# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 02:30:41 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12
#
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
 P29  P29  4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile  ligand  41  26  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P29
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
 P29  N01   N  N     0  -0.293   0.1115  -3.4044  -0.1705
 P29  C02   C  CR15  0   0.036  -1.0313  -4.0378  -0.2042
 P29  C03   C  CR5   0  -0.332  -2.1393  -3.1568  -0.1754
 P29  C04   C  CR56  0   0.707  -1.5809  -1.8796  -0.1196
 P29  N05   N  N     0  -0.454  -0.2338  -2.1001  -0.1193
 P29  N06   N  N     0  -0.513  -2.0989  -0.6590  -0.0735
 P29  C07   C  CR6   0   0.590  -1.2057   0.3151  -0.0291
 P29  N08   N  N     0  -0.529   0.1381   0.1700  -0.0283
 P29  C09   C  CR6   0   0.805   0.6293  -1.0408  -0.0730
 P29  N10   N  NH1   0  -0.674   1.9244  -1.2912  -0.0745
 P29  C11   C  CH2   0  -0.238   2.9250  -0.2409  -0.0588
 P29  C12   C  CH2   0  -0.575   4.3166  -0.8626   0.0139
 P29  C13   C  CR5   0   0.299   5.3850   0.1707   0.0148
 P29  N14   N  NR15  0  -0.606   5.6640   0.9747   1.0861
 P29  C15   C  CR15  0   0.082   6.6629   1.8076   0.7308
 P29  N16   N  N     0  -0.442   7.0473   1.5969  -0.5013
 P29  C17   C  CR15  0  -0.263   6.2563   0.5794  -0.9568
 P29  N18   N  NH1   0  -0.767  -1.6021   1.6035   0.0205
 P29  C19   C  CR6   0   0.357  -2.8720   2.1826   0.0326
 P29  C20   C  CR16  0  -0.347  -2.9072   3.5789   0.1132
 P29  C21   C  CR16  0  -0.246  -4.1133   4.2562   0.1286
 P29  C22   C  CR16  0  -0.272  -5.3132   3.5584   0.0649
 P29  C23   C  CR16  0  -0.245  -5.2788   2.1748  -0.0153
 P29  C24   C  CR16  0  -0.306  -4.0762   1.4792  -0.0319
 P29  C25   C  CSP   0   0.000  -3.5074  -3.4671  -0.1981
 P29  N26   N  NS    0  -0.263  -4.6336  -3.7211  -0.2130
 P29  H02   H  HCR5  0   0.300  -1.0607  -5.1155  -0.2483
 P29  HN10  H  HNH1  0   0.429   2.2197  -2.2548  -0.1414
 P29  H111  H  HCH2  0   0.260   2.8382   0.3727  -0.9580
 P29  H112  H  HCH2  0   0.255   2.7528   0.4122   0.7987
 P29  H121  H  HCH2  0   0.272   4.3901  -1.4920   0.9054
 P29  H122  H  HCH2  0   0.276   4.4691  -1.5147  -0.8482
 P29  HN14  H  HNR5  0   0.418   5.2189   0.9439   1.9902
 P29  H15   H  HCR5  0   0.276   7.0696   2.5416   1.4092
 P29  H17   H  HCR5  0   0.253   6.3480   0.1866  -1.9585
 P29  HN18  H  HNH1  0   0.417  -0.8326   2.2559   0.0561
 P29  H20   H  HCR6  0   0.271  -1.9798   4.1375   0.1651
 P29  H21   H  HCR6  0   0.260  -4.1119   5.3365   0.1905
 P29  H22   H  HCR6  0   0.255  -6.2572   4.0866   0.0773
 P29  H23   H  HCR6  0   0.258  -6.2025   1.6126  -0.0679
 P29  H24   H  HCR6  0   0.290  -4.0810   0.4038  -0.0936

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
 P29  N01  C02   aromatic  1.307  0.020  1.307
 P29  N01  N05   aromatic  1.350  0.020  1.350
 P29  C02  C03   aromatic  1.416  0.020  1.416
 P29  C02  H02   single    0.930  0.020  1.080
 P29  C03  C25   single    1.403  0.020  1.403
 P29  C03  C04   aromatic  1.395  0.020  1.395
 P29  C04  N06   aromatic  1.327  0.020  1.327
 P29  C04  N05   aromatic  1.365  0.020  1.365
 P29  N05  C09   aromatic  1.367  0.020  1.367
 P29  N06  C07   aromatic  1.322  0.020  1.322
 P29  C07  N18   single    1.349  0.020  1.349
 P29  C07  N08   aromatic  1.352  0.020  1.352
 P29  N08  C09   aromatic  1.307  0.020  1.307
 P29  C09  N10   single    1.319  0.020  1.319
 P29  N10  C11   single    1.451  0.020  1.451
 P29  N10  HN10  single    0.860  0.020  1.020
 P29  C11  C12   single    1.526  0.020  1.526
 P29  C11  H111  single    0.970  0.020  1.090
 P29  C11  H112  single    0.970  0.020  1.090
 P29  C12  C13   single    1.486  0.020  1.486
 P29  C12  H121  single    0.970  0.020  1.090
 P29  C12  H122  single    0.970  0.020  1.090
 P29  C13  N14   aromatic  1.368  0.020  1.368
 P29  C13  C17   aromatic  1.368  0.020  1.368
 P29  N14  C15   aromatic  1.348  0.020  1.348
 P29  N14  HN14  single    0.860  0.020  1.020
 P29  C15  N16   aromatic  1.308  0.020  1.308
 P29  C15  H15   single    0.930  0.020  1.080
 P29  N16  C17   aromatic  1.367  0.020  1.367
 P29  C17  H17   single    0.930  0.020  1.080
 P29  N18  C19   single    1.396  0.020  1.396
 P29  N18  HN18  single    0.860  0.020  1.020
 P29  C19  C20   aromatic  1.399  0.020  1.399
 P29  C19  C24   aromatic  1.396  0.020  1.396
 P29  C20  C21   aromatic  1.383  0.020  1.383
 P29  C20  H20   single    0.930  0.020  1.080
 P29  C21  C22   aromatic  1.389  0.020  1.389
 P29  C21  H21   single    0.930  0.020  1.080
 P29  C22  C23   aromatic  1.386  0.020  1.386
 P29  C22  H22   single    0.930  0.020  1.080
 P29  C23  C24   aromatic  1.389  0.020  1.389
 P29  C23  H23   single    0.930  0.020  1.080
 P29  C24  H24   single    0.930  0.020  1.080
 P29  C25  N26   triple    1.155  0.020  1.155

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
 P29  N05   N01  C02   104.21  3.000
 P29  H02   C02  C03   126.94  3.000
 P29  H02   C02  N01   120.59  3.000
 P29  C03   C02  N01   112.47  3.000
 P29  C25   C03  C04   126.40  3.000
 P29  C04   C03  C02   104.91  3.000
 P29  C25   C03  C02   128.69  3.000
 P29  N06   C04  N05   122.27  3.000
 P29  N05   C04  C03   104.31  3.000
 P29  N06   C04  C03   133.42  3.000
 P29  C09   N05  C04   119.85  3.000
 P29  C09   N05  N01   126.04  3.000
 P29  C04   N05  N01   114.11  3.000
 P29  C07   N06  C04   114.53  3.000
 P29  N18   C07  N08   113.25  3.000
 P29  N08   C07  N06   126.34  3.000
 P29  N18   C07  N06   120.42  3.000
 P29  C09   N08  C07   118.22  3.000
 P29  N10   C09  N08   123.00  3.000
 P29  N10   C09  N05   118.21  3.000
 P29  N08   C09  N05   118.79  3.000
 P29  HN10  N10  C11   119.32  3.000
 P29  HN10  N10  C09   117.92  3.000
 P29  C11   N10  C09   122.67  3.000
 P29  H112  C11  H111  107.34  3.000
 P29  H112  C11  C12   110.50  3.000
 P29  H111  C11  C12   109.91  3.000
 P29  H112  C11  N10   109.44  3.000
 P29  H111  C11  N10   110.06  3.000
 P29  C12   C11  N10   109.55  3.000
 P29  H122  C12  H121  106.89  3.000
 P29  H122  C12  C13   108.38  3.000
 P29  H121  C12  C13   110.56  3.000
 P29  H122  C12  C11   109.46  3.000
 P29  H121  C12  C11   109.54  3.000
 P29  C13   C12  C11   111.86  3.000
 P29  C17   C13  N14   104.52  3.000
 P29  C17   C13  C12   131.70  3.000
 P29  N14   C13  C12   123.75  3.000
 P29  HN14  N14  C15   125.61  3.000
 P29  HN14  N14  C13   126.46  3.000
 P29  C15   N14  C13   107.93  3.000
 P29  H15   C15  N16   126.24  3.000
 P29  H15   C15  N14   122.26  3.000
 P29  N16   C15  N14   111.50  3.000
 P29  C17   N16  C15   105.29  3.000
 P29  H17   C17  N16   122.06  3.000
 P29  H17   C17  C13   127.19  3.000
 P29  N16   C17  C13   110.76  3.000
 P29  HN18  N18  C19   115.16  3.000
 P29  HN18  N18  C07   113.24  3.000
 P29  C19   N18  C07   131.60  3.000
 P29  C24   C19  C20   118.93  3.000
 P29  C24   C19  N18   125.13  3.000
 P29  C20   C19  N18   115.94  3.000
 P29  H20   C20  C21   119.55  3.000
 P29  H20   C20  C19   119.71  3.000
 P29  C21   C20  C19   120.74  3.000
 P29  H21   C21  C22   120.33  3.000
 P29  H21   C21  C20   119.23  3.000
 P29  C22   C21  C20   120.43  3.000
 P29  H22   C22  C23   120.64  3.000
 P29  H22   C22  C21   120.52  3.000
 P29  C23   C22  C21   118.84  3.000
 P29  H23   C23  C24   118.55  3.000
 P29  H23   C23  C22   119.99  3.000
 P29  C24   C23  C22   121.46  3.000
 P29  H24   C24  C23   119.78  3.000
 P29  H24   C24  C19   120.63  3.000
 P29  C23   C24  C19   119.59  3.000
 P29  N26   C25  C03   180.00  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
 P29  CONST_01  C04   C03  C02  N01    0.00   0.0  0
 P29  CONST_02  C03   C04  N05  N01    0.00   0.0  0
 P29  CONST_03  N06   C04  N05  N01  180.00   0.0  0
 P29  CONST_04  N08   C09  N05  N01  180.00   0.0  0
 P29  CONST_05  C04   N05  N01  C02    0.00   0.0  0
 P29  CONST_06  C09   N05  N01  C02  180.00   0.0  0
 P29  CONST_07  N06   C04  C03  C02  180.00   0.0  0
 P29  CONST_08  N05   C04  C03  C02    0.00   0.0  0
 P29  CONST_09  N05   N01  C02  C03    0.00   0.0  0
 P29  CONST_10  C07   N06  C04  C03  180.00   0.0  0
 P29  CONST_11  C09   N05  C04  C03  180.00   0.0  0
 P29  CONST_12  N08   C07  N06  C04    0.00   0.0  0
 P29  CONST_13  N08   C09  N05  C04    0.00   0.0  0
 P29  CONST_14  C07   N06  C04  N05    0.00   0.0  0
 P29  CONST_15  C07   N08  C09  N05    0.00   0.0  0
 P29  CONST_16  C09   N05  C04  N06    0.00   0.0  0
 P29  CONST_17  C09   N08  C07  N06    0.00   0.0  0
 P29  CONST_18  N16   C15  N14  C13    0.00   0.0  0
 P29  CONST_19  C15   N16  C17  C13    0.00   0.0  0
 P29  CONST_20  N16   C17  C13  N14    0.00   0.0  0
 P29  CONST_21  C17   N16  C15  N14    0.00   0.0  0
 P29  CONST_22  C17   C13  N14  C15    0.00   0.0  0
 P29  CONST_23  C22   C21  C20  C19    0.00   0.0  0
 P29  CONST_24  C22   C23  C24  C19    0.00   0.0  0
 P29  CONST_25  C23   C24  C19  C20    0.00   0.0  0
 P29  CONST_26  C23   C22  C21  C20    0.00   0.0  0
 P29  CONST_27  C24   C19  C20  C21    0.00   0.0  0
 P29  CONST_28  C24   C23  C22  C21    0.00   0.0  0
 P29  CONST_29  C25   C03  C02  N01  180.00   0.0  0
 P29  CONST_30  N10   C09  N05  N01    0.00   0.0  0
 P29  CONST_31  N18   C07  N06  C04  180.00   0.0  0
 P29  CONST_32  N10   C09  N05  C04  180.00   0.0  0
 P29  CONST_33  C25   C03  C04  N05  180.00   0.0  0
 P29  CONST_34  C25   C03  C04  N06    0.00   0.0  0
 P29  CONST_35  N10   C09  N08  C07  180.00   0.0  0
 P29  CONST_36  N18   C07  N08  C09  180.00   0.0  0
 P29  CONST_37  C15   N14  C13  C12  180.00   0.0  0
 P29  CONST_38  N16   C17  C13  C12  180.00   0.0  0
 P29  CONST_39  C21   C20  C19  N18  180.00   0.0  0
 P29  CONST_40  C23   C24  C19  N18  180.00   0.0  0
 P29  CONST_41  H02   C02  C03  C04  180.00   0.0  0
 P29  CONST_42  H15   C15  N14  C13  180.00   0.0  0
 P29  CONST_43  H17   C17  C13  N14  180.00   0.0  0
 P29  CONST_44  HN14  N14  C15  N16  180.00   0.0  0
 P29  CONST_45  H21   C21  C20  C19  180.00   0.0  0
 P29  CONST_46  H23   C23  C24  C19  180.00   0.0  0
 P29  CONST_47  H24   C24  C19  C20  180.00   0.0  0
 P29  CONST_48  H22   C22  C21  C20  180.00   0.0  0
 P29  CONST_49  H20   C20  C21  C22  180.00   0.0  0
 P29  CONST_50  C11   N10  C09  N05  180.00   0.0  0
 P29  CONST_51  C11   N10  C09  N08    0.00   0.0  0
 P29  CONST_52  HN10  N10  C09  N05    0.00   0.0  0
 P29  Var_01    C19   N18  C07  N06   -0.21  30.0  2
 P29  Var_02    C20   C19  N18  C07  178.94  30.0  2
 P29  Var_03    N14   C13  C12  C11   73.20  30.0  2
 P29  Var_04    C12   C11  N10  C09  176.85  30.0  3
 P29  Var_05    C13   C12  C11  N10  179.25  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
 P29  plan-1  C12   0.020
 P29  plan-1  C13   0.020
 P29  plan-1  N14   0.020
 P29  plan-1  C15   0.020
 P29  plan-1  N16   0.020
 P29  plan-1  C17   0.020
 P29  plan-1  HN14  0.020
 P29  plan-1  H15   0.020
 P29  plan-1  H17   0.020
 P29  plan-2  N18   0.020
 P29  plan-2  C19   0.020
 P29  plan-2  C20   0.020
 P29  plan-2  C21   0.020
 P29  plan-2  C22   0.020
 P29  plan-2  C23   0.020
 P29  plan-2  C24   0.020
 P29  plan-2  H20   0.020
 P29  plan-2  H21   0.020
 P29  plan-2  H22   0.020
 P29  plan-2  H23   0.020
 P29  plan-2  H24   0.020
 P29  plan-3  N01   0.020
 P29  plan-3  C02   0.020
 P29  plan-3  C03   0.020
 P29  plan-3  C04   0.020
 P29  plan-3  N05   0.020
 P29  plan-3  N06   0.020
 P29  plan-3  C07   0.020
 P29  plan-3  N08   0.020
 P29  plan-3  C09   0.020
 P29  plan-3  N10   0.020
 P29  plan-3  N18   0.020
 P29  plan-3  C25   0.020
 P29  plan-3  N26   0.020
 P29  plan-3  H02   0.020
 P29  plan-4  C09   0.020
 P29  plan-4  N10   0.020
 P29  plan-4  C11   0.020
 P29  plan-4  HN10  0.020

