# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 22 00:38:02 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: (2S,3S)-3-{[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]propan-2-yl}-L-alpha-asparaginyl]-1H-pyrrol-2-yl}-L-asparaginyl]amino}-2-hydroxy-N-(4-iodobenzyl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NCc2ccc(I)cc2
#
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
 01E  01E  (2S,3S)-3-{[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]propan-2-yl}-L-alpha-asparaginyl]-1H-pyrrol-2-yl}-L-asparaginyl]amino}-2-hydroxy-N-(4-iodobenzyl)butanamide  peptide  87  43  .  2022-03-07  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_01E
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
 01E  CA    C  CH2   0  -0.531   -7.6825  -1.7427  -0.3957
 01E  CB    C  CT    0  -0.097   -8.0736  -3.1312  -0.9500
 01E  CG1   C  CH3   0  -0.633   -8.0838  -4.1882   0.1540
 01E  CG2   C  CH3   0  -0.638   -9.4858  -2.9996  -1.5256
 01E  CG3   C  CH3   0  -0.661   -7.1156  -3.5601  -2.0617
 01E  C     C  C     0   0.543   -6.3290  -1.6758   0.2756
 01E  O     O  O     0  -0.493   -6.1587  -2.0222   1.4361
 01E  N     N  NH1   0  -0.633   -5.3274  -1.2112  -0.5019
 01E  CA1   C  CH1   0  -0.175   -3.9809  -0.9911  -0.0373
 01E  CB1   C  CT    0  -0.093   -2.9528  -1.9806  -0.6572
 01E  CG11  C  CH3   0  -0.655   -2.9964  -1.9723  -2.1855
 01E  CG21  C  CH3   0  -0.667   -1.5410  -1.6173  -0.1913
 01E  CG31  C  CH3   0  -0.652   -3.2878  -3.3864  -0.1554
 01E  C1    C  C     0   0.577   -3.6210   0.4655  -0.3076
 01E  O1    O  O     0  -0.482   -3.8817   1.0070  -1.3722
 01E  N1    N  NH1   0  -0.621   -3.0005   1.0939   0.7043
 01E  CA2   C  CH1   0  -0.238   -2.4811   2.4418   0.6067
 01E  CB2   C  CH2   0  -0.636   -2.6121   3.1631   1.9345
 01E  CG    C  C     0   0.623   -4.0536   3.4013   2.3062
 01E  OD1   O  O     0  -0.408   -4.9806   3.2001   1.5620
 01E  ND2   N  NR5   0  -0.524   -4.2768   3.8982   3.5880
 01E  CE1   C  CR15  0  -0.030   -5.5321   4.1559   4.1078
 01E  CH1   C  CR15  0  -0.356   -5.3741   4.6443   5.3649
 01E  CE2   C  CR15  0  -0.036   -3.3248   4.2348   4.5345
 01E  CH2   C  CR15  0  -0.342   -3.9708   4.6969   5.6359
 01E  C2    C  C     0   0.603   -1.0150   2.3468   0.1698
 01E  O2    O  O     0  -0.482   -0.0966   2.3191   0.9737
 01E  N2    N  NH1   0  -0.639   -0.8500   2.2177  -1.1545
 01E  CA3   C  CH1   0  -0.105    0.4266   1.9309  -1.7748
 01E  C3    C  CH1   0  -0.063    1.2140   3.2420  -1.9977
 01E  O3    O  OH1   0  -0.662    0.5472   4.0972  -2.8734
 01E  CB3   C  CH3   0  -0.703    0.1916   1.1565  -3.0624
 01E  C11   C  C     0   0.501    2.6086   2.9227  -2.5286
 01E  O11   O  O     0  -0.485    2.8846   3.1431  -3.6998
 01E  N21   N  NH1   0  -0.622    3.4409   2.3648  -1.6411
 01E  C31   C  CH2   0  -0.358    4.7807   1.9121  -1.9394
 01E  C4    C  CR6   0   0.110    4.9492   0.4330  -1.6991
 01E  C5    C  CR16  0  -0.283    4.0377  -0.4839  -2.2147
 01E  C6    C  CR16  0  -0.208    4.1977  -1.8458  -2.0106
 01E  C7    C  CR6   0  -0.236    5.2893  -2.2966  -1.2804
 01E  I7    I  I     0   0.052    5.5403  -4.3605  -0.9598
 01E  C8    C  CR16  0  -0.207    6.2120  -1.4049  -0.7574
 01E  C9    C  CR16  0  -0.301    6.0312  -0.0434  -0.9699
 01E  HA1   H  HCH2  0   0.249   -7.7390  -1.0164  -1.2114
 01E  HA2   H  HCH2  0   0.259   -8.4239  -1.4427   0.3489
 01E  H11   H  HCH3  0   0.223   -8.7261  -3.8895   0.9847
 01E  H12   H  HCH3  0   0.222   -8.4637  -5.1345  -0.2360
 01E  H13   H  HCH3  0   0.227   -7.0875  -4.3748   0.5545
 01E  H21   H  HCH3  0   0.225   -9.5235  -2.2673  -2.3351
 01E  H22   H  HCH3  0   0.228   -9.8313  -3.9545  -1.9263
 01E  H23   H  HCH3  0   0.226  -10.1957  -2.6849  -0.7572
 01E  H31   H  HCH3  0   0.235   -6.1061  -3.7408  -1.6871
 01E  H32   H  HCH3  0   0.232   -7.4565  -4.4894  -2.5226
 01E  H33   H  HCH3  0   0.226   -7.0476  -2.8058  -2.8494
 01E  H     H  HNH1  0   0.397   -5.5548  -0.8817  -1.4266
 01E  HA    H  HCH1  0   0.277   -3.9841  -1.1636   1.0414
 01E  HG11  H  HCH3  0   0.236   -2.7300  -1.0022  -2.6061
 01E  HG12  H  HCH3  0   0.234   -2.2870  -2.7054  -2.5737
 01E  HG13  H  HCH3  0   0.227   -3.9823  -2.2451  -2.5673
 01E  HG21  H  HCH3  0   0.233   -1.4675  -1.5742   0.8979
 01E  HG22  H  HCH3  0   0.243   -0.8313  -2.3706  -0.5362
 01E  HG23  H  HCH3  0   0.230   -1.2092  -0.6561  -0.5880
 01E  HG31  H  HCH3  0   0.240   -4.2802  -3.7072  -0.4739
 01E  HG32  H  HCH3  0   0.233   -2.5695  -4.1049  -0.5542
 01E  HG33  H  HCH3  0   0.230   -3.2500  -3.4453   0.9338
 01E  H1    H  HNH1  0   0.410   -2.7900   0.5744   1.5429
 01E  HA3   H  HCH1  0   0.299   -3.0535   2.9689  -0.1570
 01E  HB2   H  HCH2  0   0.300   -2.1022   2.6066   2.7238
 01E  HB3   H  HCH2  0   0.323   -2.1088   4.1325   1.8749
 01E  HE1   H  HCR5  0   0.291   -6.4237   3.9630   3.5368
 01E  HH1   H  HCR5  0   0.257   -6.1706   4.9342   6.0316
 01E  HE2   H  HCR5  0   0.296   -2.2709   4.1277   4.3437
 01E  HH2   H  HCR5  0   0.258   -3.4997   5.0399   6.5430
 01E  H2    H  HNH1  0   0.405   -1.6578   2.2966  -1.7534
 01E  HA4   H  HCH1  0   0.253    0.9950   1.3042  -1.0825
 01E  HB1   H  HCH3  0   0.246   -0.3685   1.7443  -3.7901
 01E  HB21  H  HCH3  0   0.254    1.1306   0.8554  -3.5251
 01E  HB31  H  HCH3  0   0.251   -0.3730   0.2467  -2.8594
 01E  HN2   H  HNH1  0   0.410    3.1390   2.2926  -0.6810
 01E  H311  H  HCH2  0   0.279    4.9949   2.1502  -2.9811
 01E  H321  H  HCH2  0   0.276    5.4978   2.4692  -1.3339
 01E  H5    H  HCR6  0   0.263    3.1836  -0.1441  -2.7880
 01E  H6    H  HCR6  0   0.280    3.4738  -2.5360  -2.4220
 01E  H8    H  HCR6  0   0.280    7.0632  -1.7472  -0.1849
 01E  H9    H  HCR6  0   0.267    6.7500   0.6508  -0.5514
 01E  H43   H  HCH1  0   0.273    1.3123   3.7416  -1.0268
 01E  H44   H  HOH1  0   0.447    0.9738   4.0142  -3.7376

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
 01E  CA    CB    single    1.521  0.033  1.521
 01E  CA    C     single    1.525  0.021  1.525
 01E  CA    HA1   single    0.970  0.020  1.090
 01E  CA    HA2   single    0.970  0.020  1.090
 01E  CB    CG1   single    1.528  0.020  1.528
 01E  CB    CG2   single    1.531  0.020  1.531
 01E  CB    CG3   single    1.529  0.020  1.529
 01E  CG1   H11   single    0.970  0.020  1.090
 01E  CG1   H12   single    0.970  0.020  1.090
 01E  CG1   H13   single    0.970  0.020  1.090
 01E  CG2   H21   single    0.970  0.020  1.090
 01E  CG2   H22   single    0.970  0.020  1.090
 01E  CG2   H23   single    0.970  0.020  1.090
 01E  CG3   H31   single    0.970  0.020  1.090
 01E  CG3   H32   single    0.970  0.020  1.090
 01E  CG3   H33   single    0.970  0.020  1.090
 01E  C     O     double    1.231  0.020  1.231
 01E  C     N     single    1.350  0.020  1.350
 01E  N     CA1   single    1.441  0.020  1.441
 01E  N     H     single    0.860  0.020  0.860
 01E  CA1   CB1   single    1.556  0.020  1.556
 01E  CA1   C1    single    1.525  0.020  1.525
 01E  CA1   HA    single    0.970  0.020  1.090
 01E  CB1   CG11  single    1.529  0.020  1.529
 01E  CB1   CG21  single    1.530  0.020  1.530
 01E  CB1   CG31  single    1.530  0.020  1.530
 01E  CG11  HG11  single    0.970  0.020  1.090
 01E  CG11  HG12  single    0.970  0.020  1.090
 01E  CG11  HG13  single    0.970  0.020  1.090
 01E  CG21  HG21  single    0.970  0.020  1.090
 01E  CG21  HG22  single    0.970  0.020  1.090
 01E  CG21  HG23  single    0.970  0.020  1.090
 01E  CG31  HG31  single    0.970  0.020  1.090
 01E  CG31  HG32  single    0.970  0.020  1.090
 01E  CG31  HG33  single    0.970  0.020  1.090
 01E  C1    O1    double    1.222  0.020  1.222
 01E  C1    N1    single    1.343  0.020  1.343
 01E  N1    CA2   single    1.448  0.020  1.448
 01E  N1    H1    single    0.860  0.020  1.020
 01E  CA2   CB2   single    1.517  0.020  1.517
 01E  CA2   C2    single    1.533  0.020  1.533
 01E  CA2   HA3   single    0.970  0.020  1.090
 01E  CB2   CG    single    1.508  0.020  1.508
 01E  CB2   HB2   single    0.970  0.020  1.090
 01E  CB2   HB3   single    0.970  0.020  1.090
 01E  CG    OD1   double    1.206  0.020  1.206
 01E  CG    ND2   single    1.393  0.020  1.393
 01E  ND2   CE1   aromatic  1.383  0.020  1.383
 01E  ND2   CE2   aromatic  1.384  0.020  1.384
 01E  CE1   CH1   aromatic  1.358  0.020  1.358
 01E  CE1   HE1   single    0.930  0.020  1.080
 01E  CH1   CH2   aromatic  1.430  0.020  1.430
 01E  CH1   HH1   single    0.930  0.020  1.080
 01E  CE2   CH2   aromatic  1.358  0.020  1.358
 01E  CE2   HE2   single    0.930  0.020  1.080
 01E  CH2   HH2   single    0.930  0.020  1.080
 01E  C2    O2    double    1.221  0.020  1.221
 01E  C2    N2    single    1.341  0.020  1.341
 01E  N2    CA3   single    1.448  0.020  1.448
 01E  N2    H2    single    0.860  0.020  1.020
 01E  CA3   C3    single    1.546  0.020  1.546
 01E  CA3   CB3   single    1.521  0.020  1.521
 01E  CA3   HA4   single    0.970  0.020  1.090
 01E  C3    O3    single    1.394  0.020  1.394
 01E  C3    C11   single    1.526  0.020  1.526
 01E  CB3   HB1   single    0.970  0.020  1.090
 01E  CB3   HB21  single    0.970  0.020  1.090
 01E  CB3   HB31  single    0.970  0.020  1.090
 01E  C11   O11   double    1.223  0.020  1.223
 01E  C11   N21   single    1.339  0.020  1.339
 01E  N21   C31   single    1.445  0.020  1.445
 01E  N21   HN2   single    0.860  0.020  1.020
 01E  C31   C4    single    1.508  0.020  1.508
 01E  C31   H311  single    0.970  0.020  1.090
 01E  C31   H321  single    0.970  0.020  1.090
 01E  C4    C5    aromatic  1.392  0.020  1.392
 01E  C4    C9    aromatic  1.389  0.020  1.389
 01E  C5    C6    aromatic  1.386  0.020  1.386
 01E  C5    H5    single    0.930  0.020  1.080
 01E  C6    C7    aromatic  1.389  0.020  1.389
 01E  C6    H6    single    0.930  0.020  1.080
 01E  C7    I7    single    2.104  0.020  2.104
 01E  C7    C8    aromatic  1.386  0.020  1.386
 01E  C8    C9    aromatic  1.390  0.020  1.390
 01E  C8    H8    single    0.930  0.020  1.080
 01E  C9    H9    single    0.930  0.020  1.080
 01E  C3    H43   single    0.970  0.020  1.090
 01E  O3    H44   single    0.850  0.020  0.980

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
 01E  HA2   CA    HA1   106.91  3.000
 01E  HA2   CA    C     107.01  3.000
 01E  HA1   CA    C     110.35  3.000
 01E  HA2   CA    CB    108.63  3.000
 01E  HA1   CA    CB    108.43  3.000
 01E  C     CA    CB    110.50  1.500
 01E  CG3   CB    CG2   109.19  3.000
 01E  CG3   CB    CG1   109.59  3.000
 01E  CG2   CB    CG1   108.96  3.000
 01E  CG3   CB    CA    110.75  3.000
 01E  CG2   CB    CA    106.93  3.000
 01E  CG1   CB    CA    111.35  3.000
 01E  H13   CG1   H12   107.51  3.000
 01E  H13   CG1   H11   107.77  3.000
 01E  H12   CG1   H11   107.72  3.000
 01E  H13   CG1   CB    112.19  3.000
 01E  H12   CG1   CB    110.10  3.000
 01E  H11   CG1   CB    111.36  3.000
 01E  H23   CG2   H22   107.73  3.000
 01E  H23   CG2   H21   107.80  3.000
 01E  H22   CG2   H21   107.67  3.000
 01E  H23   CG2   CB    111.08  3.000
 01E  H22   CG2   CB    110.78  3.000
 01E  H21   CG2   CB    111.61  3.000
 01E  H33   CG3   H32   107.62  3.000
 01E  H33   CG3   H31   107.70  3.000
 01E  H32   CG3   H31   107.02  3.000
 01E  H33   CG3   CB    111.68  3.000
 01E  H32   CG3   CB    110.49  3.000
 01E  H31   CG3   CB    112.10  3.000
 01E  N     C     O     122.72  3.000
 01E  N     C     CA    111.00  2.800
 01E  O     C     CA    120.80  1.700
 01E  H     N     CA1   117.17  3.000
 01E  H     N     C     118.27  3.000
 01E  CA1   N     C     124.04  3.000
 01E  HA    CA1   C1    109.06  3.000
 01E  HA    CA1   CB1   107.16  3.000
 01E  C1    CA1   CB1   112.40  3.000
 01E  HA    CA1   N     106.94  3.000
 01E  C1    CA1   N     108.01  3.000
 01E  CB1   CA1   N     113.07  3.000
 01E  CG31  CB1   CG21  108.68  3.000
 01E  CG31  CB1   CG11  109.06  3.000
 01E  CG21  CB1   CG11  109.23  3.000
 01E  CG31  CB1   CA1   108.00  3.000
 01E  CG21  CB1   CA1   109.71  3.000
 01E  CG11  CB1   CA1   112.08  3.000
 01E  HG13  CG11  HG12  107.13  3.000
 01E  HG13  CG11  HG11  107.95  3.000
 01E  HG12  CG11  HG11  107.55  3.000
 01E  HG13  CG11  CB1   111.96  3.000
 01E  HG12  CG11  CB1   109.47  3.000
 01E  HG11  CG11  CB1   112.55  3.000
 01E  HG23  CG21  HG22  107.18  3.000
 01E  HG23  CG21  HG21  107.89  3.000
 01E  HG22  CG21  HG21  107.38  3.000
 01E  HG23  CG21  CB1   112.26  3.000
 01E  HG22  CG21  CB1   109.87  3.000
 01E  HG21  CG21  CB1   112.02  3.000
 01E  HG33  CG31  HG32  107.83  3.000
 01E  HG33  CG31  HG31  107.88  3.000
 01E  HG32  CG31  HG31  107.37  3.000
 01E  HG33  CG31  CB1   111.68  3.000
 01E  HG32  CG31  CB1   109.94  3.000
 01E  HG31  CG31  CB1   111.96  3.000
 01E  N1    C1    O1    123.19  3.000
 01E  N1    C1    CA1   114.99  3.000
 01E  O1    C1    CA1   121.82  3.000
 01E  H1    N1    CA2   117.43  3.000
 01E  H1    N1    C1    118.81  3.000
 01E  CA2   N1    C1    123.40  3.000
 01E  HA3   CA2   C2    109.42  3.000
 01E  HA3   CA2   CB2   109.75  3.000
 01E  C2    CA2   CB2   111.20  3.000
 01E  HA3   CA2   N1    107.99  3.000
 01E  C2    CA2   N1    107.74  3.000
 01E  CB2   CA2   N1    110.65  3.000
 01E  HB3   CB2   HB2   106.03  3.000
 01E  HB3   CB2   CG    108.26  3.000
 01E  HB2   CB2   CG    110.41  3.000
 01E  HB3   CB2   CA2   109.51  3.000
 01E  HB2   CB2   CA2   110.49  3.000
 01E  CG    CB2   CA2   111.94  3.000
 01E  ND2   CG    OD1   120.29  3.000
 01E  ND2   CG    CB2   115.88  3.000
 01E  OD1   CG    CB2   123.82  3.000
 01E  CE2   ND2   CE1   108.79  3.000
 01E  CE2   ND2   CG    127.29  3.000
 01E  CE1   ND2   CG    123.91  3.000
 01E  HE1   CE1   CH1   130.70  3.000
 01E  HE1   CE1   ND2   121.28  3.000
 01E  CH1   CE1   ND2   108.02  3.000
 01E  HH1   CH1   CH2   126.71  3.000
 01E  HH1   CH1   CE1   125.67  3.000
 01E  CH2   CH1   CE1   107.63  3.000
 01E  HE2   CE2   CH2   130.04  3.000
 01E  HE2   CE2   ND2   121.88  3.000
 01E  CH2   CE2   ND2   108.07  3.000
 01E  HH2   CH2   CE2   125.65  3.000
 01E  HH2   CH2   CH1   126.86  3.000
 01E  CE2   CH2   CH1   107.49  3.000
 01E  N2    C2    O2    123.75  3.000
 01E  N2    C2    CA2   113.91  3.000
 01E  O2    C2    CA2   122.22  3.000
 01E  H2    N2    CA3   117.85  3.000
 01E  H2    N2    C2    118.70  3.000
 01E  CA3   N2    C2    123.42  3.000
 01E  HA4   CA3   CB3   108.94  3.000
 01E  HA4   CA3   C3    108.22  3.000
 01E  CB3   CA3   C3    112.86  3.000
 01E  HA4   CA3   N2    107.50  3.000
 01E  CB3   CA3   N2    109.11  3.000
 01E  C3    CA3   N2    110.06  3.000
 01E  H43   C3    C11   108.76  3.000
 01E  H43   C3    O3    108.64  3.000
 01E  C11   C3    O3    110.31  3.000
 01E  H43   C3    CA3   107.73  3.000
 01E  C11   C3    CA3   109.77  3.000
 01E  O3    C3    CA3   111.55  3.000
 01E  H44   O3    C3    107.32  3.000
 01E  HB31  CB3   HB21  107.16  3.000
 01E  HB31  CB3   HB1   107.95  3.000
 01E  HB21  CB3   HB1   107.96  3.000
 01E  HB31  CB3   CA3   110.33  3.000
 01E  HB21  CB3   CA3   111.54  3.000
 01E  HB1   CB3   CA3   111.71  3.000
 01E  N21   C11   O11   124.72  3.000
 01E  N21   C11   C3    115.14  3.000
 01E  O11   C11   C3    120.10  3.000
 01E  HN2   N21   C31   116.83  3.000
 01E  HN2   N21   C11   118.33  3.000
 01E  C31   N21   C11   124.76  3.000
 01E  H321  C31   H311  106.84  3.000
 01E  H321  C31   C4    109.80  3.000
 01E  H311  C31   C4    110.16  3.000
 01E  H321  C31   N21   109.55  3.000
 01E  H311  C31   N21   108.12  3.000
 01E  C4    C31   N21   112.20  3.000
 01E  C9    C4    C5    118.59  3.000
 01E  C9    C4    C31   120.48  3.000
 01E  C5    C4    C31   120.93  3.000
 01E  H5    C5    C6    118.49  3.000
 01E  H5    C5    C4    120.37  3.000
 01E  C6    C5    C4    121.13  3.000
 01E  H6    C6    C7    121.27  3.000
 01E  H6    C6    C5    119.58  3.000
 01E  C7    C6    C5    119.15  3.000
 01E  C8    C7    I7    119.63  3.000
 01E  C8    C7    C6    120.87  3.000
 01E  I7    C7    C6    119.50  3.000
 01E  H8    C8    C9    119.57  3.000
 01E  H8    C8    C7    121.35  3.000
 01E  C9    C8    C7    119.08  3.000
 01E  H9    C9    C8    118.84  3.000
 01E  H9    C9    C4    119.98  3.000
 01E  C8    C9    C4    121.17  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
 01E  CONST_01  CH2   CH1   CE1  ND2     0.00   0.0  0
 01E  CONST_02  CH1   CH2   CE2  ND2     0.00   0.0  0
 01E  CONST_03  CH2   CE2   ND2  CE1     0.00   0.0  0
 01E  CONST_04  CE2   CH2   CH1  CE1     0.00   0.0  0
 01E  CONST_05  CE2   ND2   CE1  CH1     0.00   0.0  0
 01E  CONST_06  C7    C6    C5   C4      0.00   0.0  0
 01E  CONST_07  C7    C8    C9   C4      0.00   0.0  0
 01E  CONST_08  C8    C9    C4   C5      0.00   0.0  0
 01E  CONST_09  C8    C7    C6   C5      0.00   0.0  0
 01E  CONST_10  C9    C4    C5   C6      0.00   0.0  0
 01E  CONST_11  C9    C8    C7   C6      0.00   0.0  0
 01E  CONST_12  CH1   CE1   ND2  CG    180.00   0.0  0
 01E  CONST_13  CH2   CE2   ND2  CG    180.00   0.0  0
 01E  CONST_14  C6    C5    C4   C31   180.00   0.0  0
 01E  CONST_15  C8    C9    C4   C31   180.00   0.0  0
 01E  CONST_16  I7    C7    C6   C5    180.00   0.0  0
 01E  CONST_17  C9    C8    C7   I7    180.00   0.0  0
 01E  CONST_18  HH1   CH1   CE1  ND2   180.00   0.0  0
 01E  CONST_19  HH2   CH2   CE2  ND2   180.00   0.0  0
 01E  CONST_20  HE2   CE2   ND2  CE1   180.00   0.0  0
 01E  CONST_21  HE1   CE1   ND2  CE2   180.00   0.0  0
 01E  CONST_22  H6    C6    C5   C4    180.00   0.0  0
 01E  CONST_23  H8    C8    C9   C4    180.00   0.0  0
 01E  CONST_24  H9    C9    C4   C5    180.00   0.0  0
 01E  CONST_25  H5    C5    C6   C7    180.00   0.0  0
 01E  CONST_26  CE1   ND2   CG   CB2   180.00   0.0  0
 01E  CONST_27  CE2   ND2   CG   CB2     0.00   0.0  0
 01E  CONST_28  CE1   ND2   CG   OD1     0.00   0.0  0
 01E  CONST_29  CE2   ND2   CG   OD1   180.00   0.0  0
 01E  CONST_30  CA1   N     C    CA    180.00   0.0  0
 01E  CONST_31  CA1   N     C    O       0.00   0.0  0
 01E  CONST_32  CA2   N1    C1   CA1   180.00   0.0  0
 01E  CONST_33  CA2   N1    C1   O1      0.00   0.0  0
 01E  CONST_34  CA3   N2    C2   CA2   180.00   0.0  0
 01E  CONST_35  CA3   N2    C2   O2      0.00   0.0  0
 01E  CONST_36  C31   N21   C11  C3    180.00   0.0  0
 01E  CONST_37  C31   N21   C11  O11     0.00   0.0  0
 01E  CONST_38  H     N     C    CA      0.00   0.0  0
 01E  CONST_39  H1    N1    C1   CA1     0.00   0.0  0
 01E  CONST_40  H2    N2    C2   CA2     0.00   0.0  0
 01E  CONST_41  HN2   N21   C11  C3      0.00   0.0  0
 01E  Var_01    C5    C4    C31  N21    49.25  30.0  2
 01E  Var_02    ND2   CG    CB2  CA2   171.85  30.0  3
 01E  Var_03    C4    C31   N21  C11  -118.98  30.0  3
 01E  Var_04    O     C     CA   CB    -82.05  30.0  3
 01E  Var_05    C     CA    CB   CG1    58.62  30.0  3
 01E  Var_06    H11   CG1   CB   CA     54.60  30.0  3
 01E  Var_07    H21   CG2   CB   CA     60.72  30.0  3
 01E  Var_08    H31   CG3   CB   CA     66.78  30.0  3
 01E  Var_09    HG11  CG11  CB1  CA1    62.53  30.0  3
 01E  Var_10    HG21  CG21  CB1  CA1    54.70  30.0  3
 01E  Var_11    HG31  CG31  CB1  CA1    62.05  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
 01E  chir_01  CA1  N   CB1  C1   negativ
 01E  chir_02  CA2  N1  CB2  C2   negativ
 01E  chir_03  CA3  N2  C3   CB3  positiv
 01E  chir_04  C3   O3  CA3  C11  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
 01E  plan-1  CB2  0.020
 01E  plan-1  CG   0.020
 01E  plan-1  OD1  0.020
 01E  plan-1  ND2  0.020
 01E  plan-1  CE1  0.020
 01E  plan-1  CH1  0.020
 01E  plan-1  CE2  0.020
 01E  plan-1  CH2  0.020
 01E  plan-1  HE1  0.020
 01E  plan-1  HH1  0.020
 01E  plan-1  HE2  0.020
 01E  plan-1  HH2  0.020
 01E  plan-2  C31  0.020
 01E  plan-2  C4   0.020
 01E  plan-2  C5   0.020
 01E  plan-2  C6   0.020
 01E  plan-2  C7   0.020
 01E  plan-2  I7   0.020
 01E  plan-2  C8   0.020
 01E  plan-2  C9   0.020
 01E  plan-2  H5   0.020
 01E  plan-2  H6   0.020
 01E  plan-2  H8   0.020
 01E  plan-2  H9   0.020
 01E  plan-3  CA   0.020
 01E  plan-3  C    0.020
 01E  plan-3  O    0.020
 01E  plan-3  N    0.020
 01E  plan-3  CA1  0.020
 01E  plan-3  H    0.020
 01E  plan-4  CA1  0.020
 01E  plan-4  C1   0.020
 01E  plan-4  O1   0.020
 01E  plan-4  N1   0.020
 01E  plan-4  CA2  0.020
 01E  plan-4  H1   0.020
 01E  plan-5  CA2  0.020
 01E  plan-5  C2   0.020
 01E  plan-5  O2   0.020
 01E  plan-5  N2   0.020
 01E  plan-5  CA3  0.020
 01E  plan-5  H2   0.020
 01E  plan-6  C3   0.020
 01E  plan-6  C11  0.020
 01E  plan-6  O11  0.020
 01E  plan-6  N21  0.020
 01E  plan-6  C31  0.020
 01E  plan-6  HN2  0.020

