# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 20:59:24 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: methyl N-{[(2S,3S)-3-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]carbamoyl}oxiran-2-yl]carbonyl}-L-leucylglycylglycinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(O)=O
#
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
 EP2  EP2  'methyl N-{[(2S,3S)-3-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]carbamoyl}oxiran-2-yl]carbonyl}-L-leucylglycylglycinate'  peptide  81  41  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as ERRORS indices:[152] interals:1
;

data_comp_EP2
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
 EP2  CB    C  CH3    0  -0.425  10.2648   3.4148   2.5308
 EP2  OXT   O  O2     0  -0.446   9.6546   2.1793   2.1448
 EP2  N     N  NH1    0  -0.648   6.6184   0.9337   0.7367
 EP2  CA    C  CH2    0  -0.369   7.9532   0.8531   1.2635
 EP2  C     C  C      0   0.567   8.4461   2.2333   1.6226
 EP2  O     O  O      0  -0.443   7.8186   3.2470   1.4484
 EP2  N1    N  NH1    0  -0.642   3.9121  -1.0663  -0.5903
 EP2  CA1   C  CH2    0  -0.373   4.5122   0.1390  -0.0925
 EP2  C1    C  C      0   0.534   5.9145  -0.1547   0.4099
 EP2  O1    O  O      0  -0.487   6.3453  -1.2929   0.5169
 EP2  N2    N  NH1    0  -0.658   0.8591  -2.6397  -1.3856
 EP2  CA2   C  CH1    0  -0.170   2.2504  -2.4297  -1.7097
 EP2  C2    C  C      0   0.557   2.7059  -1.0750  -1.1675
 EP2  O2    O  O      0  -0.489   2.0229  -0.0727  -1.3079
 EP2  CB1   C  CH2    0  -0.452   2.4058  -2.4670  -3.2323
 EP2  CG    C  CH1    0  -0.255   3.8282  -2.2868  -3.7620
 EP2  CD1   C  CH3    0  -0.657   4.7695  -3.3907  -3.2908
 EP2  CD2   C  CH3    0  -0.649   3.7940  -2.2382  -5.2869
 EP2  O11   O  O      0  -0.480   1.1849  -2.7328   0.8431
 EP2  C21   C  CH1    0  -0.154  -1.0545  -2.8541   0.0283
 EP2  O21   O  O2     0  -0.444  -1.5005  -3.5664   1.1530
 EP2  C31   C  CH1    0  -0.155  -1.6811  -2.1746   1.1701
 EP2  C41   C  C      0   0.585  -3.0986  -1.6968   1.0177
 EP2  O41   O  O      0  -0.484  -3.9366  -2.3455   0.4139
 EP2  N3    N  NH1    0  -0.643  -3.3361  -0.5138   1.5939
 EP2  CA3   C  CH1    0  -0.209  -4.5847   0.1846   1.4227
 EP2  C3    C  C      0   0.577  -4.7045   0.7067  -0.0120
 EP2  O3    O  O      0  -0.504  -3.7054   0.8790  -0.6973
 EP2  CB2   C  CH2    0  -0.449  -4.6570   1.3494   2.4124
 EP2  CG1   C  CH1    0  -0.237  -4.7625   0.9195   3.8782
 EP2  CD11  C  CH3    0  -0.652  -4.5388   2.1210   4.7909
 EP2  CD21  C  CH3    0  -0.659  -6.1081   0.2676   4.1799
 EP2  N4    N  NT     0  -0.472  -5.9356   0.9868  -0.4522
 EP2  CA4   C  CH1    0  -0.143  -6.1093   1.6971  -1.7122
 EP2  C4    C  C      0   0.402  -5.3778   3.0551  -1.7478
 EP2  O4    O  O      0  -0.599  -5.2303   3.6467  -0.6650
 EP2  CB3   C  CH2    0  -0.493  -7.6300   1.9048  -1.7940
 EP2  CG2   C  CH2    0  -0.459  -8.2082   0.8176  -0.8963
 EP2  CD    C  CH2    0  -0.286  -7.1957   0.7519   0.2371
 EP2  OXT1  O  OC    -1  -0.618  -5.0652   3.4611  -2.8850
 EP2  HB1   H  HCH3   0   0.245  10.4019   4.0717   1.6727
 EP2  HB2   H  HCH3   0   0.245   9.6745   3.9260   3.2901
 EP2  HB3   H  HCH3   0   0.257  11.2338   3.1509   2.9427
 EP2  H     H  HNH1   0   0.412   6.2197   1.8506   0.5998
 EP2  HA1   H  HCH2   0   0.293   7.9900   0.2203   2.1541
 EP2  HA2   H  HCH2   0   0.293   8.6454   0.4141   0.5383
 EP2  H1    H  HNH1   0   0.404   4.4060  -1.9308  -0.4245
 EP2  HA21  H  HCH2   0   0.280   4.5554   0.9034  -0.8724
 EP2  HA3   H  HCH2   0   0.286   3.9290   0.5623   0.7322
 EP2  H2    H  HNH1   0   0.413   0.1843  -2.6233  -2.1342
 EP2  HA    H  HCH1   0   0.276   2.8405  -3.2316  -1.2576
 EP2  HB21  H  HCH2   0   0.249   2.0172  -3.4291  -3.5840
 EP2  HB31  H  HCH2   0   0.246   1.7621  -1.6919  -3.6605
 EP2  HG    H  HCH1   0   0.231   4.2213  -1.3256  -3.4130
 EP2  HD11  H  HCH3   0   0.234   5.7668  -3.2525  -3.7110
 EP2  HD12  H  HCH3   0   0.220   4.8832  -3.4187  -2.2067
 EP2  HD13  H  HCH3   0   0.221   4.4076  -4.3713  -3.6086
 EP2  HD21  H  HCH3   0   0.228   3.1368  -1.4448  -5.6466
 EP2  HD22  H  HCH3   0   0.230   4.7894  -2.0556  -5.6945
 EP2  HD23  H  HCH3   0   0.217   3.4346  -3.1828  -5.7019
 EP2  H21   H  HCH1   0   0.290  -1.6388  -2.9949  -0.8792
 EP2  H31   H  HCH1   0   0.290  -1.0425  -1.6277   1.8613
 EP2  H3    H  HNH1   0   0.406  -2.5649  -0.0109   2.0052
 EP2  HA4   H  HCH1   0   0.266  -5.3916  -0.5224   1.6247
 EP2  HB22  H  HCH2   0   0.247  -3.7694   1.9759   2.2697
 EP2  HB32  H  HCH2   0   0.255  -5.5077   1.9888   2.1626
 EP2  HG1   H  HCH1   0   0.224  -3.9725   0.1883   4.0830
 EP2  HD14  H  HCH3   0   0.216  -5.3037   2.8832   4.6255
 EP2  HD15  H  HCH3   0   0.228  -4.5850   1.8293   5.8413
 EP2  HD16  H  HCH3   0   0.227  -3.5652   2.5811   4.6147
 EP2  HD24  H  HCH3   0   0.228  -6.3106  -0.5961   3.5443
 EP2  HD25  H  HCH3   0   0.233  -6.1493  -0.0768   5.2142
 EP2  HD26  H  HCH3   0   0.217  -6.9222   0.9825   4.0371
 EP2  HA5   H  HCH1   0   0.230  -5.7644   1.0711  -2.5404
 EP2  HB23  H  HCH2   0   0.234  -7.8969   2.8849  -1.3906
 EP2  HB33  H  HCH2   0   0.250  -7.9947   1.8586  -2.8192
 EP2  HG2   H  HCH2   0   0.248  -9.2126   1.0428  -0.5393
 EP2  HG3   H  HCH2   0   0.237  -8.2419  -0.1400  -1.4204
 EP2  HD2   H  HCH2   0   0.251  -7.2074  -0.2108   0.7471
 EP2  HD3   H  HCH2   0   0.234  -7.3931   1.5304   0.9822
 EP2  C11   C  C      0   0.590   0.4376  -2.7438  -0.1208

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
 EP2  CB    OXT   single  1.431  0.020  1.431
 EP2  CB    HB1   single  0.970  0.020  1.090
 EP2  CB    HB2   single  0.970  0.020  1.090
 EP2  CB    HB3   single  0.970  0.020  1.090
 EP2  OXT   C     single  1.318  0.020  1.318
 EP2  N     CA    single  1.458  0.019  1.458
 EP2  N     H     single  0.860  0.020  0.860
 EP2  N     C1    single  1.337  0.020  1.337
 EP2  CA    C     single  1.525  0.021  1.525
 EP2  CA    HA1   single  0.970  0.020  1.090
 EP2  CA    HA2   single  0.970  0.020  1.090
 EP2  C     O     double  1.231  0.020  1.231
 EP2  N1    CA1   single  1.436  0.020  1.436
 EP2  N1    H1    single  0.860  0.020  1.020
 EP2  N1    C2    single  1.337  0.020  1.337
 EP2  CA1   C1    single  1.518  0.020  1.518
 EP2  CA1   HA21  single  0.970  0.020  1.090
 EP2  CA1   HA3   single  0.970  0.020  1.090
 EP2  C1    O1    double  1.222  0.020  1.222
 EP2  N2    CA2   single  1.444  0.020  1.444
 EP2  N2    H2    single  0.860  0.020  1.020
 EP2  N2    C11   single  1.337  0.020  1.337
 EP2  CA2   C2    single  1.529  0.020  1.529
 EP2  CA2   CB1   single  1.531  0.020  1.531
 EP2  CA2   HA    single  0.970  0.020  1.090
 EP2  C2    O2    double  1.221  0.020  1.221
 EP2  CB1   CG    single  1.529  0.020  1.529
 EP2  CB1   HB21  single  0.970  0.020  1.090
 EP2  CB1   HB31  single  0.970  0.020  1.090
 EP2  CG    CD1   single  1.525  0.020  1.525
 EP2  CG    CD2   single  1.526  0.020  1.526
 EP2  CG    HG    single  0.970  0.020  1.090
 EP2  CD1   HD11  single  0.970  0.020  1.090
 EP2  CD1   HD12  single  0.970  0.020  1.090
 EP2  CD1   HD13  single  0.970  0.020  1.090
 EP2  CD2   HD21  single  0.970  0.020  1.090
 EP2  CD2   HD22  single  0.970  0.020  1.090
 EP2  CD2   HD23  single  0.970  0.020  1.090
 EP2  N3    CA3   single  1.441  0.020  1.441
 EP2  N3    H3    single  0.860  0.020  1.020
 EP2  N3    C41   single  1.337  0.020  1.337
 EP2  CA3   C3    single  1.531  0.020  1.531
 EP2  CA3   CB2   single  1.530  0.020  1.530
 EP2  CA3   HA4   single  0.970  0.020  1.090
 EP2  C3    O3    double  1.224  0.020  1.224
 EP2  C3    N4    single  1.337  0.020  1.337
 EP2  CB2   CG1   single  1.531  0.020  1.531
 EP2  CB2   HB22  single  0.970  0.020  1.090
 EP2  CB2   HB32  single  0.970  0.020  1.090
 EP2  CG1   CD11  single  1.525  0.020  1.525
 EP2  CG1   CD21  single  1.525  0.020  1.525
 EP2  CG1   HG1   single  0.970  0.020  1.090
 EP2  CD11  HD14  single  0.970  0.020  1.090
 EP2  CD11  HD15  single  0.970  0.020  1.090
 EP2  CD11  HD16  single  0.970  0.020  1.090
 EP2  CD21  HD24  single  0.970  0.020  1.090
 EP2  CD21  HD25  single  0.970  0.020  1.090
 EP2  CD21  HD26  single  0.970  0.020  1.090
 EP2  N4    CA4   single  1.457  0.020  1.457
 EP2  N4    CD    single  1.455  0.020  1.455
 EP2  CA4   C4    single  1.543  0.020  1.543
 EP2  CA4   CB3   single  1.537  0.020  1.537
 EP2  CA4   HA5   single  0.970  0.020  1.090
 EP2  C4    O4    deloc   1.243  0.020  1.243
 EP2  C4    OXT1  deloc   1.247  0.020  1.247
 EP2  CB3   CG2   single  1.524  0.020  1.524
 EP2  CB3   HB23  single  0.970  0.020  1.090
 EP2  CB3   HB33  single  0.970  0.020  1.090
 EP2  CG2   CD    single  1.521  0.020  1.521
 EP2  CG2   HG2   single  0.970  0.020  1.090
 EP2  CG2   HG3   single  0.970  0.020  1.090
 EP2  CD    HD2   single  0.970  0.020  1.090
 EP2  CD    HD3   single  0.970  0.020  1.090
 EP2  O11   C11   double  1.220  0.020  1.220
 EP2  C11   C21   single  1.504  0.020  1.504
 EP2  C21   O21   single  1.404  0.020  1.404
 EP2  C21   C31   single  1.469  0.020  1.469
 EP2  C21   H21   single  0.970  0.020  1.090
 EP2  O21   C31   single  1.404  0.020  1.404
 EP2  C31   C41   single  1.504  0.020  1.504
 EP2  C31   H31   single  0.970  0.020  1.090
 EP2  C41   O41   double  1.220  0.020  1.220

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
 EP2  HB3   CB    HB2   109.48  3.000
 EP2  HB3   CB    HB1   109.46  3.000
 EP2  HB2   CB    HB1   109.53  3.000
 EP2  HB3   CB    OXT   105.85  3.000
 EP2  HB2   CB    OXT   111.23  3.000
 EP2  HB1   CB    OXT   111.21  3.000
 EP2  C     OXT   CB    117.56  3.000
 EP2  H     N     C1    119.91  3.000
 EP2  C1    N     CA    122.21  3.000
 EP2  H     N     CA    114.00  3.000
 EP2  HA2   CA    HA1   106.64  3.000
 EP2  HA2   CA    C     108.54  3.000
 EP2  HA1   CA    C     108.94  3.000
 EP2  HA2   CA    N     111.53  3.000
 EP2  HA1   CA    N     111.24  3.000
 EP2  C     CA    N     111.00  2.800
 EP2  O     C     CA    120.80  1.700
 EP2  O     C     OXT   124.72  3.000
 EP2  CA    C     OXT   110.88  3.000
 EP2  H1    N1    C2    120.44  3.000
 EP2  C2    N1    CA1   122.16  3.000
 EP2  H1    N1    CA1   117.23  3.000
 EP2  HA3   CA1   HA21  106.75  3.000
 EP2  HA3   CA1   C1    108.51  3.000
 EP2  HA21  CA1   C1    109.57  3.000
 EP2  HA3   CA1   N1    111.28  3.000
 EP2  HA21  CA1   N1    110.88  3.000
 EP2  C1    CA1   N1    109.78  3.000
 EP2  O1    C1    CA1   122.33  3.000
 EP2  O1    C1    N     123.47  3.000
 EP2  CA1   C1    N     114.19  3.000
 EP2  H2    N2    C11   119.52  3.000
 EP2  C11   N2    CA2   121.83  3.000
 EP2  H2    N2    CA2   118.42  3.000
 EP2  HA    CA2   CB1   109.79  3.000
 EP2  HA    CA2   C2    110.02  3.000
 EP2  CB1   CA2   C2    110.13  3.000
 EP2  HA    CA2   N2    108.70  3.000
 EP2  CB1   CA2   N2    108.51  3.000
 EP2  C2    CA2   N2    109.66  3.000
 EP2  O2    C2    CA2   121.33  3.000
 EP2  O2    C2    N1    123.29  3.000
 EP2  CA2   C2    N1    115.32  3.000
 EP2  HB31  CB1   HB21  106.72  3.000
 EP2  HB31  CB1   CG    109.16  3.000
 EP2  HB21  CB1   CG    108.80  3.000
 EP2  HB31  CB1   CA2   108.19  3.000
 EP2  HB21  CB1   CA2   107.74  3.000
 EP2  CG    CB1   CA2   115.86  3.000
 EP2  HG    CG    CD2   107.36  3.000
 EP2  HG    CG    CD1   108.37  3.000
 EP2  CD2   CG    CD1   110.21  3.000
 EP2  HG    CG    CB1   109.08  3.000
 EP2  CD2   CG    CB1   109.22  3.000
 EP2  CD1   CG    CB1   112.45  3.000
 EP2  HD13  CD1   HD12  107.50  3.000
 EP2  HD13  CD1   HD11  107.73  3.000
 EP2  HD12  CD1   HD11  106.91  3.000
 EP2  HD13  CD1   CG    110.81  3.000
 EP2  HD12  CD1   CG    112.96  3.000
 EP2  HD11  CD1   CG    110.70  3.000
 EP2  HD23  CD2   HD22  107.63  3.000
 EP2  HD23  CD2   HD21  107.77  3.000
 EP2  HD22  CD2   HD21  107.74  3.000
 EP2  HD23  CD2   CG    111.06  3.000
 EP2  HD22  CD2   CG    110.99  3.000
 EP2  HD21  CD2   CG    111.47  3.000
 EP2  H21   C21   C31   118.61  3.000
 EP2  H21   C21   O21   115.57  3.000
 EP2  C31   C21   O21    58.44  3.000
 EP2  H21   C21   C11   117.36  3.000
 EP2  C31   C21   C11   117.80  3.000
 EP2  O21   C21   C11   115.59  3.000
 EP2  C31   O21   C21    63.09  3.000
 EP2  H31   C31   C41   117.25  3.000
 EP2  H31   C31   O21   115.50  3.000
 EP2  C41   C31   O21   115.80  3.000
 EP2  H31   C31   C21   118.41  3.000
 EP2  C41   C31   C21   118.06  3.000
 EP2  O21   C31   C21    58.47  3.000
 EP2  N3    C41   O41   124.19  3.000
 EP2  O41   C41   C31   121.93  3.000
 EP2  N3    C41   C31   113.88  3.000
 EP2  H3    N3    CA3   118.00  3.000
 EP2  H3    N3    C41   118.76  3.000
 EP2  CA3   N3    C41   122.11  3.000
 EP2  HA4   CA3   CB2   109.78  3.000
 EP2  HA4   CA3   C3    109.65  3.000
 EP2  CB2   CA3   C3    110.04  3.000
 EP2  HA4   CA3   N3    107.73  3.000
 EP2  CB2   CA3   N3    109.45  3.000
 EP2  C3    CA3   N3    110.14  3.000
 EP2  N4    C3    O3    122.54  3.000
 EP2  N4    C3    CA3   116.86  3.000
 EP2  O3    C3    CA3   120.59  3.000
 EP2  HB32  CB2   HB22  105.44  3.000
 EP2  HB32  CB2   CG1   109.23  3.000
 EP2  HB22  CB2   CG1   109.94  3.000
 EP2  HB32  CB2   CA3   109.52  3.000
 EP2  HB22  CB2   CA3   108.22  3.000
 EP2  CG1   CB2   CA3   114.12  3.000
 EP2  HG1   CG1   CD21  108.29  3.000
 EP2  HG1   CG1   CD11  107.94  3.000
 EP2  CD21  CG1   CD11  110.35  3.000
 EP2  HG1   CG1   CB2   108.46  3.000
 EP2  CD21  CG1   CB2   111.73  3.000
 EP2  CD11  CG1   CB2   109.97  3.000
 EP2  HD16  CD11  HD15  107.81  3.000
 EP2  HD16  CD11  HD14  107.82  3.000
 EP2  HD15  CD11  HD14  107.61  3.000
 EP2  HD16  CD11  CG1   111.50  3.000
 EP2  HD15  CD11  CG1   111.05  3.000
 EP2  HD14  CD11  CG1   110.88  3.000
 EP2  HD26  CD21  HD25  107.60  3.000
 EP2  HD26  CD21  HD24  107.66  3.000
 EP2  HD25  CD21  HD24  107.18  3.000
 EP2  HD26  CD21  CG1   110.59  3.000
 EP2  HD25  CD21  CG1   110.85  3.000
 EP2  HD24  CD21  CG1   112.75  3.000
 EP2  CD    N4    CA4   112.65  3.000
 EP2  CD    N4    C3    127.41  3.000
 EP2  CA4   N4    C3    119.78  3.000
 EP2  HA5   CA4   CB3   110.42  3.000
 EP2  HA5   CA4   C4    109.68  3.000
 EP2  CB3   CA4   C4    110.42  3.000
 EP2  HA5   CA4   N4    109.77  3.000
 EP2  CB3   CA4   N4    103.29  3.000
 EP2  C4    CA4   N4    113.12  3.000
 EP2  OXT1  C4    O4    127.57  3.000
 EP2  OXT1  C4    CA4   115.24  3.000
 EP2  O4    C4    CA4   117.07  3.000
 EP2  HB33  CB3   HB23  107.68  3.000
 EP2  HB33  CB3   CG2   113.41  3.000
 EP2  HB23  CB3   CG2   109.25  3.000
 EP2  HB33  CB3   CA4   112.07  3.000
 EP2  HB23  CB3   CA4   110.07  3.000
 EP2  CG2   CB3   CA4   104.34  3.000
 EP2  HG3   CG2   HG2   108.07  3.000
 EP2  HG3   CG2   CD    109.89  3.000
 EP2  HG2   CG2   CD    112.23  3.000
 EP2  HG3   CG2   CB3   110.76  3.000
 EP2  HG2   CG2   CB3   113.29  3.000
 EP2  CD    CG2   CB3   102.54  3.000
 EP2  HD3   CD    HD2   107.92  3.000
 EP2  HD3   CD    CG2   110.86  3.000
 EP2  HD2   CD    CG2   112.32  3.000
 EP2  HD3   CD    N4    111.31  3.000
 EP2  HD2   CD    N4    111.94  3.000
 EP2  CG2   CD    N4    102.50  3.000
 EP2  C21   C11   O11   122.03  3.000
 EP2  C21   C11   N2    114.35  3.000
 EP2  O11   C11   N2    123.61  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
 EP2  CONST_01  CA4   N4    C3   CA3   180.00   0.0  0
 EP2  CONST_02  CD    N4    C3   CA3     0.00   0.0  0
 EP2  CONST_03  CA4   N4    C3   O3      0.00   0.0  0
 EP2  CONST_04  CD    N4    C3   O3    180.00   0.0  0
 EP2  CONST_05  C21   C11   N2   CA2   180.00   0.0  0
 EP2  CONST_06  CA3   N3    C41  C31   180.00   0.0  0
 EP2  CONST_07  H2    N2    C11  C21     0.00   0.0  0
 EP2  CONST_08  H3    N3    C41  C31     0.00   0.0  0
 EP2  CONST_09  CA1   C1    N    CA    180.00   0.0  0
 EP2  CONST_10  O1    C1    N    CA      0.00   0.0  0
 EP2  CONST_11  CA2   C2    N1   CA1   180.00   0.0  0
 EP2  CONST_12  O2    C2    N1   CA1     0.00   0.0  0
 EP2  CONST_13  O11   C11   N2   CA2     0.00   0.0  0
 EP2  CONST_14  CA3   N3    C41  O41     0.00   0.0  0
 EP2  CONST_15  H     N     C1   CA1     0.00   0.0  0
 EP2  CONST_16  H1    N1    C2   CA2     0.00   0.0  0
 EP2  Var_01    CB3   CG2   CD   N4    -36.13  30.0  1
 EP2  Var_02    CG2   CD    N4   CA4    23.19  30.0  1
 EP2  Var_03    C41   C31   O21  C21   108.44  30.0  1
 EP2  Var_04    O21   C21   C11  N2    151.08  30.0  3
 EP2  Var_05    N3    C41   C31  C21  -141.27  30.0  3
 EP2  Var_06    CA    C     OXT  CB    179.62  30.0  3
 EP2  Var_07    N     CA    C    OXT   178.15  30.0  2
 EP2  Var_08    N1    CA1   C1   N     171.94  30.0  1
 EP2  Var_09    C1    N     CA   C    -176.12  30.0  1
 EP2  Var_10    C2    N1    CA1  C1   -175.88  30.0  1
 EP2  Var_11    CD1   CG    CB1  CA2    61.76  30.0  3
 EP2  Var_12    CD11  CG1   CB2  CA3   168.34  30.0  3
 EP2  Var_13    HB1   CB    OXT  C     -61.93  30.0  3
 EP2  Var_14    HD11  CD1   CG   CB1   178.15  30.0  3
 EP2  Var_15    HD21  CD2   CG   CB1    56.81  30.0  3
 EP2  Var_16    HD14  CD11  CG1  CB2    61.86  30.0  3
 EP2  Var_17    HD24  CD21  CG1  CB2    57.07  30.0  3

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
 EP2  chir_01  CA2  N2   C2   CB1  positiv
 EP2  chir_04  CA3  N3   C3   CB2  positiv
 EP2  chir_05  CA4  N4   C4   CB3  positiv
 EP2  chir_06  C21  C11  O21  C31  both
 EP2  chir_07  C31  O21  C21  C41  both

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
 EP2  plan-1  N     0.020
 EP2  plan-1  CA    0.020
 EP2  plan-1  CA1   0.020
 EP2  plan-1  C1    0.020
 EP2  plan-1  O1    0.020
 EP2  plan-1  H     0.020
 EP2  plan-2  CA4   0.020
 EP2  plan-2  C4    0.020
 EP2  plan-2  O4    0.020
 EP2  plan-2  OXT1  0.020
 EP2  plan-3  OXT   0.020
 EP2  plan-3  CA    0.020
 EP2  plan-3  C     0.020
 EP2  plan-3  O     0.020
 EP2  plan-4  N1    0.020
 EP2  plan-4  CA1   0.020
 EP2  plan-4  CA2   0.020
 EP2  plan-4  C2    0.020
 EP2  plan-4  O2    0.020
 EP2  plan-4  H1    0.020
 EP2  plan-5  C31   0.020
 EP2  plan-5  C41   0.020
 EP2  plan-5  O41   0.020
 EP2  plan-5  N3    0.020
 EP2  plan-5  CA3   0.020
 EP2  plan-5  H3    0.020
 EP2  plan-6  CA3   0.020
 EP2  plan-6  C3    0.020
 EP2  plan-6  O3    0.020
 EP2  plan-6  N4    0.020
 EP2  plan-6  CA4   0.020
 EP2  plan-6  CD    0.020
 EP2  plan-7  N2    0.020
 EP2  plan-7  CA2   0.020
 EP2  plan-7  O11   0.020
 EP2  plan-7  C21   0.020
 EP2  plan-7  H2    0.020
 EP2  plan-7  C11   0.020

