# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 04:57:23 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2
#
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
 P55  P55  2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile  ligand  46  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 PERFECT
;

data_comp_P55
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
 P55  N01   N  N     0  -0.300  -3.2680  -1.7376   0.3734
 P55  C02   C  CR15  0   0.038  -3.1160  -3.0352   0.3644
 P55  C03   C  CR5   0  -0.334  -1.7788  -3.4249   0.1110
 P55  C04   C  CR56  0   0.674  -1.0757  -2.2259  -0.0459
 P55  N05   N  N     0  -0.461  -2.0275  -1.2582   0.1246
 P55  N06   N  N     0  -0.516   0.1873  -1.9391  -0.2999
 P55  C07   C  CR6   0   0.645   0.4640  -0.6366  -0.3851
 P55  N08   N  N     0  -0.527  -0.4377   0.3624  -0.2252
 P55  C09   C  CR6   0   0.793  -1.6736   0.0560   0.0318
 P55  N10   N  NH1   0  -0.773  -2.6522   0.9447   0.2131
 P55  C11   C  CR6   0   0.351  -2.5632   2.3461   0.1484
 P55  C12   C  CR16  0  -0.323  -3.6931   3.0341  -0.2885
 P55  C13   C  CR16  0  -0.248  -3.6893   4.4189  -0.3378
 P55  C14   C  CR16  0  -0.262  -2.5578   5.1304   0.0381
 P55  C15   C  CR16  0  -0.252  -1.4368   4.4406   0.4782
 P55  C16   C  CR16  0  -0.281  -1.4314   3.0544   0.5445
 P55  N17   N  NT    0  -0.496   1.7206  -0.2703  -0.6561
 P55  C18   C  CH2   0  -0.320   2.1517   1.1092  -0.7824
 P55  C19   C  CH2   0  -0.281   3.2945   1.3863   0.1786
 P55  N20   N  NT    0  -0.422   4.3921   0.4665  -0.0474
 P55  C21   C  CH2   0  -0.285   3.9390  -0.8993   0.1316
 P55  C22   C  CH2   0  -0.317   2.8010  -1.2239  -0.8219
 P55  C23   C  CH2   0  -0.268   5.5400   0.7937   0.7822
 P55  C24   C  CH3   0  -0.679   6.8101   0.0728   0.3621
 P55  C25   C  CSP   0  -0.003  -1.2466  -4.7190   0.0236
 P55  N26   N  NS    0  -0.268  -0.8078  -5.7850  -0.0499
 P55  H02   H  HCR5  0   0.298  -3.9585  -3.6866   0.5393
 P55  HN10  H  HNH1  0   0.434  -3.5816   0.5570   0.3118
 P55  H12   H  HCR6  0   0.276  -4.5751   2.4838  -0.5937
 P55  H13   H  HCR6  0   0.264  -4.5745   4.9394  -0.6786
 P55  H14   H  HCR6  0   0.260  -2.5518   6.2112  -0.0062
 P55  H15   H  HCR6  0   0.263  -0.5522   4.9828   0.7862
 P55  H16   H  HCR6  0   0.274  -0.5573   2.5391   0.9107
 P55  H181  H  HCH2  0   0.245   2.4886   1.2787  -1.8100
 P55  H182  H  HCH2  0   0.280   1.3206   1.7796  -0.5883
 P55  H191  H  HCH2  0   0.247   3.6437   2.4079   0.0130
 P55  H192  H  HCH2  0   0.199   2.9148   1.3341   1.2140
 P55  H211  H  HCH2  0   0.250   4.7545  -1.5944  -0.0747
 P55  H212  H  HCH2  0   0.199   3.6087  -1.0857   1.1686
 P55  H221  H  HCH2  0   0.279   2.4353  -2.2298  -0.6410
 P55  H222  H  HCH2  0   0.245   3.1613  -1.1733  -1.8544
 P55  H231  H  HCH2  0   0.229   5.7046   1.8706   0.6971
 P55  H232  H  HCH2  0   0.192   5.3378   0.5962   1.8487
 P55  H241  H  HCH3  0   0.227   6.7615  -1.0015   0.5394
 P55  H242  H  HCH3  0   0.223   7.0132   0.2331  -0.6973
 P55  H243  H  HCH3  0   0.234   7.6581   0.4545   0.9308

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
 P55  N01  C02   aromatic  1.307  0.020  1.307
 P55  N01  N05   aromatic  1.353  0.020  1.353
 P55  C02  C03   aromatic  1.416  0.020  1.416
 P55  C02  H02   single    0.930  0.020  1.080
 P55  C03  C25   single    1.402  0.020  1.402
 P55  C03  C04   aromatic  1.399  0.020  1.399
 P55  C04  N06   aromatic  1.320  0.020  1.320
 P55  C04  N05   aromatic  1.368  0.020  1.368
 P55  N05  C09   aromatic  1.364  0.020  1.364
 P55  N06  C07   aromatic  1.334  0.020  1.334
 P55  C07  N17   single    1.337  0.020  1.337
 P55  C07  N08   aromatic  1.355  0.020  1.355
 P55  N08  C09   aromatic  1.299  0.020  1.299
 P55  C09  N10   single    1.334  0.020  1.334
 P55  N10  C11   single    1.406  0.020  1.406
 P55  N10  HN10  single    0.860  0.020  1.020
 P55  C11  C12   aromatic  1.393  0.020  1.393
 P55  C11  C16   aromatic  1.393  0.020  1.393
 P55  C12  C13   aromatic  1.386  0.020  1.386
 P55  C12  H12   single    0.930  0.020  1.080
 P55  C13  C14   aromatic  1.389  0.020  1.389
 P55  C13  H13   single    0.930  0.020  1.080
 P55  C14  C15   aromatic  1.388  0.020  1.388
 P55  C14  H14   single    0.930  0.020  1.080
 P55  C15  C16   aromatic  1.388  0.020  1.388
 P55  C15  H15   single    0.930  0.020  1.080
 P55  C16  H16   single    0.930  0.020  1.080
 P55  N17  C22   single    1.451  0.020  1.451
 P55  N17  C18   single    1.451  0.020  1.451
 P55  C18  C19   single    1.519  0.020  1.519
 P55  C18  H181  single    0.970  0.020  1.090
 P55  C18  H182  single    0.970  0.020  1.090
 P55  C19  N20   single    1.450  0.020  1.450
 P55  C19  H191  single    0.970  0.020  1.090
 P55  C19  H192  single    0.970  0.020  1.090
 P55  N20  C21   single    1.450  0.020  1.450
 P55  N20  C23   single    1.454  0.020  1.454
 P55  C21  C22   single    1.520  0.020  1.520
 P55  C21  H211  single    0.970  0.020  1.090
 P55  C21  H212  single    0.970  0.020  1.090
 P55  C22  H221  single    0.970  0.020  1.090
 P55  C22  H222  single    0.970  0.020  1.090
 P55  C23  C24   single    1.520  0.020  1.520
 P55  C23  H231  single    0.970  0.020  1.090
 P55  C23  H232  single    0.970  0.020  1.090
 P55  C24  H241  single    0.970  0.020  1.090
 P55  C24  H242  single    0.970  0.020  1.090
 P55  C24  H243  single    0.970  0.020  1.090
 P55  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
 P55  N05   N01  C02   104.12  3.000
 P55  H02   C02  C03   126.89  3.000
 P55  H02   C02  N01   120.50  3.000
 P55  C03   C02  N01   112.62  3.000
 P55  C25   C03  C04   126.40  3.000
 P55  C04   C03  C02   105.00  3.000
 P55  C25   C03  C02   128.60  3.000
 P55  N06   C04  N05   122.42  3.000
 P55  N05   C04  C03   104.04  3.000
 P55  N06   C04  C03   133.54  3.000
 P55  C09   N05  C04   119.50  3.000
 P55  C09   N05  N01   126.28  3.000
 P55  C04   N05  N01   114.22  3.000
 P55  C07   N06  C04   115.02  3.000
 P55  N17   C07  N08   116.58  3.000
 P55  N08   C07  N06   125.03  3.000
 P55  N17   C07  N06   118.39  3.000
 P55  C09   N08  C07   118.85  3.000
 P55  N10   C09  N08   124.58  3.000
 P55  N10   C09  N05   116.24  3.000
 P55  N08   C09  N05   119.18  3.000
 P55  HN10  N10  C11   116.40  3.000
 P55  HN10  N10  C09   115.57  3.000
 P55  C11   N10  C09   127.69  3.000
 P55  C16   C11  C12   119.81  3.000
 P55  C16   C11  N10   123.05  3.000
 P55  C12   C11  N10   117.09  3.000
 P55  H12   C12  C13   119.98  3.000
 P55  H12   C12  C11   119.85  3.000
 P55  C13   C12  C11   120.16  3.000
 P55  H13   C13  C14   120.36  3.000
 P55  H13   C13  C12   119.33  3.000
 P55  C14   C13  C12   120.31  3.000
 P55  H14   C14  C15   120.34  3.000
 P55  H14   C14  C13   120.36  3.000
 P55  C15   C14  C13   119.30  3.000
 P55  H15   C15  C16   118.92  3.000
 P55  H15   C15  C14   120.10  3.000
 P55  C16   C15  C14   120.98  3.000
 P55  H16   C16  C15   119.77  3.000
 P55  H16   C16  C11   120.81  3.000
 P55  C15   C16  C11   119.42  3.000
 P55  C22   N17  C18   113.19  3.000
 P55  C18   N17  C07   123.89  3.000
 P55  C22   N17  C07   122.90  3.000
 P55  H182  C18  H181  107.93  3.000
 P55  H182  C18  C19   110.51  3.000
 P55  H181  C18  C19   109.53  3.000
 P55  H182  C18  N17   110.13  3.000
 P55  H181  C18  N17   108.69  3.000
 P55  C19   C18  N17   110.00  3.000
 P55  H192  C19  H191  107.24  3.000
 P55  H192  C19  N20   112.12  3.000
 P55  H191  C19  N20   109.13  3.000
 P55  H192  C19  C18   109.03  3.000
 P55  H191  C19  C18   108.38  3.000
 P55  N20   C19  C18   110.81  3.000
 P55  C23   N20  C21   112.85  3.000
 P55  C23   N20  C19   111.47  3.000
 P55  C21   N20  C19   109.98  3.000
 P55  H212  C21  H211  107.07  3.000
 P55  H212  C21  C22   109.22  3.000
 P55  H211  C21  C22   107.76  3.000
 P55  H212  C21  N20   111.61  3.000
 P55  H211  C21  N20   110.06  3.000
 P55  C22   C21  N20   110.96  3.000
 P55  H222  C22  H221  108.12  3.000
 P55  H222  C22  C21   109.59  3.000
 P55  H221  C22  C21   110.22  3.000
 P55  H222  C22  N17   108.82  3.000
 P55  H221  C22  N17   109.83  3.000
 P55  C21   C22  N17   110.22  3.000
 P55  H232  C23  H231  106.22  3.000
 P55  H232  C23  C24   109.60  3.000
 P55  H231  C23  C24   108.66  3.000
 P55  H232  C23  N20   111.52  3.000
 P55  H231  C23  N20   107.24  3.000
 P55  C24   C23  N20   113.29  3.000
 P55  H243  C24  H242  108.09  3.000
 P55  H243  C24  H241  107.15  3.000
 P55  H242  C24  H241  108.14  3.000
 P55  H243  C24  C23   109.87  3.000
 P55  H242  C24  C23   110.76  3.000
 P55  H241  C24  C23   112.66  3.000
 P55  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
 P55  CONST_01  C04   C03  C02  N01     0.00   0.0  0
 P55  CONST_02  C03   C04  N05  N01     0.00   0.0  0
 P55  CONST_03  N06   C04  N05  N01   180.00   0.0  0
 P55  CONST_04  N08   C09  N05  N01   180.00   0.0  0
 P55  CONST_05  C04   N05  N01  C02     0.00   0.0  0
 P55  CONST_06  C09   N05  N01  C02   180.00   0.0  0
 P55  CONST_07  N06   C04  C03  C02   180.00   0.0  0
 P55  CONST_08  N05   C04  C03  C02     0.00   0.0  0
 P55  CONST_09  N05   N01  C02  C03     0.00   0.0  0
 P55  CONST_10  C07   N06  C04  C03   180.00   0.0  0
 P55  CONST_11  C09   N05  C04  C03   180.00   0.0  0
 P55  CONST_12  N08   C07  N06  C04     0.00   0.0  0
 P55  CONST_13  N08   C09  N05  C04     0.00   0.0  0
 P55  CONST_14  C07   N06  C04  N05     0.00   0.0  0
 P55  CONST_15  C07   N08  C09  N05     0.00   0.0  0
 P55  CONST_16  C09   N05  C04  N06     0.00   0.0  0
 P55  CONST_17  C09   N08  C07  N06     0.00   0.0  0
 P55  CONST_18  C14   C13  C12  C11     0.00   0.0  0
 P55  CONST_19  C14   C15  C16  C11     0.00   0.0  0
 P55  CONST_20  C15   C16  C11  C12     0.00   0.0  0
 P55  CONST_21  C15   C14  C13  C12     0.00   0.0  0
 P55  CONST_22  C16   C11  C12  C13     0.00   0.0  0
 P55  CONST_23  C16   C15  C14  C13     0.00   0.0  0
 P55  CONST_24  N17   C07  N06  C04   180.00   0.0  0
 P55  CONST_25  N17   C07  N08  C09   180.00   0.0  0
 P55  CONST_26  C25   C03  C02  N01   180.00   0.0  0
 P55  CONST_27  N10   C09  N05  N01     0.00   0.0  0
 P55  CONST_28  N10   C09  N05  C04   180.00   0.0  0
 P55  CONST_29  C25   C03  C04  N05   180.00   0.0  0
 P55  CONST_30  C25   C03  C04  N06     0.00   0.0  0
 P55  CONST_31  N10   C09  N08  C07   180.00   0.0  0
 P55  CONST_32  C13   C12  C11  N10   180.00   0.0  0
 P55  CONST_33  C15   C16  C11  N10   180.00   0.0  0
 P55  CONST_34  H02   C02  C03  C04   180.00   0.0  0
 P55  CONST_35  H13   C13  C12  C11   180.00   0.0  0
 P55  CONST_36  H15   C15  C16  C11   180.00   0.0  0
 P55  CONST_37  H16   C16  C11  C12   180.00   0.0  0
 P55  CONST_38  H14   C14  C13  C12   180.00   0.0  0
 P55  CONST_39  H12   C12  C13  C14   180.00   0.0  0
 P55  Var_01    C22   N17  C07  N06    -1.87  30.0  2
 P55  Var_02    C21   C22  N17  C07  -124.62  30.0  1
 P55  Var_03    C19   C18  N17  C07   124.20  30.0  1
 P55  Var_04    N20   C21  C22  N17   -55.53  30.0  1
 P55  Var_05    N20   C19  C18  N17    56.39  30.0  1
 P55  Var_06    C21   N20  C19  C18   -59.16  30.0  1
 P55  Var_07    C22   C21  N20  C19    58.71  30.0  1
 P55  Var_08    C11   N10  C09  N05  -178.82  30.0  2
 P55  Var_09    C12   C11  N10  C09   148.82  30.0  2
 P55  Var_10    C24   C23  N20  C19  -166.78  30.0  3
 P55  Var_11    H241  C24  C23  N20   -68.07  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
 P55  plan-1  N10  0.020
 P55  plan-1  C11  0.020
 P55  plan-1  C12  0.020
 P55  plan-1  C13  0.020
 P55  plan-1  C14  0.020
 P55  plan-1  C15  0.020
 P55  plan-1  C16  0.020
 P55  plan-1  H12  0.020
 P55  plan-1  H13  0.020
 P55  plan-1  H14  0.020
 P55  plan-1  H15  0.020
 P55  plan-1  H16  0.020
 P55  plan-2  N01  0.020
 P55  plan-2  C02  0.020
 P55  plan-2  C03  0.020
 P55  plan-2  C04  0.020
 P55  plan-2  N05  0.020
 P55  plan-2  N06  0.020
 P55  plan-2  C07  0.020
 P55  plan-2  N08  0.020
 P55  plan-2  C09  0.020
 P55  plan-2  N10  0.020
 P55  plan-2  N17  0.020
 P55  plan-2  C25  0.020
 P55  plan-2  N26  0.020
 P55  plan-2  H02  0.020

