# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 17:29:08 2022
#   Inital geometry file: a 214 line input string
#   Ligand name: N~2~-[(2S,4S,5S)-5-(acetylamino)-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoyl]-L-glutaminyl-L-argininamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=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
 U0E  U0E  N~2~-[(2S,4S,5S)-5-(acetylamino)-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoyl]-L-glutaminyl-L-argininamide  ligand  94  42  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U0E
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
 U0E  C1    C  CH3   0  -0.774  46.4321  21.4362  67.8363
 U0E  C2    C  C     0   0.530  45.5088  21.3528  66.6444
 U0E  C3    C  CH1   0  -0.105  44.7899  19.8865  64.7746
 U0E  C4    C  CH2   0  -0.428  45.7044  19.3602  63.6559
 U0E  C5    C  CH1   0  -0.234  46.2227  20.4167  62.6751
 U0E  C6    C  CH2   0  -0.419  45.1081  20.9527  61.7747
 U0E  C7    C  CH2   0  -0.426  45.6362  21.9450  60.7437
 U0E  C8    C  CH2   0  -0.427  46.3904  23.0882  61.4131
 U0E  C9    C  CH2   0  -0.426  47.5095  22.5562  62.3019
 U0E  C10   C  CH2   0  -0.422  46.9707  21.5733  63.3380
 U0E  C11   C  CH1   0   0.053  43.6495  18.9127  65.0916
 U0E  C12   C  CH2   0  -0.441  42.6846  19.4837  66.1283
 U0E  C13   C  CH1   0  -0.379  41.4606  18.6102  66.3925
 U0E  C14   C  CH1   0  -0.220  40.6470  19.0962  67.6196
 U0E  C15   C  CH3   0  -0.659  40.1649  20.5399  67.5244
 U0E  C16   C  CH3   0  -0.672  39.4771  18.1689  67.9399
 U0E  C17   C  C     0   0.567  40.5808  18.5110  65.1588
 U0E  C18   C  CH1   0  -0.217  39.0962  16.9979  63.9193
 U0E  C19   C  CH2   0  -0.450  39.6462  16.3271  62.6524
 U0E  C20   C  CH2   0  -0.562  40.3603  14.9958  62.8657
 U0E  C21   C  C     0   0.489  39.5319  13.7787  63.2378
 U0E  C22   C  C     0   0.573  38.0080  16.1655  64.5920
 U0E  C23   C  CH1   0  -0.221  35.6244  15.6003  64.5106
 U0E  C24   C  C     0   0.527  34.8582  15.0486  63.3096
 U0E  C25   C  CH2   0  -0.414  34.7127  16.5167  65.3411
 U0E  C26   C  CH2   0  -0.440  35.4150  17.0905  66.5636
 U0E  C27   C  CH2   0  -0.270  34.4963  17.9785  67.3949
 U0E  C28   C  C     0   0.551  35.4605  17.8575  69.6483
 U0E  N1    N  NH1   0  -0.620  45.5672  20.1985  65.9585
 U0E  N2    N  NH1   0  -0.629  40.1234  17.2709  64.8906
 U0E  N3    N  NH2   0  -0.798  38.3531  13.6457  62.6057
 U0E  N4    N  NH1   0  -0.624  36.7942  16.2966  64.0433
 U0E  N6    N  NH1   0  -0.637  35.1488  18.5882  68.5310
 U0E  N7    N  N     0  -0.712  34.9622  16.6905  69.8331
 U0E  N8    N  NH2   0  -0.840  36.3498  18.4971  70.4894
 U0E  O1    O  O     0  -0.508  44.7790  22.2878  66.3386
 U0E  O2    O  OH1   0  -0.675  44.2246  17.6912  65.5130
 U0E  O3    O  O     0  -0.486  40.2987  19.4827  64.4712
 U0E  O4    O  O     0  -0.486  39.9532  12.9394  64.0198
 U0E  O5    O  O     0  -0.485  38.2585  15.4414  65.5441
 U0E  O6    O  O     0  -0.475  34.9616  15.5464  62.1995
 U0E  H11A  H  HCH3  0   0.261  45.8498  21.6561  68.7309
 U0E  H12   H  HCH3  0   0.246  47.0059  20.5285  68.0136
 U0E  H13A  H  HCH3  0   0.262  47.1297  22.2618  67.6936
 U0E  H3    H  HCH1  0   0.258  44.3159  20.8168  64.4559
 U0E  H41   H  HCH2  0   0.232  46.5523  18.8309  64.1003
 U0E  H42   H  HCH2  0   0.232  45.1644  18.6081  63.0729
 U0E  H5    H  HCH1  0   0.211  46.9411  19.9036  62.0212
 U0E  H61   H  HCH2  0   0.221  44.6077  20.1192  61.2732
 U0E  H62   H  HCH2  0   0.209  44.3448  21.4480  62.3863
 U0E  H71   H  HCH2  0   0.206  46.3097  21.4247  60.0539
 U0E  H72   H  HCH2  0   0.223  44.8128  22.3332  60.1390
 U0E  H81   H  HCH2  0   0.223  46.7930  23.7712  60.6609
 U0E  H82   H  HCH2  0   0.206  45.6922  23.6720  62.0234
 U0E  H91   H  HCH2  0   0.205  48.2590  22.0556  61.6787
 U0E  H92   H  HCH2  0   0.222  48.0234  23.3818  62.8005
 U0E  H101  H  HCH2  0   0.213  46.2965  22.1140  64.0095
 U0E  H102  H  HCH2  0   0.217  47.7874  21.1890  63.9560
 U0E  H11   H  HCH1  0   0.215  43.1083  18.7760  64.1441
 U0E  H121  H  HCH2  0   0.233  43.2134  19.6241  67.0751
 U0E  H122  H  HCH2  0   0.229  42.3657  20.4729  65.7958
 U0E  H13   H  HCH1  0   0.246  41.8050  17.6031  66.6544
 U0E  H14   H  HCH1  0   0.232  41.3493  19.0372  68.4585
 U0E  H151  H  HCH3  0   0.226  39.6804  20.8294  68.4585
 U0E  H152  H  HCH3  0   0.231  40.9818  21.2414  67.3540
 U0E  H153  H  HCH3  0   0.220  39.4366  20.6722  66.7239
 U0E  H161  H  HCH3  0   0.229  39.0351  18.4324  68.9020
 U0E  H162  H  HCH3  0   0.225  38.6831  18.2397  67.1930
 U0E  H163  H  HCH3  0   0.226  39.7901  17.1246  67.9952
 U0E  H18   H  HCH1  0   0.288  38.6663  17.9545  63.6153
 U0E  H191  H  HCH2  0   0.246  38.8446  16.2409  61.9149
 U0E  H192  H  HCH2  0   0.268  40.3640  17.0238  62.2156
 U0E  H201  H  HCH2  0   0.282  40.8816  14.7404  61.9377
 U0E  H202  H  HCH2  0   0.257  41.1372  15.1070  63.6227
 U0E  H23   H  HCH1  0   0.280  35.9569  14.7705  65.1372
 U0E  H251  H  HCH2  0   0.233  34.3473  17.3290  64.7041
 U0E  H252  H  HCH2  0   0.240  33.8339  15.9466  65.6547
 U0E  H261  H  HCH2  0   0.226  35.7923  16.2787  67.1893
 U0E  H262  H  HCH2  0   0.227  36.2798  17.6822  66.2516
 U0E  H271  H  HCH2  0   0.235  34.1016  18.7851  66.7728
 U0E  H272  H  HCH2  0   0.231  33.6377  17.4075  67.7493
 U0E  HN1   H  HNH1  0   0.391  46.1942  19.4835  66.2909
 U0E  HN2   H  HNH1  0   0.400  40.3464  16.5293  65.5375
 U0E  HN31  H  HNH2  0   0.404  38.0053  14.3170  61.9441
 U0E  HN32  H  HNH2  0   0.397  37.7736  12.8424  62.7866
 U0E  HN4   H  HNH1  0   0.401  36.6708  16.9312  63.2684
 U0E  HN51  H  HNH2  0   0.412  33.9994  13.6155  64.5112
 U0E  HN52  H  HNH2  0   0.403  33.4551  13.6276  62.8792
 U0E  HN6   H  HNH1  0   0.378  35.7961  19.3255  68.2987
 U0E  HN7   H  H     0   0.315  35.2352  16.3229  70.7370
 U0E  HN81  H  HNH2  0   0.384  36.3823  18.1379  71.4303
 U0E  HN82  H  HNH2  0   0.381  36.3350  19.5058  70.4763
 U0E  HO2   H  HOH1  0   0.453  43.5929  16.9803  65.3737
 U0E  N5    N  NH2   0  -0.798  34.0512  14.0186  63.5908

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
 U0E  C1   C2    single  1.510  0.020  1.510
 U0E  C1   H11A  single  0.970  0.020  1.090
 U0E  C1   H12   single  0.970  0.020  1.090
 U0E  C1   H13A  single  0.970  0.020  1.090
 U0E  C2   N1    single  1.344  0.020  1.344
 U0E  C2   O1    double  1.225  0.020  1.225
 U0E  C3   C4    single  1.538  0.020  1.538
 U0E  C3   C11   single  1.533  0.020  1.533
 U0E  C3   N1    single  1.450  0.020  1.450
 U0E  C3   H3    single  0.970  0.020  1.090
 U0E  C4   C5    single  1.532  0.020  1.532
 U0E  C4   H41   single  0.970  0.020  1.090
 U0E  C4   H42   single  0.970  0.020  1.090
 U0E  C5   C6    single  1.530  0.020  1.530
 U0E  C5   C10   single  1.529  0.020  1.529
 U0E  C5   H5    single  0.970  0.020  1.090
 U0E  C6   C7    single  1.525  0.020  1.525
 U0E  C6   H61   single  0.970  0.020  1.090
 U0E  C6   H62   single  0.970  0.020  1.090
 U0E  C7   C8    single  1.524  0.020  1.524
 U0E  C7   H71   single  0.970  0.020  1.090
 U0E  C7   H72   single  0.970  0.020  1.090
 U0E  C8   C9    single  1.525  0.020  1.525
 U0E  C8   H81   single  0.970  0.020  1.090
 U0E  C8   H82   single  0.970  0.020  1.090
 U0E  C9   C10   single  1.526  0.020  1.526
 U0E  C9   H91   single  0.970  0.020  1.090
 U0E  C9   H92   single  0.970  0.020  1.090
 U0E  C10  H101  single  0.970  0.020  1.090
 U0E  C10  H102  single  0.970  0.020  1.090
 U0E  C11  C12   single  1.527  0.020  1.527
 U0E  C11  O2    single  1.414  0.020  1.414
 U0E  C11  H11   single  0.970  0.020  1.090
 U0E  C12  C13   single  1.527  0.020  1.527
 U0E  C12  H121  single  0.970  0.020  1.090
 U0E  C12  H122  single  0.970  0.020  1.090
 U0E  C13  C14   single  1.550  0.020  1.550
 U0E  C13  C17   single  1.519  0.020  1.519
 U0E  C13  H13   single  0.970  0.020  1.090
 U0E  C14  C15   single  1.525  0.020  1.525
 U0E  C14  C16   single  1.527  0.020  1.527
 U0E  C14  H14   single  0.970  0.020  1.090
 U0E  C15  H151  single  0.970  0.020  1.090
 U0E  C15  H152  single  0.970  0.020  1.090
 U0E  C15  H153  single  0.970  0.020  1.090
 U0E  C16  H161  single  0.970  0.020  1.090
 U0E  C16  H162  single  0.970  0.020  1.090
 U0E  C16  H163  single  0.970  0.020  1.090
 U0E  C17  N2    single  1.349  0.020  1.349
 U0E  C17  O3    double  1.223  0.020  1.223
 U0E  C18  C19   single  1.535  0.020  1.535
 U0E  C18  C22   single  1.526  0.020  1.526
 U0E  C18  N2    single  1.440  0.020  1.440
 U0E  C18  H18   single  0.970  0.020  1.090
 U0E  C19  C20   single  1.526  0.020  1.526
 U0E  C19  H191  single  0.970  0.020  1.090
 U0E  C19  H192  single  0.970  0.020  1.090
 U0E  C20  C21   single  1.519  0.020  1.519
 U0E  C20  H201  single  0.970  0.020  1.090
 U0E  C20  H202  single  0.970  0.020  1.090
 U0E  C21  N3    single  1.344  0.020  1.344
 U0E  C21  O4    double  1.222  0.020  1.222
 U0E  C22  N4    single  1.338  0.020  1.338
 U0E  C22  O5    double  1.222  0.020  1.222
 U0E  C23  C24   single  1.528  0.020  1.528
 U0E  C23  C25   single  1.536  0.020  1.536
 U0E  C23  N4    single  1.439  0.020  1.439
 U0E  C23  H23   single  0.970  0.020  1.090
 U0E  C24  N5    single  1.338  0.020  1.338
 U0E  C24  O6    double  1.221  0.020  1.221
 U0E  C25  C26   single  1.522  0.020  1.522
 U0E  C25  H251  single  0.970  0.020  1.090
 U0E  C25  H252  single  0.970  0.020  1.090
 U0E  C26  C27   single  1.524  0.020  1.524
 U0E  C26  H261  single  0.970  0.020  1.090
 U0E  C26  H262  single  0.970  0.020  1.090
 U0E  C27  N6    single  1.445  0.020  1.445
 U0E  C27  H271  single  0.970  0.020  1.090
 U0E  C27  H272  single  0.970  0.020  1.090
 U0E  C28  N6    single  1.371  0.020  1.371
 U0E  C28  N7    double  1.282  0.020  1.282
 U0E  C28  N8    single  1.381  0.020  1.381
 U0E  N1   HN1   single  0.860  0.020  1.020
 U0E  N2   HN2   single  0.860  0.020  1.020
 U0E  N3   HN31  single  0.860  0.020  1.020
 U0E  N3   HN32  single  0.860  0.020  1.020
 U0E  N4   HN4   single  0.860  0.020  1.020
 U0E  N5   HN51  single  0.860  0.020  1.020
 U0E  N5   HN52  single  0.860  0.020  1.020
 U0E  N6   HN6   single  0.890  0.020  1.040
 U0E  N7   HN7   single  0.890  0.020  1.040
 U0E  N8   HN81  single  0.890  0.020  1.040
 U0E  N8   HN82  single  0.890  0.020  1.040
 U0E  O2   HO2   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
 U0E  H13A  C1   H12   108.39  3.000
 U0E  H13A  C1   H11A  107.25  3.000
 U0E  H12   C1   H11A  108.44  3.000
 U0E  H13A  C1   C2    109.25  3.000
 U0E  H12   C1   C2    113.89  3.000
 U0E  H11A  C1   C2    109.42  3.000
 U0E  O1    C2   N1    123.65  3.000
 U0E  O1    C2   C1    121.28  3.000
 U0E  N1    C2   C1    115.07  3.000
 U0E  H3    C3   N1    106.72  3.000
 U0E  H3    C3   C11   106.18  3.000
 U0E  N1    C3   C11   111.51  3.000
 U0E  H3    C3   C4    109.73  3.000
 U0E  N1    C3   C4    110.42  3.000
 U0E  C11   C3   C4    112.05  3.000
 U0E  H42   C4   H41   105.46  3.000
 U0E  H42   C4   C5    107.45  3.000
 U0E  H41   C4   C5    109.36  3.000
 U0E  H42   C4   C3    109.23  3.000
 U0E  H41   C4   C3    109.33  3.000
 U0E  C5    C4   C3    115.52  3.000
 U0E  H5    C5   C10   106.95  3.000
 U0E  H5    C5   C6    106.84  3.000
 U0E  C10   C5   C6    110.28  3.000
 U0E  H5    C5   C4    106.27  3.000
 U0E  C10   C5   C4    114.19  3.000
 U0E  C6    C5   C4    111.83  3.000
 U0E  H62   C6   H61   106.35  3.000
 U0E  H62   C6   C7    108.92  3.000
 U0E  H61   C6   C7    110.13  3.000
 U0E  H62   C6   C5    109.70  3.000
 U0E  H61   C6   C5    109.64  3.000
 U0E  C7    C6   C5    111.93  3.000
 U0E  H72   C7   H71   106.47  3.000
 U0E  H72   C7   C8    110.45  3.000
 U0E  H71   C7   C8    109.18  3.000
 U0E  H72   C7   C6    110.14  3.000
 U0E  H71   C7   C6    109.24  3.000
 U0E  C8    C7   C6    111.24  3.000
 U0E  H82   C8   H81   106.57  3.000
 U0E  H82   C8   C9    109.20  3.000
 U0E  H81   C8   C9    110.41  3.000
 U0E  H82   C8   C7    109.20  3.000
 U0E  H81   C8   C7    110.40  3.000
 U0E  C9    C8   C7    110.94  3.000
 U0E  H92   C9   H91   106.44  3.000
 U0E  H92   C9   C10   110.05  3.000
 U0E  H91   C9   C10   109.47  3.000
 U0E  H92   C9   C8    110.33  3.000
 U0E  H91   C9   C8    109.26  3.000
 U0E  C10   C9   C8    111.17  3.000
 U0E  H102  C10  H101  106.67  3.000
 U0E  H102  C10  C9    110.26  3.000
 U0E  H101  C10  C9    108.41  3.000
 U0E  H102  C10  C5    110.15  3.000
 U0E  H101  C10  C5    109.78  3.000
 U0E  C9    C10  C5    111.44  3.000
 U0E  H11   C11  O2    110.45  3.000
 U0E  H11   C11  C12   108.69  3.000
 U0E  O2    C11  C12   112.19  3.000
 U0E  H11   C11  C3    105.48  3.000
 U0E  O2    C11  C3    107.93  3.000
 U0E  C12   C11  C3    111.90  3.000
 U0E  H122  C12  H121  106.78  3.000
 U0E  H122  C12  C13   109.70  3.000
 U0E  H121  C12  C13   108.14  3.000
 U0E  H122  C12  C11   108.47  3.000
 U0E  H121  C12  C11   109.28  3.000
 U0E  C13   C12  C11   114.21  3.000
 U0E  H13   C13  C17   108.43  3.000
 U0E  H13   C13  C14   105.29  3.000
 U0E  C17   C13  C14   111.07  3.000
 U0E  H13   C13  C12   108.37  3.000
 U0E  C17   C13  C12   111.18  3.000
 U0E  C14   C13  C12   112.23  3.000
 U0E  H14   C14  C16   107.33  3.000
 U0E  H14   C14  C15   107.54  3.000
 U0E  C16   C14  C15   110.23  3.000
 U0E  H14   C14  C13   104.64  3.000
 U0E  C16   C14  C13   112.19  3.000
 U0E  C15   C14  C13   114.41  3.000
 U0E  H153  C15  H152  107.92  3.000
 U0E  H153  C15  H151  107.44  3.000
 U0E  H152  C15  H151  107.20  3.000
 U0E  H153  C15  C14   111.83  3.000
 U0E  H152  C15  C14   112.46  3.000
 U0E  H151  C15  C14   109.76  3.000
 U0E  H163  C16  H162  107.77  3.000
 U0E  H163  C16  H161  107.61  3.000
 U0E  H162  C16  H161  107.02  3.000
 U0E  H163  C16  C14   111.84  3.000
 U0E  H162  C16  C14   111.97  3.000
 U0E  H161  C16  C14   110.41  3.000
 U0E  O3    C17  N2    122.71  3.000
 U0E  O3    C17  C13   122.57  3.000
 U0E  N2    C17  C13   114.72  3.000
 U0E  H18   C18  N2    107.61  3.000
 U0E  H18   C18  C22   108.65  3.000
 U0E  N2    C18  C22   108.34  3.000
 U0E  H18   C18  C19   107.10  3.000
 U0E  N2    C18  C19   112.57  3.000
 U0E  C22   C18  C19   112.38  3.000
 U0E  H192  C19  H191  105.23  3.000
 U0E  H192  C19  C20   107.77  3.000
 U0E  H191  C19  C20   111.65  3.000
 U0E  H192  C19  C18   106.67  3.000
 U0E  H191  C19  C18   109.18  3.000
 U0E  C20   C19  C18   115.69  3.000
 U0E  H202  C20  H201  105.84  3.000
 U0E  H202  C20  C21   107.48  3.000
 U0E  H201  C20  C21   106.29  3.000
 U0E  H202  C20  C19   109.97  3.000
 U0E  H201  C20  C19   107.93  3.000
 U0E  C21   C20  C19   118.57  3.000
 U0E  O4    C21  N3    122.36  3.000
 U0E  O4    C21  C20   121.28  3.000
 U0E  N3    C21  C20   116.26  3.000
 U0E  O5    C22  N4    124.29  3.000
 U0E  O5    C22  C18   121.35  3.000
 U0E  N4    C22  C18   114.36  3.000
 U0E  H23   C23  N4    107.85  3.000
 U0E  H23   C23  C25   108.90  3.000
 U0E  N4    C23  C25   111.67  3.000
 U0E  H23   C23  C24   109.24  3.000
 U0E  N4    C23  C24   109.09  3.000
 U0E  C25   C23  C24   110.05  3.000
 U0E  O6    C24  N5    123.78  3.000
 U0E  O6    C24  C23   121.67  3.000
 U0E  N5    C24  C23   114.53  3.000
 U0E  H252  C25  H251  106.58  3.000
 U0E  H252  C25  C26   109.69  3.000
 U0E  H251  C25  C26   109.97  3.000
 U0E  H252  C25  C23   108.72  3.000
 U0E  H251  C25  C23   109.02  3.000
 U0E  C26   C25  C23   112.66  3.000
 U0E  H262  C26  H261  107.00  3.000
 U0E  H262  C26  C27   108.48  3.000
 U0E  H261  C26  C27   109.20  3.000
 U0E  H262  C26  C25   109.86  3.000
 U0E  H261  C26  C25   109.83  3.000
 U0E  C27   C26  C25   112.30  3.000
 U0E  H272  C27  H271  106.70  3.000
 U0E  H272  C27  N6    108.72  3.000
 U0E  H271  C27  N6    107.42  3.000
 U0E  H272  C27  C26   110.29  3.000
 U0E  H271  C27  C26   109.72  3.000
 U0E  N6    C27  C26   113.72  3.000
 U0E  N8    C28  N7    125.73  3.000
 U0E  N8    C28  N6    113.32  3.000
 U0E  N7    C28  N6    120.95  3.000
 U0E  HN1   N1   C3    116.76  3.000
 U0E  HN1   N1   C2    117.92  3.000
 U0E  C3    N1   C2    125.32  3.000
 U0E  HN2   N2   C18   116.80  3.000
 U0E  HN2   N2   C17   118.25  3.000
 U0E  C18   N2   C17   123.39  3.000
 U0E  HN32  N3   HN31  116.88  3.000
 U0E  HN32  N3   C21   119.95  3.000
 U0E  HN31  N3   C21   123.17  3.000
 U0E  HN4   N4   C23   117.01  3.000
 U0E  HN4   N4   C22   119.16  3.000
 U0E  C23   N4   C22   123.82  3.000
 U0E  HN6   N6   C28   115.57  3.000
 U0E  HN6   N6   C27   114.66  3.000
 U0E  C28   N6   C27   121.23  3.000
 U0E  HN7   N7   C28   110.73  3.000
 U0E  HN82  N8   HN81  111.65  3.000
 U0E  HN82  N8   C28   116.46  3.000
 U0E  HN81  N8   C28   115.11  3.000
 U0E  HO2   O2   C11   109.17  3.000
 U0E  HN52  N5   HN51  117.40  3.000
 U0E  HN52  N5   C24   120.48  3.000
 U0E  HN51  N5   C24   122.12  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
 U0E  CONST_01  C3    N1   C2   C1    180.00   0.0  0
 U0E  CONST_02  O1    C2   N1   C3      0.00   0.0  0
 U0E  CONST_03  C18   N2   C17  C13   180.00   0.0  0
 U0E  CONST_04  C23   N4   C22  C18   180.00   0.0  0
 U0E  CONST_05  O3    C17  N2   C18     0.00   0.0  0
 U0E  CONST_06  O5    C22  N4   C23     0.00   0.0  0
 U0E  CONST_07  N7    C28  N6   C27     0.00   0.0  0
 U0E  CONST_08  N8    C28  N6   C27   180.00   0.0  0
 U0E  CONST_09  HN1   N1   C2   C1      0.00   0.0  0
 U0E  CONST_10  HN2   N2   C17  C13     0.00   0.0  0
 U0E  CONST_11  HN4   N4   C22  C18     0.00   0.0  0
 U0E  CONST_12  HN31  N3   C21  C20     0.00   0.0  0
 U0E  CONST_13  HN32  N3   C21  C20   180.00   0.0  0
 U0E  CONST_14  HN51  N5   C24  C23     0.00   0.0  0
 U0E  CONST_15  HN52  N5   C24  C23   180.00   0.0  0
 U0E  CONST_16  HN7   N7   C28  N6    180.00   0.0  0
 U0E  Var_01    C8    C7   C6   C5    -55.35  30.0  1
 U0E  Var_02    C8    C9   C10  C5     56.43  30.0  1
 U0E  Var_03    C9    C8   C7   C6     55.24  30.0  1
 U0E  Var_04    C10   C9   C8   C7    -55.88  30.0  1
 U0E  Var_05    C21   C20  C19  C18    71.22  30.0  3
 U0E  Var_06    N3    C21  C20  C19    40.20  30.0  3
 U0E  Var_07    C27   C26  C25  C23  -178.99  30.0  3
 U0E  Var_08    N6    C27  C26  C25  -177.37  30.0  3
 U0E  Var_09    C28   N6   C27  C26   -74.31  30.0  3
 U0E  Var_10    H151  C15  C14  C13  -175.04  30.0  3
 U0E  Var_11    H161  C16  C14  C13   169.94  30.0  3
 U0E  Var_12    H11A  C1   C2   N1   -123.75  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
 U0E  chir_01  C3   C4   C11  N1   negativ
 U0E  chir_02  C5   C4   C6   C10  negativ
 U0E  chir_03  C11  O2   C12  C3   negativ
 U0E  chir_04  C13  C12  C14  C17  negativ
 U0E  chir_05  C18  N2   C19  C22  negativ
 U0E  chir_06  C23  N4   C24  C25  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
 U0E  plan-1  C1    0.020
 U0E  plan-1  C2    0.020
 U0E  plan-1  C3    0.020
 U0E  plan-1  N1    0.020
 U0E  plan-1  O1    0.020
 U0E  plan-1  HN1   0.020
 U0E  plan-2  C27   0.020
 U0E  plan-2  C28   0.020
 U0E  plan-2  N6    0.020
 U0E  plan-2  N7    0.020
 U0E  plan-2  N8    0.020
 U0E  plan-2  HN6   0.020
 U0E  plan-2  HN7   0.020
 U0E  plan-2  HN81  0.020
 U0E  plan-2  HN82  0.020
 U0E  plan-3  C13   0.020
 U0E  plan-3  C17   0.020
 U0E  plan-3  C18   0.020
 U0E  plan-3  N2    0.020
 U0E  plan-3  O3    0.020
 U0E  plan-3  HN2   0.020
 U0E  plan-4  C20   0.020
 U0E  plan-4  C21   0.020
 U0E  plan-4  N3    0.020
 U0E  plan-4  O4    0.020
 U0E  plan-4  HN31  0.020
 U0E  plan-4  HN32  0.020
 U0E  plan-5  C18   0.020
 U0E  plan-5  C22   0.020
 U0E  plan-5  C23   0.020
 U0E  plan-5  N4    0.020
 U0E  plan-5  O5    0.020
 U0E  plan-5  HN4   0.020
 U0E  plan-6  C23   0.020
 U0E  plan-6  C24   0.020
 U0E  plan-6  O6    0.020
 U0E  plan-6  HN51  0.020
 U0E  plan-6  HN52  0.020
 U0E  plan-6  N5    0.020

