# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 23:56:16 2022
#   Inital geometry file: a 208 line input string
#   Ligand name: ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@@H](O)CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
#
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
 AZ0  AZ0  'ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate'  peptide  90  42  .  2019-03-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_AZ0
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
 AZ0  C11   C  C     0   0.763  -16.4255  10.6757  -51.0783
 AZ0  O11   O  O     0  -0.512  -17.0314  10.9227  -50.0560
 AZ0  O2    O  O2    0  -0.477  -16.8401   9.8148  -52.0110
 AZ0  C2    C  CH2   0  -0.239  -18.0663   9.1192  -51.7556
 AZ0  C3    C  CR6   0   0.075  -18.3435   8.2686  -52.9572
 AZ0  C4    C  CR16  0  -0.290  -19.1210   8.7585  -54.0021
 AZ0  C5    C  CR16  0  -0.240  -19.3604   7.9825  -55.1279
 AZ0  C6    C  CR16  0  -0.260  -18.8185   6.7071  -55.2193
 AZ0  C7    C  CR16  0  -0.240  -18.0406   6.2105  -54.1811
 AZ0  C8    C  CR16  0  -0.287  -17.8048   6.9889  -53.0565
 AZ0  N     N  NH1   0  -0.662  -15.2382  11.2206  -51.4088
 AZ0  CA    C  CH1   0  -0.205  -14.6618  12.2547  -50.5962
 AZ0  C     C  C     0   0.556  -15.5023  13.5313  -50.6312
 AZ0  O     O  O     0  -0.470  -16.1224  13.8688  -51.6243
 AZ0  CB    C  CH2   0  -0.451  -13.2615  12.6172  -51.1017
 AZ0  CG    C  CH1   0  -0.233  -12.2314  11.4869  -51.0654
 AZ0  CD1   C  CH3   0  -0.655  -10.9046  12.0102  -51.6067
 AZ0  CD2   C  CH3   0  -0.663  -12.0533  10.9130  -49.6643
 AZ0  N1    N  NH1   0  -0.628  -15.4325  14.2680  -49.5032
 AZ0  CA1   C  CH1   0  -0.217  -15.8154  15.6635  -49.4533
 AZ0  C1    C  C     0   0.561  -14.6008  16.4787  -49.8928
 AZ0  O1    O  O     0  -0.445  -13.5778  16.5188  -49.2409
 AZ0  CB1   C  CH2   0  -0.411  -16.2539  16.0617  -48.0490
 AZ0  CG1   C  CH1   0  -0.262  -16.6150  17.5407  -47.8874
 AZ0  CD11  C  CH3   0  -0.664  -17.7424  17.9721  -48.8211
 AZ0  CD21  C  CH3   0  -0.645  -16.9921  17.8150  -46.4352
 AZ0  CAD   C  C     0   0.597  -15.0317  21.5923  -48.9592
 AZ0  OAC   O  O2    0  -0.434  -14.6249  22.4712  -48.0558
 AZ0  CAB   C  CH2   0  -0.177  -13.2492  22.7532  -47.7491
 AZ0  CAA   C  CH3   0  -0.679  -13.1979  24.1100  -47.0895
 AZ0  CAF   C  CH1   0  -0.141  -13.9823  20.7525  -49.6827
 AZ0  OAJ   O  OH1   0  -0.659  -13.3524  19.9667  -48.6970
 AZ0  CAG   C  CH2   0  -0.593  -14.6180  19.8852  -50.7606
 AZ0  CAH   C  C     0   0.557  -13.5383  19.1159  -51.4933
 AZ0  OAI   O  O     0  -0.472  -12.5692  19.6944  -51.9530
 AZ0  NAK   N  NT    0  -0.325  -13.6971  17.7722  -51.6510
 AZ0  NAL   N  NH1   0  -0.516  -14.7505  17.1212  -51.0763
 AZ0  CAN   C  CH2   0  -0.273  -12.7481  16.9374  -52.3754
 AZ0  CAO   C  CH1   0  -0.257  -13.3391  16.2882  -53.6247
 AZ0  CAP   C  CH3   0  -0.652  -13.8505  17.3259  -54.6163
 AZ0  CAM   C  CH3   0  -0.662  -12.2764  15.3964  -54.2569
 AZ0  H21   H  HCH2  0   0.247  -17.9657   8.5036  -50.8589
 AZ0  H22   H  HCH2  0   0.248  -18.8769   9.8321  -51.5911
 AZ0  H41   H  HCR6  0   0.254  -19.5487   9.7518  -53.9313
 AZ0  H51   H  HCR6  0   0.256  -19.9711   8.3722  -55.9320
 AZ0  H61   H  HCR6  0   0.257  -19.0059   6.0991  -56.0950
 AZ0  H71   H  HCR6  0   0.256  -17.6194   5.2156  -54.2462
 AZ0  H81   H  HCR6  0   0.254  -17.2022   6.5959  -52.2458
 AZ0  H     H  HNH1  0   0.404  -14.8658  11.0577  -52.3317
 AZ0  HA    H  HCH1  0   0.277  -14.5881  11.9016  -49.5636
 AZ0  HB2   H  HCH2  0   0.253  -13.3459  12.9992  -52.1249
 AZ0  HB3   H  HCH2  0   0.247  -12.8903  13.4488  -50.4939
 AZ0  HG    H  HCH1  0   0.225  -12.5676  10.6800  -51.7254
 AZ0  HD11  H  HCH3  0   0.230  -11.0164  12.4207  -52.6121
 AZ0  HD12  H  HCH3  0   0.215  -10.5095  12.8032  -50.9672
 AZ0  HD13  H  HCH3  0   0.230  -10.1565  11.2176  -51.6527
 AZ0  HD21  H  HCH3  0   0.217  -11.7796  11.6969  -48.9540
 AZ0  HD22  H  HCH3  0   0.231  -12.9590  10.4298  -49.2952
 AZ0  HD23  H  HCH3  0   0.232  -11.2611  10.1632  -49.6522
 AZ0  H1    H  HNH1  0   0.405  -14.8450  13.9346  -48.7524
 AZ0  HA1   H  HCH1  0   0.282  -16.6441  15.7998  -50.1489
 AZ0  HB21  H  HCH2  0   0.244  -17.1197  15.4486  -47.7810
 AZ0  HB31  H  HCH2  0   0.238  -15.4586  15.8085  -47.3415
 AZ0  HG1   H  HCH1  0   0.226  -15.7286  18.1454  -48.1126
 AZ0  HD14  H  HCH3  0   0.223  -18.6337  17.3607  -48.6619
 AZ0  HD15  H  HCH3  0   0.232  -18.0157  19.0121  -48.6389
 AZ0  HD16  H  HCH3  0   0.227  -17.4698  17.8951  -49.8748
 AZ0  HD24  H  HCH3  0   0.226  -16.1867  17.5367  -45.7536
 AZ0  HD25  H  HCH3  0   0.228  -17.2098  18.8727  -46.2803
 AZ0  HD26  H  HCH3  0   0.216  -17.8811  17.2478  -46.1493
 AZ0  HAB   H  HCH2  0   0.242  -12.8654  21.9820  -47.0819
 AZ0  HABA  H  HCH2  0   0.235  -12.6421  22.7555  -48.6559
 AZ0  HAA   H  HCH3  0   0.239  -12.1653  24.3388  -46.8271
 AZ0  HAAA  H  HCH3  0   0.236  -13.5560  24.8937  -47.7565
 AZ0  HAAB  H  HCH3  0   0.238  -13.7879  24.1329  -46.1734
 AZ0  HAF   H  HCH1  0   0.279  -13.2719  21.4352  -50.1638
 AZ0  HOAJ  H  HOH1  0   0.467  -12.4128  19.9017  -48.8930
 AZ0  HAG   H  HCH2  0   0.286  -15.3888  19.2521  -50.3314
 AZ0  HAGA  H  HCH2  0   0.289  -15.1054  20.5226  -51.5037
 AZ0  HNAA  H  HNH1  0   0.423  -15.5770  16.9853  -51.6414
 AZ0  HAN   H  HCH2  0   0.255  -11.8976  17.5604  -52.6471
 AZ0  HANA  H  HCH2  0   0.255  -12.3792  16.1648  -51.6956
 AZ0  HAO   H  HCH1  0   0.224  -14.1766  15.6490  -53.3220
 AZ0  HAP   H  HCH3  0   0.228  -14.6463  17.9401  -54.1923
 AZ0  HAPA  H  HCH3  0   0.217  -13.0450  17.9926  -54.9320
 AZ0  HAPB  H  HCH3  0   0.232  -14.2513  16.8426  -55.5081
 AZ0  HAM   H  HCH3  0   0.233  -12.6749  14.8701  -55.1248
 AZ0  HAMA  H  HCH3  0   0.220  -11.4191  15.9853  -54.5912
 AZ0  HAMB  H  HCH3  0   0.235  -11.9101  14.6454  -53.5540
 AZ0  OAE   O  O     0  -0.426  -16.2136  21.4856  -49.1634

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
 AZ0  N     CA    single    1.458  0.019  1.458
 AZ0  N     H     single    0.860  0.020  0.860
 AZ0  CA    C     single    1.525  0.021  1.525
 AZ0  CA    CB    single    1.521  0.033  1.521
 AZ0  CA    HA    single    0.970  0.020  0.970
 AZ0  C     O     double    1.231  0.020  1.231
 AZ0  CB    CG    single    1.530  0.020  1.530
 AZ0  CB    HB2   single    0.970  0.020  1.090
 AZ0  CB    HB3   single    0.970  0.020  1.090
 AZ0  CG    CD1   single    1.526  0.020  1.526
 AZ0  CG    CD2   single    1.524  0.020  1.524
 AZ0  CG    HG    single    0.970  0.020  1.090
 AZ0  CD1   HD11  single    0.970  0.020  1.090
 AZ0  CD1   HD12  single    0.970  0.020  1.090
 AZ0  CD1   HD13  single    0.970  0.020  1.090
 AZ0  CD2   HD21  single    0.970  0.020  1.090
 AZ0  CD2   HD22  single    0.970  0.020  1.090
 AZ0  CD2   HD23  single    0.970  0.020  1.090
 AZ0  N1    CA1   single    1.448  0.020  1.448
 AZ0  N1    H1    single    0.890  0.020  1.040
 AZ0  CA1   C1    single    1.527  0.020  1.527
 AZ0  CA1   CB1   single    1.524  0.020  1.524
 AZ0  CA1   HA1   single    0.970  0.020  1.090
 AZ0  C1    O1    double    1.214  0.020  1.214
 AZ0  CB1   CG1   single    1.531  0.020  1.531
 AZ0  CB1   HB21  single    0.970  0.020  1.090
 AZ0  CB1   HB31  single    0.970  0.020  1.090
 AZ0  CG1   CD11  single    1.526  0.020  1.526
 AZ0  CG1   CD21  single    1.525  0.020  1.525
 AZ0  CG1   HG1   single    0.970  0.020  1.090
 AZ0  CD11  HD14  single    0.970  0.020  1.090
 AZ0  CD11  HD15  single    0.970  0.020  1.090
 AZ0  CD11  HD16  single    0.970  0.020  1.090
 AZ0  CD21  HD24  single    0.970  0.020  1.090
 AZ0  CD21  HD25  single    0.970  0.020  1.090
 AZ0  CD21  HD26  single    0.970  0.020  1.090
 AZ0  OAE   CAD   double    1.204  0.020  1.204
 AZ0  CAD   OAC   single    1.324  0.020  1.324
 AZ0  CAD   CAF   single    1.526  0.020  1.526
 AZ0  OAC   CAB   single    1.437  0.020  1.437
 AZ0  CAB   CAA   single    1.510  0.020  1.510
 AZ0  CAF   OAJ   single    1.409  0.020  1.409
 AZ0  CAF   CAG   single    1.523  0.020  1.523
 AZ0  CAG   CAH   single    1.515  0.020  1.515
 AZ0  CAH   OAI   double    1.219  0.020  1.219
 AZ0  CAH   NAK   single    1.362  0.020  1.362
 AZ0  NAK   NAL   single    1.365  0.020  1.365
 AZ0  NAK   CAN   single    1.457  0.020  1.457
 AZ0  CAN   CAO   single    1.527  0.020  1.527
 AZ0  CAO   CAP   single    1.524  0.020  1.524
 AZ0  CAO   CAM   single    1.525  0.020  1.525
 AZ0  CAB   HAB   single    0.970  0.020  1.090
 AZ0  CAB   HABA  single    0.970  0.020  1.090
 AZ0  CAA   HAA   single    0.970  0.020  1.090
 AZ0  CAA   HAAA  single    0.970  0.020  1.090
 AZ0  CAA   HAAB  single    0.970  0.020  1.090
 AZ0  CAF   HAF   single    0.970  0.020  1.090
 AZ0  OAJ   HOAJ  single    0.850  0.020  0.980
 AZ0  CAG   HAG   single    0.970  0.020  1.090
 AZ0  CAG   HAGA  single    0.970  0.020  1.090
 AZ0  NAL   HNAA  single    0.860  0.020  1.020
 AZ0  CAN   HAN   single    0.970  0.020  1.090
 AZ0  CAN   HANA  single    0.970  0.020  1.090
 AZ0  CAO   HAO   single    0.970  0.020  1.090
 AZ0  CAP   HAP   single    0.970  0.020  1.090
 AZ0  CAP   HAPA  single    0.970  0.020  1.090
 AZ0  CAP   HAPB  single    0.970  0.020  1.090
 AZ0  CAM   HAM   single    0.970  0.020  1.090
 AZ0  CAM   HAMA  single    0.970  0.020  1.090
 AZ0  CAM   HAMB  single    0.970  0.020  1.090
 AZ0  C11   O11   double    1.214  0.020  1.214
 AZ0  C11   O2    single    1.335  0.020  1.335
 AZ0  O2    C2    single    1.433  0.020  1.433
 AZ0  C2    C3    single    1.498  0.020  1.498
 AZ0  C2    H21   single    0.970  0.020  1.090
 AZ0  C2    H22   single    0.970  0.020  1.090
 AZ0  C3    C4    aromatic  1.392  0.020  1.392
 AZ0  C3    C8    aromatic  1.392  0.020  1.392
 AZ0  C4    C5    aromatic  1.388  0.020  1.388
 AZ0  C4    H41   single    0.930  0.020  1.080
 AZ0  C5    C6    aromatic  1.389  0.020  1.389
 AZ0  C5    H51   single    0.930  0.020  1.080
 AZ0  C6    C7    aromatic  1.389  0.020  1.389
 AZ0  C6    H61   single    0.930  0.020  1.080
 AZ0  C7    C8    aromatic  1.388  0.020  1.388
 AZ0  C7    H71   single    0.930  0.020  1.080
 AZ0  C8    H81   single    0.930  0.020  1.080
 AZ0  N     C11   single    1.348  0.020  1.348
 AZ0  C     N1    single    1.349  0.020  1.349
 AZ0  C1    NAL   single    1.355  0.020  1.355

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
 AZ0  N     C11   O2    111.29  3.000
 AZ0  N     C11   O11   124.34  3.000
 AZ0  O2    C11   O11   124.37  3.000
 AZ0  C2    O2    C11   117.02  3.000
 AZ0  H22   C2    H21   108.22  3.000
 AZ0  H22   C2    C3    110.74  3.000
 AZ0  H21   C2    C3    110.82  3.000
 AZ0  H22   C2    O2    110.20  3.000
 AZ0  H21   C2    O2    109.95  3.000
 AZ0  C3    C2    O2    106.92  3.000
 AZ0  C8    C3    C4    119.10  3.000
 AZ0  C8    C3    C2    120.50  3.000
 AZ0  C4    C3    C2    120.38  3.000
 AZ0  H41   C4    C5    119.82  3.000
 AZ0  H41   C4    C3    119.62  3.000
 AZ0  C5    C4    C3    120.56  3.000
 AZ0  H51   C5    C6    120.13  3.000
 AZ0  H51   C5    C4    119.90  3.000
 AZ0  C6    C5    C4    119.97  3.000
 AZ0  H61   C6    C7    120.06  3.000
 AZ0  H61   C6    C5    120.10  3.000
 AZ0  C7    C6    C5    119.84  3.000
 AZ0  H71   C7    C8    119.88  3.000
 AZ0  H71   C7    C6    120.11  3.000
 AZ0  C8    C7    C6    120.02  3.000
 AZ0  H81   C8    C7    119.82  3.000
 AZ0  H81   C8    C3    119.68  3.000
 AZ0  C7    C8    C3    120.51  3.000
 AZ0  H     N     CA    114.00  3.000
 AZ0  H     N     C11   118.98  3.000
 AZ0  CA    N     C11   120.41  3.000
 AZ0  HA    CA    CB    109.00  3.000
 AZ0  HA    CA    C     110.00  3.000
 AZ0  CB    CA    C     110.50  1.500
 AZ0  HA    CA    N     110.00  3.000
 AZ0  CB    CA    N     110.40  1.500
 AZ0  C     CA    N     111.00  2.800
 AZ0  N1    C     O     123.82  3.000
 AZ0  N1    C     CA    114.10  3.000
 AZ0  O     C     CA    120.80  1.700
 AZ0  HB3   CB    HB2   106.24  3.000
 AZ0  HB3   CB    CG    108.65  3.000
 AZ0  HB2   CB    CG    109.38  3.000
 AZ0  HB3   CB    CA    107.84  3.000
 AZ0  HB2   CB    CA    108.67  3.000
 AZ0  CG    CB    CA    115.64  3.000
 AZ0  HG    CG    CD2   108.20  3.000
 AZ0  HG    CG    CD1   107.81  3.000
 AZ0  CD2   CG    CD1   110.71  3.000
 AZ0  HG    CG    CB    108.86  3.000
 AZ0  CD2   CG    CB    112.25  3.000
 AZ0  CD1   CG    CB    108.89  3.000
 AZ0  HD13  CD1   HD12  107.71  3.000
 AZ0  HD13  CD1   HD11  107.73  3.000
 AZ0  HD12  CD1   HD11  107.64  3.000
 AZ0  HD13  CD1   CG    111.23  3.000
 AZ0  HD12  CD1   CG    110.84  3.000
 AZ0  HD11  CD1   CG    111.51  3.000
 AZ0  HD23  CD2   HD22  107.15  3.000
 AZ0  HD23  CD2   HD21  107.69  3.000
 AZ0  HD22  CD2   HD21  107.81  3.000
 AZ0  HD23  CD2   CG    110.72  3.000
 AZ0  HD22  CD2   CG    112.38  3.000
 AZ0  HD21  CD2   CG    110.89  3.000
 AZ0  H1    N1    CA1   116.51  3.000
 AZ0  H1    N1    C     118.12  3.000
 AZ0  CA1   N1    C     122.78  3.000
 AZ0  HA1   CA1   CB1   109.66  3.000
 AZ0  HA1   CA1   C1    110.74  3.000
 AZ0  CB1   CA1   C1    110.76  3.000
 AZ0  HA1   CA1   N1    107.42  3.000
 AZ0  CB1   CA1   N1    111.08  3.000
 AZ0  C1    CA1   N1    107.11  3.000
 AZ0  NAL   C1    O1    123.13  3.000
 AZ0  NAL   C1    CA1   114.62  3.000
 AZ0  O1    C1    CA1   122.23  3.000
 AZ0  HB31  CB1   HB21  106.68  3.000
 AZ0  HB31  CB1   CG1   109.07  3.000
 AZ0  HB21  CB1   CG1   109.20  3.000
 AZ0  HB31  CB1   CA1   109.04  3.000
 AZ0  HB21  CB1   CA1   107.87  3.000
 AZ0  CG1   CB1   CA1   114.68  3.000
 AZ0  HG1   CG1   CD21  107.23  3.000
 AZ0  HG1   CG1   CD11  108.40  3.000
 AZ0  CD21  CG1   CD11  110.43  3.000
 AZ0  HG1   CG1   CB1   108.69  3.000
 AZ0  CD21  CG1   CB1   109.43  3.000
 AZ0  CD11  CG1   CB1   112.50  3.000
 AZ0  HD16  CD11  HD15  106.93  3.000
 AZ0  HD16  CD11  HD14  107.76  3.000
 AZ0  HD15  CD11  HD14  107.75  3.000
 AZ0  HD16  CD11  CG1   112.72  3.000
 AZ0  HD15  CD11  CG1   110.64  3.000
 AZ0  HD14  CD11  CG1   110.82  3.000
 AZ0  HD26  CD21  HD25  107.68  3.000
 AZ0  HD26  CD21  HD24  107.74  3.000
 AZ0  HD25  CD21  HD24  107.81  3.000
 AZ0  HD26  CD21  CG1   110.91  3.000
 AZ0  HD25  CD21  CG1   111.04  3.000
 AZ0  HD24  CD21  CG1   111.49  3.000
 AZ0  CAF   CAD   OAC   118.51  3.000
 AZ0  CAF   CAD   OAE   123.07  3.000
 AZ0  OAC   CAD   OAE   118.42  3.000
 AZ0  CAB   OAC   CAD   124.73  3.000
 AZ0  HABA  CAB   HAB   108.32  3.000
 AZ0  HABA  CAB   CAA   110.02  3.000
 AZ0  HAB   CAB   CAA   110.90  3.000
 AZ0  HABA  CAB   OAC   110.83  3.000
 AZ0  HAB   CAB   OAC   109.21  3.000
 AZ0  CAA   CAB   OAC   107.58  3.000
 AZ0  HAAB  CAA   HAAA  108.76  3.000
 AZ0  HAAB  CAA   HAA   107.83  3.000
 AZ0  HAAA  CAA   HAA   107.93  3.000
 AZ0  HAAB  CAA   CAB   111.58  3.000
 AZ0  HAAA  CAA   CAB   111.58  3.000
 AZ0  HAA   CAA   CAB   109.04  3.000
 AZ0  HAF   CAF   CAG   108.33  3.000
 AZ0  HAF   CAF   OAJ   111.38  3.000
 AZ0  CAG   CAF   OAJ   111.36  3.000
 AZ0  HAF   CAF   CAD   108.10  3.000
 AZ0  CAG   CAF   CAD   111.22  3.000
 AZ0  OAJ   CAF   CAD   106.41  3.000
 AZ0  HOAJ  OAJ   CAF   109.37  3.000
 AZ0  HAGA  CAG   HAG   106.98  3.000
 AZ0  HAGA  CAG   CAH   106.56  3.000
 AZ0  HAG   CAG   CAH   113.64  3.000
 AZ0  HAGA  CAG   CAF   109.58  3.000
 AZ0  HAG   CAG   CAF   110.40  3.000
 AZ0  CAH   CAG   CAF   109.52  3.000
 AZ0  NAK   CAH   OAI   121.15  3.000
 AZ0  NAK   CAH   CAG   118.29  3.000
 AZ0  OAI   CAH   CAG   120.55  3.000
 AZ0  CAN   NAK   NAL   116.03  3.000
 AZ0  CAN   NAK   CAH   123.15  3.000
 AZ0  NAL   NAK   CAH   120.77  3.000
 AZ0  HNAA  NAL   NAK   117.38  3.000
 AZ0  HNAA  NAL   C1    121.01  3.000
 AZ0  NAK   NAL   C1    120.57  3.000
 AZ0  HANA  CAN   HAN   107.22  3.000
 AZ0  HANA  CAN   CAO   109.81  3.000
 AZ0  HAN   CAN   CAO   109.96  3.000
 AZ0  HANA  CAN   NAK   108.39  3.000
 AZ0  HAN   CAN   NAK   107.77  3.000
 AZ0  CAO   CAN   NAK   113.47  3.000
 AZ0  HAO   CAO   CAM   107.81  3.000
 AZ0  HAO   CAO   CAP   108.69  3.000
 AZ0  CAM   CAO   CAP   111.25  3.000
 AZ0  HAO   CAO   CAN   108.53  3.000
 AZ0  CAM   CAO   CAN   108.56  3.000
 AZ0  CAP   CAO   CAN   111.89  3.000
 AZ0  HAPB  CAP   HAPA  107.76  3.000
 AZ0  HAPB  CAP   HAP   107.41  3.000
 AZ0  HAPA  CAP   HAP   107.86  3.000
 AZ0  HAPB  CAP   CAO   110.71  3.000
 AZ0  HAPA  CAP   CAO   110.87  3.000
 AZ0  HAP   CAP   CAO   112.04  3.000
 AZ0  HAMB  CAM   HAMA  107.72  3.000
 AZ0  HAMB  CAM   HAM   107.64  3.000
 AZ0  HAMA  CAM   HAM   107.66  3.000
 AZ0  HAMB  CAM   CAO   111.67  3.000
 AZ0  HAMA  CAM   CAO   111.01  3.000
 AZ0  HAM   CAM   CAO   110.96  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
 AZ0  CONST_01  C6    C5    C4   C3      0.00   0.0  0
 AZ0  CONST_02  C6    C7    C8   C3      0.00   0.0  0
 AZ0  CONST_03  C7    C8    C3   C4      0.00   0.0  0
 AZ0  CONST_04  C7    C6    C5   C4      0.00   0.0  0
 AZ0  CONST_05  C8    C3    C4   C5      0.00   0.0  0
 AZ0  CONST_06  C8    C7    C6   C5      0.00   0.0  0
 AZ0  CONST_07  C5    C4    C3   C2    180.00   0.0  0
 AZ0  CONST_08  C7    C8    C3   C2    180.00   0.0  0
 AZ0  CONST_09  H51   C5    C4   C3    180.00   0.0  0
 AZ0  CONST_10  H71   C7    C8   C3    180.00   0.0  0
 AZ0  CONST_11  H81   C8    C3   C4    180.00   0.0  0
 AZ0  CONST_12  H61   C6    C5   C4    180.00   0.0  0
 AZ0  CONST_13  H41   C4    C5   C6    180.00   0.0  0
 AZ0  CONST_15  CA1   N1    C    O       0.00   0.0  0
 AZ0  CONST_16  NAK   NAL   C1   CA1   180.00   0.0  0
 AZ0  CONST_17  NAK   NAL   C1   O1      0.00   0.0  0
 AZ0  CONST_18  NAL   NAK   CAH  CAG     0.00   0.0  0
 AZ0  CONST_19  CAN   NAK   CAH  CAG   180.00   0.0  0
 AZ0  CONST_20  NAL   NAK   CAH  OAI   180.00   0.0  0
 AZ0  CONST_21  CAN   NAK   CAH  OAI     0.00   0.0  0
 AZ0  CONST_22  H1    N1    C    CA      0.00   0.0  0
 AZ0  CONST_23  HNAA  NAL   C1   CA1     0.00   0.0  0
 AZ0  Var_01    C4    C3    C2   O2    -91.82  30.0  2
 AZ0  Var_02    C3    C2    O2   C11   177.66  30.0  3
 AZ0  Var_03    CA    N     C11  O11    -5.95  30.0  1
 AZ0  Var_04    N     C11   O2   C2    177.41  30.0  2
 AZ0  Var_05    CD1   CG    CB   CA    179.64  30.0  3
 AZ0  Var_06    CD11  CG1   CB1  CA1    58.62  30.0  3
 AZ0  Var_07    CAH   NAK   NAL  C1    -97.26  30.0  1
 AZ0  Var_08    CAA   CAB   OAC  CAD   159.30  30.0  3
 AZ0  Var_09    CAF   CAD   OAC  CAB     3.60  30.0  1
 AZ0  Var_10    OAI   CAH   CAG  CAF   -51.52  30.0  3
 AZ0  Var_11    CAO   CAN   NAK  CAH  -116.40  30.0  3
 AZ0  Var_12    CAP   CAO   CAN  NAK    59.36  30.0  3
 AZ0  Var_13    HD11  CD1   CG   CB    -56.38  30.0  3
 AZ0  Var_14    HD21  CD2   CG   CB    -56.20  30.0  3
 AZ0  Var_15    HD14  CD11  CG1  CB1    57.12  30.0  3
 AZ0  Var_16    HD24  CD21  CG1  CB1    57.12  30.0  3
 AZ0  Var_17    HAA   CAA   CAB  OAC   178.81  30.0  3
 AZ0  Var_18    HAP   CAP   CAO  CAN   -61.16  30.0  3
 AZ0  Var_19    HAM   CAM   CAO  CAN   176.95  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
 AZ0  chir_01  CA   N    C    CB   positiv
 AZ0  chir_02  CA1  N1   CB1  C1   negativ
 AZ0  chir_03  CAF  OAJ  CAD  CAG  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
 AZ0  plan-1  C2    0.020
 AZ0  plan-1  C3    0.020
 AZ0  plan-1  C4    0.020
 AZ0  plan-1  C5    0.020
 AZ0  plan-1  C6    0.020
 AZ0  plan-1  C7    0.020
 AZ0  plan-1  C8    0.020
 AZ0  plan-1  H41   0.020
 AZ0  plan-1  H51   0.020
 AZ0  plan-1  H61   0.020
 AZ0  plan-1  H71   0.020
 AZ0  plan-1  H81   0.020
 AZ0  plan-2  CAD   0.020
 AZ0  plan-2  OAC   0.020
 AZ0  plan-2  CAF   0.020
 AZ0  plan-2  OAE   0.020
 AZ0  plan-3  C11   0.020
 AZ0  plan-3  O11   0.020
 AZ0  plan-3  O2    0.020
 AZ0  plan-3  N     0.020
 AZ0  plan-4  CA    0.020
 AZ0  plan-4  C     0.020
 AZ0  plan-4  O     0.020
 AZ0  plan-4  N1    0.020
 AZ0  plan-4  CA1   0.020
 AZ0  plan-4  H1    0.020
 AZ0  plan-5  CA1   0.020
 AZ0  plan-5  C1    0.020
 AZ0  plan-5  O1    0.020
 AZ0  plan-5  NAK   0.020
 AZ0  plan-5  NAL   0.020
 AZ0  plan-5  HNAA  0.020
 AZ0  plan-6  CAG   0.020
 AZ0  plan-6  CAH   0.020
 AZ0  plan-6  OAI   0.020
 AZ0  plan-6  NAK   0.020
 AZ0  plan-6  NAL   0.020
 AZ0  plan-6  CAN   0.020

