# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 17:11:56 2020
#   Inital geometry file: a 254 line input string
#   Ligand name: N-acetyl-S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteinyl-L-valyl-L-isoleucyl-L-methionine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCSC)C(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
 2NH  2NH  N-acetyl-S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteinyl-L-valyl-L-isoleucyl-L-methionine  ligand  109  48  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2NH
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
 2NH  CD1   C  CH3    0  -0.669  -0.3564   4.8190   -5.7635
 2NH  CG4   C  CH2    0  -0.420   0.1744   3.4038   -5.5759
 2NH  CB4   C  CH1    0  -0.211  -0.8851   2.4200   -5.0769
 2NH  CG3   C  CH3    0  -0.666  -1.3654   2.7525   -3.6689
 2NH  CA4   C  CH1    0  -0.241  -0.4096   0.9507   -5.1433
 2NH  N3    N  NH1    0  -0.627   0.7706   0.6978   -4.3527
 2NH  C19   C  C      0   0.560   0.7682   0.0164   -3.2002
 2NH  O20   O  O      0  -0.491  -0.2472  -0.3541   -2.6274
 2NH  CA3   C  CH1    0  -0.176   2.1494  -0.3095   -2.6369
 2NH  N2    N  NH1    0  -0.658   1.9944  -0.4758   -1.2114
 2NH  C17   C  C      0   0.580   3.0084  -0.3440   -0.3438
 2NH  O18   O  O      0  -0.484   4.1447  -0.0627   -0.6825
 2NH  CA2   C  CH1    0  -0.204   2.6595  -0.6391    1.1255
 2NH  CB2   C  CH2    0  -0.585   1.2628  -0.1598    1.5387
 2NH  SG    S  S2     0  -0.000   1.0976  -0.3109    3.3390
 2NH  C     C  CH2    0  -0.609  -0.6921  -0.0085    3.5216
 2NH  C2    C  C1     0  -0.295  -1.0308  -0.1209    4.9747
 2NH  C1    C  C      0   0.142  -0.8828   0.8463    5.8840
 2NH  C4    C  CH3    0  -0.728  -0.3814   2.2207    5.5583
 2NH  C3    C  CH2    0  -0.484  -1.2036   0.5887    7.3305
 2NH  C5    C  CH2    0  -0.488   0.0572   0.3760    8.1859
 2NH  C7    C  C1     0  -0.268  -0.2818   0.2192    9.6345
 2NH  C6    C  C      0   0.110  -0.2039  -0.8832   10.3852
 2NH  C8    C  CH3    0  -0.732   0.2871  -2.2135    9.8925
 2NH  C9    C  CH2    0  -0.480  -0.6412  -0.8498   11.8261
 2NH  C10   C  CH2    0  -0.494  -1.9264  -1.6523   12.0885
 2NH  C11   C  C1     0  -0.261  -2.3191  -1.6087   13.5336
 2NH  C12   C  C      0   0.085  -3.2399  -0.8236   14.0999
 2NH  C13   C  CH3    0  -0.706  -3.4931  -0.8665   15.5790
 2NH  C14   C  CH3    0  -0.720  -4.0834   0.1664   13.3528
 2NH  N     N  NH1    0  -0.616   3.6971  -0.1578    1.9940
 2NH  C15   C  C      0   0.523   4.0082   1.1488    2.1124
 2NH  CA    C  CH3    0  -0.781   5.1610   1.4346    3.0418
 2NH  O16   O  O      0  -0.490   3.3916   2.0231    1.5246
 2NH  CB3   C  CH1    0  -0.236   2.7651  -1.5653   -3.3040
 2NH  CG1   C  CH3    0  -0.667   1.8240  -2.7640   -3.2897
 2NH  CG2   C  CH3    0  -0.688   3.2806  -1.2825   -4.7114
 2NH  C22   C  C      0   0.583  -0.1414   0.5398   -6.5898
 2NH  O23   O  O      0  -0.500   0.9953   0.4737   -7.0404
 2NH  N4    N  NH1    0  -0.605  -1.2443   0.2730   -7.2978
 2NH  CA5   C  CH1    0  -0.222  -1.2675   0.2232   -8.7413
 2NH  CB5   C  CH2    0  -0.443  -2.3425  -0.7523   -9.2162
 2NH  CG    C  CH2    0  -0.538  -2.0771  -2.1787   -8.7591
 2NH  SD    S  S2     0  -0.050  -3.3668  -3.2815   -9.4050
 2NH  CE    C  CH3    0  -0.763  -2.8197  -4.8475   -8.6907
 2NH  C24   C  C      0   0.423  -1.4550   1.6342   -9.3708
 2NH  OT1   O  O      0  -0.612  -1.5003   1.6503  -10.6164
 2NH  OT2   O  OC    -1  -0.574  -1.5305   2.6026   -8.5973
 2NH  HD11  H  HCH3   0   0.227   0.4200   5.4705   -6.1667
 2NH  HD12  H  HCH3   0   0.222  -1.1905   4.8263   -6.4669
 2NH  HD13  H  HCH3   0   0.218  -0.6996   5.2652   -4.8299
 2NH  HG41  H  HCH2   0   0.235   0.5650   3.0655   -6.5371
 2NH  HG42  H  HCH2   0   0.209   1.0192   3.4190   -4.8794
 2NH  HB4   H  HCH1   0   0.231  -1.7387   2.4866   -5.7594
 2NH  HG31  H  HCH3   0   0.221  -0.5426   2.7322   -2.9523
 2NH  HG32  H  HCH3   0   0.236  -1.8108   3.7466   -3.6293
 2NH  HG33  H  HCH3   0   0.230  -2.1210   2.0423   -3.3306
 2NH  HA4   H  HCH1   0   0.284  -1.2130   0.3256   -4.7456
 2NH  HN3   H  HNH1   0   0.405   1.6582   0.9318   -4.7706
 2NH  HA3   H  HCH1   0   0.279   2.8254   0.5321   -2.8141
 2NH  HN2   H  HNH1   0   0.401   1.0748  -0.7411   -0.8935
 2NH  HA2   H  HCH1   0   0.313   2.6704  -1.7286    1.2236
 2NH  HB21  H  HCH2   0   0.282   1.0831   0.8707    1.2358
 2NH  HB22  H  HCH2   0   0.274   0.5029  -0.7916    1.0753
 2NH  H1    H  HCH2   0   0.271  -0.9279   0.9759    3.1146
 2NH  H2A   H  HCH2   0   0.279  -1.2413  -0.7504    2.9409
 2NH  H2    H  H      0   0.241  -1.3864  -1.0921    5.3051
 2NH  H41   H  HCH3   0   0.244  -0.0268   2.3171    4.5343
 2NH  H42   H  HCH3   0   0.241  -1.1701   2.9603    5.7180
 2NH  H43   H  HCH3   0   0.241   0.4446   2.5039    6.2138
 2NH  H31   H  HCH2   0   0.231  -1.7724   1.4309    7.7388
 2NH  H32   H  HCH2   0   0.239  -1.8398  -0.2945    7.4239
 2NH  H51   H  HCH2   0   0.238   0.5988  -0.4881    7.7996
 2NH  H52   H  HCH2   0   0.233   0.7239   1.2357    8.0698
 2NH  H7    H  H      0   0.220  -0.6646   1.1208   10.1088
 2NH  H81   H  HCH3   0   0.242   0.7069  -2.1734    8.8891
 2NH  H82   H  HCH3   0   0.234   1.0565  -2.6082   10.5606
 2NH  H83   H  HCH3   0   0.240  -0.5174  -2.9525    9.8765
 2NH  H91   H  HCH2   0   0.226   0.1584  -1.2459   12.4628
 2NH  H92   H  HCH2   0   0.233  -0.8088   0.1837   12.1389
 2NH  H101  H  HCH2   0   0.235  -2.7189  -1.2642   11.4451
 2NH  H102  H  HCH2   0   0.235  -1.7720  -2.6940   11.7943
 2NH  H11   H  H      0   0.221  -1.7524  -2.2687   14.1868
 2NH  H131  H  HCH3   0   0.230  -4.5370  -1.1113   15.7914
 2NH  H132  H  HCH3   0   0.235  -2.8659  -1.6018   16.0822
 2NH  H133  H  HCH3   0   0.230  -3.3050   0.1082   16.0374
 2NH  H141  H  HCH3   0   0.238  -3.9340   0.1374   12.2754
 2NH  H142  H  HCH3   0   0.233  -5.1451  -0.0015   13.5497
 2NH  H143  H  HCH3   0   0.236  -3.8649   1.1834   13.6889
 2NH  HN    H  HNH1   0   0.407   4.2792  -0.8400    2.4502
 2NH  HA1   H  HCH3   0   0.260   5.3607   2.5019    3.0825
 2NH  HA2A  H  HCH3   0   0.264   4.9391   1.0798    4.0491
 2NH  HA3A  H  HCH3   0   0.264   6.0636   0.9211    2.7081
 2NH  HB3   H  HCH1   0   0.250   3.6363  -1.8101   -2.6903
 2NH  HG11  H  HCH3   0   0.236   2.3539  -3.6569   -3.6231
 2NH  HG12  H  HCH3   0   0.231   1.4367  -2.9718   -2.2918
 2NH  HG13  H  HCH3   0   0.222   0.9756  -2.6219   -3.9622
 2NH  HG21  H  HCH3   0   0.230   2.4753  -1.1183   -5.4284
 2NH  HG22  H  HCH3   0   0.231   3.9327  -0.4065   -4.7316
 2NH  HG23  H  HCH3   0   0.241   3.8648  -2.1303   -5.0707
 2NH  HN4   H  HNH1   0   0.391  -2.1300   0.4562   -6.8502
 2NH  HA5   H  HCH1   0   0.249  -0.2955  -0.1540   -9.0713
 2NH  HB51  H  HCH2   0   0.233  -3.3243  -0.4241   -8.8577
 2NH  HB52  H  HCH2   0   0.247  -2.3754  -0.7122  -10.3049
 2NH  HG1   H  HCH2   0   0.255  -1.1039  -2.5191   -9.1219
 2NH  HG2   H  HCH2   0   0.259  -2.0692  -2.2475   -7.6698
 2NH  HE1   H  HCH3   0   0.271  -3.5213  -5.6187   -9.0036
 2NH  HE2   H  HCH3   0   0.259  -1.8259  -5.1158   -9.0465
 2NH  HE3   H  HCH3   0   0.259  -2.8136  -4.8030   -7.6024

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
 2NH  CD1  CG4   single  1.523  0.020  1.523
 2NH  CD1  HD11  single  0.970  0.020  1.090
 2NH  CD1  HD12  single  0.970  0.020  1.090
 2NH  CD1  HD13  single  0.970  0.020  1.090
 2NH  CG4  CB4   single  1.529  0.020  1.529
 2NH  CG4  HG41  single  0.970  0.020  1.090
 2NH  CG4  HG42  single  0.970  0.020  1.090
 2NH  CB4  CG3   single  1.524  0.020  1.524
 2NH  CB4  CA4   single  1.546  0.020  1.546
 2NH  CB4  HB4   single  0.970  0.020  1.090
 2NH  CG3  HG31  single  0.970  0.020  1.090
 2NH  CG3  HG32  single  0.970  0.020  1.090
 2NH  CG3  HG33  single  0.970  0.020  1.090
 2NH  CA4  N3    single  1.443  0.020  1.443
 2NH  CA4  C22   single  1.527  0.020  1.527
 2NH  CA4  HA4   single  0.970  0.020  1.090
 2NH  N3   C19   single  1.339  0.020  1.339
 2NH  N3   HN3   single  0.860  0.020  1.020
 2NH  C19  O20   double  1.223  0.020  1.223
 2NH  C19  CA3   single  1.527  0.020  1.527
 2NH  CA3  N2    single  1.444  0.020  1.444
 2NH  CA3  CB3   single  1.550  0.020  1.550
 2NH  CA3  HA3   single  0.970  0.020  1.090
 2NH  N2   C17   single  1.341  0.020  1.341
 2NH  N2   HN2   single  0.860  0.020  1.020
 2NH  C17  O18   double  1.219  0.020  1.219
 2NH  C17  CA2   single  1.539  0.020  1.539
 2NH  CA2  CB2   single  1.533  0.020  1.533
 2NH  CA2  N     single  1.436  0.020  1.436
 2NH  CA2  HA2   single  0.970  0.020  1.090
 2NH  CB2  SG    single  1.814  0.020  1.814
 2NH  CB2  HB21  single  0.970  0.020  1.090
 2NH  CB2  HB22  single  0.970  0.020  1.090
 2NH  SG   C     single  1.824  0.020  1.824
 2NH  C    C2    single  1.496  0.020  1.496
 2NH  C    H1    single  0.970  0.020  1.090
 2NH  C    H2A   single  0.970  0.020  1.090
 2NH  C2   C1    double  1.336  0.020  1.336
 2NH  C2   H2    single  0.930  0.020  1.080
 2NH  C1   C4    single  1.499  0.020  1.499
 2NH  C1   C3    single  1.504  0.020  1.504
 2NH  C4   H41   single  0.970  0.020  1.090
 2NH  C4   H42   single  0.970  0.020  1.090
 2NH  C4   H43   single  0.970  0.020  1.090
 2NH  C3   C5    single  1.538  0.020  1.538
 2NH  C3   H31   single  0.970  0.020  1.090
 2NH  C3   H32   single  0.970  0.020  1.090
 2NH  C5   C7    single  1.496  0.020  1.496
 2NH  C5   H51   single  0.970  0.020  1.090
 2NH  C5   H52   single  0.970  0.020  1.090
 2NH  C7   C6    double  1.336  0.020  1.336
 2NH  C7   H7    single  0.930  0.020  1.080
 2NH  C6   C8    single  1.501  0.020  1.501
 2NH  C6   C9    single  1.506  0.020  1.506
 2NH  C8   H81   single  0.970  0.020  1.090
 2NH  C8   H82   single  0.970  0.020  1.090
 2NH  C8   H83   single  0.970  0.020  1.090
 2NH  C9   C10   single  1.538  0.020  1.538
 2NH  C9   H91   single  0.970  0.020  1.090
 2NH  C9   H92   single  0.970  0.020  1.090
 2NH  C10  C11   single  1.498  0.020  1.498
 2NH  C10  H101  single  0.970  0.020  1.090
 2NH  C10  H102  single  0.970  0.020  1.090
 2NH  C11  C12   double  1.336  0.020  1.336
 2NH  C11  H11   single  0.930  0.020  1.080
 2NH  C12  C13   single  1.501  0.020  1.501
 2NH  C12  C14   single  1.500  0.020  1.500
 2NH  C13  H131  single  0.970  0.020  1.090
 2NH  C13  H132  single  0.970  0.020  1.090
 2NH  C13  H133  single  0.970  0.020  1.090
 2NH  C14  H141  single  0.970  0.020  1.090
 2NH  C14  H142  single  0.970  0.020  1.090
 2NH  C14  H143  single  0.970  0.020  1.090
 2NH  N    C15   single  1.348  0.020  1.348
 2NH  N    HN    single  0.860  0.020  1.020
 2NH  C15  CA    single  1.508  0.020  1.508
 2NH  C15  O16   double  1.221  0.020  1.221
 2NH  CA   HA1   single  0.970  0.020  1.090
 2NH  CA   HA2A  single  0.970  0.020  1.090
 2NH  CA   HA3A  single  0.970  0.020  1.090
 2NH  CB3  CG1   single  1.524  0.020  1.524
 2NH  CB3  CG2   single  1.525  0.020  1.525
 2NH  CB3  HB3   single  0.970  0.020  1.090
 2NH  CG1  HG11  single  0.970  0.020  1.090
 2NH  CG1  HG12  single  0.970  0.020  1.090
 2NH  CG1  HG13  single  0.970  0.020  1.090
 2NH  CG2  HG21  single  0.970  0.020  1.090
 2NH  CG2  HG22  single  0.970  0.020  1.090
 2NH  CG2  HG23  single  0.970  0.020  1.090
 2NH  C22  O23   double  1.225  0.020  1.225
 2NH  C22  N4    single  1.337  0.020  1.337
 2NH  N4   CA5   single  1.445  0.020  1.445
 2NH  N4   HN4   single  0.890  0.020  1.040
 2NH  CA5  CB5   single  1.527  0.020  1.527
 2NH  CA5  C24   single  1.556  0.020  1.556
 2NH  CA5  HA5   single  0.970  0.020  1.090
 2NH  CB5  CG    single  1.521  0.020  1.521
 2NH  CB5  HB51  single  0.970  0.020  1.090
 2NH  CB5  HB52  single  0.970  0.020  1.090
 2NH  CG   SD    single  1.816  0.020  1.816
 2NH  CG   HG1   single  0.970  0.020  1.090
 2NH  CG   HG2   single  0.970  0.020  1.090
 2NH  SD   CE    single  1.806  0.020  1.806
 2NH  CE   HE1   single  0.970  0.020  1.090
 2NH  CE   HE2   single  0.970  0.020  1.090
 2NH  CE   HE3   single  0.970  0.020  1.090
 2NH  C24  OT1   deloc   1.247  0.020  1.247
 2NH  C24  OT2   deloc   1.242  0.020  1.242

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
 2NH  HD13  CD1  HD12  107.98  3.000
 2NH  HD13  CD1  HD11  107.22  3.000
 2NH  HD12  CD1  HD11  107.57  3.000
 2NH  HD13  CD1  CG4   112.62  3.000
 2NH  HD12  CD1  CG4   110.61  3.000
 2NH  HD11  CD1  CG4   110.64  3.000
 2NH  HG42  CG4  HG41  106.77  3.000
 2NH  HG42  CG4  CB4   109.63  3.000
 2NH  HG41  CG4  CB4   109.63  3.000
 2NH  HG42  CG4  CD1   109.53  3.000
 2NH  HG41  CG4  CD1   107.71  3.000
 2NH  CB4   CG4  CD1   113.35  3.000
 2NH  HB4   CB4  CA4   105.71  3.000
 2NH  HB4   CB4  CG3   108.47  3.000
 2NH  CA4   CB4  CG3   110.11  3.000
 2NH  HB4   CB4  CG4   107.31  3.000
 2NH  CA4   CB4  CG4   112.60  3.000
 2NH  CG3   CB4  CG4   112.29  3.000
 2NH  HG33  CG3  HG32  107.43  3.000
 2NH  HG33  CG3  HG31  107.85  3.000
 2NH  HG32  CG3  HG31  107.53  3.000
 2NH  HG33  CG3  CB4   111.27  3.000
 2NH  HG32  CG3  CB4   111.17  3.000
 2NH  HG31  CG3  CB4   111.40  3.000
 2NH  HA4   CA4  C22   108.65  3.000
 2NH  HA4   CA4  N3    107.56  3.000
 2NH  C22   CA4  N3    109.15  3.000
 2NH  HA4   CA4  CB4   107.58  3.000
 2NH  C22   CA4  CB4   110.51  3.000
 2NH  N3    CA4  CB4   113.25  3.000
 2NH  HN3   N3   C19   118.44  3.000
 2NH  HN3   N3   CA4   116.88  3.000
 2NH  C19   N3   CA4   124.01  3.000
 2NH  CA3   C19  O20   120.90  3.000
 2NH  CA3   C19  N3    115.12  3.000
 2NH  O20   C19  N3    123.97  3.000
 2NH  HA3   CA3  CB3   107.95  3.000
 2NH  HA3   CA3  N2    108.36  3.000
 2NH  CB3   CA3  N2    111.99  3.000
 2NH  HA3   CA3  C19   109.58  3.000
 2NH  CB3   CA3  C19   111.94  3.000
 2NH  N2    CA3  C19   106.97  3.000
 2NH  HN2   N2   C17   120.76  3.000
 2NH  HN2   N2   CA3   116.07  3.000
 2NH  C17   N2   CA3   123.12  3.000
 2NH  CA2   C17  O18   121.40  3.000
 2NH  CA2   C17  N2    115.31  3.000
 2NH  O18   C17  N2    123.23  3.000
 2NH  HA2   CA2  N     105.80  3.000
 2NH  HA2   CA2  CB2   107.23  3.000
 2NH  N     CA2  CB2   112.98  3.000
 2NH  HA2   CA2  C17   105.93  3.000
 2NH  N     CA2  C17   110.45  3.000
 2NH  CB2   CA2  C17   113.82  3.000
 2NH  HB22  CB2  HB21  108.35  3.000
 2NH  HB22  CB2  SG    108.04  3.000
 2NH  HB21  CB2  SG    109.86  3.000
 2NH  HB22  CB2  CA2   109.80  3.000
 2NH  HB21  CB2  CA2   111.78  3.000
 2NH  SG    CB2  CA2   108.93  3.000
 2NH  C     SG   CB2   100.07  3.000
 2NH  H2A   C    H1    107.84  3.000
 2NH  H2A   C    C2    110.62  3.000
 2NH  H1    C    C2    112.40  3.000
 2NH  H2A   C    SG    109.15  3.000
 2NH  H1    C    SG    108.92  3.000
 2NH  C2    C    SG    107.87  3.000
 2NH  H2    C2   C1    118.48  3.000
 2NH  H2    C2   C     115.90  3.000
 2NH  C1    C2   C     125.57  3.000
 2NH  C3    C1   C4    115.95  3.000
 2NH  C3    C1   C2    120.47  3.000
 2NH  C4    C1   C2    123.58  3.000
 2NH  H43   C4   H42   106.42  3.000
 2NH  H43   C4   H41   107.19  3.000
 2NH  H42   C4   H41   108.22  3.000
 2NH  H43   C4   C1    111.13  3.000
 2NH  H42   C4   C1    110.33  3.000
 2NH  H41   C4   C1    113.26  3.000
 2NH  H32   C3   H31   106.70  3.000
 2NH  H32   C3   C5    108.54  3.000
 2NH  H31   C3   C5    108.94  3.000
 2NH  H32   C3   C1    110.18  3.000
 2NH  H31   C3   C1    109.73  3.000
 2NH  C5    C3   C1    112.56  3.000
 2NH  H52   C5   H51   106.40  3.000
 2NH  H52   C5   C7    108.86  3.000
 2NH  H51   C5   C7    111.87  3.000
 2NH  H52   C5   C3    109.38  3.000
 2NH  H51   C5   C3    108.64  3.000
 2NH  C7    C5   C3    111.55  3.000
 2NH  H7    C7   C6    117.34  3.000
 2NH  H7    C7   C5    114.51  3.000
 2NH  C6    C7   C5    128.13  3.000
 2NH  C9    C6   C8    115.38  3.000
 2NH  C9    C6   C7    120.15  3.000
 2NH  C8    C6   C7    124.46  3.000
 2NH  H83   C8   H82   106.44  3.000
 2NH  H83   C8   H81   107.18  3.000
 2NH  H82   C8   H81   107.78  3.000
 2NH  H83   C8   C6    111.31  3.000
 2NH  H82   C8   C6    110.47  3.000
 2NH  H81   C8   C6    113.33  3.000
 2NH  H92   C9   H91   106.70  3.000
 2NH  H92   C9   C10   108.46  3.000
 2NH  H91   C9   C10   108.78  3.000
 2NH  H92   C9   C6    109.84  3.000
 2NH  H91   C9   C6    109.62  3.000
 2NH  C10   C9   C6    113.23  3.000
 2NH  H102  C10  H101  106.41  3.000
 2NH  H102  C10  C11   108.92  3.000
 2NH  H101  C10  C11   111.58  3.000
 2NH  H102  C10  C9    109.47  3.000
 2NH  H101  C10  C9    108.69  3.000
 2NH  C11   C10  C9    111.62  3.000
 2NH  H11   C11  C12   117.45  3.000
 2NH  H11   C11  C10   115.15  3.000
 2NH  C12   C11  C10   127.35  3.000
 2NH  C14   C12  C13   114.50  3.000
 2NH  C14   C12  C11   124.36  3.000
 2NH  C13   C12  C11   121.13  3.000
 2NH  H133  C13  H132  108.00  3.000
 2NH  H133  C13  H131  106.41  3.000
 2NH  H132  C13  H131  107.99  3.000
 2NH  H133  C13  C12   111.01  3.000
 2NH  H132  C13  C12   112.16  3.000
 2NH  H131  C13  C12   111.03  3.000
 2NH  H143  C14  H142  106.37  3.000
 2NH  H143  C14  H141  107.56  3.000
 2NH  H142  C14  H141  107.92  3.000
 2NH  H143  C14  C12   110.40  3.000
 2NH  H142  C14  C12   110.80  3.000
 2NH  H141  C14  C12   113.48  3.000
 2NH  HN    N    C15   118.93  3.000
 2NH  HN    N    CA2   117.71  3.000
 2NH  C15   N    CA2   122.99  3.000
 2NH  O16   C15  CA    123.17  3.000
 2NH  O16   C15  N     122.36  3.000
 2NH  CA    C15  N     114.46  3.000
 2NH  HA3A  CA   HA2A  107.32  3.000
 2NH  HA3A  CA   HA1   108.77  3.000
 2NH  HA2A  CA   HA1   108.80  3.000
 2NH  HA3A  CA   C15   110.78  3.000
 2NH  HA2A  CA   C15   110.61  3.000
 2NH  HA1   CA   C15   110.47  3.000
 2NH  HB3   CB3  CG2   106.86  3.000
 2NH  HB3   CB3  CG1   108.10  3.000
 2NH  CG2   CB3  CG1   111.30  3.000
 2NH  HB3   CB3  CA3   104.86  3.000
 2NH  CG2   CB3  CA3   112.41  3.000
 2NH  CG1   CB3  CA3   112.83  3.000
 2NH  HG13  CG1  HG12  108.20  3.000
 2NH  HG13  CG1  HG11  107.21  3.000
 2NH  HG12  CG1  HG11  107.23  3.000
 2NH  HG13  CG1  CB3   111.82  3.000
 2NH  HG12  CG1  CB3   112.20  3.000
 2NH  HG11  CG1  CB3   109.95  3.000
 2NH  HG23  CG2  HG22  107.31  3.000
 2NH  HG23  CG2  HG21  107.22  3.000
 2NH  HG22  CG2  HG21  107.94  3.000
 2NH  HG23  CG2  CB3   109.93  3.000
 2NH  HG22  CG2  CB3   111.56  3.000
 2NH  HG21  CG2  CB3   112.64  3.000
 2NH  N4    C22  O23   124.05  3.000
 2NH  N4    C22  CA4   114.21  3.000
 2NH  O23   C22  CA4   121.73  3.000
 2NH  HN4   N4   CA5   115.81  3.000
 2NH  HN4   N4   C22   116.92  3.000
 2NH  CA5   N4   C22   123.30  3.000
 2NH  HA5   CA5  C24   107.32  3.000
 2NH  HA5   CA5  CB5   108.14  3.000
 2NH  C24   CA5  CB5   111.62  3.000
 2NH  HA5   CA5  N4    107.41  3.000
 2NH  C24   CA5  N4    112.02  3.000
 2NH  CB5   CA5  N4    110.12  3.000
 2NH  HB52  CB5  HB51  106.78  3.000
 2NH  HB52  CB5  CG    109.87  3.000
 2NH  HB51  CB5  CG    109.82  3.000
 2NH  HB52  CB5  CA5   107.96  3.000
 2NH  HB51  CB5  CA5   109.74  3.000
 2NH  CG    CB5  CA5   112.50  3.000
 2NH  HG2   CG   HG1   107.77  3.000
 2NH  HG2   CG   SD    108.77  3.000
 2NH  HG1   CG   SD    108.98  3.000
 2NH  HG2   CG   CB5   111.11  3.000
 2NH  HG1   CG   CB5   110.35  3.000
 2NH  SD    CG   CB5   109.80  3.000
 2NH  CE    SD   CG     99.84  3.000
 2NH  HE3   CE   HE2   109.35  3.000
 2NH  HE3   CE   HE1   108.65  3.000
 2NH  HE2   CE   HE1   108.64  3.000
 2NH  HE3   CE   SD    111.19  3.000
 2NH  HE2   CE   SD    111.15  3.000
 2NH  HE1   CE   SD    107.78  3.000
 2NH  OT2   C24  OT1   127.61  3.000
 2NH  OT2   C24  CA5   117.54  3.000
 2NH  OT1   C24  CA5   114.85  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
 2NH  CONST_01  O20   C19  N3   CA4     0.00   0.0  0
 2NH  CONST_02  CA3   C19  N3   CA4   180.00   0.0  0
 2NH  CONST_04  O18   C17  N2   CA3     0.00   0.0  0
 2NH  CONST_05  CA2   C17  N2   CA3   180.00   0.0  0
 2NH  CONST_06  CA    C15  N    CA2   180.00   0.0  0
 2NH  CONST_07  O16   C15  N    CA2     0.00   0.0  0
 2NH  CONST_09  HN4   N4   C22  CA4     0.00   0.0  0
 2NH  CONST_10  HN3   N3   C19  O20   180.00   0.0  0
 2NH  CONST_11  HN2   N2   C17  O18   180.00   0.0  0
 2NH  CONST_12  HN    N    C15  CA      0.00   0.0  0
 2NH  Var_01    C4    C1   C2   C       1.82   0.0  2
 2NH  Var_02    C8    C6   C7   C5      1.40   0.0  2
 2NH  Var_03    C13   C12  C11  C10  -178.09   0.0  2
 2NH  Var_04    C2    C    SG   CB2   178.93  30.0  3
 2NH  Var_05    C1    C2   C    SG     82.65  30.0  3
 2NH  Var_06    C5    C3   C1   C2    102.68  30.0  3
 2NH  Var_07    C7    C5   C3   C1    175.93  30.0  3
 2NH  Var_08    C6    C7   C5   C3    109.78  30.0  3
 2NH  Var_09    C10   C9   C6   C7    110.61  30.0  3
 2NH  Var_10    C11   C10  C9   C6    179.31  30.0  3
 2NH  Var_11    C12   C11  C10  C9     99.20  30.0  3
 2NH  Var_12    SD    CG   CB5  CA5  -178.26  30.0  3
 2NH  Var_13    HD11  CD1  CG4  CB4  -177.16  30.0  3
 2NH  Var_14    HG11  CG1  CB3  CA3  -171.08  30.0  3
 2NH  Var_15    HG21  CG2  CB3  CA3   -70.91  30.0  3
 2NH  Var_16    HB21  CB2  SG   C      67.77  30.0  1
 2NH  Var_17    H41   C4   C1   C2     -7.52  30.0  3
 2NH  Var_18    H81   C8   C6   C7      7.81  30.0  3
 2NH  Var_19    H131  C13  C12  C11  -122.00  30.0  3
 2NH  Var_20    H141  C14  C12  C11     4.56  30.0  3
 2NH  Var_21    HA1   CA   C15  N     179.54  30.0  3
 2NH  Var_22    HE1   CE   SD   CG    179.94  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
 2NH  chir_01  CB4  CG4  CG3  CA4  positiv
 2NH  chir_02  CA4  N3   CB4  C22  negativ
 2NH  chir_03  CA3  N2   CB3  C19  negativ
 2NH  chir_04  CA2  N    C17  CB2  positiv
 2NH  chir_05  CA5  N4   CB5  C24  negativ

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
 2NH  plan-1  CA4  0.020
 2NH  plan-1  N3   0.020
 2NH  plan-1  C19  0.020
 2NH  plan-1  O20  0.020
 2NH  plan-1  CA3  0.020
 2NH  plan-1  HN3  0.020
 2NH  plan-2  C    0.020
 2NH  plan-2  C2   0.020
 2NH  plan-2  C1   0.020
 2NH  plan-2  C4   0.020
 2NH  plan-2  C3   0.020
 2NH  plan-2  H2   0.020
 2NH  plan-3  C5   0.020
 2NH  plan-3  C7   0.020
 2NH  plan-3  C6   0.020
 2NH  plan-3  C8   0.020
 2NH  plan-3  C9   0.020
 2NH  plan-3  H7   0.020
 2NH  plan-4  C10  0.020
 2NH  plan-4  C11  0.020
 2NH  plan-4  C12  0.020
 2NH  plan-4  C13  0.020
 2NH  plan-4  C14  0.020
 2NH  plan-4  H11  0.020
 2NH  plan-5  CA3  0.020
 2NH  plan-5  N2   0.020
 2NH  plan-5  C17  0.020
 2NH  plan-5  O18  0.020
 2NH  plan-5  CA2  0.020
 2NH  plan-5  HN2  0.020
 2NH  plan-6  CA2  0.020
 2NH  plan-6  N    0.020
 2NH  plan-6  C15  0.020
 2NH  plan-6  CA   0.020
 2NH  plan-6  O16  0.020
 2NH  plan-6  HN   0.020
 2NH  plan-7  CA4  0.020
 2NH  plan-7  C22  0.020
 2NH  plan-7  O23  0.020
 2NH  plan-7  N4   0.020
 2NH  plan-7  CA5  0.020
 2NH  plan-7  HN4  0.020
 2NH  plan-8  CA5  0.020
 2NH  plan-8  C24  0.020
 2NH  plan-8  OT1  0.020
 2NH  plan-8  OT2  0.020

