# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 07:40:40 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3ccccc3
#
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
 50P  50P  7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile  ligand  35  21  .  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_50P
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
 50P  C4   C  CR6   0  -0.135  -0.3758  -1.2186   0.0396
 50P  C5   C  CR6   0   0.333  -0.5361   0.1355  -0.0180
 50P  C8   C  CR56  0   0.792   1.7905   0.5088  -0.0470
 50P  C9   C  CR5   0  -0.305   3.0477   1.0937  -0.0779
 50P  C10  C  CR15  0   0.033   3.9301  -0.0148  -0.0612
 50P  C13  C  CR6   0   0.589   0.9592  -1.7894   0.0181
 50P  C3   C  CH3   0  -0.650  -1.7251  -3.0572  -1.0633
 50P  C1   C  CH3   0  -0.648  -1.5252  -2.9686   1.4579
 50P  C2   C  CH1   0  -0.330  -1.5568  -2.1566   0.1610
 50P  N6   N  NR16  0  -0.724   0.5369   0.9825  -0.0514
 50P  N11  N  N     0  -0.264   3.2952  -1.1535  -0.0251
 50P  N12  N  N     0  -0.455   1.9865  -0.8264  -0.0169
 50P  O14  O  O     0  -0.419   1.2511  -2.9636   0.0330
 50P  C15  C  CSP   0  -0.005   3.3520   2.4636  -0.1187
 50P  N16  N  NS    0  -0.248   3.6006   3.5901  -0.1532
 50P  C17  C  CR6   0  -0.035  -1.8404   0.8325  -0.0364
 50P  C18  C  CR16  0  -0.274  -2.1777   1.6925   1.0059
 50P  C19  C  CR16  0  -0.242  -3.3897   2.3678   0.9825
 50P  C20  C  CR16  0  -0.248  -4.2617   2.1962  -0.0839
 50P  C21  C  CR16  0  -0.242  -3.9221   1.3462  -1.1289
 50P  C22  C  CR16  0  -0.255  -2.7149   0.6648  -1.1072
 50P  H1   H  HCR5  0   0.301   5.0085   0.0196  -0.0752
 50P  H2   H  HCH3  0   0.233  -0.9173  -3.7822  -1.1526
 50P  H3   H  HCH3  0   0.232  -2.6609  -3.6129  -0.9864
 50P  H4   H  HCH3  0   0.228  -1.7619  -2.4759  -1.9857
 50P  H5   H  HCH3  0   0.229  -1.4300  -2.3194   2.3292
 50P  H6   H  HCH3  0   0.231  -2.4585  -3.5248   1.5606
 50P  H8   H  HCH3  0   0.232  -0.7079  -3.6869   1.4747
 50P  H9   H  HCH1  0   0.254  -2.4488  -1.5307   0.2177
 50P  H7   H  HNR6  0   0.449   0.3843   1.9778  -0.1367
 50P  H10  H  HCR6  0   0.273  -1.5024   1.8215   1.8427
 50P  H11  H  HCR6  0   0.267  -3.6517   3.0266   1.7997
 50P  H12  H  HCR6  0   0.267  -5.2051   2.7257  -0.1023
 50P  H13  H  HCR6  0   0.268  -4.5977   1.2150  -1.9635
 50P  H14  H  HCR6  0   0.268  -2.4487   0.0074  -1.9252

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
 50P  N16  C15  triple    1.154  0.020  1.154
 50P  C15  C9   single    1.404  0.020  1.404
 50P  C10  C9   aromatic  1.417  0.020  1.417
 50P  C10  N11  aromatic  1.304  0.020  1.304
 50P  C9   C8   aromatic  1.387  0.020  1.387
 50P  N11  N12  aromatic  1.349  0.020  1.349
 50P  C8   N6   single    1.340  0.020  1.340
 50P  C8   N12  aromatic  1.350  0.020  1.350
 50P  N6   C5   single    1.367  0.020  1.367
 50P  N12  C13  single    1.408  0.020  1.408
 50P  C5   C17  single    1.479  0.020  1.479
 50P  C5   C4   double    1.365  0.020  1.365
 50P  C13  O14  double    1.210  0.020  1.210
 50P  C13  C4   single    1.452  0.020  1.452
 50P  C22  C17  aromatic  1.393  0.020  1.393
 50P  C22  C21  aromatic  1.386  0.020  1.386
 50P  C17  C18  aromatic  1.393  0.020  1.393
 50P  C21  C20  aromatic  1.389  0.020  1.389
 50P  C4   C2   single    1.513  0.020  1.513
 50P  C18  C19  aromatic  1.388  0.020  1.388
 50P  C20  C19  aromatic  1.388  0.020  1.388
 50P  C3   C2   single    1.529  0.020  1.529
 50P  C2   C1   single    1.530  0.020  1.530
 50P  C10  H1   single    0.930  0.020  1.080
 50P  C3   H2   single    0.970  0.020  1.090
 50P  C3   H3   single    0.970  0.020  1.090
 50P  C3   H4   single    0.970  0.020  1.090
 50P  C1   H5   single    0.970  0.020  1.090
 50P  C1   H6   single    0.970  0.020  1.090
 50P  C1   H8   single    0.970  0.020  1.090
 50P  C2   H9   single    0.970  0.020  1.090
 50P  N6   H7   single    0.860  0.020  1.020
 50P  C18  H10  single    0.930  0.020  1.080
 50P  C19  H11  single    0.930  0.020  1.080
 50P  C20  H12  single    0.930  0.020  1.080
 50P  C21  H13  single    0.930  0.020  1.080
 50P  C22  H14  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
 50P  C2   C4   C13  118.37  3.000
 50P  C2   C4   C5   121.79  3.000
 50P  C13  C4   C5   119.83  3.000
 50P  C17  C5   N6   113.57  3.000
 50P  C17  C5   C4   124.87  3.000
 50P  N6   C5   C4   121.56  3.000
 50P  N12  C8   N6   119.05  3.000
 50P  N12  C8   C9   106.62  3.000
 50P  N6   C8   C9   134.33  3.000
 50P  C15  C9   C10  128.96  3.000
 50P  C10  C9   C8   103.55  3.000
 50P  C15  C9   C8   127.49  3.000
 50P  H1   C10  N11  120.98  3.000
 50P  H1   C10  C9   126.67  3.000
 50P  N11  C10  C9   112.35  3.000
 50P  O14  C13  N12  119.20  3.000
 50P  O14  C13  C4   127.08  3.000
 50P  N12  C13  C4   113.72  3.000
 50P  H4   C3   H3   107.58  3.000
 50P  H4   C3   H2   108.08  3.000
 50P  H3   C3   H2   107.63  3.000
 50P  H4   C3   C2   111.52  3.000
 50P  H3   C3   C2   109.75  3.000
 50P  H2   C3   C2   112.09  3.000
 50P  H8   C1   H6   107.73  3.000
 50P  H8   C1   H5   108.36  3.000
 50P  H6   C1   H5   107.62  3.000
 50P  H8   C1   C2   112.26  3.000
 50P  H6   C1   C2   109.43  3.000
 50P  H5   C1   C2   111.28  3.000
 50P  H9   C2   C1   106.09  3.000
 50P  H9   C2   C3   106.82  3.000
 50P  C1   C2   C3   111.61  3.000
 50P  H9   C2   C4   106.66  3.000
 50P  C1   C2   C4   112.39  3.000
 50P  C3   C2   C4   112.76  3.000
 50P  H7   N6   C8   119.32  3.000
 50P  H7   N6   C5   119.59  3.000
 50P  C8   N6   C5   120.99  3.000
 50P  N12  N11  C10  105.12  3.000
 50P  N11  N12  C13  122.82  3.000
 50P  C13  N12  C8   124.82  3.000
 50P  N11  N12  C8   112.37  3.000
 50P  N16  C15  C9   180.00  3.000
 50P  C22  C17  C18  119.85  3.000
 50P  C18  C17  C5   119.69  3.000
 50P  C22  C17  C5   120.44  3.000
 50P  H10  C18  C19  119.98  3.000
 50P  H10  C18  C17  120.05  3.000
 50P  C19  C18  C17  119.96  3.000
 50P  H11  C19  C20  120.23  3.000
 50P  H11  C19  C18  119.68  3.000
 50P  C20  C19  C18  120.09  3.000
 50P  H12  C20  C21  119.99  3.000
 50P  H12  C20  C19  120.01  3.000
 50P  C21  C20  C19  120.00  3.000
 50P  H13  C21  C22  119.76  3.000
 50P  H13  C21  C20  120.12  3.000
 50P  C22  C21  C20  120.12  3.000
 50P  H14  C22  C21  120.05  3.000
 50P  H14  C22  C17  119.98  3.000
 50P  C21  C22  C17  119.97  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
 50P  CONST_01  N11  C10  C9   C8     0.00   0.0  0
 50P  CONST_02  C10  N11  N12  C8     0.00   0.0  0
 50P  CONST_03  N12  N11  C10  C9     0.00   0.0  0
 50P  CONST_04  N11  N12  C8   C9     0.00   0.0  0
 50P  CONST_05  N12  C8   C9   C10    0.00   0.0  0
 50P  CONST_06  C20  C21  C22  C17    0.00   0.0  0
 50P  CONST_07  C20  C19  C18  C17    0.00   0.0  0
 50P  CONST_08  C21  C22  C17  C18    0.00   0.0  0
 50P  CONST_09  C21  C20  C19  C18    0.00   0.0  0
 50P  CONST_10  C22  C17  C18  C19    0.00   0.0  0
 50P  CONST_11  C22  C21  C20  C19    0.00   0.0  0
 50P  CONST_12  C21  C22  C17  C5   180.00   0.0  0
 50P  CONST_13  C19  C18  C17  C5   180.00   0.0  0
 50P  CONST_14  C15  C9   C8   N6     0.00   0.0  0
 50P  CONST_15  C15  C9   C10  N11  180.00   0.0  0
 50P  CONST_16  C15  C9   C8   N12  180.00   0.0  0
 50P  CONST_17  H14  C22  C17  C5     0.00   0.0  0
 50P  CONST_18  H10  C18  C17  C5     0.00   0.0  0
 50P  CONST_19  H1   C10  C9   C8   180.00   0.0  0
 50P  CONST_20  H13  C21  C22  C17  180.00   0.0  0
 50P  CONST_21  H11  C19  C18  C17  180.00   0.0  0
 50P  CONST_22  H12  C20  C19  C18  180.00   0.0  0
 50P  Var_01    C22  C17  C5   C4   -64.65  30.0  2
 50P  Var_02    C3   C2   C4   C5   115.21  30.0  3
 50P  Var_03    H2   C3   C2   C4    68.13  30.0  3
 50P  Var_04    H5   C1   C2   C4    53.61  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
 50P  plan-1  C5   0.020
 50P  plan-1  C17  0.020
 50P  plan-1  C18  0.020
 50P  plan-1  C19  0.020
 50P  plan-1  C20  0.020
 50P  plan-1  C21  0.020
 50P  plan-1  C22  0.020
 50P  plan-1  H10  0.020
 50P  plan-1  H11  0.020
 50P  plan-1  H12  0.020
 50P  plan-1  H13  0.020
 50P  plan-1  H14  0.020
 50P  plan-2  C4   0.020
 50P  plan-2  C5   0.020
 50P  plan-2  C8   0.020
 50P  plan-2  C9   0.020
 50P  plan-2  C10  0.020
 50P  plan-2  C13  0.020
 50P  plan-2  C2   0.020
 50P  plan-2  N6   0.020
 50P  plan-2  N11  0.020
 50P  plan-2  N12  0.020
 50P  plan-2  O14  0.020
 50P  plan-2  C15  0.020
 50P  plan-2  N16  0.020
 50P  plan-2  C17  0.020
 50P  plan-2  H1   0.020
 50P  plan-2  H7   0.020

