# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 20:20:02 2021
#   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  82  41  .  2022-03-18  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.423  14.6557  21.6693  69.4477
 EP2  OXT   O  O2    0  -0.441  15.8476  20.9263  69.1882
 EP2  N     N  NH1   0  -0.619  18.1745  19.9465  68.2347
 EP2  CA    C  CH2   0  -0.400  18.0753  20.2740  69.6271
 EP2  C     C  C     0   0.576  16.8781  21.1319  69.9862
 EP2  O     O  O     0  -0.455  16.8654  21.8764  70.9339
 EP2  N1    N  NH1   0  -0.652  18.8329  19.1471  65.6517
 EP2  CA1   C  CH2   0  -0.396  18.3410  20.4813  65.8654
 EP2  C1    C  C     0   0.532  18.3131  20.9169  67.3204
 EP2  O1    O  O     0  -0.491  18.3661  22.0981  67.6265
 EP2  N2    N  NH1   0  -0.635  21.8621  17.2967  65.1614
 EP2  CA2   C  CH1   0  -0.200  20.4966  17.3878  65.6079
 EP2  C2    C  C     0   0.563  20.1279  18.8494  65.8618
 EP2  O2    O  O     0  -0.467  20.9285  19.6609  66.2880
 EP2  CB1   C  CH2   0  -0.455  20.3019  16.5986  66.9038
 EP2  CG    C  CH1   0  -0.241  20.5995  15.1003  66.8075
 EP2  CD1   C  CH3   0  -0.651  20.3641  14.4553  68.1697
 EP2  CD2   C  CH3   0  -0.666  19.7643  14.4151  65.7318
 EP2  O11   O  O     0  -0.459  21.5330  18.5239  63.2928
 EP2  C21   C  CH1   0   0.295  23.7648  17.7646  63.7530
 EP2  O21   O  O2    0  -0.339  24.4403  16.9976  64.3872
 EP2  C31   C  CH1   0  -0.709  24.2812  18.6467  62.6523
 EP2  C41   C  C     0   0.558  25.7420  18.4088  62.3331
 EP2  O41   O  O     0  -0.483  26.0990  17.7923  61.3413
 EP2  N3    N  NH1   0  -0.625  26.6092  18.9426  63.2023
 EP2  CA3   C  CH1   0  -0.180  28.0338  18.8177  63.0259
 EP2  C3    C  C     0   0.585  28.4448  17.3460  62.9902
 EP2  O3    O  O     0  -0.487  27.8608  16.4946  63.6423
 EP2  CB2   C  CH2   0  -0.460  28.7948  19.5807  64.1208
 EP2  CG1   C  CH1   0  -0.238  28.8933  18.9573  65.5169
 EP2  CD11  C  CH3   0  -0.654  29.7683  19.8547  66.3879
 EP2  CD21  C  CH3   0  -0.693  27.5436  18.7249  66.1897
 EP2  N4    N  NT    0  -0.479  29.5158  17.0355  62.2392
 EP2  CA4   C  CH1   0  -0.178  29.9569  15.6574  62.1804
 EP2  C4    C  C     0   0.549  30.4936  15.1488  63.5034
 EP2  O4    O  O     0  -0.446  30.4461  13.9890  63.8293
 EP2  CB3   C  CH2   0  -0.495  31.0497  15.6759  61.0984
 EP2  CG2   C  CH2   0  -0.469  31.5729  17.1070  61.1268
 EP2  CD    C  CH2   0  -0.287  30.3273  17.9330  61.4213
 EP2  OXT1  O  OH1   0  -0.579  31.0735  16.0943  64.2257
 EP2  HB1   H  HCH3  0   0.240  14.2506  21.4402  70.4330
 EP2  HB2   H  HCH3  0   0.241  14.8323  22.7419  69.3717
 EP2  HB3   H  HCH3  0   0.252  13.9440  21.3662  68.6858
 EP2  H     H  HNH1  0   0.407  18.0486  18.9914  67.9434
 EP2  HA1   H  HCH2  0   0.305  17.9993  19.3440  70.1929
 EP2  HA2   H  HCH2  0   0.282  18.9700  20.7876  69.9811
 EP2  H1    H  HNH1  0   0.416  18.2321  18.4764  65.2008
 EP2  HA21  H  HCH2  0   0.277  18.9249  21.2165  65.3093
 EP2  HA3   H  HCH2  0   0.301  17.3195  20.5273  65.4860
 EP2  H2    H  HNH1  0   0.414  22.5494  16.8499  65.7490
 EP2  HA    H  HCH1  0   0.286  19.8382  16.9838  64.8322
 EP2  HB21  H  HCH2  0   0.257  20.9208  17.0465  67.6879
 EP2  HB31  H  HCH2  0   0.248  19.2621  16.7257  67.2209
 EP2  HG    H  HCH1  0   0.226  21.6578  14.9631  66.5575
 EP2  HD11  H  HCH3  0   0.232  20.6233  13.3961  68.1509
 EP2  HD12  H  HCH3  0   0.229  20.9635  14.9319  68.9472
 EP2  HD13  H  HCH3  0   0.218  19.3148  14.5355  68.4641
 EP2  HD21  H  HCH3  0   0.220  18.6977  14.5898  65.8933
 EP2  HD22  H  HCH3  0   0.233  20.0113  14.7633  64.7281
 EP2  HD23  H  HCH3  0   0.236  19.9287  13.3368  65.7467
 EP2  H21   H  HCH1  0   0.319  24.1068  19.6878  62.9456
 EP2  H31   H  HCH1  0   0.322  23.6796  18.4860  61.7560
 EP2  H3    H  HNH1  0   0.410  26.2650  19.4299  64.0132
 EP2  HA4   H  HCH1  0   0.284  28.2966  19.2814  62.0704
 EP2  HB22  H  HCH2  0   0.253  29.8099  19.7512  63.7539
 EP2  HB32  H  HCH2  0   0.249  28.3464  20.5780  64.1971
 EP2  HG1   H  HCH1  0   0.232  29.3983  17.9909  65.4276
 EP2  HD14  H  HCH3  0   0.226  30.7409  20.0370  65.9273
 EP2  HD15  H  HCH3  0   0.216  29.2933  20.8246  66.5547
 EP2  HD16  H  HCH3  0   0.229  29.9428  19.4012  67.3646
 EP2  HD24  H  HCH3  0   0.232  27.6844  18.3796  67.2157
 EP2  HD25  H  HCH3  0   0.213  26.9639  19.6512  66.2399
 EP2  HD26  H  HCH3  0   0.246  26.9485  17.9734  65.6719
 EP2  HA5   H  HCH1  0   0.296  29.1393  14.9928  61.8957
 EP2  HB23  H  HCH2  0   0.271  31.8221  14.9257  61.2638
 EP2  HB33  H  HCH2  0   0.266  30.5878  15.4578  60.1346
 EP2  HG2   H  HCH2  0   0.249  32.3098  17.2366  61.9204
 EP2  HG3   H  HCH2  0   0.260  32.0405  17.4004  60.1883
 EP2  HD2   H  HCH2  0   0.251  29.8009  18.1993  60.5004
 EP2  HD3   H  HCH2  0   0.261  30.5718  18.8543  61.9485
 EP2  HXT   H  HOH1  0   0.483  31.4300  15.7158  65.0436
 EP2  C11   C  C     0   0.506  22.2634  17.9025  64.0447

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  1.428  0.020  1.428
 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  1.319  0.020  1.319
 EP2  N     CA    single  1.458  0.019  1.458
 EP2  N     H     single  0.860  0.020  0.860
 EP2  N     C1    single  1.340  0.020  1.340
 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  1.438  0.020  1.438
 EP2  N1    H1    single  0.860  0.020  1.020
 EP2  N1    C2    single  1.345  0.020  1.345
 EP2  CA1   C1    single  1.519  0.020  1.519
 EP2  CA1   HA21  single  0.970  0.020  1.090
 EP2  CA1   HA3   single  0.970  0.020  1.090
 EP2  C1    O1    double  1.221  0.020  1.221
 EP2  N2    CA2   single  1.440  0.020  1.440
 EP2  N2    H2    single  0.860  0.020  1.020
 EP2  N2    C11   single  1.332  0.020  1.332
 EP2  CA2   C2    single  1.529  0.020  1.529
 EP2  CA2   CB1   single  1.530  0.020  1.530
 EP2  CA2   HA    single  0.970  0.020  1.090
 EP2  C2    O2    double  1.217  0.020  1.217
 EP2  CB1   CG    single  1.531  0.020  1.531
 EP2  CB1   HB21  single  0.970  0.020  1.090
 EP2  CB1   HB31  single  0.970  0.020  1.090
 EP2  CG    CD1   single  1.526  0.020  1.526
 EP2  CG    CD2   single  1.525  0.020  1.525
 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  1.339  0.020  1.339
 EP2  CA3   C3    single  1.528  0.020  1.528
 EP2  CA3   CB2   single  1.536  0.020  1.536
 EP2  CA3   HA4   single  0.970  0.020  1.090
 EP2  C3    O3    double  1.221  0.020  1.221
 EP2  C3    N4    single  1.344  0.020  1.344
 EP2  CB2   CG1   single  1.532  0.020  1.532
 EP2  CB2   HB22  single  0.970  0.020  1.090
 EP2  CB2   HB32  single  0.970  0.020  1.090
 EP2  CG1   CD11  single  1.526  0.020  1.526
 EP2  CG1   CD21  single  1.526  0.020  1.526
 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  1.448  0.020  1.448
 EP2  N4    CD    single  1.461  0.020  1.461
 EP2  CA4   C4    single  1.516  0.020  1.516
 EP2  CA4   CB3   single  1.538  0.020  1.538
 EP2  CA4   HA5   single  0.970  0.020  1.090
 EP2  C4    O4    double  1.206  0.020  1.206
 EP2  C4    OXT1  single  1.324  0.020  1.324
 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  1.523  0.020  1.523
 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  OXT1  HXT   single  0.850  0.020  0.980
 EP2  O11   C11   double  1.219  0.020  1.219
 EP2  C11   C21   single  1.536  0.020  1.536
 EP2  C21   O21   single  1.203  0.020  1.203
 EP2  C21   C31   single  1.502  0.020  1.502
 EP2  C21   H21   single  0.970  0.020  1.090
 EP2  O21   C31   single  2.399  0.020  2.399
 EP2  C31   C41   single  1.514  0.020  1.514
 EP2  C31   H31   single  0.970  0.020  1.090
 EP2  C41   O41   double  1.221  0.020  1.221

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   109.39  3.000
 EP2  HB3   CB    HB1   109.40  3.000
 EP2  HB2   CB    HB1   109.29  3.000
 EP2  HB3   CB    OXT   105.92  3.000
 EP2  HB2   CB    OXT   111.36  3.000
 EP2  HB1   CB    OXT   111.42  3.000
 EP2  C     OXT   CB    117.44  3.000
 EP2  H     N     C1    120.17  3.000
 EP2  C1    N     CA    120.28  3.000
 EP2  H     N     CA    114.00  3.000
 EP2  HA2   CA    HA1   106.87  3.000
 EP2  HA2   CA    C     107.72  3.000
 EP2  HA1   CA    C     107.73  3.000
 EP2  HA2   CA    N     111.47  3.000
 EP2  HA1   CA    N     108.28  3.000
 EP2  C     CA    N     111.00  2.800
 EP2  O     C     CA    120.80  1.700
 EP2  O     C     OXT   124.30  3.000
 EP2  CA    C     OXT   120.80  1.700
 EP2  H1    N1    C2    119.79  3.000
 EP2  C2    N1    CA1   120.76  3.000
 EP2  H1    N1    CA1   118.71  3.000
 EP2  HA3   CA1   HA21  107.19  3.000
 EP2  HA3   CA1   C1    107.69  3.000
 EP2  HA21  CA1   C1    107.74  3.000
 EP2  HA3   CA1   N1    107.93  3.000
 EP2  HA21  CA1   N1    111.49  3.000
 EP2  C1    CA1   N1    114.50  3.000
 EP2  O1    C1    CA1   121.10  3.000
 EP2  O1    C1    N     122.26  3.000
 EP2  CA1   C1    N     116.59  3.000
 EP2  H2    N2    C11   118.98  3.000
 EP2  C11   N2    CA2   121.13  3.000
 EP2  H2    N2    CA2   119.58  3.000
 EP2  HA    CA2   CB1   109.47  3.000
 EP2  HA    CA2   C2    109.00  3.000
 EP2  CB1   CA2   C2    108.78  3.000
 EP2  HA    CA2   N2    109.11  3.000
 EP2  CB1   CA2   N2    110.54  3.000
 EP2  C2    CA2   N2    109.92  3.000
 EP2  O2    C2    CA2   122.48  3.000
 EP2  O2    C2    N1    122.71  3.000
 EP2  CA2   C2    N1    114.70  3.000
 EP2  HB31  CB1   HB21  106.38  3.000
 EP2  HB31  CB1   CG    108.46  3.000
 EP2  HB21  CB1   CG    109.61  3.000
 EP2  HB31  CB1   CA2   107.85  3.000
 EP2  HB21  CB1   CA2   108.89  3.000
 EP2  CG    CB1   CA2   115.28  3.000
 EP2  HG    CG    CD2   108.16  3.000
 EP2  HG    CG    CD1   107.44  3.000
 EP2  CD2   CG    CD1   110.82  3.000
 EP2  HG    CG    CB1   108.95  3.000
 EP2  CD2   CG    CB1   112.20  3.000
 EP2  CD1   CG    CB1   109.13  3.000
 EP2  HD13  CD1   HD12  107.66  3.000
 EP2  HD13  CD1   HD11  107.71  3.000
 EP2  HD12  CD1   HD11  107.81  3.000
 EP2  HD13  CD1   CG    110.96  3.000
 EP2  HD12  CD1   CG    111.52  3.000
 EP2  HD11  CD1   CG    111.01  3.000
 EP2  HD23  CD2   HD22  107.10  3.000
 EP2  HD23  CD2   HD21  107.65  3.000
 EP2  HD22  CD2   HD21  107.81  3.000
 EP2  HD23  CD2   CG    110.62  3.000
 EP2  HD22  CD2   CG    112.44  3.000
 EP2  HD21  CD2   CG    111.01  3.000
 EP2  H21   C21   C31    29.56  3.000
 EP2  H21   C21   O21   133.69  3.000
 EP2  C31   C21   O21   124.59  3.000
 EP2  H21   C21   C11    98.57  3.000
 EP2  C31   C21   C11   115.00  3.000
 EP2  O21   C21   C11   120.41  3.000
 EP2  C31   O21   C21    31.03  3.000
 EP2  H31   C31   C41   109.61  3.000
 EP2  H31   C31   O21   121.96  3.000
 EP2  C41   C31   O21    88.88  3.000
 EP2  H31   C31   C21   109.01  3.000
 EP2  C41   C31   C21   113.20  3.000
 EP2  O21   C31   C21    24.38  3.000
 EP2  N3    C41   O41   122.63  3.000
 EP2  O41   C41   C31   122.18  3.000
 EP2  N3    C41   C31   115.18  3.000
 EP2  H3    N3    CA3   118.59  3.000
 EP2  H3    N3    C41   119.63  3.000
 EP2  CA3   N3    C41   121.76  3.000
 EP2  HA4   CA3   CB2   107.03  3.000
 EP2  HA4   CA3   C3    108.86  3.000
 EP2  CB2   CA3   C3    111.21  3.000
 EP2  HA4   CA3   N3    107.91  3.000
 EP2  CB2   CA3   N3    111.06  3.000
 EP2  C3    CA3   N3    110.62  3.000
 EP2  N4    C3    O3    121.21  3.000
 EP2  N4    C3    CA3   116.72  3.000
 EP2  O3    C3    CA3   122.03  3.000
 EP2  HB32  CB2   HB22  105.15  3.000
 EP2  HB32  CB2   CG1   109.46  3.000
 EP2  HB22  CB2   CG1   108.04  3.000
 EP2  HB32  CB2   CA3   107.39  3.000
 EP2  HB22  CB2   CA3   107.35  3.000
 EP2  CG1   CB2   CA3   118.63  3.000
 EP2  HG1   CG1   CD21  108.05  3.000
 EP2  HG1   CG1   CD11  107.54  3.000
 EP2  CD21  CG1   CD11  110.18  3.000
 EP2  HG1   CG1   CB2   108.35  3.000
 EP2  CD21  CG1   CB2   114.01  3.000
 EP2  CD11  CG1   CB2   108.52  3.000
 EP2  HD16  CD11  HD15  107.57  3.000
 EP2  HD16  CD11  HD14  107.74  3.000
 EP2  HD15  CD11  HD14  107.68  3.000
 EP2  HD16  CD11  CG1   110.99  3.000
 EP2  HD15  CD11  CG1   111.08  3.000
 EP2  HD14  CD11  CG1   111.60  3.000
 EP2  HD26  CD21  HD25  108.45  3.000
 EP2  HD26  CD21  HD24  107.39  3.000
 EP2  HD25  CD21  HD24  107.05  3.000
 EP2  HD26  CD21  CG1   112.25  3.000
 EP2  HD25  CD21  CG1   111.10  3.000
 EP2  HD24  CD21  CG1   110.39  3.000
 EP2  CD    N4    CA4   113.13  3.000
 EP2  CD    N4    C3    127.85  3.000
 EP2  CA4   N4    C3    119.02  3.000
 EP2  HA5   CA4   CB3   110.87  3.000
 EP2  HA5   CA4   C4    106.78  3.000
 EP2  CB3   CA4   C4    111.50  3.000
 EP2  HA5   CA4   N4    111.22  3.000
 EP2  CB3   CA4   N4    103.50  3.000
 EP2  C4    CA4   N4    113.06  3.000
 EP2  OXT1  C4    O4    123.84  3.000
 EP2  OXT1  C4    CA4   113.07  3.000
 EP2  O4    C4    CA4   123.01  3.000
 EP2  HB33  CB3   HB23  107.26  3.000
 EP2  HB33  CB3   CG2   110.46  3.000
 EP2  HB23  CB3   CG2   113.61  3.000
 EP2  HB33  CB3   CA4   108.56  3.000
 EP2  HB23  CB3   CA4   112.87  3.000
 EP2  CG2   CB3   CA4   104.01  3.000
 EP2  HG3   CG2   HG2   107.76  3.000
 EP2  HG3   CG2   CD    111.82  3.000
 EP2  HG2   CG2   CD    110.33  3.000
 EP2  HG3   CG2   CB3   112.60  3.000
 EP2  HG2   CG2   CB3   110.92  3.000
 EP2  CD    CG2   CB3   103.42  3.000
 EP2  HD3   CD    HD2   108.05  3.000
 EP2  HD3   CD    CG2   111.63  3.000
 EP2  HD2   CD    CG2   111.27  3.000
 EP2  HD3   CD    N4    111.92  3.000
 EP2  HD2   CD    N4    110.71  3.000
 EP2  CG2   CD    N4    103.26  3.000
 EP2  HXT   OXT1  C4    110.05  3.000
 EP2  C21   C11   O11   120.97  3.000
 EP2  C21   C11   N2    114.39  3.000
 EP2  O11   C11   N2    124.64  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  HXT   OXT1  C4   CA4   180.00   0.0  0
 EP2  CONST_10  CA1   C1    N    CA    180.00   0.0  0
 EP2  CONST_11  O1    C1    N    CA      0.00   0.0  0
 EP2  CONST_12  CA2   C2    N1   CA1   180.00   0.0  0
 EP2  CONST_13  O2    C2    N1   CA1     0.00   0.0  0
 EP2  CONST_14  O11   C11   N2   CA2     0.00   0.0  0
 EP2  CONST_15  CA3   N3    C41  O41     0.00   0.0  0
 EP2  CONST_16  H     N     C1   CA1     0.00   0.0  0
 EP2  CONST_17  H1    N1    C2   CA2     0.00   0.0  0
 EP2  Var_01    CB3   CG2   CD   N4     31.11  30.0  1
 EP2  Var_02    CG2   CD    N4   CA4   -15.39  30.0  1
 EP2  Var_03    C41   C31   O21  C21  -176.04  30.0  1
 EP2  Var_04    O21   C21   C11  N2     10.76  30.0  3
 EP2  Var_05    N3    C41   C31  C21   -77.05  30.0  3
 EP2  Var_06    CA    C     OXT  CB    179.11  30.0  3
 EP2  Var_07    N     CA    C    OXT    29.88  30.0  1
 EP2  Var_08    N1    CA1   C1   N     -27.68  30.0  1
 EP2  Var_09    C1    N     CA   C      61.50  30.0  1
 EP2  Var_10    C2    N1    CA1  C1    -68.98  30.0  1
 EP2  Var_11    CD1   CG    CB1  CA2   179.89  30.0  3
 EP2  Var_12    CD11  CG1   CB2  CA3   176.28  30.0  3
 EP2  Var_13    HB1   CB    OXT  C     -61.68  30.0  3
 EP2  Var_14    HD11  CD1   CG   CB1  -176.70  30.0  3
 EP2  Var_15    HD21  CD2   CG   CB1   -55.37  30.0  3
 EP2  Var_16    HD14  CD11  CG1  CB2   -54.49  30.0  3
 EP2  Var_17    HD24  CD21  CG1  CB2  -174.05  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-2  HXT   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

