    aromatic  1.394  0.020  1.394
 KZL  C1   C6    aromatic  1.392  0.020  1.392
 KZL  C1   O7    single    1.346  0.020  1.346
 KZL  C2   C3    aromatic  1.395  0.020  1.395
 KZL  C3   C4    aromatic  1.389  0.020  1.389
 KZL  C3   O9    single    1.346  0.020  1.346
 KZL  C4   C5    aromatic  1.395  0.020  1.395
 KZL  C5   C6    aromatic  1.390  0.020  1.390
 KZL  C5   N11   single    1.394  0.020  1.394
 KZL  O7   C8    single    1.413  0.020  1.413
 KZL  O9   C10   single    1.414  0.020  1.414
 KZL  N11  C12   single    1.348  0.020  1.348
 KZL  C12  N13   aromatic  1.347  0.020  1.347
 KZL  C12  C17   aromatic  1.411  0.020  1.411
 KZL  N13  C14   aromatic  1.303  0.020  1.303
 KZL  C14  N15   aromatic  1.381  0.020  1.381
 KZL  C14  N24   single    1.321  0.020  1.321
 KZL  N15  C16   aromatic  1.372  0.020  1.372
 KZL  N15  C23   aromatic  1.374  0.020  1.374
 KZL  C16  C17   aromatic  1.416  0.020  1.416
 KZL  C16  N21   aromatic  1.314  0.020  1.314
 KZL  C17  C18   single    1.466  0.020  1.466
 KZL  C18  O19   double    1.242  0.020  1.242
 KZL  C18  N20   single    1.340  0.020  1.340
 KZL  N21  N22   aromatic  1.358  0.020  1.358
 KZL  N22  C23   aromatic  1.289  0.020  1.289
 KZL  N24  C25   single    1.464  0.020  1.464
 KZL  C25  C26   single    1.544  0.020  1.544
 KZL  C25  C27   single    1.529  0.020  1.529
 KZL  C25  C28   single    1.524  0.020  1.524
 KZL  C26  N29   single    1.452  0.020  1.452
 KZL  C2   H2    single    0.930  0.020  1.080
 KZL  C4   H4    single    0.930  0.020  1.080
 KZL  C6   H6    single    0.930  0.020  1.080
 KZL  C8   H8    single    0.970  0.020  1.090
 KZL  C8   H8A   single    0.970  0.020  1.090
 KZL  C8   H8B   single    0.970  0.020  1.090
 KZL  C10  H10   single    0.970  0.020  1.090
 KZL  C10  H10A  single    0.970  0.020  1.090
 KZL  C10  H10B  single    0.970  0.020  1.090
 KZL  N11  HN11  single    0.860  0.020  1.020
 KZL  N20  HN20  single    0.860  0.020  1.020
 KZL  N20  HN2A  single    0.860  0.020  1.020
 KZL  C23  H23   single    0.930  0.020  1.080
 KZL  N24  HN24  single    0.860  0.020  1.020
 KZL  C26  H26   single    0.970  0.020  1.090
 KZL  C26  H26A  single    0.970  0.020  1.090
 KZL  C27  H27   single    0.970  0.020  1.090
 KZL  C27  H27A  single    0.970  0.020  1.090
 KZL  C27  H27B  single    0.970  0.020  1.090
 KZL  C28  H28   single    0.970  0.020  1.090
 KZL  C28  H28A  single    0.970  0.020  1.090
 KZL  C28  H28B  single    0.970  0.020  1.090
 KZL  N29  HN29  single    0.890  0.020  1.040
 KZL  N29  HN2B  single    0.890  0.020  1.040

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
 KZL  O7    C1   C6    115.28  3.000
 KZL  O7    C1   C2    123.24  3.000
 KZL  C6    C1   C2    121.48  3.000
 KZL  H2    C2   C3    120.88  3.000
 KZL  H2    C2   C1    120.70  3.000
 KZL  C3    C2   C1    118.43  3.000
 KZL  O9    C3   C4    115.80  3.000
 KZL  O9    C3   C2    123.39  3.000
 KZL  C4    C3   C2    120.81  3.000
 KZL  H4    C4   C5    120.56  3.000
 KZL  H4    C4   C3    119.49  3.000
 KZL  C5    C4   C3    119.95  3.000
 KZL  N11   C5   C6    124.14  3.000
 KZL  N11   C5   C4    115.76  3.000
 KZL  C6    C5   C4    120.03  3.000
 KZL  H6    C6   C5    121.28  3.000
 KZL  H6    C6   C1    119.42  3.000
 KZL  C5    C6   C1    119.30  3.000
 KZL  C8    O7   C1    119.00  3.000
 KZL  H8B   C8   H8A   108.69  3.000
 KZL  H8B   C8   H8    108.65  3.000
 KZL  H8A   C8   H8    108.83  3.000
 KZL  H8B   C8   O7    106.42  3.000
 KZL  H8A   C8   O7    112.00  3.000
 KZL  H8    C8   O7    112.12  3.000
 KZL  C10   O9   C3    119.00  3.000
 KZL  H10B  C10  H10A  108.70  3.000
 KZL  H10B  C10  H10   108.78  3.000
 KZL  H10A  C10  H10   108.82  3.000
 KZL  H10B  C10  O9    106.41  3.000
 KZL  H10A  C10  O9    112.03  3.000
 KZL  H10   C10  O9    111.99  3.000
 KZL  HN11  N11  C12   111.76  3.000
 KZL  HN11  N11  C5    116.88  3.000
 KZL  C12   N11  C5    131.27  3.000
 KZL  C17   C12  N13   123.19  3.000
 KZL  C17   C12  N11   119.10  3.000
 KZL  N13   C12  N11   117.71  3.000
 KZL  C14   N13  C12   121.24  3.000
 KZL  N24   C14  N15   116.67  3.000
 KZL  N24   C14  N13   123.70  3.000
 KZL  N15   C14  N13   119.63  3.000
 KZL  C23   N15  C16   105.21  3.000
 KZL  C23   N15  C14   133.14  3.000
 KZL  C16   N15  C14   121.64  3.000
 KZL  N21   C16  C17   131.80  3.000
 KZL  N21   C16  N15   108.66  3.000
 KZL  C17   C16  N15   119.53  3.000
 KZL  C18   C17  C16   122.04  3.000
 KZL  C18   C17  C12   123.20  3.000
 KZL  C16   C17  C12   114.75  3.000
 KZL  N20   C18  O19   120.99  3.000
 KZL  N20   C18  C17   117.12  3.000
 KZL  O19   C18  C17   121.89  3.000
 KZL  HN2A  N20  HN20  119.13  3.000
 KZL  HN2A  N20  C18   119.10  3.000
 KZL  HN20  N20  C18   121.72  3.000
 KZL  N22   N21  C16   107.94  3.000
 KZL  C23   N22  N21   108.92  3.000
 KZL  H23   C23  N22   125.87  3.000
 KZL  H23   C23  N15   124.86  3.000
 KZL  N22   C23  N15   109.26  3.000
 KZL  HN24  N24  C25   109.85  3.000
 KZL  HN24  N24  C14   120.34  3.000
 KZL  C25   N24  C14   127.92  3.000
 KZL  C28   C25  C27   111.50  3.000
 KZL  C28   C25  C26   107.98  3.000
 KZL  C27   C25  C26   110.23  3.000
 KZL  C28   C25  N24   112.78  3.000
 KZL  C27   C25  N24   110.34  3.000
 KZL  C26   C25  N24   103.70  3.000
 KZL  H26A  C26  H26   107.10  3.000
 KZL  H26A  C26  N29   107.74  3.000
 KZL  H26   C26  N29   114.18  3.000
 KZL  H26A  C26  C25   108.41  3.000
 KZL  H26   C26  C25   107.93  3.000
 KZL  N29   C26  C25   111.26  3.000
 KZL  H27B  C27  H27A  108.02  3.000
 KZL  H27B  C27  H27   107.30  3.000
 KZL  H27A  C27  H27   108.02  3.000
 KZL  H27B  C27  C25   111.58  3.000
 KZL  H27A  C27  C25   110.25  3.000
 KZL  H27   C27  C25   111.51  3.000
 KZL  H28B  C28  H28A  107.96  3.000
 KZL  H28B  C28  H28   108.48  3.000
 KZL  H28A  C28  H28   107.84  3.000
 KZL  H28B  C28  C25   112.76  3.000
 KZL  H28A  C28  C25   108.81  3.000
 KZL  H28   C28  C25   110.84  3.000
 KZL  HN2B  N29  HN29  106.71  3.000
 KZL  HN2B  N29  C26   110.51  3.000
 KZL  HN29  N29  C26   111.35  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
 KZL  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 KZL  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 KZL  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 KZL  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 KZL  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 KZL  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 KZL  CONST_07  N15   C14  N13  C12     0.00   0.0  0
 KZL  CONST_08  N15   C16  C17  C12     0.00   0.0  0
 KZL  CONST_09  N21   C16  C17  C12   180.00   0.0  0
 KZL  CONST_10  C16   C17  C12  N13     0.00   0.0  0
 KZL  CONST_11  C16   N15  C14  N13     0.00   0.0  0
 KZL  CONST_12  C23   N15  C14  N13   180.00   0.0  0
 KZL  CONST_13  C17   C12  N13  C14     0.00   0.0  0
 KZL  CONST_14  C17   C16  N15  C14     0.00   0.0  0
 KZL  CONST_15  N21   C16  N15  C14   180.00   0.0  0
 KZL  CONST_16  N22   C23  N15  C14   180.00   0.0  0
 KZL  CONST_17  N22   N21  C16  N15     0.00   0.0  0
 KZL  CONST_18  N21   N22  C23  N15     0.00   0.0  0
 KZL  CONST_19  N22   C23  N15  C16     0.00   0.0  0
 KZL  CONST_20  C23   N22  N21  C16     0.00   0.0  0
 KZL  CONST_21  C23   N15  C16  C17   180.00   0.0  0
 KZL  CONST_22  N22   N21  C16  C17   180.00   0.0  0
 KZL  CONST_23  C23   N15  C16  N21     0.00   0.0  0
 KZL  CONST_24  O9    C3   C2   C1    180.00   0.0  0
 KZL  CONST_25  N11   C5   C6   C1    180.00   0.0  0
 KZL  CONST_26  O7    C1   C2   C3    180.00   0.0  0
 KZL  CONST_27  N11   C5   C4   C3    180.00   0.0  0
 KZL  CONST_28  O9    C3   C4   C5    180.00   0.0  0
 KZL  CONST_29  O7    C1   C6   C5    180.00   0.0  0
 KZL  CONST_30  C14   N13  C12  N11   180.00   0.0  0
 KZL  CONST_31  C16   C17  C12  N11   180.00   0.0  0
 KZL  CONST_32  N24   C14  N13  C12   180.00   0.0  0
 KZL  CONST_33  C18   C17  C12  N13   180.00   0.0  0
 KZL  CONST_34  C18   C17  C16  N15   180.00   0.0  0
 KZL  CONST_35  N24   C14  N15  C16   180.00   0.0  0
 KZL  CONST_36  N21   C16  C17  C18     0.00   0.0  0
 KZL  CONST_37  N24   C14  N15  C23     0.00   0.0  0
 KZL  CONST_38  H6    C6   C1   C2    180.00   0.0  0
 KZL  CONST_39  H4    C4   C3   C2    180.00   0.0  0
 KZL  CONST_40  H2    C2   C3   C4    180.00   0.0  0
 KZL  CONST_41  H23   C23  N15  C14     0.00   0.0  0
 KZL  CONST_42  C25   N24  C14  N13     0.00   0.0  0
 KZL  CONST_43  C25   N24  C14  N15   180.00   0.0  0
 KZL  CONST_44  HN24  N24  C14  N13   180.00   0.0  0
 KZL  CONST_45  HN20  N20  C18  C17     0.00   0.0  0
 KZL  CONST_46  HN2A  N20  C18  C17   180.00   0.0  0
 KZL  Var_01    C12   N11  C5   C4   -155.65  30.0  2
 KZL  Var_02    N13   C12  N11  C5      1.26  30.0  2
 KZL  Var_03    O19   C18  C17  C12    -1.10  30.0  2
 KZL  Var_04    C26   C25  N24  C14   171.83  30.0  3
 KZL  Var_05    H8    C8   O7   C1    -60.46  30.0  3
 KZL  Var_06    H10   C10  O9   C3    -61.09  30.0  3
 KZL  Var_07    N29   C26  C25  N24    44.35  30.0  3
 KZL  Var_08    H27   C27  C25  N24    59.30  30.0  3
 KZL  Var_09    H28   C28  C25  N24    49.13  30.0  3
 KZL  Var_10    HN29  N29  C26  C25    82.72  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
 KZL  plan-1  C1    0.020
 KZL  plan-1  C2    0.020
 KZL  plan-1  C3    0.020
 KZL  plan-1  C4    0.020
 KZL  plan-1  C5    0.020
 KZL  plan-1  C6    0.020
 KZL  plan-1  O7    0.020
 KZL  plan-1  O9    0.020
 KZL  plan-1  N11   0.020
 KZL  plan-1  H2    0.020
 KZL  plan-1  H4    0.020
 KZL  plan-1  H6    0.020
 KZL  plan-2  N11   0.020
 KZL  plan-2  C12   0.020
 KZL  plan-2  N13   0.020
 KZL  plan-2  C14   0.020
 KZL  plan-2  N15   0.020
 KZL  plan-2  C16   0.020
 KZL  plan-2  C17   0.020
 KZL  plan-2  C18   0.020
 KZL  plan-2  N21   0.020
 KZL  plan-2  N22   0.020
 KZL  plan-2  C23   0.020
 KZL  plan-2  N24   0.020
 KZL  plan-2  H23   0.020
 KZL  plan-3  C17   0.020
 KZL  plan-3  C18   0.020
 KZL  plan-3  O19   0.020
 KZL  plan-3  N20   0.020
 KZL  plan-3  HN20  0.020
 KZL  plan-3  HN2A  0.020
 KZL  plan-4  C14   0.020
 KZL  plan-4  N24   0.020
 KZL  plan-4  C25   0.020
 KZL  plan-4  HN24  0.020

