# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 22:53:01 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: N-acetyl-L-valyl-O-benzyl-L-threonyl-N-[(1S)-2-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(C)=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
 0E3  0E3  N-acetyl-L-valyl-O-benzyl-L-threonyl-N-[(1S)-2-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-leucinamide  peptide  93  44  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0E3
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
 0E3  C     C  C     0   0.523   6.5421  -0.7622  -2.7303
 0E3  O     O  O     0  -0.510   7.1545  -1.8088  -2.5576
 0E3  CH3   C  CH3   0  -0.776   6.6826   0.0423  -3.9983
 0E3  N     N  NH1   0  -0.632   5.7134  -0.2406  -1.8109
 0E3  CA    C  CH1   0  -0.183   5.4867  -0.8299  -0.5139
 0E3  C1    C  C     0   0.559   4.0875  -0.4089  -0.0610
 0E3  O1    O  O     0  -0.467   3.6338   0.6801  -0.3590
 0E3  CB    C  CH1   0  -0.233   6.5821  -0.4251   0.5029
 0E3  CG1   C  CH3   0  -0.663   6.6739   1.0810   0.7151
 0E3  CG2   C  CH3   0  -0.678   6.4413  -1.1608   1.8313
 0E3  N1    N  NH1   0  -0.645   3.4665  -1.3142   0.7145
 0E3  CA1   C  CH1   0  -0.233   2.1303  -1.2507   1.2471
 0E3  C2    C  C     0   0.583   1.0702  -1.4475   0.1541
 0E3  O2    O  O     0  -0.466   1.3188  -1.3492  -1.0318
 0E3  CB1   C  CH1   0   0.060   1.7654  -0.0351   2.1212
 0E3  OG1   O  O2    0  -0.464   1.3135   1.0108   1.2980
 0E3  CG21  C  CH3   0  -0.689   2.8919   0.3860   3.0493
 0E3  N2    N  NH1   0  -0.636  -0.1379  -1.7648   0.6516
 0E3  CA2   C  CH1   0  -0.245  -1.3446  -1.9175  -0.1197
 0E3  C3    C  C     0   0.579  -2.4899  -1.2716   0.6550
 0E3  O3    O  O     0  -0.480  -2.4740  -1.2082   1.8744
 0E3  CB2   C  CH2   0  -0.395  -1.7052  -3.3944  -0.3526
 0E3  CG    C  CH1   0  -0.239  -0.7367  -4.1674  -1.2477
 0E3  CD1   C  CH3   0  -0.650  -1.0582  -5.6577  -1.1757
 0E3  CD2   C  CH3   0  -0.661  -0.7860  -3.6770  -2.6901
 0E3  C4    C  CH2   0  -0.211   0.3642   1.8606   1.8959
 0E3  C11   C  CR6   0   0.075  -0.1087   2.8296   0.8515
 0E3  C21   C  CR16  0  -0.275  -0.7209   2.3602  -0.3092
 0E3  C31   C  CR16  0  -0.246  -1.1438   3.2438  -1.2901
 0E3  C41   C  CR16  0  -0.261  -0.9642   4.6126  -1.1226
 0E3  C5    C  CR16  0  -0.245  -0.3576   5.0886   0.0300
 0E3  C6    C  CR16  0  -0.310   0.0710   4.1986   1.0091
 0E3  CD21  C  C     0   0.566  -4.9451   3.2222  -0.7865
 0E3  NAH   N  NC1   0  -0.625  -4.6287   4.2548   0.0082
 0E3  CAE   C  CH2   0  -0.263  -3.8356   3.9080   1.1687
 0E3  CD11  C  CH2   0  -0.476  -4.0619   2.3983   1.2848
 0E3  CG3   C  CH1   0  -0.402  -4.3979   1.9602  -0.1406
 0E3  CB3   C  CH2   0  -0.457  -5.3514   0.7819  -0.2494
 0E3  CA3   C  CH1   0  -0.226  -4.7894  -0.4663   0.4389
 0E3  N3    N  NH1   0  -0.621  -3.5093  -0.8342  -0.1026
 0E3  C7    C  C     0   0.423  -5.7680  -1.6365   0.3782
 0E3  O4    O  O     0  -0.382  -5.4356  -2.7072  -0.0705
 0E3  CMK   C  CH3   0  -0.794  -7.1485  -1.3782   0.9093
 0E3  H1    H  HCH3  0   0.263   6.5812  -0.6136  -4.8618
 0E3  H2    H  HCH3  0   0.249   5.9578   0.8495  -4.0851
 0E3  H3    H  HCH3  0   0.268   7.6823   0.4771  -4.0359
 0E3  H     H  HNH1  0   0.398   5.2516   0.6351  -2.0024
 0E3  HA    H  HCH1  0   0.274   5.5249  -1.9169  -0.6275
 0E3  HB    H  HCH1  0   0.245   7.5197  -0.7572   0.0468
 0E3  HG11  H  HCH3  0   0.224   5.7920   1.4798   1.2187
 0E3  HG12  H  HCH3  0   0.233   7.5376   1.3164   1.3380
 0E3  HG13  H  HCH3  0   0.229   6.7951   1.6191  -0.2257
 0E3  HG21  H  HCH3  0   0.229   5.5751  -0.8215   2.4013
 0E3  HG22  H  HCH3  0   0.230   6.3505  -2.2398   1.6897
 0E3  HG23  H  HCH3  0   0.240   7.3233  -0.9895   2.4491
 0E3  H4    H  HNH1  0   0.406   3.9242  -2.2030   0.8298
 0E3  HA1   H  HCH1  0   0.302   2.0676  -2.1111   1.9182
 0E3  HB1   H  HCH1  0   0.217   0.9328  -0.3785   2.7532
 0E3  HG24  H  HCH3  0   0.238   3.7318   0.8088   2.4994
 0E3  HG25  H  HCH3  0   0.245   2.5424   1.1353   3.7602
 0E3  HG26  H  HCH3  0   0.235   3.2525  -0.4666   3.6264
 0E3  H5    H  HNH1  0   0.397  -0.2469  -1.8566   1.6505
 0E3  HA2   H  HCH1  0   0.279  -1.2087  -1.4094  -1.0770
 0E3  HB2   H  HCH2  0   0.237  -1.7645  -3.8804   0.6263
 0E3  HB3   H  HCH2  0   0.234  -2.7099  -3.4517  -0.7836
 0E3  HG    H  HCH1  0   0.226   0.2804  -4.0280  -0.8679
 0E3  HD11  H  HCH3  0   0.214  -2.0737  -5.8576  -1.5258
 0E3  HD12  H  HCH3  0   0.227  -0.3747  -6.2386  -1.7968
 0E3  HD13  H  HCH3  0   0.225  -0.9797  -6.0331  -0.1539
 0E3  HD21  H  HCH3  0   0.211  -1.7880  -3.8036  -3.1076
 0E3  HD22  H  HCH3  0   0.232  -0.5146  -2.6251  -2.7768
 0E3  HD23  H  HCH3  0   0.228  -0.0932  -4.2408  -3.3170
 0E3  H2A   H  HCH2  0   0.211  -0.4846   1.2756   2.2811
 0E3  H3A   H  HCH2  0   0.221   0.7834   2.4104   2.7486
 0E3  H21   H  HCR6  0   0.249  -0.8647   1.2950  -0.4494
 0E3  H31   H  HCR6  0   0.258  -1.6145   2.8661  -2.1889
 0E3  H41   H  HCR6  0   0.255  -1.2976   5.3015  -1.8879
 0E3  H51   H  HCR6  0   0.256  -0.2124   6.1521   0.1697
 0E3  H6    H  HCR6  0   0.253   0.5511   4.5760   1.9043
 0E3  HN2   H  HNH1  0   0.404  -3.4568  -0.9825  -1.0996
 0E3  HA3   H  HCH1  0   0.300  -4.6512  -0.2433   1.5015
 0E3  HMK1  H  HCH3  0   0.280  -7.7528  -0.9044   0.1320
 0E3  HMK2  H  HCH3  0   0.275  -7.6331  -2.3118   1.1881
 0E3  HMK3  H  HCH3  0   0.262  -7.1404  -0.7032   1.7650
 0E3  HB11  H  HCH2  0   0.265  -6.3044   1.0442   0.2154
 0E3  HB21  H  HCH2  0   0.260  -5.5600   0.5646  -1.3003
 0E3  HG1   H  HCH1  0   0.287  -3.4707   1.7223  -0.6743
 0E3  HAE1  H  HCH2  0   0.251  -2.7821   4.1432   1.0059
 0E3  HAE2  H  HCH2  0   0.249  -4.1738   4.4505   2.0512
 0E3  HD14  H  HCH2  0   0.254  -3.1897   1.8874   1.6911
 0E3  HD15  H  HCH2  0   0.249  -4.9084   2.1990   1.9476
 0E3  HAH   H  HNC1  0   0.395  -4.7790   5.2103  -0.2765
 0E3  OAD   O  OC    0  -0.498  -5.5506   3.2829  -1.8455

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
 0E3  C     O     double    1.231  0.020  1.231
 0E3  C     CH3   single    1.508  0.020  1.508
 0E3  CH3   H1    single    0.970  0.020  1.090
 0E3  CH3   H2    single    0.970  0.020  1.090
 0E3  CH3   H3    single    0.970  0.020  1.090
 0E3  N     CA    single    1.458  0.019  1.458
 0E3  N     H     single    0.860  0.020  0.860
 0E3  CA    C1    single    1.530  0.020  1.530
 0E3  CA    CB    single    1.521  0.033  1.521
 0E3  CA    HA    single    0.970  0.020  0.970
 0E3  C1    O1    double    1.217  0.020  1.217
 0E3  CB    CG1   single    1.524  0.020  1.524
 0E3  CB    CG2   single    1.525  0.020  1.525
 0E3  CB    HB    single    0.970  0.020  1.090
 0E3  CG1   HG11  single    0.970  0.020  1.090
 0E3  CG1   HG12  single    0.970  0.020  1.090
 0E3  CG1   HG13  single    0.970  0.020  1.090
 0E3  CG2   HG21  single    0.970  0.020  1.090
 0E3  CG2   HG22  single    0.970  0.020  1.090
 0E3  CG2   HG23  single    0.970  0.020  1.090
 0E3  N1    CA1   single    1.440  0.020  1.440
 0E3  N1    H4    single    0.860  0.020  1.020
 0E3  CA1   C2    single    1.535  0.020  1.535
 0E3  CA1   CB1   single    1.541  0.020  1.541
 0E3  CA1   HA1   single    0.970  0.020  1.090
 0E3  C2    O2    double    1.216  0.020  1.216
 0E3  CB1   OG1   single    1.405  0.020  1.405
 0E3  CB1   CG21  single    1.519  0.020  1.519
 0E3  CB1   HB1   single    0.970  0.020  1.090
 0E3  CG21  HG24  single    0.970  0.020  1.090
 0E3  CG21  HG25  single    0.970  0.020  1.090
 0E3  CG21  HG26  single    0.970  0.020  1.090
 0E3  N2    CA2   single    1.440  0.020  1.440
 0E3  N2    H5    single    0.860  0.020  1.020
 0E3  CA2   C3    single    1.526  0.020  1.526
 0E3  CA2   CB2   single    1.538  0.020  1.538
 0E3  CA2   HA2   single    0.970  0.020  1.090
 0E3  C3    O3    double    1.221  0.020  1.221
 0E3  CB2   CG    single    1.529  0.020  1.529
 0E3  CB2   HB2   single    0.970  0.020  1.090
 0E3  CB2   HB3   single    0.970  0.020  1.090
 0E3  CG    CD1   single    1.526  0.020  1.526
 0E3  CG    CD2   single    1.524  0.020  1.524
 0E3  CG    HG    single    0.970  0.020  1.090
 0E3  CD1   HD11  single    0.970  0.020  1.090
 0E3  CD1   HD12  single    0.970  0.020  1.090
 0E3  CD1   HD13  single    0.970  0.020  1.090
 0E3  CD2   HD21  single    0.970  0.020  1.090
 0E3  CD2   HD22  single    0.970  0.020  1.090
 0E3  CD2   HD23  single    0.970  0.020  1.090
 0E3  C4    C11   single    1.501  0.020  1.501
 0E3  C4    H2A   single    0.970  0.020  1.090
 0E3  C4    H3A   single    0.970  0.020  1.090
 0E3  C11   C21   aromatic  1.394  0.020  1.394
 0E3  C11   C6    aromatic  1.390  0.020  1.390
 0E3  C21   C31   aromatic  1.386  0.020  1.386
 0E3  C21   H21   single    0.930  0.020  1.080
 0E3  C31   C41   aromatic  1.391  0.020  1.391
 0E3  C31   H31   aromatic  0.930  0.020  1.080
 0E3  C41   C5    aromatic  1.387  0.020  1.387
 0E3  C41   H41   aromatic  0.930  0.020  1.080
 0E3  C5    C6    aromatic  1.391  0.020  1.391
 0E3  C5    H51   aromatic  0.930  0.020  1.080
 0E3  C6    H6    single    0.930  0.020  1.080
 0E3  OAD   CD21  aromatic  1.221  0.020  1.221
 0E3  CD21  CG3   single    1.520  0.020  1.520
 0E3  CD21  NAH   aromatic  1.341  0.020  1.341
 0E3  NAH   HAH   single    0.860  0.020  1.020
 0E3  NAH   CAE   single    1.448  0.020  1.448
 0E3  CAE   HAE1  single    0.970  0.020  1.090
 0E3  CAE   HAE2  single    0.970  0.020  1.090
 0E3  CAE   CD11  single    1.531  0.020  1.531
 0E3  CD11  CG3   single    1.529  0.020  1.529
 0E3  CD11  HD14  single    0.970  0.020  1.090
 0E3  CD11  HD15  single    0.970  0.020  1.090
 0E3  CG3   CB3   single    1.520  0.020  1.520
 0E3  CG3   HG1   single    0.970  0.020  1.090
 0E3  CB3   CA3   single    1.532  0.020  1.532
 0E3  CB3   HB11  single    0.970  0.020  1.090
 0E3  CB3   HB21  single    0.970  0.020  1.090
 0E3  CA3   N3    single    1.438  0.020  1.438
 0E3  CA3   HA3   single    0.970  0.020  1.090
 0E3  CA3   C7    single    1.527  0.020  1.527
 0E3  N3    HN2   single    0.860  0.020  1.020
 0E3  C7    O4    double    1.208  0.020  1.208
 0E3  C7    CMK   single    1.502  0.020  1.502
 0E3  CMK   HMK1  single    0.970  0.020  1.090
 0E3  CMK   HMK2  single    0.970  0.020  1.090
 0E3  CMK   HMK3  single    0.970  0.020  1.090
 0E3  C     N     single    1.343  0.020  1.343
 0E3  C1    N1    single    1.344  0.020  1.344
 0E3  C2    N2    single    1.344  0.020  1.344
 0E3  OG1   C4    single    1.407  0.020  1.407
 0E3  C3    N3    single    1.343  0.020  1.343

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
 0E3  N     C     CH3   115.20  3.000
 0E3  N     C     O     122.94  3.000
 0E3  CH3   C     O     121.85  3.000
 0E3  H3    CH3   H2    108.18  3.000
 0E3  H3    CH3   H1    107.34  3.000
 0E3  H2    CH3   H1    108.75  3.000
 0E3  H3    CH3   C     109.08  3.000
 0E3  H2    CH3   C     113.61  3.000
 0E3  H1    CH3   C     109.68  3.000
 0E3  H     N     CA    114.00  3.000
 0E3  H     N     C     119.33  3.000
 0E3  CA    N     C     111.00  2.800
 0E3  HA    CA    CB    109.00  3.000
 0E3  HA    CA    C1    109.65  3.000
 0E3  CB    CA    C1    112.38  3.000
 0E3  HA    CA    N     110.00  3.000
 0E3  CB    CA    N     110.40  1.500
 0E3  C1    CA    N     107.31  3.000
 0E3  N1    C1    O1    124.88  3.000
 0E3  N1    C1    CA    114.08  3.000
 0E3  O1    C1    CA    120.99  3.000
 0E3  HB    CB    CG2   107.20  3.000
 0E3  HB    CB    CG1   107.85  3.000
 0E3  CG2   CB    CG1   111.17  3.000
 0E3  HB    CB    CA    104.66  3.000
 0E3  CG2   CB    CA    112.37  3.000
 0E3  CG1   CB    CA    113.11  3.000
 0E3  HG13  CG1   HG12  107.35  3.000
 0E3  HG13  CG1   HG11  107.92  3.000
 0E3  HG12  CG1   HG11  107.32  3.000
 0E3  HG13  CG1   CB    111.98  3.000
 0E3  HG12  CG1   CB    109.91  3.000
 0E3  HG11  CG1   CB    112.14  3.000
 0E3  HG23  CG2   HG22  107.21  3.000
 0E3  HG23  CG2   HG21  107.30  3.000
 0E3  HG22  CG2   HG21  108.00  3.000
 0E3  HG23  CG2   CB    110.07  3.000
 0E3  HG22  CG2   CB    111.80  3.000
 0E3  HG21  CG2   CB    112.23  3.000
 0E3  H4    N1    CA1   114.75  3.000
 0E3  H4    N1    C1    116.80  3.000
 0E3  CA1   N1    C1    127.77  3.000
 0E3  HA1   CA1   CB1   105.02  3.000
 0E3  HA1   CA1   C2    107.25  3.000
 0E3  CB1   CA1   C2    109.96  3.000
 0E3  HA1   CA1   N1    104.22  3.000
 0E3  CB1   CA1   N1    117.67  3.000
 0E3  C2    CA1   N1    111.82  3.000
 0E3  N2    C2    O2    124.32  3.000
 0E3  N2    C2    CA1   112.79  3.000
 0E3  O2    C2    CA1   122.88  3.000
 0E3  HB1   CB1   CG21  107.26  3.000
 0E3  HB1   CB1   OG1   108.99  3.000
 0E3  CG21  CB1   OG1   112.95  3.000
 0E3  HB1   CB1   CA1   105.00  3.000
 0E3  CG21  CB1   CA1   112.92  3.000
 0E3  OG1   CB1   CA1   109.32  3.000
 0E3  C4    OG1   CB1   114.67  3.000
 0E3  HG26  CG21  HG25  107.35  3.000
 0E3  HG26  CG21  HG24  108.39  3.000
 0E3  HG25  CG21  HG24  108.03  3.000
 0E3  HG26  CG21  CB1   110.60  3.000
 0E3  HG25  CG21  CB1   110.56  3.000
 0E3  HG24  CG21  CB1   111.77  3.000
 0E3  H5    N2    CA2   115.46  3.000
 0E3  H5    N2    C2    119.00  3.000
 0E3  CA2   N2    C2    125.43  3.000
 0E3  HA2   CA2   CB2   110.07  3.000
 0E3  HA2   CA2   C3    109.96  3.000
 0E3  CB2   CA2   C3    107.90  3.000
 0E3  HA2   CA2   N2    108.41  3.000
 0E3  CB2   CA2   N2    112.29  3.000
 0E3  C3    CA2   N2    108.18  3.000
 0E3  N3    C3    O3    123.79  3.000
 0E3  N3    C3    CA2   114.90  3.000
 0E3  O3    C3    CA2   121.27  3.000
 0E3  HB3   CB2   HB2   106.21  3.000
 0E3  HB3   CB2   CG    108.94  3.000
 0E3  HB2   CB2   CG    109.48  3.000
 0E3  HB3   CB2   CA2   108.97  3.000
 0E3  HB2   CB2   CA2   107.68  3.000
 0E3  CG    CB2   CA2   115.20  3.000
 0E3  HG    CG    CD2   108.50  3.000
 0E3  HG    CG    CD1   107.68  3.000
 0E3  CD2   CG    CD1   110.61  3.000
 0E3  HG    CG    CB2   108.74  3.000
 0E3  CD2   CG    CB2   111.77  3.000
 0E3  CD1   CG    CB2   109.43  3.000
 0E3  HD13  CD1   HD12  107.74  3.000
 0E3  HD13  CD1   HD11  107.70  3.000
 0E3  HD12  CD1   HD11  107.61  3.000
 0E3  HD13  CD1   CG    111.39  3.000
 0E3  HD12  CD1   CG    111.16  3.000
 0E3  HD11  CD1   CG    111.06  3.000
 0E3  HD23  CD2   HD22  107.15  3.000
 0E3  HD23  CD2   HD21  107.62  3.000
 0E3  HD22  CD2   HD21  108.04  3.000
 0E3  HD23  CD2   CG    110.91  3.000
 0E3  HD22  CD2   CG    112.20  3.000
 0E3  HD21  CD2   CG    110.73  3.000
 0E3  H3A   C4    H2A   106.79  3.000
 0E3  H3A   C4    C11   109.72  3.000
 0E3  H2A   C4    C11   110.10  3.000
 0E3  H3A   C4    OG1   112.01  3.000
 0E3  H2A   C4    OG1   110.37  3.000
 0E3  C11   C4    OG1   107.86  3.000
 0E3  C6    C11   C21   118.88  3.000
 0E3  C6    C11   C4    121.08  3.000
 0E3  C21   C11   C4    120.03  3.000
 0E3  H21   C21   C31   119.63  3.000
 0E3  H21   C21   C11   119.79  3.000
 0E3  C31   C21   C11   120.58  3.000
 0E3  H31   C31   C41   119.97  3.000
 0E3  H31   C31   C21   119.85  3.000
 0E3  C41   C31   C21   120.18  3.000
 0E3  H41   C41   C5    120.26  3.000
 0E3  H41   C41   C31   120.11  3.000
 0E3  C5    C41   C31   119.63  3.000
 0E3  H51   C5    C6    119.77  3.000
 0E3  H51   C5    C41   120.21  3.000
 0E3  C6    C5    C41   120.02  3.000
 0E3  H6    C6    C5    119.68  3.000
 0E3  H6    C6    C11   119.61  3.000
 0E3  C5    C6    C11   120.71  3.000
 0E3  CG3   CD21  NAH   107.61  3.000
 0E3  NAH   CD21  OAD   126.34  3.000
 0E3  CG3   CD21  OAD   126.04  3.000
 0E3  HAH   NAH   CAE   122.35  3.000
 0E3  CAE   NAH   CD21  114.83  3.000
 0E3  HAH   NAH   CD21  121.82  3.000
 0E3  HAE2  CAE   HAE1  108.25  3.000
 0E3  HAE2  CAE   CD11  112.56  3.000
 0E3  HAE1  CAE   CD11  111.49  3.000
 0E3  CD11  CAE   NAH   102.48  3.000
 0E3  HAE2  CAE   NAH   111.10  3.000
 0E3  HAE1  CAE   NAH   110.94  3.000
 0E3  HD15  CD11  HD14  107.96  3.000
 0E3  HD15  CD11  CG3   110.04  3.000
 0E3  HD14  CD11  CG3   112.92  3.000
 0E3  HD15  CD11  CAE   109.88  3.000
 0E3  HD14  CD11  CAE   111.87  3.000
 0E3  CG3   CD11  CAE   104.15  3.000
 0E3  HG1   CG3   CB3   109.13  3.000
 0E3  HG1   CG3   CD11  109.29  3.000
 0E3  CB3   CG3   CD11  115.27  3.000
 0E3  HG1   CG3   CD21  106.13  3.000
 0E3  CB3   CG3   CD21  112.80  3.000
 0E3  CD11  CG3   CD21  103.74  3.000
 0E3  HB21  CB3   HB11  106.88  3.000
 0E3  HB21  CB3   CA3   109.87  3.000
 0E3  HB11  CB3   CA3   108.94  3.000
 0E3  HB21  CB3   CG3   110.04  3.000
 0E3  HB11  CB3   CG3   109.32  3.000
 0E3  CA3   CB3   CG3   111.67  3.000
 0E3  HA3   CA3   C7    106.00  3.000
 0E3  C7    CA3   N3    111.07  3.000
 0E3  HA3   CA3   N3    107.78  3.000
 0E3  C7    CA3   CB3   111.81  3.000
 0E3  HA3   CA3   CB3   108.45  3.000
 0E3  N3    CA3   CB3   111.46  3.000
 0E3  HN2   N3    CA3   117.13  3.000
 0E3  HN2   N3    C3    118.02  3.000
 0E3  CA3   N3    C3    123.13  3.000
 0E3  CMK   C7    O4    122.48  3.000
 0E3  CMK   C7    CA3   116.32  3.000
 0E3  O4    C7    CA3   121.20  3.000
 0E3  HMK3  CMK   HMK2  109.48  3.000
 0E3  HMK3  CMK   HMK1  107.10  3.000
 0E3  HMK2  CMK   HMK1  107.94  3.000
 0E3  HMK3  CMK   C7    112.17  3.000
 0E3  HMK2  CMK   C7    110.64  3.000
 0E3  HMK1  CMK   C7    109.36  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
 0E3  CONST_01  C41   C31   C21  C11      0.00   0.0  0
 0E3  CONST_02  C41   C5    C6   C11      0.00   0.0  0
 0E3  CONST_03  C5    C6    C11  C21      0.00   0.0  0
 0E3  CONST_04  C5    C41   C31  C21      0.00   0.0  0
 0E3  CONST_05  C6    C11   C21  C31      0.00   0.0  0
 0E3  CONST_06  C6    C5    C41  C31      0.00   0.0  0
 0E3  CONST_07  C31   C21   C11  C4     180.00   0.0  0
 0E3  CONST_08  C5    C6    C11  C4     180.00   0.0  0
 0E3  CONST_09  H31   C31   C21  C11    180.00   0.0  0
 0E3  CONST_10  H51   C5    C6   C11    180.00   0.0  0
 0E3  CONST_11  H41   C41   C31  C21    180.00   0.0  0
 0E3  CONST_12  H6    C6    C11  C21    180.00   0.0  0
 0E3  CONST_13  H21   C21   C31  C41    180.00   0.0  0
 0E3  CONST_14  CA    N     C    O        0.00   0.0  0
 0E3  CONST_15  CA    N     C    CH3    180.00   0.0  0
 0E3  CONST_16  CA1   N1    C1   CA     180.00   0.0  0
 0E3  CONST_17  CA1   N1    C1   O1       0.00   0.0  0
 0E3  CONST_18  CA2   N2    C2   CA1    180.00   0.0  0
 0E3  CONST_19  CA2   N2    C2   O2       0.00   0.0  0
 0E3  CONST_20  CA3   N3    C3   CA2    180.00   0.0  0
 0E3  CONST_21  CA3   N3    C3   O3       0.00   0.0  0
 0E3  CONST_22  H     N     C    O      180.00   0.0  0
 0E3  CONST_23  H4    N1    C1   CA       0.00   0.0  0
 0E3  CONST_24  H5    N2    C2   CA1      0.00   0.0  0
 0E3  CONST_25  HN2   N3    C3   CA2      0.00   0.0  0
 0E3  Var_01    CD11  CAE   NAH  CD21   -18.56  30.0  1
 0E3  Var_02    CG3   CD11  CAE  NAH     25.85  30.0  1
 0E3  Var_03    CG3   CD21  NAH  CAE      2.81  30.0  1
 0E3  Var_04    C21   C11   C4   OG1     59.81  30.0  2
 0E3  Var_05    C11   C4    OG1  CB1   -174.56  30.0  3
 0E3  Var_06    CD1   CG    CB2  CA2    169.21  30.0  3
 0E3  Var_07    H1    CH3   C    O       48.12  30.0  3
 0E3  Var_08    HG11  CG1   CB   CA      67.85  30.0  3
 0E3  Var_09    HG21  CG2   CB   CA     -70.82  30.0  3
 0E3  Var_10    HD11  CD1   CG   CB2     60.88  30.0  3
 0E3  Var_11    HD21  CD2   CG   CB2    -60.33  30.0  3
 0E3  Var_12    HMK1  CMK   C7   CA3     83.44  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
 0E3  chir_01  CA   N     C1    CB    positiv
 0E3  chir_02  CA1  N1    CB1   C2    negativ
 0E3  chir_03  CB1  OG1   CA1   CG21  negativ
 0E3  chir_04  CA2  N2    CB2   C3    negativ
 0E3  chir_05  CG3  CD21  CD11  CB3   negativ
 0E3  chir_06  CA3  N3    C7    CB3   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
 0E3  plan-1  CD21  0.020
 0E3  plan-1  NAH   0.020
 0E3  plan-1  CG3   0.020
 0E3  plan-1  OAD   0.020
 0E3  plan-2  CA3   0.020
 0E3  plan-2  C7    0.020
 0E3  plan-2  O4    0.020
 0E3  plan-2  CMK   0.020
 0E3  plan-3  C4    0.020
 0E3  plan-3  C11   0.020
 0E3  plan-3  C21   0.020
 0E3  plan-3  C31   0.020
 0E3  plan-3  C41   0.020
 0E3  plan-3  C5    0.020
 0E3  plan-3  C6    0.020
 0E3  plan-3  H21   0.020
 0E3  plan-3  H31   0.020
 0E3  plan-3  H41   0.020
 0E3  plan-3  H51   0.020
 0E3  plan-3  H6    0.020
 0E3  plan-4  CA    0.020
 0E3  plan-4  C1    0.020
 0E3  plan-4  O1    0.020
 0E3  plan-4  N1    0.020
 0E3  plan-4  CA1   0.020
 0E3  plan-4  H4    0.020
 0E3  plan-5  CA1   0.020
 0E3  plan-5  C2    0.020
 0E3  plan-5  O2    0.020
 0E3  plan-5  N2    0.020
 0E3  plan-5  CA2   0.020
 0E3  plan-5  H5    0.020
 0E3  plan-6  CA2   0.020
 0E3  plan-6  C3    0.020
 0E3  plan-6  O3    0.020
 0E3  plan-6  CA3   0.020
 0E3  plan-6  N3    0.020
 0E3  plan-6  HN2   0.020
 0E3  plan-7  C     0.020
 0E3  plan-7  O     0.020
 0E3  plan-7  CH3   0.020
 0E3  plan-7  N     0.020
 0E3  plan-7  CA    0.020
 0E3  plan-7  H     0.020

