# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 00:01:35 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N4CCC[C@@H]14
#
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
 QRP  QRP  (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione  ligand  38  21  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QRP
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
 QRP  C     C  C     0   0.594   2.0951  -1.3415  -0.4275
 QRP  N     N  NH1   0  -0.646   0.6312   0.4762   0.2398
 QRP  O     O  O     0  -0.491   2.2361  -2.2709  -1.2073
 QRP  CA    C  CH1   0  -0.193   0.7453  -0.9726   0.1824
 QRP  CB    C  CH2   0  -0.556  -0.4128  -1.5717  -0.6156
 QRP  CG    C  CR5   0  -0.011  -1.7508  -1.2318  -0.0428
 QRP  OAA   O  O     0  -0.476   1.5005   2.4827   0.8193
 QRP  CAH   C  CH2   0  -0.466   4.8036   0.9502  -0.4880
 QRP  CAI   C  CH2   0  -0.489   4.1940   1.3437   0.8561
 QRP  CAJ   C  CH2   0  -0.276   4.4153  -0.5152  -0.6320
 QRP  CAN   C  C     0   0.553   1.6213   1.2802   0.6576
 QRP  CAT   C  CH1   0  -0.203   2.9055   0.5230   0.9474
 QRP  NAU   N  NT    0  -0.490   3.0910  -0.5436  -0.0306
 QRP  CD1   C  CR15  0  -0.068  -2.4043  -1.8947   0.9592
 QRP  CD2   C  CR56  0   0.003  -2.5947  -0.1290  -0.4027
 QRP  NE1   N  NR15  0  -0.683  -3.5863  -1.2745   1.2421
 QRP  CE2   C  CR56  0   0.359  -3.7367  -0.1917   0.4277
 QRP  CE3   C  CR16  0  -0.379  -2.4993   0.9009  -1.3490
 QRP  CH2   C  CR16  0  -0.283  -4.6473   1.7427  -0.6006
 QRP  CZ2   C  CR16  0  -0.304  -4.7719   0.7375   0.3387
 QRP  CZ3   C  CR16  0  -0.268  -3.5220   1.8246  -1.4380
 QRP  HN    H  HNH1  0   0.409  -0.2921   0.8798   0.1587
 QRP  HA    H  HCH1  0   0.294   0.7110  -1.3911   1.1986
 QRP  HB    H  HCH2  0   0.258  -0.3481  -1.2353  -1.6536
 QRP  HBA   H  HCH2  0   0.272  -0.2786  -2.6530  -0.6310
 QRP  HAH   H  HCH2  0   0.244   4.3594   1.5323  -1.2982
 QRP  HAHA  H  HCH2  0   0.256   5.8818   1.0984  -0.5196
 QRP  HAI   H  HCH2  0   0.255   4.8623   1.0602   1.6697
 QRP  HAIA  H  HCH2  0   0.266   4.0019   2.4108   0.9483
 QRP  HAJ   H  HCH2  0   0.261   4.3701  -0.8560  -1.6648
 QRP  HAJA  H  HCH2  0   0.245   5.1036  -1.1673  -0.0869
 QRP  HAT   H  HCH1  0   0.308   2.7928   0.1012   1.9552
 QRP  HD1   H  HCR5  0   0.285  -2.1082  -2.7825   1.4965
 QRP  HE3   H  HCR6  0   0.249  -1.6402   0.9708  -2.0065
 QRP  HH2   H  HCR6  0   0.251  -5.4337   2.4800  -0.6963
 QRP  HZ2   H  HCR6  0   0.261  -5.6415   0.6748   0.9807
 QRP  HZ3   H  HCR6  0   0.249  -3.4601   2.6244  -2.1642
 QRP  HNE1  H  HNR5  0   0.411  -4.2526  -1.5917   1.9261

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
 QRP  O    C     double    1.221  0.020  1.221
 QRP  C    CA    single    1.527  0.020  1.527
 QRP  C    NAU   single    1.336  0.020  1.336
 QRP  CA   N     single    1.454  0.020  1.454
 QRP  N    CAN   single    1.342  0.020  1.342
 QRP  N    HN    single    0.860  0.020  1.020
 QRP  CB   CA    single    1.529  0.020  1.529
 QRP  CA   HA    single    0.970  0.020  1.090
 QRP  CB   CG    single    1.495  0.020  1.495
 QRP  CB   HB    single    0.970  0.020  1.090
 QRP  CB   HBA   single    0.970  0.020  1.090
 QRP  CD2  CG    aromatic  1.435  0.020  1.435
 QRP  CG   CD1   aromatic  1.368  0.020  1.368
 QRP  CAN  OAA   double    1.219  0.020  1.219
 QRP  CAJ  CAH   single    1.523  0.020  1.523
 QRP  CAH  CAI   single    1.528  0.020  1.528
 QRP  CAH  HAH   single    0.970  0.020  1.090
 QRP  CAH  HAHA  single    0.970  0.020  1.090
 QRP  CAT  CAI   single    1.530  0.020  1.530
 QRP  CAI  HAI   single    0.970  0.020  1.090
 QRP  CAI  HAIA  single    0.970  0.020  1.090
 QRP  NAU  CAJ   single    1.455  0.020  1.455
 QRP  CAJ  HAJ   single    0.970  0.020  1.090
 QRP  CAJ  HAJA  single    0.970  0.020  1.090
 QRP  CAT  CAN   single    1.519  0.020  1.519
 QRP  NAU  CAT   single    1.459  0.020  1.459
 QRP  CAT  HAT   single    0.970  0.020  1.090
 QRP  NE1  CD1   aromatic  1.364  0.020  1.364
 QRP  CD1  HD1   single    0.930  0.020  1.080
 QRP  CE3  CD2   aromatic  1.402  0.020  1.402
 QRP  CD2  CE2   aromatic  1.413  0.020  1.413
 QRP  CE2  NE1   aromatic  1.363  0.020  1.363
 QRP  CZ2  CE2   aromatic  1.394  0.020  1.394
 QRP  CZ3  CE3   aromatic  1.381  0.020  1.381
 QRP  CE3  HE3   single    0.930  0.020  1.080
 QRP  CZ3  CH2   aromatic  1.405  0.020  1.405
 QRP  CH2  CZ2   aromatic  1.381  0.020  1.381
 QRP  CH2  HH2   single    0.930  0.020  1.080
 QRP  CZ2  HZ2   single    0.930  0.020  1.080
 QRP  CZ3  HZ3   single    0.930  0.020  1.080
 QRP  NE1  HNE1  single    0.860  0.020  1.020

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
 QRP  NAU   C    CA   113.33  3.000
 QRP  NAU   C    O    123.92  3.000
 QRP  CA    C    O    122.76  3.000
 QRP  HN    N    CAN  117.35  3.000
 QRP  HN    N    CA   117.79  3.000
 QRP  CAN   N    CA   123.45  3.000
 QRP  HA    CA   CB   108.04  3.000
 QRP  HA    CA   N    109.89  3.000
 QRP  CB    CA   N    110.59  3.000
 QRP  HA    CA   C    107.75  3.000
 QRP  CB    CA   C    111.51  3.000
 QRP  N     CA   C    109.02  3.000
 QRP  HBA   CB   HB   106.54  3.000
 QRP  HBA   CB   CG   109.96  3.000
 QRP  HB    CB   CG   110.30  3.000
 QRP  HBA   CB   CA   107.64  3.000
 QRP  HB    CB   CA   109.28  3.000
 QRP  CG    CB   CA   112.89  3.000
 QRP  CD2   CG   CD1  105.98  3.000
 QRP  CD1   CG   CB   126.75  3.000
 QRP  CD2   CG   CB   127.25  3.000
 QRP  HAHA  CAH  HAH  107.98  3.000
 QRP  HAHA  CAH  CAJ  112.38  3.000
 QRP  HAH   CAH  CAJ  109.82  3.000
 QRP  HAHA  CAH  CAI  112.68  3.000
 QRP  HAH   CAH  CAI  110.68  3.000
 QRP  CAJ   CAH  CAI  103.26  3.000
 QRP  HAIA  CAI  HAI  107.46  3.000
 QRP  HAIA  CAI  CAT  111.85  3.000
 QRP  HAI   CAI  CAT  109.39  3.000
 QRP  HAIA  CAI  CAH  113.43  3.000
 QRP  HAI   CAI  CAH  110.18  3.000
 QRP  CAT   CAI  CAH  104.50  3.000
 QRP  HAJA  CAJ  HAJ  108.20  3.000
 QRP  HAJA  CAJ  NAU  110.81  3.000
 QRP  HAJ   CAJ  NAU  110.39  3.000
 QRP  HAJA  CAJ  CAH  111.48  3.000
 QRP  HAJ   CAJ  CAH  113.68  3.000
 QRP  NAU   CAJ  CAH  102.23  3.000
 QRP  CAT   CAN  OAA  123.38  3.000
 QRP  CAT   CAN  N    112.61  3.000
 QRP  OAA   CAN  N    123.99  3.000
 QRP  HAT   CAT  NAU  110.33  3.000
 QRP  HAT   CAT  CAN  106.25  3.000
 QRP  NAU   CAT  CAN  110.13  3.000
 QRP  HAT   CAT  CAI  110.31  3.000
 QRP  NAU   CAT  CAI  104.18  3.000
 QRP  CAN   CAT  CAI  115.67  3.000
 QRP  CAT   NAU  CAJ  112.24  3.000
 QRP  CAT   NAU  C    122.74  3.000
 QRP  CAJ   NAU  C    124.56  3.000
 QRP  HD1   CD1  NE1  120.56  3.000
 QRP  HD1   CD1  CG   129.23  3.000
 QRP  NE1   CD1  CG   110.21  3.000
 QRP  CE3   CD2  CE2  118.96  3.000
 QRP  CE2   CD2  CG   107.08  3.000
 QRP  CE3   CD2  CG   133.96  3.000
 QRP  HNE1  NE1  CE2  125.69  3.000
 QRP  HNE1  NE1  CD1  124.84  3.000
 QRP  CE2   NE1  CD1  109.44  3.000
 QRP  CZ2   CE2  NE1  130.51  3.000
 QRP  CZ2   CE2  CD2  122.21  3.000
 QRP  NE1   CE2  CD2  107.28  3.000
 QRP  HE3   CE3  CZ3  120.31  3.000
 QRP  HE3   CE3  CD2  120.71  3.000
 QRP  CZ3   CE3  CD2  118.98  3.000
 QRP  HH2   CH2  CZ3  119.32  3.000
 QRP  HH2   CH2  CZ2  119.36  3.000
 QRP  CZ3   CH2  CZ2  121.32  3.000
 QRP  HZ2   CZ2  CH2  121.18  3.000
 QRP  HZ2   CZ2  CE2  121.33  3.000
 QRP  CH2   CZ2  CE2  117.48  3.000
 QRP  HZ3   CZ3  CH2  119.27  3.000
 QRP  HZ3   CZ3  CE3  119.68  3.000
 QRP  CH2   CZ3  CE3  121.05  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
 QRP  CONST_01  CZ3   CE3  CD2  CG   180.00   0.0  0
 QRP  CONST_02  NE1   CE2  CD2  CG     0.00   0.0  0
 QRP  CONST_03  CZ2   CE2  CD2  CG   180.00   0.0  0
 QRP  CONST_04  CE2   NE1  CD1  CG     0.00   0.0  0
 QRP  CONST_05  CE3   CD2  CG   CD1  180.00   0.0  0
 QRP  CONST_06  CE2   CD2  CG   CD1    0.00   0.0  0
 QRP  CONST_07  CD2   CE2  NE1  CD1    0.00   0.0  0
 QRP  CONST_08  CZ2   CE2  NE1  CD1  180.00   0.0  0
 QRP  CONST_09  NE1   CD1  CG   CD2    0.00   0.0  0
 QRP  CONST_10  CH2   CZ3  CE3  CD2    0.00   0.0  0
 QRP  CONST_11  CH2   CZ2  CE2  CD2    0.00   0.0  0
 QRP  CONST_12  CE3   CD2  CE2  NE1  180.00   0.0  0
 QRP  CONST_13  CH2   CZ2  CE2  NE1  180.00   0.0  0
 QRP  CONST_14  CZ3   CE3  CD2  CE2    0.00   0.0  0
 QRP  CONST_15  CZ3   CH2  CZ2  CE2    0.00   0.0  0
 QRP  CONST_16  CZ2   CE2  CD2  CE3    0.00   0.0  0
 QRP  CONST_17  CZ2   CH2  CZ3  CE3    0.00   0.0  0
 QRP  CONST_18  CAJ   NAU  C    CA   180.00   0.0  0
 QRP  CONST_19  CAT   NAU  C    CA     0.00   0.0  0
 QRP  CONST_20  CAT   CAN  N    CA     0.00   0.0  0
 QRP  CONST_21  CE3   CD2  CG   CB     0.00   0.0  0
 QRP  CONST_22  CE2   CD2  CG   CB   180.00   0.0  0
 QRP  CONST_23  NE1   CD1  CG   CB   180.00   0.0  0
 QRP  CONST_24  CAJ   NAU  C    O      0.00   0.0  0
 QRP  CONST_25  CAT   NAU  C    O    180.00   0.0  0
 QRP  CONST_26  OAA   CAN  N    CA   180.00   0.0  0
 QRP  CONST_27  HE3   CE3  CD2  CG     0.00   0.0  0
 QRP  CONST_28  HNE1  NE1  CD1  CG   180.00   0.0  0
 QRP  CONST_29  HD1   CD1  CG   CD2  180.00   0.0  0
 QRP  CONST_30  HZ3   CZ3  CE3  CD2  180.00   0.0  0
 QRP  CONST_31  HZ2   CZ2  CE2  CD2  180.00   0.0  0
 QRP  CONST_32  HH2   CH2  CZ2  CE2  180.00   0.0  0
 QRP  CONST_33  HN    N    CAN  CAT  180.00   0.0  0
 QRP  Var_01    CAH   CAJ  NAU  C    146.67  30.0  1
 QRP  Var_02    NAU   CAJ  CAH  CAI   35.89  30.0  1
 QRP  Var_03    CAT   CAI  CAH  CAJ  -33.86  30.0  1
 QRP  Var_04    CD2   CG   CB   CA    93.11  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
 QRP  chir_01  CA   C    N    CB   negativ
 QRP  chir_02  CAT  NAU  CAN  CAI  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
 QRP  plan-1  CB    0.020
 QRP  plan-1  CG    0.020
 QRP  plan-1  CD1   0.020
 QRP  plan-1  CD2   0.020
 QRP  plan-1  NE1   0.020
 QRP  plan-1  CE2   0.020
 QRP  plan-1  CE3   0.020
 QRP  plan-1  CH2   0.020
 QRP  plan-1  CZ2   0.020
 QRP  plan-1  CZ3   0.020
 QRP  plan-1  HD1   0.020
 QRP  plan-1  HE3   0.020
 QRP  plan-1  HH2   0.020
 QRP  plan-1  HZ2   0.020
 QRP  plan-1  HZ3   0.020
 QRP  plan-1  HNE1  0.020
 QRP  plan-2  C     0.020
 QRP  plan-2  O     0.020
 QRP  plan-2  CA    0.020
 QRP  plan-2  CAJ   0.020
 QRP  plan-2  CAT   0.020
 QRP  plan-2  NAU   0.020
 QRP  plan-3  N     0.020
 QRP  plan-3  CA    0.020
 QRP  plan-3  OAA   0.020
 QRP  plan-3  CAN   0.020
 QRP  plan-3  CAT   0.020
 QRP  plan-3  HN    0.020

