# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:49:37 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N
#
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
 4VT  4VT  5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile  ligand  29  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4VT
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
 4VT  O1   O  O     0  -0.431  -2.2208  -3.3237   0.4835
 4VT  C2   C  CR6   0   0.591  -1.6068  -2.2832   0.5390
 4VT  C3   C  CR16  0  -0.545  -0.2922  -2.0743   1.0829
 4VT  C4   C  CR6   0   0.451   0.3113  -0.8597   1.0969
 4VT  C5   C  CH2   0  -0.616   1.6765  -0.6216   1.6656
 4VT  C6   C  CR6   0   0.098   2.5933   0.0349   0.6633
 4VT  C7   C  CR16  0  -0.273   3.0821  -0.6961  -0.4177
 4VT  C8   C  CR16  0  -0.239   3.9052  -0.0957  -1.3579
 4VT  C9   C  CR16  0  -0.262   4.2464   1.2463  -1.2313
 4VT  C10  C  CR16  0  -0.238   3.7628   1.9807  -0.1587
 4VT  C11  C  CR16  0  -0.322   2.9395   1.3763   0.7847
 4VT  N12  N  NR16  0  -0.728  -0.3232   0.2269   0.5774
 4VT  C13  C  CR56  0   0.786  -1.5536   0.1119   0.0456
 4VT  C14  C  CR5   0  -0.296  -2.4290   1.0065  -0.5488
 4VT  C15  C  CR15  0   0.034  -3.5514   0.2076  -0.8822
 4VT  N16  N  N     0  -0.264  -3.3908  -1.0390  -0.5344
 4VT  N17  N  N     0  -0.455  -2.1689  -1.0930   0.0318
 4VT  C18  C  CSP   0  -0.002  -2.2281   2.3797  -0.7639
 4VT  N19  N  NS    0  -0.247  -2.0606   3.5077  -0.9405
 4VT  H1   H  HCR6  0   0.298   0.2206  -2.9311   1.4936
 4VT  H2   H  HCH2  0   0.308   1.5788   0.0075   2.5550
 4VT  H3   H  HCH2  0   0.303   2.0825  -1.5783   1.9931
 4VT  H4   H  HCR6  0   0.256   2.8183  -1.7420  -0.5226
 4VT  H5   H  HCR6  0   0.261   4.2834  -0.6752  -2.1900
 4VT  H6   H  HCR6  0   0.260   4.8882   1.7152  -1.9655
 4VT  H7   H  HCR6  0   0.261   4.0274   3.0244  -0.0506
 4VT  H8   H  HCR6  0   0.263   2.5689   1.9537   1.6240
 4VT  H9   H  HNR6  0   0.445   0.1327   1.1301   0.5767
 4VT  H10  H  HCR5  0   0.302  -4.4574   0.5376  -1.3669

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
 4VT  N19  C18  triple    1.154  0.020  1.154
 4VT  C18  C14  single    1.404  0.020  1.404
 4VT  C8   C7   aromatic  1.386  0.020  1.386
 4VT  C8   C9   aromatic  1.391  0.020  1.391
 4VT  C7   C6   aromatic  1.393  0.020  1.393
 4VT  C14  C15  aromatic  1.417  0.020  1.417
 4VT  C14  C13  aromatic  1.386  0.020  1.386
 4VT  C9   C10  aromatic  1.387  0.020  1.387
 4VT  N12  C13  single    1.345  0.020  1.345
 4VT  N12  C4   single    1.361  0.020  1.361
 4VT  C15  N16  aromatic  1.304  0.020  1.304
 4VT  C13  N17  aromatic  1.353  0.020  1.353
 4VT  C6   C5   single    1.509  0.020  1.509
 4VT  C6   C11  aromatic  1.391  0.020  1.391
 4VT  C5   C4   single    1.498  0.020  1.498
 4VT  C10  C11  aromatic  1.390  0.020  1.390
 4VT  C4   C3   double    1.356  0.020  1.356
 4VT  N16  N17  aromatic  1.348  0.020  1.348
 4VT  N17  C2   single    1.411  0.020  1.411
 4VT  C3   C2   single    1.438  0.020  1.438
 4VT  C2   O1   double    1.209  0.020  1.209
 4VT  C3   H1   single    0.930  0.020  1.080
 4VT  C5   H2   single    0.970  0.020  1.090
 4VT  C5   H3   single    0.970  0.020  1.090
 4VT  C7   H4   single    0.930  0.020  1.080
 4VT  C8   H5   single    0.930  0.020  1.080
 4VT  C9   H6   single    0.930  0.020  1.080
 4VT  C10  H7   single    0.930  0.020  1.080
 4VT  C11  H8   single    0.930  0.020  1.080
 4VT  N12  H9   single    0.860  0.020  1.020
 4VT  C15  H10  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
 4VT  N17  C2   C3   112.19  3.000
 4VT  C3   C2   O1   127.33  3.000
 4VT  N17  C2   O1   120.48  3.000
 4VT  H1   C3   C4   119.70  3.000
 4VT  H1   C3   C2   117.57  3.000
 4VT  C4   C3   C2   122.74  3.000
 4VT  N12  C4   C5   116.28  3.000
 4VT  C5   C4   C3   123.49  3.000
 4VT  N12  C4   C3   120.23  3.000
 4VT  H3   C5   H2   107.09  3.000
 4VT  H3   C5   C6   110.81  3.000
 4VT  H2   C5   C6   110.13  3.000
 4VT  H3   C5   C4   108.31  3.000
 4VT  H2   C5   C4   108.59  3.000
 4VT  C6   C5   C4   111.76  3.000
 4VT  C11  C6   C7   119.11  3.000
 4VT  C11  C6   C5   120.86  3.000
 4VT  C7   C6   C5   120.02  3.000
 4VT  H4   C7   C8   119.79  3.000
 4VT  H4   C7   C6   119.74  3.000
 4VT  C8   C7   C6   120.48  3.000
 4VT  H5   C8   C9   120.07  3.000
 4VT  H5   C8   C7   119.81  3.000
 4VT  C9   C8   C7   120.12  3.000
 4VT  H6   C9   C10  120.14  3.000
 4VT  H6   C9   C8   120.13  3.000
 4VT  C10  C9   C8   119.73  3.000
 4VT  H7   C10  C11  119.75  3.000
 4VT  H7   C10  C9   120.18  3.000
 4VT  C11  C10  C9   120.07  3.000
 4VT  H8   C11  C10  119.76  3.000
 4VT  H8   C11  C6   119.75  3.000
 4VT  C10  C11  C6   120.49  3.000
 4VT  H9   N12  C13  119.22  3.000
 4VT  H9   N12  C4   120.19  3.000
 4VT  C13  N12  C4   120.59  3.000
 4VT  N17  C13  C14  106.46  3.000
 4VT  N17  C13  N12  119.74  3.000
 4VT  C14  C13  N12  133.80  3.000
 4VT  C18  C14  C15  128.93  3.000
 4VT  C15  C14  C13  103.72  3.000
 4VT  C18  C14  C13  127.35  3.000
 4VT  H10  C15  N16  121.03  3.000
 4VT  H10  C15  C14  126.73  3.000
 4VT  N16  C15  C14  112.24  3.000
 4VT  N17  N16  C15  105.19  3.000
 4VT  N16  N17  C13  112.39  3.000
 4VT  N16  N17  C2   123.10  3.000
 4VT  C13  N17  C2   124.51  3.000
 4VT  N19  C18  C14  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
 4VT  CONST_01  C9   C8   C7   C6     0.00   0.0  0
 4VT  CONST_02  C9   C10  C11  C6     0.00   0.0  0
 4VT  CONST_03  C10  C9   C8   C7     0.00   0.0  0
 4VT  CONST_04  C10  C11  C6   C7     0.00   0.0  0
 4VT  CONST_05  C11  C6   C7   C8     0.00   0.0  0
 4VT  CONST_06  C11  C10  C9   C8     0.00   0.0  0
 4VT  CONST_07  N16  C15  C14  C13    0.00   0.0  0
 4VT  CONST_08  C15  N16  N17  C13    0.00   0.0  0
 4VT  CONST_09  N17  N16  C15  C14    0.00   0.0  0
 4VT  CONST_10  N16  N17  C13  C14    0.00   0.0  0
 4VT  CONST_11  N17  C13  C14  C15    0.00   0.0  0
 4VT  CONST_12  C8   C7   C6   C5   180.00   0.0  0
 4VT  CONST_13  C10  C11  C6   C5   180.00   0.0  0
 4VT  CONST_14  C18  C14  C13  N12    0.00   0.0  0
 4VT  CONST_15  C18  C14  C15  N16  180.00   0.0  0
 4VT  CONST_16  C18  C14  C13  N17  180.00   0.0  0
 4VT  CONST_17  H5   C8   C7   C6   180.00   0.0  0
 4VT  CONST_18  H7   C10  C11  C6   180.00   0.0  0
 4VT  CONST_19  H6   C9   C8   C7   180.00   0.0  0
 4VT  CONST_20  H8   C11  C6   C7   180.00   0.0  0
 4VT  CONST_21  H4   C7   C8   C9   180.00   0.0  0
 4VT  CONST_22  H10  C15  C14  C13  180.00   0.0  0
 4VT  Var_01    C6   C5   C4   C3   125.40  30.0  3
 4VT  Var_02    C7   C6   C5   C4   -72.36  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
 4VT  plan-1  C5   0.020
 4VT  plan-1  C6   0.020
 4VT  plan-1  C7   0.020
 4VT  plan-1  C8   0.020
 4VT  plan-1  C9   0.020
 4VT  plan-1  C10  0.020
 4VT  plan-1  C11  0.020
 4VT  plan-1  H4   0.020
 4VT  plan-1  H5   0.020
 4VT  plan-1  H6   0.020
 4VT  plan-1  H7   0.020
 4VT  plan-1  H8   0.020
 4VT  plan-2  O1   0.020
 4VT  plan-2  C2   0.020
 4VT  plan-2  C3   0.020
 4VT  plan-2  C4   0.020
 4VT  plan-2  C5   0.020
 4VT  plan-2  N12  0.020
 4VT  plan-2  C13  0.020
 4VT  plan-2  C14  0.020
 4VT  plan-2  C15  0.020
 4VT  plan-2  N16  0.020
 4VT  plan-2  N17  0.020
 4VT  plan-2  C18  0.020
 4VT  plan-2  N19  0.020
 4VT  plan-2  H1   0.020
 4VT  plan-2  H9   0.020
 4VT  plan-2  H10  0.020

