# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 19:17:17 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-[(8S)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyrazin-6-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CC1=Cn2nc(cc2C(=O)N1)C(F)(F)F
#
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
 8WP  8WP  "2-[(8S)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyrazin-6-yl]acetamide"
  ligand  25  18  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8WP
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
 8WP  C1  C  CH2   0  -0.690  13.0289  5.8591  31.8062
 8WP  N2  N  N     0  -0.284   9.5767  3.1600  33.9042
 8WP  N3  N  NR16  0  -0.705  10.7907  6.6526  32.4098
 8WP  C4  C  CR5   0   0.014   8.3394  3.4674  34.2789
 8WP  C5  C  CR15  0  -0.533   8.0138  4.7953  34.0157
 8WP  C6  C  CR56  0   0.334   9.1631  5.2965  33.4403
 8WP  C7  C  CR6   0   0.507   9.5175  6.6027  32.9104
 8WP  C8  C  CT    0   1.078   7.4909  2.4217  34.9093
 8WP  C   C  C     0   0.532  13.9012  6.7137  32.7214
 8WP  O   O  O     0  -0.464  13.6611  6.8311  33.9103
 8WP  C2  C  CR6   0   0.361  11.6837  5.6016  32.3890
 8WP  C3  C  CR16  0  -0.119  11.3318  4.4050  32.8791
 8WP  F   F  F     0  -0.311   7.9484  2.0623  36.1145
 8WP  F1  F  F     0  -0.302   6.2398  2.8591  35.0691
 8WP  F2  F  F     0  -0.310   7.4425  1.3085  34.1706
 8WP  N1  N  N     0  -0.358  10.0576  4.2733  33.4023
 8WP  H3  H  HCH2  0   0.324  13.5398  4.9068  31.6487
 8WP  H2  H  HCH2  0   0.304  12.9345  6.3223  30.8198
 8WP  H6  H  HNR6  0   0.429  11.0817  7.5399  32.0181
 8WP  H5  H  HCR5  0   0.297   7.0932  5.3198  34.2071
 8WP  H1  H  HNH2  0   0.404  15.6197  7.8131  32.6383
 8WP  H   H  HNH2  0   0.412  15.1193  7.1668  31.1244
 8WP  H4  H  HCR6  0   0.323  11.9701  3.5370  32.8962
 8WP  O1  O  O     0  -0.442   8.7596  7.5537  32.9053
 8WP  N   N  NH2   0  -0.801  14.9462  7.2836  32.1085

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
 8WP  C1  C2  single    1.489  0.020  1.489
 8WP  C1  C   single    1.526  0.020  1.526
 8WP  N   C   single    1.339  0.020  1.339
 8WP  C2  N3  single    1.379  0.020  1.379
 8WP  C2  C3  double    1.340  0.020  1.340
 8WP  N3  C7  single    1.369  0.020  1.369
 8WP  C   O   double    1.219  0.020  1.219
 8WP  C3  N1  single    1.384  0.020  1.384
 8WP  C7  O1  double    1.216  0.020  1.216
 8WP  C7  C6  single    1.453  0.020  1.453
 8WP  N1  C6  aromatic  1.360  0.020  1.360
 8WP  N1  N2  aromatic  1.312  0.020  1.312
 8WP  C6  C5  aromatic  1.380  0.020  1.380
 8WP  N2  C4  aromatic  1.329  0.020  1.329
 8WP  C5  C4  aromatic  1.392  0.020  1.392
 8WP  F2  C8  single    1.337  0.020  1.337
 8WP  C4  C8  single    1.487  0.020  1.487
 8WP  C8  F1  single    1.335  0.020  1.335
 8WP  C8  F   single    1.338  0.020  1.338
 8WP  C1  H3  single    0.970  0.020  1.090
 8WP  C1  H2  single    0.970  0.020  1.090
 8WP  N3  H6  single    0.860  0.020  1.020
 8WP  C5  H5  single    0.930  0.020  1.080
 8WP  N   H1  single    0.860  0.020  1.020
 8WP  N   H   single    0.860  0.020  1.020
 8WP  C3  H4  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
 8WP  H2  C1  H3  106.24  3.000
 8WP  H2  C1  C2  110.39  3.000
 8WP  H3  C1  C2  109.17  3.000
 8WP  H2  C1  C   110.67  3.000
 8WP  H3  C1  C   107.90  3.000
 8WP  C2  C1  C   112.25  3.000
 8WP  N1  N2  C4  104.65  3.000
 8WP  H6  N3  C2  118.42  3.000
 8WP  H6  N3  C7  116.14  3.000
 8WP  C2  N3  C7  125.44  3.000
 8WP  C8  C4  C5  128.13  3.000
 8WP  C8  C4  N2  119.23  3.000
 8WP  C5  C4  N2  112.64  3.000
 8WP  H5  C5  C6  127.55  3.000
 8WP  H5  C5  C4  129.12  3.000
 8WP  C6  C5  C4  103.33  3.000
 8WP  N1  C6  C7  120.38  3.000
 8WP  N1  C6  C5  106.64  3.000
 8WP  C7  C6  C5  132.98  3.000
 8WP  O1  C7  C6  123.53  3.000
 8WP  C6  C7  N3  113.13  3.000
 8WP  O1  C7  N3  123.34  3.000
 8WP  F2  C8  F1  107.76  3.000
 8WP  F1  C8  F   107.49  3.000
 8WP  F2  C8  F   106.64  3.000
 8WP  F   C8  C4  112.06  3.000
 8WP  F1  C8  C4  110.80  3.000
 8WP  F2  C8  C4  111.84  3.000
 8WP  O   C   N   124.02  3.000
 8WP  O   C   C1  121.76  3.000
 8WP  N   C   C1  114.20  3.000
 8WP  C3  C2  N3  120.32  3.000
 8WP  C3  C2  C1  122.34  3.000
 8WP  N3  C2  C1  117.33  3.000
 8WP  H4  C3  N1  117.57  3.000
 8WP  H4  C3  C2  124.72  3.000
 8WP  N1  C3  C2  117.71  3.000
 8WP  C3  N1  C6  123.01  3.000
 8WP  C6  N1  N2  112.74  3.000
 8WP  C3  N1  N2  124.24  3.000
 8WP  H   N   H1  117.41  3.000
 8WP  H   N   C   122.19  3.000
 8WP  H1  N   C   120.32  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
 8WP  CONST_01  C5  C6  N1  N2     0.00   0.0  0
 8WP  CONST_02  C6  C5  C4  N2     0.00   0.0  0
 8WP  CONST_03  C6  N1  N2  C4     0.00   0.0  0
 8WP  CONST_04  N1  C6  C5  C4     0.00   0.0  0
 8WP  CONST_05  N1  N2  C4  C5     0.00   0.0  0
 8WP  CONST_06  C2  N3  C7  C6     0.00   0.0  0
 8WP  CONST_07  C8  C4  C5  C6   180.00   0.0  0
 8WP  CONST_08  N1  N2  C4  C8   180.00   0.0  0
 8WP  CONST_09  O1  C7  N3  C2   180.00   0.0  0
 8WP  CONST_10  H5  C5  C4  N2   180.00   0.0  0
 8WP  CONST_11  H5  C5  C6  C7     0.00   0.0  0
 8WP  CONST_12  H5  C5  C6  N1   180.00   0.0  0
 8WP  CONST_13  H6  N3  C7  C6   180.00   0.0  0
 8WP  CONST_14  H6  N3  C7  O1     0.00   0.0  0
 8WP  CONST_15  H1  N   C   C1   180.00   0.0  0
 8WP  CONST_16  H   N   C   C1     0.00   0.0  0
 8WP  CONST_17  H1  N   C   O      0.00   0.0  0
 8WP  CONST_18  H   N   C   O    180.00   0.0  0
 8WP  Var_01    C2  C3  N1  N2   179.41  30.0  1
 8WP  Var_02    N1  C3  C2  N3    -0.23  30.0  1
 8WP  Var_03    N1  C6  C7  N3    -0.27  30.0  1
 8WP  Var_04    C5  C6  C7  N3  -179.26  30.0  1
 8WP  Var_05    C2  C3  N1  C6    -0.14  30.0  1
 8WP  Var_06    C3  C2  N3  C7     0.36  30.0  1
 8WP  Var_07    C7  N3  C2  C1  -179.67  30.0  1
 8WP  Var_08    N1  C3  C2  C1   179.80  30.0  1
 8WP  Var_09    O1  C7  C6  C5     0.39  30.0  1
 8WP  Var_10    O1  C7  C6  N1   179.39  30.0  1
 8WP  Var_11    H4  C3  N1  N2    -0.64  30.0  1
 8WP  Var_12    H4  C3  C2  N3   179.83  30.0  1
 8WP  Var_13    H4  C3  N1  C6   179.81  30.0  1
 8WP  Var_14    H6  N3  C2  C3  -179.02  30.0  1
 8WP  Var_15    F2  C8  C4  N2   -52.22  30.0  2
 8WP  Var_16    F1  C8  C4  N2  -172.47  30.0  2
 8WP  Var_17    F   C8  C4  N2    67.47  30.0  2
 8WP  Var_18    C   C1  C2  N3    73.06  30.0  2
 8WP  Var_19    F2  C8  C4  C5   128.20  30.0  2
 8WP  Var_20    F1  C8  C4  C5     7.95  30.0  2
 8WP  Var_21    F   C8  C4  C5  -112.11  30.0  2
 8WP  Var_22    C3  C2  C1  C   -106.97  30.0  3
 8WP  Var_23    H6  N3  C2  C1     0.95  30.0  1
 8WP  Var_24    H4  C3  C2  C1    -0.14  30.0  1
 8WP  Var_25    H3  C1  C2  N3  -167.35  30.0  2
 8WP  Var_26    H2  C1  C2  N3   -50.92  30.0  2
 8WP  Var_27    H3  C1  C2  C3    12.62  30.0  2
 8WP  Var_28    H2  C1  C2  C3   129.05  30.0  2
 8WP  Var_29    C2  C1  C   N   -162.04  30.0  1
 8WP  Var_30    C2  C1  C   O     19.29  30.0  1
 8WP  Var_31    H3  C1  C   N     77.63  30.0  1
 8WP  Var_32    H2  C1  C   N    -38.22  30.0  1
 8WP  Var_33    H3  C1  C   O   -101.04  30.0  1
 8WP  Var_34    H2  C1  C   O    143.11  30.0  1

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
 8WP  plan-1  C1  0.020
 8WP  plan-1  C   0.020
 8WP  plan-1  O   0.020
 8WP  plan-1  H1  0.020
 8WP  plan-1  H   0.020
 8WP  plan-1  N   0.020
 8WP  plan-2  N2  0.020
 8WP  plan-2  C4  0.020
 8WP  plan-2  C5  0.020
 8WP  plan-2  C6  0.020
 8WP  plan-2  C7  0.020
 8WP  plan-2  C8  0.020
 8WP  plan-2  C3  0.020
 8WP  plan-2  N1  0.020
 8WP  plan-2  H5  0.020
 8WP  plan-3  N3  0.020
 8WP  plan-3  C6  0.020
 8WP  plan-3  C7  0.020
 8WP  plan-3  C2  0.020
 8WP  plan-3  H6  0.020
 8WP  plan-3  O1  0.020

