# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 09:23:10 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (3S,8aS)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N[C@@H](Cc2[nH]cnc2)C(=O)N3CCC[C@@H]13
#
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
 CHQ  CHQ  (3S,8aS)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione  ligand  31  17  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CHQ
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
 CHQ  N     N  NH1   0  -0.642  -0.7585  -0.1987   0.0621
 CHQ  CA    C  CH1   0  -0.196   0.6106   0.2521   0.2455
 CHQ  C     C  C     0   0.598   1.4060  -0.0447  -1.0233
 CHQ  O     O  O     0  -0.490   2.5546  -0.4587  -1.0025
 CHQ  CB    C  CH2   0  -0.545   1.2347  -0.4180   1.4675
 CHQ  ND1   N  NR15  0  -0.609  -0.3091  -0.9972   3.3745
 CHQ  CE1   C  CR15  0   0.080  -0.8349  -0.3785   4.4512
 CHQ  NE2   N  N     0  -0.439  -0.4270   0.8612   4.5356
 CHQ  CD2   C  CR15  0  -0.247   0.4030   1.0441   3.4660
 CHQ  CG    C  CR5   0   0.275   0.4973  -0.1026   2.7246
 CHQ  NP    N  NT    0  -0.490   0.7122   0.1882  -2.1410
 CHQ  CAP   C  CH1   0  -0.205  -0.6449   0.7264  -2.1291
 CHQ  CP    C  C     0   0.558  -1.4673   0.0357  -1.0538
 CHQ  OP    O  O     0  -0.474  -2.6457  -0.2464  -1.1842
 CHQ  CBP   C  CH2   0  -0.488  -1.1379   0.5330  -3.5650
 CHQ  CGP   C  CH2   0  -0.465  -0.1979  -0.5173  -4.1534
 CHQ  CDP   C  CH2   0  -0.277   1.1311  -0.2170  -3.4741
 CHQ  H     H  HNH1  0   0.402  -1.2569  -0.5596   0.8634
 CHQ  HA    H  HCH1  0   0.300   0.6315   1.3400   0.4032
 CHQ  HBC1  H  HCH2  0   0.277   1.2770  -1.4985   1.3144
 CHQ  HBC2  H  HCH2  0   0.286   2.2644  -0.0735   1.5544
 CHQ  HE1   H  HCR5  0   0.278  -1.5027  -0.8794   5.1351
 CHQ  HD2   H  HCR5  0   0.254   0.8931   1.9875   3.2753
 CHQ  HAP   H  HCH1  0   0.309  -0.6302   1.7933  -1.8711
 CHQ  HBP1  H  HCH2  0   0.256  -1.0434   1.4720  -4.1111
 CHQ  HBP2  H  HCH2  0   0.266  -2.1856   0.2419  -3.5976
 CHQ  HGP1  H  HCH2  0   0.256  -0.1319  -0.4597  -5.2386
 CHQ  HGP2  H  HCH2  0   0.244  -0.5295  -1.5233  -3.8884
 CHQ  HDP1  H  HCH2  0   0.246   1.6626   0.5962  -3.9762
 CHQ  HDP2  H  HCH2  0   0.262   1.7971  -1.0760  -3.4196
 CHQ  HD1   H  HNR5  0   0.420  -0.4536  -1.9628   3.1215

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
 CHQ  N    CA    single    1.453  0.020  1.453
 CHQ  N    CP    single    1.343  0.020  1.343
 CHQ  N    H     single    0.860  0.020  1.020
 CHQ  CA   C     single    1.527  0.020  1.527
 CHQ  CA   CB    single    1.527  0.020  1.527
 CHQ  CA   HA    single    0.970  0.020  1.090
 CHQ  C    O     double    1.221  0.020  1.221
 CHQ  C    NP    single    1.336  0.020  1.336
 CHQ  CB   CG    single    1.491  0.020  1.491
 CHQ  CB   HBC1  single    0.970  0.020  1.090
 CHQ  CB   HBC2  single    0.970  0.020  1.090
 CHQ  ND1  CE1   aromatic  1.349  0.020  1.349
 CHQ  ND1  CG    aromatic  1.369  0.020  1.369
 CHQ  ND1  HD1   single    0.860  0.020  1.020
 CHQ  CE1  NE2   aromatic  1.308  0.020  1.308
 CHQ  CE1  HE1   single    0.930  0.020  1.080
 CHQ  NE2  CD2   aromatic  1.366  0.020  1.366
 CHQ  CD2  CG    aromatic  1.369  0.020  1.369
 CHQ  CD2  HD2   single    0.930  0.020  1.080
 CHQ  NP   CAP   single    1.460  0.020  1.460
 CHQ  NP   CDP   single    1.455  0.020  1.455
 CHQ  CAP  CP    single    1.520  0.020  1.520
 CHQ  CAP  CBP   single    1.530  0.020  1.530
 CHQ  CAP  HAP   single    0.970  0.020  1.090
 CHQ  CP   OP    double    1.219  0.020  1.219
 CHQ  CBP  CGP   single    1.527  0.020  1.527
 CHQ  CBP  HBP1  single    0.970  0.020  1.090
 CHQ  CBP  HBP2  single    0.970  0.020  1.090
 CHQ  CGP  CDP   single    1.522  0.020  1.522
 CHQ  CGP  HGP1  single    0.970  0.020  1.090
 CHQ  CGP  HGP2  single    0.970  0.020  1.090
 CHQ  CDP  HDP1  single    0.970  0.020  1.090
 CHQ  CDP  HDP2  single    0.970  0.020  1.090

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
 CHQ  H     N    CP    117.46  3.000
 CHQ  H     N    CA    118.39  3.000
 CHQ  CP    N    CA    123.24  3.000
 CHQ  HA    CA   CB    108.16  3.000
 CHQ  HA    CA   C     107.56  3.000
 CHQ  CB    CA   C     111.52  3.000
 CHQ  HA    CA   N     110.06  3.000
 CHQ  CB    CA   N     110.48  3.000
 CHQ  C     CA   N     109.01  3.000
 CHQ  NP    C    O     124.18  3.000
 CHQ  NP    C    CA    113.01  3.000
 CHQ  O     C    CA    122.81  3.000
 CHQ  HBC2  CB   HBC1  106.70  3.000
 CHQ  HBC2  CB   CG    109.47  3.000
 CHQ  HBC1  CB   CG    110.28  3.000
 CHQ  HBC2  CB   CA    108.14  3.000
 CHQ  HBC1  CB   CA    109.75  3.000
 CHQ  CG    CB   CA    112.32  3.000
 CHQ  HD1   ND1  CG    126.24  3.000
 CHQ  HD1   ND1  CE1   125.71  3.000
 CHQ  CG    ND1  CE1   108.00  3.000
 CHQ  HE1   CE1  NE2   126.31  3.000
 CHQ  HE1   CE1  ND1   122.30  3.000
 CHQ  NE2   CE1  ND1   111.39  3.000
 CHQ  CD2   NE2  CE1   105.42  3.000
 CHQ  HD2   CD2  CG    127.22  3.000
 CHQ  HD2   CD2  NE2   122.06  3.000
 CHQ  CG    CD2  NE2   110.72  3.000
 CHQ  CD2   CG   ND1   104.47  3.000
 CHQ  CD2   CG   CB    131.91  3.000
 CHQ  ND1   CG   CB    123.60  3.000
 CHQ  CDP   NP   CAP   112.20  3.000
 CHQ  CDP   NP   C     124.65  3.000
 CHQ  CAP   NP   C     122.70  3.000
 CHQ  HAP   CAP  CBP   110.35  3.000
 CHQ  HAP   CAP  CP    106.42  3.000
 CHQ  CBP   CAP  CP    115.60  3.000
 CHQ  HAP   CAP  NP    110.35  3.000
 CHQ  CBP   CAP  NP    104.19  3.000
 CHQ  CP    CAP  NP    109.95  3.000
 CHQ  OP    CP   CAP   123.55  3.000
 CHQ  OP    CP   N     123.98  3.000
 CHQ  CAP   CP   N     112.45  3.000
 CHQ  HBP2  CBP  HBP1  107.39  3.000
 CHQ  HBP2  CBP  CGP   113.40  3.000
 CHQ  HBP1  CBP  CGP   110.24  3.000
 CHQ  HBP2  CBP  CAP   111.85  3.000
 CHQ  HBP1  CBP  CAP   109.46  3.000
 CHQ  CGP   CBP  CAP   104.49  3.000
 CHQ  HGP2  CGP  HGP1  108.00  3.000
 CHQ  HGP2  CGP  CDP   109.79  3.000
 CHQ  HGP1  CGP  CDP   112.42  3.000
 CHQ  HGP2  CGP  CBP   110.68  3.000
 CHQ  HGP1  CGP  CBP   112.64  3.000
 CHQ  CDP   CGP  CBP   103.28  3.000
 CHQ  HDP2  CDP  HDP1  108.21  3.000
 CHQ  HDP2  CDP  CGP   113.63  3.000
 CHQ  HDP1  CDP  CGP   111.48  3.000
 CHQ  HDP2  CDP  NP    110.49  3.000
 CHQ  HDP1  CDP  NP    110.71  3.000
 CHQ  CGP   CDP  NP    102.26  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
 CHQ  CONST_01  CD2  NE2  CE1  ND1    0.00   0.0  0
 CHQ  CONST_02  NE2  CD2  CG   ND1    0.00   0.0  0
 CHQ  CONST_03  CD2  CG   ND1  CE1    0.00   0.0  0
 CHQ  CONST_04  CG   CD2  NE2  CE1    0.00   0.0  0
 CHQ  CONST_05  CG   ND1  CE1  NE2    0.00   0.0  0
 CHQ  CONST_06  CAP  CP   N    CA     0.00   0.0  0
 CHQ  CONST_07  CAP  NP   C    CA     0.00   0.0  0
 CHQ  CONST_08  CDP  NP   C    CA   180.00   0.0  0
 CHQ  CONST_09  CE1  ND1  CG   CB   180.00   0.0  0
 CHQ  CONST_10  NE2  CD2  CG   CB   180.00   0.0  0
 CHQ  CONST_11  OP   CP   N    CA   180.00   0.0  0
 CHQ  CONST_12  CAP  NP   C    O    180.00   0.0  0
 CHQ  CONST_13  CDP  NP   C    O      0.00   0.0  0
 CHQ  CONST_14  HD2  CD2  CG   ND1  180.00   0.0  0
 CHQ  CONST_15  HD1  ND1  CE1  NE2  180.00   0.0  0
 CHQ  CONST_16  HE1  CE1  NE2  CD2  180.00   0.0  0
 CHQ  CONST_17  H    N    CP   CAP  180.00   0.0  0
 CHQ  Var_01    CGP  CDP  NP   C    146.64  30.0  1
 CHQ  Var_02    CBP  CGP  CDP  NP    35.89  30.0  1
 CHQ  Var_03    CDP  CGP  CBP  CAP  -33.90  30.0  1
 CHQ  Var_04    ND1  CG   CB   CA   106.27  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CHQ  chir_01  CA   N   C   CB   positiv
 CHQ  chir_02  CAP  NP  CP  CBP  positiv

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
 CHQ  plan-1  CB   0.020
 CHQ  plan-1  ND1  0.020
 CHQ  plan-1  CE1  0.020
 CHQ  plan-1  NE2  0.020
 CHQ  plan-1  CD2  0.020
 CHQ  plan-1  CG   0.020
 CHQ  plan-1  HE1  0.020
 CHQ  plan-1  HD2  0.020
 CHQ  plan-1  HD1  0.020
 CHQ  plan-2  N    0.020
 CHQ  plan-2  CA   0.020
 CHQ  plan-2  CAP  0.020
 CHQ  plan-2  CP   0.020
 CHQ  plan-2  OP   0.020
 CHQ  plan-2  H    0.020
 CHQ  plan-3  CA   0.020
 CHQ  plan-3  C    0.020
 CHQ  plan-3  O    0.020
 CHQ  plan-3  NP   0.020
 CHQ  plan-3  CAP  0.020
 CHQ  plan-3  CDP  0.020

