# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:25:39 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)N1CCC[C@@H](C[C@H](NC(=O)CN2CCC[C@H](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1
#
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
 0KV  0KV  "2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide"  peptide  69  35  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0KV
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
 0KV  C7    C  CH2   0  -0.705   4.4762  -0.4916  -0.5972
 0KV  C8    C  CR6   0   0.118   5.7071  -1.2551  -0.2232
 0KV  C9    C  CR16  0  -0.281   5.7487  -1.9737   0.9685
 0KV  C10   C  CR16  0  -0.243   6.8897  -2.6786   1.3246
 0KV  C11   C  CR16  0  -0.261   8.0035  -2.6644   0.4949
 0KV  C12   C  CR16  0  -0.243   7.9704  -1.9439  -0.6923
 0KV  C13   C  CR16  0  -0.279   6.8290  -1.2398  -1.0475
 0KV  S     S  S     0   1.369   4.5920   1.1868   0.0444
 0KV  O1S   O  OS    0  -0.667   4.5551   1.1117   1.4990
 0KV  O2S   O  OS    0  -0.668   5.7297   1.8182  -0.6082
 0KV  N1    N  NC1   0  -0.739   3.2673   2.0205  -0.4307
 0KV  C1    C  C     0   0.586   0.9894   1.1024  -0.3661
 0KV  O1    O  O     0  -0.492   1.3562   0.0304  -0.8293
 0KV  CA1   C  CH1   0  -0.195   2.0090   2.0422   0.2816
 0KV  CB1   C  CH2   0  -0.439   1.5031   3.4667   0.4436
 0KV  CD1   C  CH2   0  -0.274  -0.8478   2.7017   0.1869
 0KV  CG1   C  CH2   0  -0.487   0.1344   3.4096   1.0942
 0KV  C2    C  C     0   0.573  -1.6399  -0.5129   0.0414
 0KV  N2    N  NT    0  -0.453  -0.2971   1.4849  -0.3979
 0KV  O2    O  O     0  -0.485  -1.3693  -0.4279   1.2262
 0KV  CA2   C  CH2   0  -0.464  -1.2529   0.5667  -0.9569
 0KV  C3    C  C1    0   0.192  -2.2216  -3.8894   0.1011
 0KV  N3    N  NH1   0  -0.628  -2.3412  -1.5248  -0.4987
 0KV  C4    C  CH2   0  -0.439  -6.6842  -1.9137   0.7228
 0KV  C5    C  CH2   0  -0.432  -7.5811  -0.6974   0.9207
 0KV  C6    C  CH2   0  -0.323  -7.6034   0.1663  -0.3348
 0KV  CA3   C  CH1   0  -0.211  -2.9469  -2.5762   0.2656
 0KV  CB3   C  CH2   0  -0.453  -4.4369  -2.7612  -0.0416
 0KV  CD3   C  CH2   0  -0.284  -5.4186  -0.6170  -0.9871
 0KV  NE3   N  NT    0  -0.458  -6.2555   0.5412  -0.7372
 0KV  CG3   C  CH1   0  -0.225  -5.2859  -1.5174   0.2452
 0KV  NH1   N  NH2   0  -0.839  -6.5196   2.7167   0.0418
 0KV  NH2   N  N     0  -0.701  -4.3758   1.7493  -0.1460
 0KV  H7    H  HCH2  0   0.313   4.3501  -0.4035  -1.6767
 0KV  H7A   H  HCH2  0   0.320   3.5696  -0.9249  -0.1794
 0KV  H9    H  HCR6  0   0.256   4.8801  -1.9899   1.6149
 0KV  H10   H  HCR6  0   0.259   6.9084  -3.2403   2.2495
 0KV  H11   H  HCR6  0   0.259   8.8923  -3.2174   0.7700
 0KV  H12   H  HCR6  0   0.259   8.8348  -1.9296  -1.3433
 0KV  H13   H  HCR6  0   0.255   6.8080  -0.6822  -1.9756
 0KV  HA1   H  HCH1  0   0.300   2.1874   1.6395   1.2831
 0KV  HN1   H  HNC1  0   0.420   3.2494   2.2568  -1.4150
 0KV  HB1   H  HCH2  0   0.261   2.2104   4.0304   1.0523
 0KV  HB1A  H  HCH2  0   0.240   1.4433   3.9632  -0.5299
 0KV  HG1   H  HCH2  0   0.241   0.2051   2.8853   2.0514
 0KV  HG1A  H  HCH2  0   0.263  -0.2444   4.4094   1.3069
 0KV  HD1   H  HCH2  0   0.243  -1.1608   3.3670  -0.6239
 0KV  HD1A  H  HCH2  0   0.260  -1.7466   2.4312   0.7421
 0KV  HA2   H  HCH2  0   0.284  -0.8822   0.1274  -1.8839
 0KV  HA2A  H  HCH2  0   0.311  -2.1680   1.1140  -1.1968
 0KV  HN3   H  HNH1  0   0.401  -2.4567  -1.5507  -1.5000
 0KV  H4A   H  HCH2  0   0.236  -6.6127  -2.4843   1.6527
 0KV  H5A   H  HCH2  0   0.235  -8.5988  -1.0099   1.1666
 0KV  H6A   H  HCH2  0   0.235  -8.0512  -0.3995  -1.1572
 0KV  HA3   H  HCH1  0   0.292  -2.8623  -2.3165   1.3266
 0KV  HB3   H  HCH2  0   0.246  -4.5678  -3.0797  -1.0821
 0KV  HB3A  H  HCH2  0   0.255  -4.7929  -3.5949   0.5711
 0KV  HD3   H  HCH2  0   0.228  -5.8823  -1.1943  -1.7959
 0KV  HD3A  H  HCH2  0   0.255  -4.4492  -0.2764  -1.3368
 0KV  HG3   H  HCH1  0   0.235  -4.8021  -0.9312   1.0359
 0KV  HNH1  H  HNH2  0   0.385  -7.3338   2.8170  -0.5442
 0KV  HNHA  H  HNH2  0   0.385  -6.0650   3.6051   0.1814
 0KV  HNH2  H  H     0   0.316  -4.0893   2.6910   0.0940
 0KV  H3    H  H     0   0.197  -2.6761  -4.7232   0.6657
 0KV  H4    H  HCH2  0   0.215  -7.1391  -2.5825  -0.0184
 0KV  H5    H  HCH2  0   0.222  -7.2193  -0.0999   1.7631
 0KV  H6    H  HCH2  0   0.250  -8.2327   1.0401  -0.1876
 0KV  O3    O  O     0  -0.365  -1.2374  -4.0504  -0.5712
 0KV  CZ3   C  C     0   0.563  -5.6527   1.6883  -0.2744

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
 0KV  C2   N3    single    1.344  0.020  1.344
 0KV  C2   CA2   single    1.520  0.020  1.520
 0KV  N2   C1    single    1.343  0.020  1.343
 0KV  O2   C2    double    1.218  0.020  1.218
 0KV  CA2  N2    single    1.438  0.020  1.438
 0KV  CA2  HA2   single    0.970  0.020  1.090
 0KV  CA2  HA2A  single    0.970  0.020  1.090
 0KV  C3   CA3   single    1.509  0.020  1.509
 0KV  C3   H3    single    0.930  0.020  1.080
 0KV  N3   HN3   single    0.860  0.020  1.020
 0KV  O3   C3    double    1.203  0.020  1.203
 0KV  C4   CG3   single    1.530  0.020  1.530
 0KV  C4   C5    single    1.524  0.020  1.524
 0KV  C4   H4    single    0.970  0.020  1.090
 0KV  C4   H4A   single    0.970  0.020  1.090
 0KV  C5   C6    single    1.524  0.020  1.524
 0KV  C5   H5    single    0.970  0.020  1.090
 0KV  C5   H5A   single    0.970  0.020  1.090
 0KV  C6   NE3   single    1.456  0.020  1.456
 0KV  C6   H6    single    0.970  0.020  1.090
 0KV  C6   H6A   single    0.970  0.020  1.090
 0KV  C7   H7    single    0.970  0.020  1.090
 0KV  C7   H7A   single    0.970  0.020  1.090
 0KV  C8   C7    single    1.496  0.020  1.496
 0KV  C8   C9    aromatic  1.392  0.020  1.392
 0KV  C9   H9    single    0.930  0.020  1.080
 0KV  C10  C9    aromatic  1.388  0.020  1.388
 0KV  C10  H10   single    0.930  0.020  1.080
 0KV  C11  C10   aromatic  1.389  0.020  1.389
 0KV  C11  H11   single    0.930  0.020  1.080
 0KV  C12  C11   aromatic  1.389  0.020  1.389
 0KV  C12  C13   aromatic  1.387  0.020  1.387
 0KV  C12  H12   single    0.930  0.020  1.080
 0KV  C13  C8    aromatic  1.392  0.020  1.392
 0KV  C13  H13   single    0.930  0.020  1.080
 0KV  S    O1S   double    1.457  0.020  1.457
 0KV  S    C7    single    1.801  0.020  1.801
 0KV  O2S  S     double    1.456  0.020  1.456
 0KV  N1   S     single    1.636  0.020  1.636
 0KV  N1   HN1   single    0.890  0.020  1.040
 0KV  C1   CA1   single    1.531  0.020  1.531
 0KV  C1   O1    double    1.224  0.020  1.224
 0KV  CA1  N1    single    1.446  0.020  1.446
 0KV  CA1  HA1   single    0.970  0.020  1.090
 0KV  CB1  CA1   single    1.520  0.020  1.520
 0KV  CB1  HB1   single    0.970  0.020  1.090
 0KV  CB1  HB1A  single    0.970  0.020  1.090
 0KV  CD1  N2    single    1.458  0.020  1.458
 0KV  CD1  CG1   single    1.513  0.020  1.513
 0KV  CD1  HD1   single    0.970  0.020  1.090
 0KV  CD1  HD1A  single    0.970  0.020  1.090
 0KV  CG1  CB1   single    1.517  0.020  1.517
 0KV  CG1  HG1   single    0.970  0.020  1.090
 0KV  CG1  HG1A  single    0.970  0.020  1.090
 0KV  CA3  N3    single    1.434  0.020  1.434
 0KV  CA3  CB3   single    1.533  0.020  1.533
 0KV  CA3  HA3   single    0.970  0.020  1.090
 0KV  CB3  CG3   single    1.533  0.020  1.533
 0KV  CB3  HB3   single    0.970  0.020  1.090
 0KV  CB3  HB3A  single    0.970  0.020  1.090
 0KV  CD3  NE3   single    1.451  0.020  1.451
 0KV  CD3  HD3   single    0.970  0.020  1.090
 0KV  CD3  HD3A  single    0.970  0.020  1.090
 0KV  NE3  CZ3   single    1.376  0.020  1.376
 0KV  CG3  CD3   single    1.532  0.020  1.532
 0KV  CG3  HG3   single    0.970  0.020  1.090
 0KV  NH1  HNH1  single    0.890  0.020  1.040
 0KV  NH1  HNHA  single    0.890  0.020  1.040
 0KV  NH2  HNH2  single    0.890  0.020  1.040
 0KV  CZ3  NH1   single    1.382  0.020  1.382
 0KV  CZ3  NH2   double    1.285  0.020  1.285

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
 0KV  H7A   C7   H7    108.41  3.000
 0KV  H7A   C7   S     106.74  3.000
 0KV  H7    C7   S     106.55  3.000
 0KV  S     C7   C8    109.50  3.000
 0KV  H7A   C7   C8    112.72  3.000
 0KV  H7    C7   C8    112.57  3.000
 0KV  C13   C8   C9    119.24  3.000
 0KV  C13   C8   C7    120.62  3.000
 0KV  C9    C8   C7    120.13  3.000
 0KV  H9    C9   C10   119.92  3.000
 0KV  C10   C9   C8    120.43  3.000
 0KV  H9    C9   C8    119.65  3.000
 0KV  H10   C10  C11   120.13  3.000
 0KV  C11   C10  C9    120.06  3.000
 0KV  H10   C10  C9    119.82  3.000
 0KV  H11   C11  C12   120.12  3.000
 0KV  C12   C11  C10   119.78  3.000
 0KV  H11   C11  C10   120.10  3.000
 0KV  H12   C12  C13   119.77  3.000
 0KV  H12   C12  C11   120.13  3.000
 0KV  C13   C12  C11   120.11  3.000
 0KV  H13   C13  C12   119.78  3.000
 0KV  H13   C13  C8    119.83  3.000
 0KV  C12   C13  C8    120.38  3.000
 0KV  N1    S    O2S   106.36  3.000
 0KV  N1    S    O1S   107.20  3.000
 0KV  O2S   S    O1S   119.33  3.000
 0KV  N1    S    C7    108.63  3.000
 0KV  O2S   S    C7    107.15  3.000
 0KV  O1S   S    C7    107.82  3.000
 0KV  HN1   N1   CA1   117.39  3.000
 0KV  CA1   N1   S     124.70  3.000
 0KV  HN1   N1   S     114.56  3.000
 0KV  N2    C1   CA1   118.26  3.000
 0KV  CA1   C1   O1    119.89  3.000
 0KV  N2    C1   O1    121.85  3.000
 0KV  HA1   CA1  CB1   107.56  3.000
 0KV  CB1   CA1  C1    113.50  3.000
 0KV  HA1   CA1  C1    105.66  3.000
 0KV  CB1   CA1  N1    110.86  3.000
 0KV  HA1   CA1  N1    107.67  3.000
 0KV  C1    CA1  N1    111.22  3.000
 0KV  HB1A  CB1  HB1   107.31  3.000
 0KV  HB1A  CB1  CG1   110.45  3.000
 0KV  HB1   CB1  CG1   111.44  3.000
 0KV  CG1   CB1  CA1   108.11  3.000
 0KV  HB1A  CB1  CA1   110.40  3.000
 0KV  HB1   CB1  CA1   109.15  3.000
 0KV  HD1A  CD1  HD1   106.99  3.000
 0KV  HD1A  CD1  N2    107.97  3.000
 0KV  HD1   CD1  N2    108.55  3.000
 0KV  HD1A  CD1  CG1   110.23  3.000
 0KV  HD1   CD1  CG1   110.21  3.000
 0KV  N2    CD1  CG1   112.70  3.000
 0KV  HG1A  CG1  HG1   106.94  3.000
 0KV  HG1A  CG1  CD1   108.70  3.000
 0KV  HG1   CG1  CD1   110.03  3.000
 0KV  HG1A  CG1  CB1   111.28  3.000
 0KV  HG1   CG1  CB1   109.58  3.000
 0KV  CD1   CG1  CB1   110.26  3.000
 0KV  N3    C2   CA2   113.80  3.000
 0KV  CA2   C2   O2    122.17  3.000
 0KV  N3    C2   O2    123.99  3.000
 0KV  CA2   N2   CD1   115.95  3.000
 0KV  CD1   N2   C1    126.17  3.000
 0KV  CA2   N2   C1    117.65  3.000
 0KV  HA2A  CA2  HA2   107.43  3.000
 0KV  HA2A  CA2  N2    108.79  3.000
 0KV  HA2   CA2  N2    111.20  3.000
 0KV  HA2A  CA2  C2    106.65  3.000
 0KV  HA2   CA2  C2    111.01  3.000
 0KV  N2    CA2  C2    111.55  3.000
 0KV  H3    C3   CA3   113.79  3.000
 0KV  H3    C3   O3    121.41  3.000
 0KV  CA3   C3   O3    124.80  3.000
 0KV  HN3   N3   CA3   117.53  3.000
 0KV  CA3   N3   C2    123.92  3.000
 0KV  HN3   N3   C2    118.55  3.000
 0KV  H4    C4   H4A   106.47  3.000
 0KV  H4A   C4   CG3   109.94  3.000
 0KV  H4    C4   CG3   109.03  3.000
 0KV  H4A   C4   C5    110.15  3.000
 0KV  H4    C4   C5    109.28  3.000
 0KV  CG3   C4   C5    111.82  3.000
 0KV  H5    C5   H5A   106.91  3.000
 0KV  H5A   C5   C6    109.51  3.000
 0KV  H5    C5   C6    109.24  3.000
 0KV  H5A   C5   C4    110.43  3.000
 0KV  H5    C5   C4    109.94  3.000
 0KV  C6    C5   C4    110.72  3.000
 0KV  H6    C6   H6A   106.30  3.000
 0KV  H6A   C6   NE3   107.72  3.000
 0KV  H6    C6   NE3   111.50  3.000
 0KV  H6A   C6   C5    109.40  3.000
 0KV  H6    C6   C5    110.64  3.000
 0KV  NE3   C6   C5    111.11  3.000
 0KV  HA3   CA3  CB3   107.33  3.000
 0KV  HA3   CA3  N3    108.05  3.000
 0KV  CB3   CA3  N3    113.10  3.000
 0KV  HA3   CA3  C3    105.94  3.000
 0KV  CB3   CA3  C3    109.89  3.000
 0KV  N3    CA3  C3    112.14  3.000
 0KV  HB3A  CB3  HB3   105.75  3.000
 0KV  HB3A  CB3  CG3   109.46  3.000
 0KV  HB3   CB3  CG3   110.32  3.000
 0KV  HB3A  CB3  CA3   107.22  3.000
 0KV  HB3   CB3  CA3   109.97  3.000
 0KV  CG3   CB3  CA3   113.76  3.000
 0KV  HD3A  CD3  HD3   107.77  3.000
 0KV  HD3A  CD3  CG3   111.48  3.000
 0KV  HD3   CD3  CG3   108.69  3.000
 0KV  CG3   CD3  NE3   112.38  3.000
 0KV  HD3A  CD3  NE3   108.68  3.000
 0KV  HD3   CD3  NE3   107.66  3.000
 0KV  CZ3   NE3  CD3   118.09  3.000
 0KV  CZ3   NE3  C6    121.82  3.000
 0KV  CD3   NE3  C6    112.10  3.000
 0KV  HG3   CG3  CD3   107.70  3.000
 0KV  HG3   CG3  CB3   108.92  3.000
 0KV  CD3   CG3  CB3   111.98  3.000
 0KV  HG3   CG3  C4    108.46  3.000
 0KV  CD3   CG3  C4    108.91  3.000
 0KV  CB3   CG3  C4    110.76  3.000
 0KV  HNHA  NH1  HNH1  110.93  3.000
 0KV  HNHA  NH1  CZ3   113.88  3.000
 0KV  HNH1  NH1  CZ3   116.59  3.000
 0KV  HNH2  NH2  CZ3   110.42  3.000
 0KV  NH2   CZ3  NH1   124.43  3.000
 0KV  NH2   CZ3  NE3   120.57  3.000
 0KV  NH1   CZ3  NE3   115.00  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
 0KV  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 0KV  CONST_02  C11   C12  C13  C8      0.00   0.0  0
 0KV  CONST_03  C12   C13  C8   C9      0.00   0.0  0
 0KV  CONST_04  C12   C11  C10  C9      0.00   0.0  0
 0KV  CONST_05  C13   C8   C9   C10     0.00   0.0  0
 0KV  CONST_06  C13   C12  C11  C10     0.00   0.0  0
 0KV  CONST_07  CD1   N2   C1   CA1     0.00   0.0  0
 0KV  CONST_08  C10   C9   C8   C7    180.00   0.0  0
 0KV  CONST_09  C12   C13  C8   C7    180.00   0.0  0
 0KV  CONST_10  CD1   N2   C1   O1    180.00   0.0  0
 0KV  CONST_11  CA2   N2   C1   CA1   180.00   0.0  0
 0KV  CONST_12  H10   C10  C9   C8    180.00   0.0  0
 0KV  CONST_13  H12   C12  C13  C8    180.00   0.0  0
 0KV  CONST_14  H13   C13  C8   C9    180.00   0.0  0
 0KV  CONST_15  H11   C11  C10  C9    180.00   0.0  0
 0KV  CONST_16  H12   C12  C11  C10   180.00   0.0  0
 0KV  CONST_17  H9    C9   C10  C11   180.00   0.0  0
 0KV  CONST_18  H13   C13  C12  C11   180.00   0.0  0
 0KV  CONST_19  H10   C10  C11  C12   180.00   0.0  0
 0KV  CONST_20  H11   C11  C12  C13   180.00   0.0  0
 0KV  CONST_21  H9    C9   C8   C13   180.00   0.0  0
 0KV  CONST_22  CA2   N2   C1   O1      0.00   0.0  0
 0KV  CONST_25  NH1   CZ3  NE3  CD3   180.00   0.0  0
 0KV  CONST_26  NH2   CZ3  NE3  CD3     0.00   0.0  0
 0KV  CONST_28  HNHA  NH1  CZ3  NE3   180.00   0.0  0
 0KV  CONST_29  HNH2  NH2  CZ3  NE3   180.00   0.0  0
 0KV  CONST_30  CA3   N3   C2   O2      0.00   0.0  0
 0KV  CONST_31  CA3   N3   C2   CA2   180.00   0.0  0
 0KV  CONST_32  HN3   N3   C2   O2    180.00   0.0  0
 0KV  CONST_33  HN3   N3   C2   CA2     0.00   0.0  0
 0KV  CONST_34  HNH2  NH2  CZ3  NH1     0.00   0.0  0
 0KV  CONST_36  HNHA  NH1  CZ3  NH2     0.00   0.0  0
 0KV  Var_01    CG1   CD1  N2   C1    -11.14  30.0  1
 0KV  Var_02    CD1   CG1  CB1  CA1   -63.79  30.0  1
 0KV  Var_03    N2    CD1  CG1  CB1    44.70  30.0  1
 0KV  Var_04    NE3   C6   C5   C4    -54.82  30.0  1
 0KV  Var_05    CD3   NE3  C6   C5     58.28  30.0  1
 0KV  Var_06    CG3   C4   C5   C6     53.03  30.0  1
 0KV  Var_07    CG3   CD3  NE3  C6    -59.36  30.0  1
 0KV  Var_08    CA2   N2   CD1  CG1   163.22  30.0  1
 0KV  Var_09    CZ3   NE3  C6   C5    -89.94  30.0  1
 0KV  Var_10    CZ3   NE3  CD3  CG3    90.16  30.0  1
 0KV  Var_11    HD1   CD1  N2   C1    111.22  30.0  1
 0KV  Var_12    HD1A  CD1  N2   C1   -133.13  30.0  1
 0KV  Var_13    HG1   CG1  CB1  CA1    57.47  30.0  1
 0KV  Var_14    HG1A  CG1  CB1  CA1   175.52  30.0  1
 0KV  Var_15    HD1   CD1  CG1  CB1   -76.72  30.0  1
 0KV  Var_16    HD1A  CD1  CG1  CB1   165.40  30.0  1
 0KV  Var_17    HB1   CB1  CG1  CD1   176.27  30.0  1
 0KV  Var_18    HB1A  CB1  CG1  CD1    57.09  30.0  1
 0KV  Var_19    HG1   CG1  CD1  N2    -76.28  30.0  1
 0KV  Var_20    HG1A  CG1  CD1  N2    166.93  30.0  1
 0KV  Var_21    H6    C6   C5   C4   -179.24  30.0  1
 0KV  Var_22    H6A   C6   C5   C4     63.98  30.0  1
 0KV  Var_23    H4    C4   C5   C6    -67.77  30.0  1
 0KV  Var_24    H4A   C4   C5   C6    175.59  30.0  1
 0KV  Var_25    HD3   CD3  NE3  C6     60.30  30.0  1
 0KV  Var_26    HD3A  CD3  NE3  C6    176.78  30.0  1
 0KV  Var_27    H6    C6   NE3  CD3  -177.79  30.0  1
 0KV  Var_28    H6A   C6   NE3  CD3   -61.53  30.0  1
 0KV  Var_29    H5    C5   C6   NE3    66.40  30.0  1
 0KV  Var_30    H5A   C5   C6   NE3  -176.82  30.0  1
 0KV  Var_31    H5    C5   C4   CG3   -67.77  30.0  1
 0KV  Var_32    H5A   C5   C4   CG3   174.49  30.0  1
 0KV  Var_33    S     C7   C8   C9     90.47  30.0  2
 0KV  Var_34    S     C7   C8   C13   -88.50  30.0  2
 0KV  Var_35    C2    CA2  N2   C1     79.90  30.0  1
 0KV  Var_36    C2    CA2  N2   CD1   -94.96  30.0  1
 0KV  Var_37    H7    C7   C8   C9   -151.21  30.0  2
 0KV  Var_38    H7A   C7   C8   C9    -28.19  30.0  2
 0KV  Var_39    H7    C7   C8   C13    29.83  30.0  2
 0KV  Var_40    H7A   C7   C8   C13   152.85  30.0  2
 0KV  Var_41    HA2   CA2  N2   C1    -44.60  30.0  1
 0KV  Var_42    HA2A  CA2  N2   C1   -162.72  30.0  1
 0KV  Var_43    HA2   CA2  N2   CD1   140.53  30.0  1
 0KV  Var_44    HA2A  CA2  N2   CD1    22.41  30.0  1
 0KV  Var_45    HD1   CD1  N2   CA2   -74.41  30.0  1
 0KV  Var_46    HD1A  CD1  N2   CA2    41.24  30.0  1
 0KV  Var_47    H6    C6   NE3  CZ3    33.99  30.0  1
 0KV  Var_48    H6A   C6   NE3  CZ3   150.26  30.0  1
 0KV  Var_49    HD3   CD3  NE3  CZ3  -150.18  30.0  1
 0KV  Var_50    HD3A  CD3  NE3  CZ3   -33.71  30.0  1
 0KV  Var_51    CA1   N1   S    C7     86.44  30.0  1
 0KV  Var_52    O1S   S    C7   C8    -66.54  30.0  2
 0KV  Var_53    O2S   S    C7   C8     63.07  30.0  2
 0KV  Var_54    N1    S    C7   C8    177.59  30.0  2
 0KV  Var_55    CA1   N1   S    O1S   -29.82  30.0  1
 0KV  Var_56    CA1   N1   S    O2S  -158.52  30.0  1
 0KV  Var_57    N3    C2   CA2  N2   -168.85  30.0  2
 0KV  Var_58    O2    C2   CA2  N2     13.50  30.0  2
 0KV  Var_59    HN1   N1   S    C7    -72.24  30.0  1
 0KV  Var_60    H7    C7   S    O1S   171.44  30.0  3
 0KV  Var_61    H7A   C7   S    O1S    55.75  30.0  3
 0KV  Var_62    HN1   N1   S    O1S   171.49  30.0  1
 0KV  Var_63    H7    C7   S    O2S   -58.94  30.0  3
 0KV  Var_64    H7A   C7   S    O2S  -174.63  30.0  3
 0KV  Var_65    HN1   N1   S    O2S    42.80  30.0  1
 0KV  Var_66    H7    C7   S    N1     55.58  30.0  3
 0KV  Var_67    H7A   C7   S    N1    -60.11  30.0  3
 0KV  Var_68    HA2   CA2  C2   O2    138.11  30.0  3
 0KV  Var_69    HA2A  CA2  C2   O2   -105.15  30.0  3
 0KV  Var_70    HA2   CA2  C2   N3    -44.24  30.0  3
 0KV  Var_71    HA2A  CA2  C2   N3     72.49  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
 0KV  chir_01  CA1  C1   N1   CB1  negativ
 0KV  chir_02  CA3  N3   C3   CB3  positiv
 0KV  chir_03  CG3  CD3  CB3  C4   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
 0KV  plan-1  C7    0.020
 0KV  plan-1  C8    0.020
 0KV  plan-1  C9    0.020
 0KV  plan-1  C10   0.020
 0KV  plan-1  C11   0.020
 0KV  plan-1  C12   0.020
 0KV  plan-1  C13   0.020
 0KV  plan-1  H9    0.020
 0KV  plan-1  H10   0.020
 0KV  plan-1  H11   0.020
 0KV  plan-1  H12   0.020
 0KV  plan-1  H13   0.020
 0KV  plan-2  C2    0.020
 0KV  plan-2  O2    0.020
 0KV  plan-2  CA2   0.020
 0KV  plan-2  N3    0.020
 0KV  plan-2  CA3   0.020
 0KV  plan-2  HN3   0.020
 0KV  plan-3  C6    0.020
 0KV  plan-3  CD3   0.020
 0KV  plan-3  NE3   0.020
 0KV  plan-3  NH1   0.020
 0KV  plan-3  NH2   0.020
 0KV  plan-3  HNH1  0.020
 0KV  plan-3  HNHA  0.020
 0KV  plan-3  HNH2  0.020
 0KV  plan-3  CZ3   0.020
 0KV  plan-4  C1    0.020
 0KV  plan-4  O1    0.020
 0KV  plan-4  CA1   0.020
 0KV  plan-4  CD1   0.020
 0KV  plan-4  N2    0.020
 0KV  plan-4  CA2   0.020
 0KV  plan-5  C3    0.020
 0KV  plan-5  CA3   0.020
 0KV  plan-5  H3    0.020
 0KV  plan-5  O3    0.020

