# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:18:52 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1c2cc(NCc3ccncc3)n4nccc4n2
#
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
 SCF  SCF  5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine  ligand  38  24  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SCF
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
 SCF  C01   C  CR15  0  -0.583   1.3053   3.6009  -0.3465
 SCF  C02   C  CR56  0   0.570   1.3074   2.2172  -0.2306
 SCF  N03   N  N     0  -0.435  -0.0267   1.8626  -0.1887
 SCF  N04   N  N     0  -0.329  -0.8563   2.9078  -0.2681
 SCF  C05   C  CR15  0  -0.004  -0.0460   3.9521  -0.3629
 SCF  N06   N  N     0  -0.475   2.2875   1.3078  -0.1723
 SCF  C07   C  CR6   0   0.232   1.9150   0.0497  -0.0645
 SCF  C08   C  CR16  0  -0.488   0.5753  -0.3751  -0.0022
 SCF  C09   C  CR6   0   0.719  -0.4347   0.5692  -0.0700
 SCF  N10   N  NH1   0  -0.671  -1.7449   0.3421  -0.0232
 SCF  C11   C  CR6   0  -0.164   2.9804  -0.9760  -0.0341
 SCF  C12   C  CH2   0  -0.334  -2.3032  -0.9917   0.0747
 SCF  C13   C  CR6   0   0.144  -3.8018  -0.9014   0.1133
 SCF  C14   C  CR16  0  -0.354  -4.5536  -0.9503  -1.0529
 SCF  C15   C  CR16  0  -0.055  -5.9326  -0.8264  -0.9656
 SCF  N16   N  N     0  -0.404  -6.5808  -0.6598   0.1809
 SCF  C17   C  CR16  0  -0.055  -5.8590  -0.6124   1.2945
 SCF  C18   C  CR16  0  -0.351  -4.4770  -0.7266   1.3143
 SCF  C19   C  CR16  0  -0.268   2.8685  -2.1329  -0.8061
 SCF  C20   C  CR16  0  -0.257   3.8633  -3.0980  -0.8096
 SCF  C21   C  CR16  0  -0.241   4.9943  -2.9243  -0.0236
 SCF  C22   C  CR16  0  -0.406   5.1262  -1.7902   0.7644
 SCF  C23   C  CR6   0   0.524   4.1244  -0.8392   0.7442
 SCF  F24   F  F     0  -0.299   4.2598   0.2326   1.5355
 SCF  H01   H  HCR5  0   0.269   2.1624   4.2490  -0.4104
 SCF  H05   H  HCR5  0   0.274  -0.4663   4.9434  -0.4420
 SCF  H08   H  HCR6  0   0.296   0.3355  -1.4209   0.1145
 SCF  HN10  H  HNH1  0   0.420  -2.3622   1.1372  -0.0964
 SCF  H121  H  HCH2  0   0.273  -1.9853  -1.5956  -0.7795
 SCF  H122  H  HCH2  0   0.274  -1.9359  -1.4834   0.9794
 SCF  H14   H  HCR6  0   0.274  -4.0811  -1.0892  -2.0168
 SCF  H15   H  HCR6  0   0.269  -6.5376  -0.8658  -1.8644
 SCF  H17   H  HCR6  0   0.269  -6.4048  -0.4777   2.2216
 SCF  H18   H  HCR6  0   0.274  -3.9417  -0.6834   2.2543
 SCF  H19   H  HCR6  0   0.271   1.9920  -2.2653  -1.4279
 SCF  H20   H  HCR6  0   0.265   3.7565  -3.9797  -1.4267
 SCF  H21   H  HCR6  0   0.273   5.7764  -3.6713  -0.0173
 SCF  H22   H  HCR6  0   0.282   5.9939  -1.6437   1.3944

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
 SCF  C17  N16   aromatic  1.328  0.020  1.328
 SCF  C17  C18   aromatic  1.387  0.020  1.387
 SCF  N16  C15   aromatic  1.328  0.020  1.328
 SCF  C18  C13   aromatic  1.389  0.020  1.389
 SCF  C15  C14   aromatic  1.387  0.020  1.387
 SCF  C13  C14   aromatic  1.388  0.020  1.388
 SCF  C13  C12   single    1.502  0.020  1.502
 SCF  N10  C12   single    1.449  0.020  1.449
 SCF  N10  C09   single    1.331  0.020  1.331
 SCF  N04  C05   aromatic  1.325  0.020  1.325
 SCF  N04  N03   aromatic  1.337  0.020  1.337
 SCF  C05  C01   aromatic  1.396  0.020  1.396
 SCF  N03  C09   aromatic  1.361  0.020  1.361
 SCF  N03  C02   aromatic  1.381  0.020  1.381
 SCF  C09  C08   aromatic  1.384  0.020  1.384
 SCF  C01  C02   aromatic  1.389  0.020  1.389
 SCF  C08  C07   aromatic  1.407  0.020  1.407
 SCF  C02  N06   aromatic  1.338  0.020  1.338
 SCF  C07  N06   aromatic  1.317  0.020  1.317
 SCF  C07  C11   single    1.479  0.020  1.479
 SCF  C19  C11   aromatic  1.395  0.020  1.395
 SCF  C19  C20   aromatic  1.386  0.020  1.386
 SCF  C11  C23   aromatic  1.390  0.020  1.390
 SCF  C20  C21   aromatic  1.388  0.020  1.388
 SCF  C23  F24   single    1.339  0.020  1.339
 SCF  C23  C22   aromatic  1.381  0.020  1.381
 SCF  C21  C22   aromatic  1.387  0.020  1.387
 SCF  C01  H01   single    0.930  0.020  1.080
 SCF  C05  H05   single    0.930  0.020  1.080
 SCF  C08  H08   single    0.930  0.020  1.080
 SCF  N10  HN10  single    0.860  0.020  1.020
 SCF  C12  H121  single    0.970  0.020  1.090
 SCF  C12  H122  single    0.970  0.020  1.090
 SCF  C14  H14   single    0.930  0.020  1.080
 SCF  C15  H15   single    0.930  0.020  1.080
 SCF  C17  H17   single    0.930  0.020  1.080
 SCF  C18  H18   single    0.930  0.020  1.080
 SCF  C19  H19   single    0.930  0.020  1.080
 SCF  C20  H20   single    0.930  0.020  1.080
 SCF  C21  H21   single    0.930  0.020  1.080
 SCF  C22  H22   single    0.930  0.020  1.080

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
 SCF  H01   C01  C05   128.20  3.000
 SCF  H01   C01  C02   127.14  3.000
 SCF  C05   C01  C02   104.66  3.000
 SCF  N06   C02  N03   122.12  3.000
 SCF  N06   C02  C01   132.99  3.000
 SCF  N03   C02  C01   104.89  3.000
 SCF  C09   N03  N04   124.19  3.000
 SCF  C09   N03  C02   122.42  3.000
 SCF  N04   N03  C02   113.39  3.000
 SCF  C05   N04  N03   103.94  3.000
 SCF  H05   C05  N04   119.39  3.000
 SCF  H05   C05  C01   127.48  3.000
 SCF  N04   C05  C01   113.12  3.000
 SCF  C07   N06  C02   116.47  3.000
 SCF  C11   C07  C08   118.40  3.000
 SCF  C11   C07  N06   117.42  3.000
 SCF  C08   C07  N06   124.17  3.000
 SCF  H08   C08  C09   120.28  3.000
 SCF  H08   C08  C07   120.59  3.000
 SCF  C09   C08  C07   119.12  3.000
 SCF  N10   C09  C08   126.89  3.000
 SCF  C08   C09  N03   115.70  3.000
 SCF  N10   C09  N03   117.41  3.000
 SCF  HN10  N10  C12   119.63  3.000
 SCF  HN10  N10  C09   117.72  3.000
 SCF  C12   N10  C09   122.60  3.000
 SCF  C23   C11  C19   117.21  3.000
 SCF  C23   C11  C07   122.41  3.000
 SCF  C19   C11  C07   120.39  3.000
 SCF  H122  C12  H121  107.48  3.000
 SCF  H122  C12  C13   109.94  3.000
 SCF  H121  C12  C13   110.09  3.000
 SCF  H122  C12  N10   109.90  3.000
 SCF  H121  C12  N10   110.09  3.000
 SCF  C13   C12  N10   109.32  3.000
 SCF  C18   C13  C14   117.88  3.000
 SCF  C14   C13  C12   121.11  3.000
 SCF  C18   C13  C12   120.99  3.000
 SCF  H14   C14  C15   120.10  3.000
 SCF  H14   C14  C13   121.07  3.000
 SCF  C15   C14  C13   118.83  3.000
 SCF  H15   C15  N16   116.61  3.000
 SCF  H15   C15  C14   119.95  3.000
 SCF  N16   C15  C14   123.43  3.000
 SCF  C17   N16  C15   117.60  3.000
 SCF  H17   C17  C18   119.98  3.000
 SCF  H17   C17  N16   116.61  3.000
 SCF  C18   C17  N16   123.42  3.000
 SCF  H18   C18  C17   120.12  3.000
 SCF  H18   C18  C13   121.03  3.000
 SCF  C17   C18  C13   118.85  3.000
 SCF  H19   C19  C20   119.63  3.000
 SCF  H19   C19  C11   118.94  3.000
 SCF  C20   C19  C11   121.41  3.000
 SCF  H20   C20  C21   120.37  3.000
 SCF  H20   C20  C19   119.88  3.000
 SCF  C21   C20  C19   119.75  3.000
 SCF  H21   C21  C22   119.51  3.000
 SCF  H21   C21  C20   120.40  3.000
 SCF  C22   C21  C20   120.09  3.000
 SCF  H22   C22  C23   119.79  3.000
 SCF  H22   C22  C21   121.16  3.000
 SCF  C23   C22  C21   119.04  3.000
 SCF  F24   C23  C22   117.97  3.000
 SCF  C22   C23  C11   122.49  3.000
 SCF  F24   C23  C11   119.52  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
 SCF  CONST_01  N03   N04  C05  C01    0.00   0.0  0
 SCF  CONST_02  N04   N03  C02  C01    0.00   0.0  0
 SCF  CONST_03  C09   N03  C02  C01  180.00   0.0  0
 SCF  CONST_04  C07   N06  C02  C01  180.00   0.0  0
 SCF  CONST_05  C05   N04  N03  C02    0.00   0.0  0
 SCF  CONST_06  C08   C09  N03  C02    0.00   0.0  0
 SCF  CONST_07  N04   C05  C01  C02    0.00   0.0  0
 SCF  CONST_08  C08   C07  N06  C02    0.00   0.0  0
 SCF  CONST_09  C11   C07  N06  C02  180.00   0.0  0
 SCF  CONST_10  C07   C08  C09  N03    0.00   0.0  0
 SCF  CONST_11  C05   C01  C02  N03    0.00   0.0  0
 SCF  CONST_12  C07   N06  C02  N03    0.00   0.0  0
 SCF  CONST_13  C08   C09  N03  N04  180.00   0.0  0
 SCF  CONST_14  N06   C02  N03  N04  180.00   0.0  0
 SCF  CONST_15  C09   N03  N04  C05  180.00   0.0  0
 SCF  CONST_16  N06   C02  C01  C05  180.00   0.0  0
 SCF  CONST_17  C09   N03  C02  N06    0.00   0.0  0
 SCF  CONST_18  C09   C08  C07  N06    0.00   0.0  0
 SCF  CONST_21  C20   C19  C11  C07  180.00   0.0  0
 SCF  CONST_22  C22   C23  C11  C07  180.00   0.0  0
 SCF  CONST_25  C11   C07  C08  C09  180.00   0.0  0
 SCF  CONST_26  C21   C20  C19  C11    0.00   0.0  0
 SCF  CONST_27  C21   C22  C23  C11    0.00   0.0  0
 SCF  CONST_28  N16   C17  C18  C13    0.00   0.0  0
 SCF  CONST_29  N16   C15  C14  C13    0.00   0.0  0
 SCF  CONST_30  C17   N16  C15  C14    0.00   0.0  0
 SCF  CONST_31  C17   C18  C13  C14    0.00   0.0  0
 SCF  CONST_32  C18   C17  N16  C15    0.00   0.0  0
 SCF  CONST_33  C18   C13  C14  C15    0.00   0.0  0
 SCF  CONST_34  C22   C23  C11  C19    0.00   0.0  0
 SCF  CONST_35  C22   C21  C20  C19    0.00   0.0  0
 SCF  CONST_36  C23   C11  C19  C20    0.00   0.0  0
 SCF  CONST_37  C23   C22  C21  C20    0.00   0.0  0
 SCF  CONST_38  N10   C09  N03  C02  180.00   0.0  0
 SCF  CONST_39  N10   C09  N03  N04    0.00   0.0  0
 SCF  CONST_40  N10   C09  C08  C07  180.00   0.0  0
 SCF  CONST_41  F24   C23  C11  C07    0.00   0.0  0
 SCF  CONST_42  C17   C18  C13  C12  180.00   0.0  0
 SCF  CONST_43  C15   C14  C13  C12  180.00   0.0  0
 SCF  CONST_44  F24   C23  C11  C19  180.00   0.0  0
 SCF  CONST_45  F24   C23  C22  C21  180.00   0.0  0
 SCF  CONST_46  H05   C05  C01  C02  180.00   0.0  0
 SCF  CONST_47  H08   C08  C09  N03  180.00   0.0  0
 SCF  CONST_48  H01   C01  C02  N03  180.00   0.0  0
 SCF  CONST_49  H19   C19  C11  C07    0.00   0.0  0
 SCF  CONST_50  H20   C20  C19  C11  180.00   0.0  0
 SCF  CONST_51  H22   C22  C23  C11  180.00   0.0  0
 SCF  CONST_52  H17   C17  C18  C13  180.00   0.0  0
 SCF  CONST_53  H15   C15  C14  C13  180.00   0.0  0
 SCF  CONST_54  H18   C18  C13  C14  180.00   0.0  0
 SCF  CONST_55  H14   C14  C15  N16  180.00   0.0  0
 SCF  CONST_56  H21   C21  C20  C19  180.00   0.0  0
 SCF  CONST_57  C12   N10  C09  N03  180.00   0.0  0
 SCF  CONST_58  C12   N10  C09  C08    0.00   0.0  0
 SCF  CONST_59  HN10  N10  C09  N03    0.00   0.0  0
 SCF  Var_01    C13   C12  N10  C09  179.71  30.0  3
 SCF  Var_02    C18   C13  C12  N10  -87.13  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
 SCF  plan-1  C12   0.020
 SCF  plan-1  C13   0.020
 SCF  plan-1  C14   0.020
 SCF  plan-1  C15   0.020
 SCF  plan-1  N16   0.020
 SCF  plan-1  C17   0.020
 SCF  plan-1  C18   0.020
 SCF  plan-1  H14   0.020
 SCF  plan-1  H15   0.020
 SCF  plan-1  H17   0.020
 SCF  plan-1  H18   0.020
 SCF  plan-2  C07   0.020
 SCF  plan-2  C11   0.020
 SCF  plan-2  C19   0.020
 SCF  plan-2  C20   0.020
 SCF  plan-2  C21   0.020
 SCF  plan-2  C22   0.020
 SCF  plan-2  C23   0.020
 SCF  plan-2  F24   0.020
 SCF  plan-2  H19   0.020
 SCF  plan-2  H20   0.020
 SCF  plan-2  H21   0.020
 SCF  plan-2  H22   0.020
 SCF  plan-3  C01   0.020
 SCF  plan-3  C02   0.020
 SCF  plan-3  N03   0.020
 SCF  plan-3  N04   0.020
 SCF  plan-3  C05   0.020
 SCF  plan-3  N06   0.020
 SCF  plan-3  C07   0.020
 SCF  plan-3  C08   0.020
 SCF  plan-3  C09   0.020
 SCF  plan-3  N10   0.020
 SCF  plan-3  C11   0.020
 SCF  plan-3  H01   0.020
 SCF  plan-3  H05   0.020
 SCF  plan-3  H08   0.020
 SCF  plan-4  C09   0.020
 SCF  plan-4  N10   0.020
 SCF  plan-4  C12   0.020
 SCF  plan-4  HN10  0.020

