# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar  5 15:54:51 2022
#   Inital geometry file: a 186 line input string
#   Ligand name: (1S,7S)-7-amino-N-[(2S,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NC4CCCCC4
#
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
 00K  00K  (1S,7S)-7-amino-N-[(2S,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide  peptide  82  38  .  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_00K
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
 00K  C1    C  CR15  0  -0.185  17.4062  -13.3981  21.1641
 00K  N1    N  NR5   0  -0.284  18.7389  -15.3447  21.0070
 00K  O1    O  O     0  -0.516  15.7721  -14.7449  22.8879
 00K  C2    C  CH2   0  -0.511  18.6399  -13.1415  20.2823
 00K  N2    N  NR5   0  -0.349  17.6159  -14.7478  21.6403
 00K  C3    C  CH2   0  -0.267  19.6110  -14.2073  20.7572
 00K  N3    N  NH2   0  -0.781  15.9031  -17.6275  22.6859
 00K  C4    C  CH2   0  -0.306  19.3229  -16.3614  21.8560
 00K  C5    C  CH2   0  -0.459  18.2635  -17.3849  22.2114
 00K  C6    C  CT    0  -0.013  17.0598  -16.7784  22.9410
 00K  C7    C  C     0   0.581  16.7703  -15.3421  22.4824
 00K  C8    C  C     0   0.565  16.1134  -13.2870  20.3635
 00K  C9    C  CH2   0  -0.502  17.2524  -16.7675  24.4764
 00K  C10   C  CR6   0   0.110  18.4500  -16.0140  24.9805
 00K  C11   C  CR16  0  -0.297  18.4388  -14.6236  25.0901
 00K  C12   C  CR16  0  -0.240  19.5722  -13.9320  25.4944
 00K  C13   C  CR16  0  -0.267  20.7372  -14.6206  25.8077
 00K  C14   C  CR16  0  -0.240  20.7534  -16.0066  25.7283
 00K  C15   C  CR16  0  -0.305  19.6174  -16.6939  25.3218
 00K  C     C  CH1   0  -0.051  14.5940  -10.6413  18.7714
 00K  N     N  NH1   0  -0.630  15.4718  -12.1209  20.5136
 00K  CA    C  CH1   0  -0.116  14.2736  -11.7439  19.8016
 00K  CB    C  CH2   0  -0.419  13.1933  -11.3079  20.7910
 00K  CD    C  CH2   0  -0.424  11.6949  -11.9752  22.7194
 00K  CE    C  CH2   0  -0.270  11.2714  -13.0847  23.6695
 00K  CG    C  CH2   0  -0.426  12.7663  -12.4250  21.7351
 00K  CX    C  C     0   0.505  15.7443  -11.0837  17.8602
 00K  OX    O  O     0  -0.493  16.9105  -10.8845  18.1744
 00K  NZ    N  NH2   0  -0.798  10.2520  -12.6192  24.5997
 00K  C1X   C  CH1   0  -0.096  16.2849  -12.2388  15.7511
 00K  C6X   C  CH2   0  -0.443  15.6696  -12.1565  14.3546
 00K  C5X   C  CH2   0  -0.450  14.5052  -13.1264  14.1606
 00K  C4X   C  CH2   0  -0.427  14.9061  -14.5553  14.5128
 00K  C3X   C  CH2   0  -0.438  15.4950  -14.6385  15.9174
 00K  C2X   C  CH2   0  -0.437  16.6725  -13.6828  16.0789
 00K  NX    N  NH1   0  -0.622  15.3619  -11.6988  16.7354
 00K  H1    H  HCR5  0   0.291  17.3946  -12.7179  22.0202
 00K  H2    H  HCH2  0   0.270  18.4056  -13.2835  19.2275
 00K  H2A   H  HCH2  0   0.270  19.0237  -12.1328  20.4114
 00K  H3    H  HCH2  0   0.263  20.3573  -14.4710  20.0092
 00K  H3A   H  HCH2  0   0.222  20.1294  -13.8840  21.6717
 00K  HN3   H  HNH2  0   0.347  15.0781  -17.2197  23.1106
 00K  HN3A  H  HNH2  0   0.349  15.7157  -17.6711  21.6906
 00K  H4    H  HCH2  0   0.260  20.1232  -16.8363  21.2873
 00K  H4A   H  HCH2  0   0.231  19.7748  -15.9192  22.7531
 00K  H5    H  HCH2  0   0.249  17.9195  -17.8523  21.2844
 00K  H5A   H  HCH2  0   0.256  18.6986  -18.1810  22.8182
 00K  H9    H  HCH2  0   0.253  16.3419  -16.3663  24.9291
 00K  H9A   H  HCH2  0   0.257  17.3232  -17.8136  24.7821
 00K  H11   H  HCR6  0   0.248  17.5356  -14.0722  24.8582
 00K  H12   H  HCR6  0   0.251  19.5437  -12.8522  25.5681
 00K  H13   H  HCR6  0   0.252  21.6218  -14.0815  26.1214
 00K  H14   H  HCR6  0   0.252  21.6515  -16.5551  25.9830
 00K  H15   H  HCR6  0   0.248  19.6410  -17.7757  25.2578
 00K  HN    H  HNH1  0   0.400  15.8429  -11.4506  21.1702
 00K  HO    H  HOH1  0   0.463  13.5144   -9.5755  17.5551
 00K  HA    H  HCH1  0   0.262  13.9271  -12.6268  19.2590
 00K  HB    H  HCH2  0   0.221  13.5635  -10.4519  21.3674
 00K  HD    H  HCH2  0   0.212  10.8175  -11.6107  22.1765
 00K  HDA   H  HCH2  0   0.211  12.0736  -11.1273  23.3012
 00K  HE    H  HCH2  0   0.210  10.8515  -13.9102  23.0877
 00K  HG    H  HCH2  0   0.214  12.3898  -13.2689  21.1473
 00K  HNZ   H  HNH2  0   0.343   9.9749  -13.3815  25.2050
 00K  H40   H  HCH1  0   0.240  14.9427   -9.7518  19.3133
 00K  H41   H  HCH2  0   0.241  12.3239  -10.9530  20.2359
 00K  H42   H  HCH2  0   0.185  12.1675  -13.4857  24.1659
 00K  H43   H  HCH2  0   0.219  13.6311  -12.7999  22.2889
 00K  H44   H  HNH2  0   0.335  10.6562  -11.9211  25.2125
 00K  H6X   H  HCH2  0   0.231  16.4552  -12.3960  13.6320
 00K  H5X   H  HCH2  0   0.236  14.1589  -13.0739  13.1261
 00K  H4X   H  HCH2  0   0.210  15.6517  -14.9068  13.7913
 00K  H3X   H  HCH2  0   0.230  15.8172  -15.6599  16.1325
 00K  H2X   H  HCH2  0   0.219  17.4796  -13.9806  15.4017
 00K  HNX   H  HNH1  0   0.397  14.3704  -11.7932  16.5767
 00K  H1X   H  HCH1  0   0.251  17.1807  -11.6153  15.7756
 00K  H2XA  H  HCH2  0   0.245  17.0781  -13.7376  17.0914
 00K  H3XA  H  HCH2  0   0.211  14.7230  -14.4017  16.6572
 00K  H4XA  H  HCH2  0   0.228  14.0452  -15.2216  14.4211
 00K  H5XA  H  HCH2  0   0.215  13.6482  -12.8249  14.7731
 00K  H6XA  H  HCH2  0   0.238  15.3571  -11.1301  14.1468
 00K  O2    O  O     0  -0.479  15.7504  -14.1847  19.6212
 00K  O     O  OH1   0  -0.654  13.4099  -10.3885  18.0605

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
 00K  C    CA    single    1.525  0.021  1.525
 00K  C    H40   single    0.970  0.020  1.090
 00K  N    HN    single    0.860  0.020  1.020
 00K  O    C     single    1.231  0.020  1.231
 00K  O    HO    single    0.850  0.020  0.980
 00K  C1   N2    single    1.447  0.020  1.447
 00K  C1   H1    single    0.970  0.020  1.090
 00K  N1   N2    single    1.421  0.020  1.421
 00K  N1   C4    single    1.448  0.020  1.448
 00K  C2   C1    single    1.538  0.020  1.538
 00K  C2   C3    single    1.518  0.020  1.518
 00K  C2   H2    single    0.970  0.020  1.090
 00K  C2   H2A   single    0.970  0.020  1.090
 00K  N2   C7    single    1.333  0.020  1.333
 00K  O2   C8    double    1.220  0.020  1.220
 00K  C3   N1    single    1.455  0.020  1.455
 00K  C3   H3    single    0.970  0.020  1.090
 00K  C3   H3A   single    0.970  0.020  1.090
 00K  N3   HN3   single    0.890  0.020  1.040
 00K  N3   HN3A  single    0.890  0.020  1.040
 00K  C4   C5    single    1.515  0.020  1.515
 00K  C4   H4    single    0.970  0.020  1.090
 00K  C4   H4A   single    0.970  0.020  1.090
 00K  C5   C6    single    1.533  0.020  1.533
 00K  C5   H5    single    0.970  0.020  1.090
 00K  C5   H5A   single    0.970  0.020  1.090
 00K  C6   N3    single    1.457  0.020  1.457
 00K  C6   C9    single    1.547  0.020  1.547
 00K  C7   O1    double    1.232  0.020  1.232
 00K  C7   C6    single    1.535  0.020  1.535
 00K  C8   N     single    1.339  0.020  1.339
 00K  C8   C1    single    1.525  0.020  1.525
 00K  C9   C10   single    1.502  0.020  1.502
 00K  C9   H9    single    0.970  0.020  1.090
 00K  C9   H9A   single    0.970  0.020  1.090
 00K  CA   N     single    1.458  0.019  1.458
 00K  CA   CB    single    1.521  0.033  1.521
 00K  CA   HA    single    0.970  0.020  0.970
 00K  CB   CG    single    1.524  0.020  1.524
 00K  CB   HB    single    0.970  0.020  1.090
 00K  CD   CE    single    1.521  0.020  1.521
 00K  CD   HD    single    0.970  0.020  1.090
 00K  CD   HDA   single    0.970  0.020  1.090
 00K  CE   NZ    single    1.456  0.020  1.456
 00K  CE   HE    single    0.970  0.020  1.090
 00K  CG   CD    single    1.523  0.020  1.523
 00K  CG   HG    single    0.970  0.020  1.090
 00K  CX   C     single    1.533  0.020  1.533
 00K  CX   OX    double    1.224  0.020  1.224
 00K  NX   CX    single    1.338  0.020  1.338
 00K  NX   HNX   single    0.860  0.020  1.020
 00K  NZ   HNZ   single    0.890  0.020  1.040
 00K  C10  C15   aromatic  1.393  0.020  1.393
 00K  C10  C11   aromatic  1.395  0.020  1.395
 00K  C11  C12   aromatic  1.388  0.020  1.388
 00K  C11  H11   single    0.930  0.020  1.080
 00K  C12  C13   aromatic  1.389  0.020  1.389
 00K  C12  H12   single    0.930  0.020  1.080
 00K  C13  H13   single    0.930  0.020  1.080
 00K  C14  C13   aromatic  1.388  0.020  1.388
 00K  C14  H14   single    0.930  0.020  1.080
 00K  C15  C14   aromatic  1.389  0.020  1.389
 00K  C15  H15   single    0.930  0.020  1.080
 00K  C1X  NX    single    1.453  0.020  1.453
 00K  C1X  H1X   single    0.970  0.020  1.090
 00K  C2X  C1X   single    1.531  0.020  1.531
 00K  C2X  H2X   single    0.970  0.020  1.090
 00K  C2X  H2XA  single    0.970  0.020  1.090
 00K  C3X  C2X   single    1.525  0.020  1.525
 00K  C3X  H3X   single    0.970  0.020  1.090
 00K  C3X  H3XA  single    0.970  0.020  1.090
 00K  C4X  C3X   single    1.525  0.020  1.525
 00K  C4X  C5X   single    1.525  0.020  1.525
 00K  C4X  H4X   single    0.970  0.020  1.090
 00K  C4X  H4XA  single    0.970  0.020  1.090
 00K  C5X  C6X   single    1.528  0.020  1.528
 00K  C5X  H5X   single    0.970  0.020  1.090
 00K  C5X  H5XA  single    0.970  0.020  1.090
 00K  C6X  C1X   single    1.528  0.020  1.528
 00K  C6X  H6X   single    0.970  0.020  1.090
 00K  C6X  H6XA  single    0.970  0.020  1.090
 00K  CB   H41   single    0.970  0.020  1.090
 00K  CE   H42   single    0.970  0.020  1.090
 00K  CG   H43   single    0.970  0.020  1.090
 00K  NZ   H44   single    0.890  0.020  1.040

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
 00K  H1    C1   C8   110.90  3.000
 00K  C8    C1   N2   111.34  3.000
 00K  H1    C1   N2   108.92  3.000
 00K  C8    C1   C2   111.53  3.000
 00K  H1    C1   C2   110.71  3.000
 00K  N2    C1   C2   103.18  3.000
 00K  C4    N1   C3   114.07  3.000
 00K  C3    N1   N2   102.82  3.000
 00K  C4    N1   N2   110.64  3.000
 00K  H2A   C2   H2   108.16  3.000
 00K  H2A   C2   C3   112.86  3.000
 00K  H2    C2   C3   110.42  3.000
 00K  H2A   C2   C1   111.72  3.000
 00K  H2    C2   C1   111.14  3.000
 00K  C3    C2   C1   102.52  3.000
 00K  C7    N2   N1   126.56  3.000
 00K  C7    N2   C1   122.13  3.000
 00K  N1    N2   C1   111.09  3.000
 00K  H3A   C3   H3   108.62  3.000
 00K  H3A   C3   C2   110.81  3.000
 00K  H3    C3   C2   113.17  3.000
 00K  H3A   C3   N1   111.69  3.000
 00K  H3    C3   N1   109.84  3.000
 00K  C2    C3   N1   102.66  3.000
 00K  HN3A  N3   HN3  106.15  3.000
 00K  HN3A  N3   C6   110.10  3.000
 00K  HN3   N3   C6   109.77  3.000
 00K  H4A   C4   H4   107.43  3.000
 00K  H4A   C4   C5   111.61  3.000
 00K  H4    C4   C5   109.95  3.000
 00K  H4A   C4   N1   111.26  3.000
 00K  H4    C4   N1   107.22  3.000
 00K  C5    C4   N1   109.26  3.000
 00K  H5A   C5   H5   106.55  3.000
 00K  H5A   C5   C6   109.70  3.000
 00K  H5    C5   C6   109.00  3.000
 00K  H5A   C5   C4   110.14  3.000
 00K  H5    C5   C4   108.04  3.000
 00K  C6    C5   C4   113.17  3.000
 00K  C9    C6   C7   108.26  3.000
 00K  C7    C6   C5   112.09  3.000
 00K  C9    C6   C5   112.17  3.000
 00K  C7    C6   N3   110.07  3.000
 00K  C9    C6   N3   106.05  3.000
 00K  C5    C6   N3   108.02  3.000
 00K  C6    C7   N2   119.08  3.000
 00K  C6    C7   O1   120.53  3.000
 00K  N2    C7   O1   120.39  3.000
 00K  N     C8   O2   124.49  3.000
 00K  N     C8   C1   114.26  3.000
 00K  O2    C8   C1   121.20  3.000
 00K  H9A   C9   H9   106.83  3.000
 00K  H9A   C9   C10  109.57  3.000
 00K  H9    C9   C10  109.94  3.000
 00K  H9A   C9   C6   106.21  3.000
 00K  H9    C9   C6   108.05  3.000
 00K  C10   C9   C6   115.83  3.000
 00K  C15   C10  C11  118.29  3.000
 00K  C11   C10  C9   121.34  3.000
 00K  C15   C10  C9   120.36  3.000
 00K  H11   C11  C12  119.32  3.000
 00K  H11   C11  C10  119.82  3.000
 00K  C12   C11  C10  120.87  3.000
 00K  H12   C12  C13  120.07  3.000
 00K  H12   C12  C11  119.69  3.000
 00K  C13   C12  C11  120.24  3.000
 00K  H13   C13  C14  120.28  3.000
 00K  C14   C13  C12  119.46  3.000
 00K  H13   C13  C12  120.26  3.000
 00K  H14   C14  C15  119.79  3.000
 00K  C15   C14  C13  120.08  3.000
 00K  H14   C14  C13  120.13  3.000
 00K  H15   C15  C14  119.56  3.000
 00K  H15   C15  C10  119.39  3.000
 00K  C14   C15  C10  121.04  3.000
 00K  H40   C    CX   106.78  3.000
 00K  CX    C    CA   110.28  3.000
 00K  H40   C    CA   108.38  3.000
 00K  CX    C    O    112.58  3.000
 00K  H40   C    O    111.82  3.000
 00K  CA    C    O    120.80  1.700
 00K  HN    N    CA   116.91  3.000
 00K  CA    N    C8   124.72  3.000
 00K  HN    N    C8   118.37  3.000
 00K  HA    CA   CB   109.00  3.000
 00K  HA    CA   N    110.00  3.000
 00K  CB    CA   N    110.40  1.500
 00K  HA    CA   C    110.00  3.000
 00K  CB    CA   C    110.50  1.500
 00K  N     CA   C    111.00  2.800
 00K  H41   CB   HB   106.42  3.000
 00K  H41   CB   CG   109.30  3.000
 00K  HB    CB   CG   109.96  3.000
 00K  H41   CB   CA   109.06  3.000
 00K  HB    CB   CA   108.93  3.000
 00K  CG    CB   CA   112.95  3.000
 00K  HDA   CD   HD   106.43  3.000
 00K  HDA   CD   CG   109.18  3.000
 00K  HD    CD   CG   109.99  3.000
 00K  CG    CD   CE   112.59  3.000
 00K  HDA   CD   CE   109.21  3.000
 00K  HD    CD   CE   109.25  3.000
 00K  H42   CE   HE   106.12  3.000
 00K  H42   CE   NZ   113.48  3.000
 00K  HE    CE   NZ   108.20  3.000
 00K  H42   CE   CD   108.72  3.000
 00K  HE    CE   CD   108.98  3.000
 00K  NZ    CE   CD   111.14  3.000
 00K  H43   CG   HG   106.24  3.000
 00K  H43   CG   CD   109.29  3.000
 00K  HG    CG   CD   109.43  3.000
 00K  H43   CG   CB   110.10  3.000
 00K  HG    CG   CB   109.19  3.000
 00K  CD    CG   CB   112.40  3.000
 00K  NX    CX   OX   124.26  3.000
 00K  NX    CX   C    114.71  3.000
 00K  OX    CX   C    121.03  3.000
 00K  H44   NZ   HNZ  105.45  3.000
 00K  H44   NZ   CE   109.11  3.000
 00K  HNZ   NZ   CE   109.45  3.000
 00K  H1X   C1X  NX   107.08  3.000
 00K  H1X   C1X  C2X  109.04  3.000
 00K  NX    C1X  C2X  111.48  3.000
 00K  C2X   C1X  C6X  110.40  3.000
 00K  H1X   C1X  C6X  108.67  3.000
 00K  NX    C1X  C6X  110.07  3.000
 00K  H6XA  C6X  H6X  106.58  3.000
 00K  H6XA  C6X  C5X  110.74  3.000
 00K  H6X   C6X  C5X  108.93  3.000
 00K  H6XA  C6X  C1X  109.85  3.000
 00K  H6X   C6X  C1X  107.62  3.000
 00K  C5X   C6X  C1X  112.87  3.000
 00K  H5XA  C5X  H5X  105.56  3.000
 00K  H5XA  C5X  C4X  109.52  3.000
 00K  H5X   C5X  C4X  110.30  3.000
 00K  H5XA  C5X  C6X  110.52  3.000
 00K  H5X   C5X  C6X  109.36  3.000
 00K  C4X   C5X  C6X  111.41  3.000
 00K  H4XA  C4X  H4X  106.58  3.000
 00K  H4XA  C4X  C3X  110.38  3.000
 00K  H4X   C4X  C3X  109.04  3.000
 00K  H4XA  C4X  C5X  110.17  3.000
 00K  H4X   C4X  C5X  109.11  3.000
 00K  C3X   C4X  C5X  111.42  3.000
 00K  H3XA  C3X  H3X  106.09  3.000
 00K  H3XA  C3X  C2X  109.71  3.000
 00K  H3X   C3X  C2X  109.71  3.000
 00K  H3XA  C3X  C4X  109.76  3.000
 00K  H3X   C3X  C4X  110.26  3.000
 00K  C2X   C3X  C4X  111.19  3.000
 00K  H2XA  C2X  H2X  106.62  3.000
 00K  H2XA  C2X  C3X  110.70  3.000
 00K  H2X   C2X  C3X  109.46  3.000
 00K  C3X   C2X  C1X  111.90  3.000
 00K  H2XA  C2X  C1X  109.88  3.000
 00K  H2X   C2X  C1X  108.11  3.000
 00K  HNX   NX   C1X  118.88  3.000
 00K  C1X   NX   CX   123.97  3.000
 00K  HNX   NX   CX   117.15  3.000
 00K  HO    O    C    109.04  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
 00K  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 00K  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 00K  CONST_03  C14  C15  C10  C11     0.00   0.0  0
 00K  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 00K  CONST_05  C15  C10  C11  C12     0.00   0.0  0
 00K  CONST_06  C15  C14  C13  C12     0.00   0.0  0
 00K  CONST_07  C6   C7   N2   C1    180.00   0.0  0
 00K  CONST_08  C6   C7   N2   N1      0.00   0.0  0
 00K  CONST_09  C14  C15  C10  C9    180.00   0.0  0
 00K  CONST_10  C12  C11  C10  C9    180.00   0.0  0
 00K  CONST_11  O1   C7   N2   C1      0.00   0.0  0
 00K  CONST_12  O1   C7   N2   N1    180.00   0.0  0
 00K  CONST_13  H14  C14  C15  C10   180.00   0.0  0
 00K  CONST_14  H12  C12  C11  C10   180.00   0.0  0
 00K  CONST_15  H15  C15  C10  C11   180.00   0.0  0
 00K  CONST_16  H13  C13  C12  C11   180.00   0.0  0
 00K  CONST_17  H11  C11  C12  C13   180.00   0.0  0
 00K  CONST_18  CA   N    C8   C1    180.00   0.0  0
 00K  CONST_19  C1X  NX   CX   C     180.00   0.0  0
 00K  CONST_20  C1X  NX   CX   OX      0.00   0.0  0
 00K  CONST_21  HN   N    C8   C1      0.00   0.0  0
 00K  CONST_22  CA   N    C8   O2      0.00   0.0  0
 00K  CONST_23  HNX  NX   CX   C       0.00   0.0  0
 00K  Var_01    C4   N1   N2   C1    153.30  30.0  1
 00K  Var_02    N1   C3   C2   C1     37.35  30.0  1
 00K  Var_03    C6   C5   C4   N1    -59.13  30.0  1
 00K  Var_04    N2   N1   C3   C2    -41.75  30.0  1
 00K  Var_05    C5   C4   N1   N2     56.34  30.0  1
 00K  Var_06    C4X  C3X  C2X  C1X    56.20  30.0  1
 00K  Var_07    C4X  C5X  C6X  C1X   -53.59  30.0  1
 00K  Var_08    C3X  C4X  C5X  C6X    53.96  30.0  1
 00K  Var_09    C2X  C3X  C4X  C5X   -55.50  30.0  1
 00K  Var_10    C15  C10  C9   C6    -99.16  30.0  2
 00K  Var_11    CD   CG   CB   CA    179.72  30.0  3
 00K  Var_12    CE   CD   CG   CB   -179.66  30.0  3
 00K  Var_13    NZ   CE   CD   CG    179.73  30.0  3
 00K  Var_14    HNZ  NZ   CE   CD    178.76  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
 00K  chir_01  C1   N2  C2   C8   negativ
 00K  chir_02  C6   C7  C9   C5   positiv
 00K  chir_03  C    CA  O    CX   positiv
 00K  chir_04  CA   N   CB   C    negativ
 00K  chir_05  C1X  NX  C2X  C6X  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
 00K  plan-1  C9   0.020
 00K  plan-1  C10  0.020
 00K  plan-1  C11  0.020
 00K  plan-1  C12  0.020
 00K  plan-1  C13  0.020
 00K  plan-1  C14  0.020
 00K  plan-1  C15  0.020
 00K  plan-1  H11  0.020
 00K  plan-1  H12  0.020
 00K  plan-1  H13  0.020
 00K  plan-1  H14  0.020
 00K  plan-1  H15  0.020
 00K  plan-2  C1   0.020
 00K  plan-2  C8   0.020
 00K  plan-2  N    0.020
 00K  plan-2  CA   0.020
 00K  plan-2  HN   0.020
 00K  plan-2  O2   0.020
 00K  plan-3  C    0.020
 00K  plan-3  CX   0.020
 00K  plan-3  OX   0.020
 00K  plan-3  C1X  0.020
 00K  plan-3  NX   0.020
 00K  plan-3  HNX  0.020
 00K  plan-4  C1   0.020
 00K  plan-4  N1   0.020
 00K  plan-4  O1   0.020
 00K  plan-4  N2   0.020
 00K  plan-4  C6   0.020
 00K  plan-4  C7   0.020

