# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:59:45 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 2-[(4-chlorobenzyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1
#
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
 P45  P45  2-[(4-chlorobenzyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile  ligand  41  27  .  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_P45
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
 P45  N01   N   N     0  -0.300  -3.2152  -1.3778  -1.0026
 P45  C02   C   CR15  0   0.040  -2.9270  -2.6503  -1.0797
 P45  C03   C   CR5   0  -0.332  -1.6923  -2.9645  -0.4634
 P45  C04   C   CR56  0   0.681  -1.2125  -1.7472   0.0245
 P45  N05   N   N     0  -0.459  -2.1710  -0.8406  -0.3330
 P45  N06   N   N     0  -0.493  -0.1208  -1.3970   0.6848
 P45  C07   C   CR6   0   0.612  -0.0368  -0.1022   0.9636
 P45  N08   N   N     0  -0.526  -0.9496   0.8473   0.6374
 P45  C09   C   CR6   0   0.807  -2.0161   0.4791  -0.0087
 P45  N10   N   NH1   0  -0.786  -3.0021   1.2894  -0.3970
 P45  C11   C   CR6   0   0.364  -3.1539   2.6723  -0.2245
 P45  C12   C   CR16  0  -0.344  -4.3482   3.2184  -0.6992
 P45  C13   C   CR16  0  -0.245  -4.5941   4.5750  -0.5819
 P45  C14   C   CR16  0  -0.266  -3.6555   5.4102   0.0107
 P45  C15   C   CR16  0  -0.245  -2.4703   4.8647   0.4798
 P45  C16   C   CR16  0  -0.303  -2.2072   3.5052   0.3695
 P45  N17   N   NH1   0  -0.642   1.0283   0.3344   1.6364
 P45  C18   C   CH2   0  -0.393   2.1453  -0.5098   1.9994
 P45  C19   C   CR6   0   0.128   3.0397  -0.8376   0.8293
 P45  C20   C   CR16  0  -0.301   3.8651   0.1410   0.2827
 P45  C21   C   CR16  0  -0.201   4.6882  -0.1378  -0.7972
 P45  C22   C   CR6   0  -0.052   4.6807  -1.4163  -1.3348
 P45  C23   C   CR16  0  -0.202   3.8690  -2.4092  -0.8111
 P45  C24   C   CR16  0  -0.285   3.0499  -2.1092   0.2688
 P45  C25   C   CSP   0   0.003  -1.0560  -4.2098  -0.3541
 P45  N26   N   NS    0  -0.266  -0.5281  -5.2331  -0.2656
 P45  CL27  CL  CL    0  -0.132   5.7087  -1.7776  -2.6845
 P45  H02   H   HCR5  0   0.300  -3.5993  -3.3353  -1.5730
 P45  HN10  H   HNH1  0   0.438  -3.7627   0.8267  -0.8795
 P45  H12   H   HCR6  0   0.277  -5.0881   2.5770  -1.1637
 P45  H13   H   HCR6  0   0.264  -5.5255   4.9777  -0.9571
 P45  H14   H   HCR6  0   0.259  -3.8470   6.4706   0.1044
 P45  H15   H   HCR6  0   0.262  -1.7271   5.5012   0.9425
 P45  H16   H   HCR6  0   0.295  -1.2785   3.1077   0.7437
 P45  HN17  H   HNH1  0   0.411   1.0906   1.3248   1.8067
 P45  H181  H   HCH2  0   0.285   2.7081   0.0288   2.7611
 P45  H182  H   HCH2  0   0.271   1.7773  -1.4268   2.4601
 P45  H20   H   HCR6  0   0.264   3.8757   1.1392   0.7040
 P45  H21   H   HCR6  0   0.279   5.3297   0.6293  -1.2089
 P45  H23   H   HCR6  0   0.278   3.8699  -3.4033  -1.2372
 P45  H24   H   HCR6  0   0.260   2.4049  -2.8780   0.6734

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
 P45  N01  C02   aromatic  1.307  0.020  1.307
 P45  N01  N05   aromatic  1.352  0.020  1.352
 P45  C02  C03   aromatic  1.415  0.020  1.415
 P45  C02  H02   single    0.930  0.020  1.080
 P45  C03  C25   single    1.403  0.020  1.403
 P45  C03  C04   aromatic  1.397  0.020  1.397
 P45  C04  N06   aromatic  1.323  0.020  1.323
 P45  C04  N05   aromatic  1.367  0.020  1.367
 P45  N05  C09   aromatic  1.368  0.020  1.368
 P45  N06  C07   aromatic  1.327  0.020  1.327
 P45  C07  N17   single    1.333  0.020  1.333
 P45  C07  N08   aromatic  1.357  0.020  1.357
 P45  N08  C09   aromatic  1.300  0.020  1.300
 P45  C09  N10   single    1.334  0.020  1.334
 P45  N10  C11   single    1.402  0.020  1.402
 P45  N10  HN10  single    0.860  0.020  1.020
 P45  C11  C12   aromatic  1.396  0.020  1.396
 P45  C11  C16   aromatic  1.394  0.020  1.394
 P45  C12  C13   aromatic  1.384  0.020  1.384
 P45  C12  H12   single    0.930  0.020  1.080
 P45  C13  C14   aromatic  1.389  0.020  1.389
 P45  C13  H13   single    0.930  0.020  1.080
 P45  C14  C15   aromatic  1.386  0.020  1.386
 P45  C14  H14   single    0.930  0.020  1.080
 P45  C15  C16   aromatic  1.389  0.020  1.389
 P45  C15  H15   single    0.930  0.020  1.080
 P45  C16  H16   single    0.930  0.020  1.080
 P45  N17  C18   single    1.446  0.020  1.446
 P45  N17  HN17  single    0.860  0.020  1.020
 P45  C18  C19   single    1.509  0.020  1.509
 P45  C18  H181  single    0.970  0.020  1.090
 P45  C18  H182  single    0.970  0.020  1.090
 P45  C19  C24   aromatic  1.390  0.020  1.390
 P45  C19  C20   aromatic  1.392  0.020  1.392
 P45  C20  C21   aromatic  1.386  0.020  1.386
 P45  C20  H20   single    0.930  0.020  1.080
 P45  C21  C22   aromatic  1.387  0.020  1.387
 P45  C21  H21   single    0.930  0.020  1.080
 P45  C22  C23   aromatic  1.385  0.020  1.385
 P45  C22  CL27  single    1.735  0.020  1.735
 P45  C23  C24   aromatic  1.388  0.020  1.388
 P45  C23  H23   single    0.930  0.020  1.080
 P45  C24  H24   single    0.930  0.020  1.080
 P45  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
 P45  N05   N01  C02   104.23  3.000
 P45  H02   C02  C03   126.99  3.000
 P45  H02   C02  N01   120.51  3.000
 P45  C03   C02  N01   112.51  3.000
 P45  C25   C03  C04   126.22  3.000
 P45  C04   C03  C02   104.97  3.000
 P45  C25   C03  C02   128.81  3.000
 P45  N06   C04  N05   122.25  3.000
 P45  N05   C04  C03   104.23  3.000
 P45  N06   C04  C03   133.52  3.000
 P45  C09   N05  C04   119.90  3.000
 P45  C09   N05  N01   126.04  3.000
 P45  C04   N05  N01   114.06  3.000
 P45  C07   N06  C04   114.54  3.000
 P45  N17   C07  N08   115.44  3.000
 P45  N08   C07  N06   126.13  3.000
 P45  N17   C07  N06   118.43  3.000
 P45  C09   N08  C07   118.24  3.000
 P45  N10   C09  N08   125.37  3.000
 P45  N10   C09  N05   115.68  3.000
 P45  N08   C09  N05   118.95  3.000
 P45  HN10  N10  C11   115.34  3.000
 P45  HN10  N10  C09   114.60  3.000
 P45  C11   N10  C09   130.05  3.000
 P45  C16   C11  C12   119.48  3.000
 P45  C16   C11  N10   124.64  3.000
 P45  C12   C11  N10   115.89  3.000
 P45  H12   C12  C13   119.68  3.000
 P45  H12   C12  C11   119.88  3.000
 P45  C13   C12  C11   120.44  3.000
 P45  H13   C13  C14   120.39  3.000
 P45  H13   C13  C12   119.25  3.000
 P45  C14   C13  C12   120.36  3.000
 P45  H14   C14  C15   120.51  3.000
 P45  H14   C14  C13   120.45  3.000
 P45  C15   C14  C13   119.04  3.000
 P45  H15   C15  C16   118.65  3.000
 P45  H15   C15  C14   120.02  3.000
 P45  C16   C15  C14   121.33  3.000
 P45  H16   C16  C15   119.79  3.000
 P45  H16   C16  C11   120.87  3.000
 P45  C15   C16  C11   119.34  3.000
 P45  HN17  N17  C18   118.94  3.000
 P45  HN17  N17  C07   117.19  3.000
 P45  C18   N17  C07   123.53  3.000
 P45  H182  C18  H181  107.14  3.000
 P45  H182  C18  C19   110.19  3.000
 P45  H181  C18  C19   110.08  3.000
 P45  H182  C18  N17   109.65  3.000
 P45  H181  C18  N17   106.61  3.000
 P45  C19   C18  N17   112.95  3.000
 P45  C24   C19  C20   118.72  3.000
 P45  C20   C19  C18   120.21  3.000
 P45  C24   C19  C18   121.06  3.000
 P45  H20   C20  C21   118.85  3.000
 P45  H20   C20  C19   120.05  3.000
 P45  C21   C20  C19   121.10  3.000
 P45  H21   C21  C22   120.63  3.000
 P45  H21   C21  C20   120.41  3.000
 P45  C22   C21  C20   118.96  3.000
 P45  CL27  C22  C23   119.48  3.000
 P45  CL27  C22  C21   119.36  3.000
 P45  C23   C22  C21   121.16  3.000
 P45  H23   C23  C24   120.37  3.000
 P45  H23   C23  C22   120.62  3.000
 P45  C24   C23  C22   119.01  3.000
 P45  H24   C24  C23   119.28  3.000
 P45  H24   C24  C19   119.67  3.000
 P45  C23   C24  C19   121.05  3.000
 P45  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
 P45  CONST_01  C04   C03  C02  N01     0.00   0.0  0
 P45  CONST_02  C03   C04  N05  N01     0.00   0.0  0
 P45  CONST_03  N06   C04  N05  N01   180.00   0.0  0
 P45  CONST_04  N08   C09  N05  N01   180.00   0.0  0
 P45  CONST_05  C04   N05  N01  C02     0.00   0.0  0
 P45  CONST_06  C09   N05  N01  C02   180.00   0.0  0
 P45  CONST_07  N06   C04  C03  C02   180.00   0.0  0
 P45  CONST_08  N05   C04  C03  C02     0.00   0.0  0
 P45  CONST_09  N05   N01  C02  C03     0.00   0.0  0
 P45  CONST_10  C07   N06  C04  C03   180.00   0.0  0
 P45  CONST_11  C09   N05  C04  C03   180.00   0.0  0
 P45  CONST_12  N08   C07  N06  C04     0.00   0.0  0
 P45  CONST_13  N08   C09  N05  C04     0.00   0.0  0
 P45  CONST_14  C07   N06  C04  N05     0.00   0.0  0
 P45  CONST_15  C07   N08  C09  N05     0.00   0.0  0
 P45  CONST_16  C09   N05  C04  N06     0.00   0.0  0
 P45  CONST_17  C09   N08  C07  N06     0.00   0.0  0
 P45  CONST_18  C14   C13  C12  C11     0.00   0.0  0
 P45  CONST_19  C14   C15  C16  C11     0.00   0.0  0
 P45  CONST_20  C15   C16  C11  C12     0.00   0.0  0
 P45  CONST_21  C15   C14  C13  C12     0.00   0.0  0
 P45  CONST_22  C16   C11  C12  C13     0.00   0.0  0
 P45  CONST_23  C16   C15  C14  C13     0.00   0.0  0
 P45  CONST_24  C22   C23  C24  C19     0.00   0.0  0
 P45  CONST_25  C22   C21  C20  C19     0.00   0.0  0
 P45  CONST_26  C23   C24  C19  C20     0.00   0.0  0
 P45  CONST_27  C23   C22  C21  C20     0.00   0.0  0
 P45  CONST_28  C24   C19  C20  C21     0.00   0.0  0
 P45  CONST_29  C24   C23  C22  C21     0.00   0.0  0
 P45  CONST_30  C25   C03  C02  N01   180.00   0.0  0
 P45  CONST_31  N10   C09  N05  N01     0.00   0.0  0
 P45  CONST_32  N17   C07  N06  C04   180.00   0.0  0
 P45  CONST_33  N10   C09  N05  C04   180.00   0.0  0
 P45  CONST_34  C25   C03  C04  N05   180.00   0.0  0
 P45  CONST_35  C25   C03  C04  N06     0.00   0.0  0
 P45  CONST_36  N10   C09  N08  C07   180.00   0.0  0
 P45  CONST_37  N17   C07  N08  C09   180.00   0.0  0
 P45  CONST_38  C13   C12  C11  N10   180.00   0.0  0
 P45  CONST_39  C15   C16  C11  N10   180.00   0.0  0
 P45  CONST_40  C23   C24  C19  C18   180.00   0.0  0
 P45  CONST_41  C21   C20  C19  C18   180.00   0.0  0
 P45  CONST_42  CL27  C22  C21  C20   180.00   0.0  0
 P45  CONST_43  CL27  C22  C23  C24   180.00   0.0  0
 P45  CONST_44  H02   C02  C03  C04   180.00   0.0  0
 P45  CONST_45  H13   C13  C12  C11   180.00   0.0  0
 P45  CONST_46  H15   C15  C16  C11   180.00   0.0  0
 P45  CONST_47  H16   C16  C11  C12   180.00   0.0  0
 P45  CONST_48  H14   C14  C13  C12   180.00   0.0  0
 P45  CONST_49  H12   C12  C13  C14   180.00   0.0  0
 P45  CONST_50  H23   C23  C24  C19   180.00   0.0  0
 P45  CONST_51  H21   C21  C20  C19   180.00   0.0  0
 P45  CONST_52  H24   C24  C19  C20   180.00   0.0  0
 P45  CONST_53  H20   C20  C21  C22   180.00   0.0  0
 P45  CONST_54  C18   N17  C07  N06     0.00   0.0  0
 P45  CONST_55  C18   N17  C07  N08   180.00   0.0  0
 P45  CONST_56  HN17  N17  C07  N06   180.00   0.0  0
 P45  Var_01    C11   N10  C09  N05   179.85  30.0  2
 P45  Var_02    C12   C11  N10  C09  -177.00  30.0  2
 P45  Var_03    C19   C18  N17  C07    74.57  30.0  3
 P45  Var_04    C24   C19  C18  N17  -107.51  30.0  2

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
 P45  plan-1  N10   0.020
 P45  plan-1  C11   0.020
 P45  plan-1  C12   0.020
 P45  plan-1  C13   0.020
 P45  plan-1  C14   0.020
 P45  plan-1  C15   0.020
 P45  plan-1  C16   0.020
 P45  plan-1  H12   0.020
 P45  plan-1  H13   0.020
 P45  plan-1  H14   0.020
 P45  plan-1  H15   0.020
 P45  plan-1  H16   0.020
 P45  plan-2  C18   0.020
 P45  plan-2  C19   0.020
 P45  plan-2  C20   0.020
 P45  plan-2  C21   0.020
 P45  plan-2  C22   0.020
 P45  plan-2  C23   0.020
 P45  plan-2  C24   0.020
 P45  plan-2  CL27  0.020
 P45  plan-2  H20   0.020
 P45  plan-2  H21   0.020
 P45  plan-2  H23   0.020
 P45  plan-2  H24   0.020
 P45  plan-3  N01   0.020
 P45  plan-3  C02   0.020
 P45  plan-3  C03   0.020
 P45  plan-3  C04   0.020
 P45  plan-3  N05   0.020
 P45  plan-3  N06   0.020
 P45  plan-3  C07   0.020
 P45  plan-3  N08   0.020
 P45  plan-3  C09   0.020
 P45  plan-3  N10   0.020
 P45  plan-3  N17   0.020
 P45  plan-3  C25   0.020
 P45  plan-3  N26   0.020
 P45  plan-3  H02   0.020
 P45  plan-4  C07   0.020
 P45  plan-4  N17   0.020
 P45  plan-4  C18   0.020
 P45  plan-4  HN17  0.020

