# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 20:42:05 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-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
 0IV  0IV  "2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide"  peptide  69  35  .  2022-08-09  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_0IV
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
 0IV  C     C  CH2   0  -0.704   4.4856  -0.4545  -0.5688
 0IV  C1    C  CR6   0   0.118   5.7114  -1.2190  -0.1802
 0IV  C2    C  CR16  0  -0.281   5.7312  -1.9538   1.0021
 0IV  C3    C  CR16  0  -0.243   6.8672  -2.6595   1.3720
 0IV  C4    C  CR16  0  -0.261   7.9976  -2.6303   0.5655
 0IV  C5    C  CR16  0  -0.243   7.9863  -1.8939  -0.6123
 0IV  C6    C  CR16  0  -0.279   6.8497  -1.1888  -0.9812
 0IV  S     S  S     0   1.369   4.5824   1.2153   0.0979
 0IV  O1S   O  OS    0  -0.667   4.5247   1.1191   1.5505
 0IV  O2S   O  OS    0  -0.669   5.7251   1.8621  -0.5304
 0IV  N     N  NC1   0  -0.739   3.2600   2.0483  -0.3847
 0IV  CA    C  CH1   0  -0.195   1.9887   2.0437   0.3048
 0IV  CB    C  CH2   0  -0.439   1.4741   3.4605   0.5030
 0IV  CG    C  CH2   0  -0.485   0.0886   3.3792   1.1145
 0IV  CD    C  CH2   0  -0.281  -0.8648   2.7021   0.1549
 0IV  C7    C  C     0   0.586   0.9869   1.1158  -0.3865
 0IV  O     O  O     0  -0.491   1.3687   0.0543  -0.8614
 0IV  N1    N  NT    0  -0.453  -0.3001   1.4949  -0.4382
 0IV  CA1   C  CH2   0  -0.457  -1.2455   0.5752  -1.0104
 0IV  C8    C  C     0   0.575  -1.6594  -0.4893  -0.0060
 0IV  O1    O  O     0  -0.488  -1.3669  -0.4186   1.1746
 0IV  C21   C  CH2   0  -0.430  -7.6596  -0.7024  -1.0846
 0IV  C31   C  CH2   0  -0.358  -7.6211   0.1616   0.1711
 0IV  N2    N  NH1   0  -0.628  -2.4093  -1.4732  -0.5291
 0IV  CA2   C  CH1   0  -0.220  -3.0744  -2.4612   0.2691
 0IV  C9    C  C1    0   0.201  -2.2891  -3.7446   0.3800
 0IV  O2    O  O     0  -0.365  -1.2153  -3.9366  -0.1262
 0IV  CB1   C  CH2   0  -0.450  -4.4863  -2.7624  -0.2513
 0IV  NE    N  NT    0  -0.449  -6.2591   0.5384   0.5079
 0IV  C11   C  CH2   0  -0.424  -6.7522  -1.9173  -0.9135
 0IV  CG1   C  CH1   0  -0.239  -5.3434  -1.5180  -0.4714
 0IV  CD1   C  CH2   0  -0.297  -5.4237  -0.6208   0.7648
 0IV  NH1   N  N     0  -0.714  -4.3786   1.8038   0.0747
 0IV  NH2   N  NH2   0  -0.846  -6.5066   2.6386  -0.4853
 0IV  H1    H  HCH2  0   0.313   4.3812  -0.3520  -1.6494
 0IV  H2A   H  HCH2  0   0.320   3.5723  -0.8971  -0.1762
 0IV  H2    H  HCR6  0   0.256   4.8496  -1.9819   1.6304
 0IV  H3    H  HCR6  0   0.259   6.8693  -3.2337   2.2894
 0IV  H4    H  HCR6  0   0.259   8.8826  -3.1842   0.8511
 0IV  H5    H  HCR6  0   0.259   8.8637  -1.8679  -1.2452
 0IV  H6    H  HCR6  0   0.255   6.8454  -0.6187  -1.9018
 0IV  H     H  HNC1  0   0.420   3.2580   2.3033  -1.3646
 0IV  HA    H  HCH1  0   0.300   2.1506   1.6115   1.2968
 0IV  HB2   H  HCH2  0   0.260   2.1646   4.0035   1.1489
 0IV  HB3   H  HCH2  0   0.240   1.4384   3.9916  -0.4533
 0IV  HG2   H  HCH2  0   0.240   0.1336   2.8214   2.0542
 0IV  HG3   H  HCH2  0   0.262  -0.2981   4.3706   1.3505
 0IV  HD1   H  HCH2  0   0.265  -1.7874   2.4252   0.6664
 0IV  HD2   H  HCH2  0   0.241  -1.1380   3.3913  -0.6507
 0IV  HA2   H  HCH2  0   0.301  -2.1474   1.1246  -1.2892
 0IV  HA3   H  HCH2  0   0.289  -0.8537   0.1184  -1.9199
 0IV  H22   H  HCH2  0   0.222  -7.3360  -0.1122  -1.9477
 0IV  H31   H  HCH2  0   0.256  -8.2654   1.0354   0.0870
 0IV  H32   H  HCH2  0   0.248  -8.0192  -0.4111   1.0140
 0IV  HN2   H  HNH1  0   0.405  -2.5699  -1.4861  -1.5243
 0IV  HA1   H  HCH1  0   0.289  -3.1606  -2.0816   1.2932
 0IV  HB1   H  HCH2  0   0.254  -4.4223  -3.3150  -1.1944
 0IV  HB21  H  HCH2  0   0.248  -4.9759  -3.4297   0.4644
 0IV  H11   H  HCH2  0   0.214  -7.1873  -2.5858  -0.1612
 0IV  H12   H  HCH2  0   0.236  -6.7053  -2.4878  -1.8451
 0IV  HG    H  HCH1  0   0.231  -4.8915  -0.9212  -1.2722
 0IV  HD11  H  HCH2  0   0.273  -4.4419  -0.2750   1.0759
 0IV  HD21  H  HCH2  0   0.230  -5.8614  -1.1794   1.6000
 0IV  HN1   H  H     0   0.314  -4.0981   2.6950  -0.3156
 0IV  HN21  H  HNH2  0   0.391  -7.3430   2.3525  -0.9670
 0IV  HN22  H  HNH2  0   0.387  -6.0406   3.3803  -0.9821
 0IV  H99   H  H     0   0.197  -2.7893  -4.5223   0.9851
 0IV  H21   H  HCH2  0   0.237  -8.6857  -1.0193  -1.2844
 0IV  CZ    C  C     0   0.573  -5.6550   1.6642  -0.0053

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
 0IV  C    C1    single    1.496  0.020  1.496
 0IV  C    S     single    1.801  0.020  1.801
 0IV  C    H1    single    0.970  0.020  1.090
 0IV  C    H2A   single    0.970  0.020  1.090
 0IV  C1   C2    aromatic  1.392  0.020  1.392
 0IV  C1   C6    aromatic  1.392  0.020  1.392
 0IV  C2   C3    aromatic  1.388  0.020  1.388
 0IV  C2   H2    single    0.930  0.020  1.080
 0IV  C3   C4    aromatic  1.389  0.020  1.389
 0IV  C3   H3    single    0.930  0.020  1.080
 0IV  C4   C5    aromatic  1.389  0.020  1.389
 0IV  C4   H4    single    0.930  0.020  1.080
 0IV  C5   C6    aromatic  1.387  0.020  1.387
 0IV  C5   H5    single    0.930  0.020  1.080
 0IV  C6   H6    single    0.930  0.020  1.080
 0IV  S    O1S   double    1.457  0.020  1.457
 0IV  N    CA    single    1.458  0.019  1.458
 0IV  N    H     single    0.860  0.020  0.860
 0IV  CA   CB    single    1.521  0.033  1.521
 0IV  CA   C7    single    1.531  0.020  1.531
 0IV  CA   HA    single    0.970  0.020  0.970
 0IV  CB   CG    single    1.517  0.020  1.517
 0IV  CB   HB2   single    0.970  0.020  1.090
 0IV  CB   HB3   single    0.970  0.020  1.090
 0IV  CG   CD    single    1.513  0.020  1.513
 0IV  CG   HG2   single    0.970  0.020  1.090
 0IV  CG   HG3   single    0.970  0.020  1.090
 0IV  CD   HD1   single    0.970  0.020  1.090
 0IV  CD   HD2   single    0.970  0.020  1.090
 0IV  N1   CD    single    1.459  0.020  1.459
 0IV  C7   O     double    1.224  0.020  1.224
 0IV  N1   CA1   single    1.438  0.020  1.438
 0IV  CA1  C8    single    1.521  0.020  1.521
 0IV  CA1  HA2   single    0.970  0.020  1.090
 0IV  CA1  HA3   single    0.970  0.020  1.090
 0IV  C8   O1    double    1.218  0.020  1.218
 0IV  C21  C31   single    1.525  0.020  1.525
 0IV  C21  C11   single    1.526  0.020  1.526
 0IV  C21  H21   single    0.970  0.020  1.090
 0IV  C21  H22   single    0.970  0.020  1.090
 0IV  C31  NE    single    1.453  0.020  1.453
 0IV  C31  H31   single    0.970  0.020  1.090
 0IV  C31  H32   single    0.970  0.020  1.090
 0IV  N2   CA2   single    1.434  0.020  1.434
 0IV  N2   HN2   single    0.860  0.020  1.020
 0IV  CA2  C9    single    1.509  0.020  1.509
 0IV  CA2  CB1   single    1.535  0.020  1.535
 0IV  CA2  HA1   single    0.970  0.020  1.090
 0IV  C9   O2    double    1.202  0.020  1.202
 0IV  CB1  CG1   single    1.527  0.020  1.527
 0IV  CB1  HB1   single    0.970  0.020  1.090
 0IV  CB1  HB21  single    0.970  0.020  1.090
 0IV  CZ   NE    single    1.377  0.020  1.377
 0IV  CZ   NH1   double    1.287  0.020  1.287
 0IV  CZ   NH2   single    1.380  0.020  1.380
 0IV  NE   CD1   single    1.452  0.020  1.452
 0IV  C11  CG1   single    1.530  0.020  1.530
 0IV  C11  H11   single    0.970  0.020  1.090
 0IV  C11  H12   single    0.970  0.020  1.090
 0IV  CG1  CD1   single    1.530  0.020  1.530
 0IV  CG1  HG    single    0.970  0.020  1.090
 0IV  CD1  HD11  single    0.970  0.020  1.090
 0IV  CD1  HD21  single    0.970  0.020  1.090
 0IV  NH1  HN1   single    0.890  0.020  1.040
 0IV  NH2  HN21  single    0.890  0.020  1.040
 0IV  NH2  HN22  single    0.890  0.020  1.040
 0IV  S    N     single    1.636  0.020  1.636
 0IV  C7   N1    single    1.343  0.020  1.343
 0IV  C8   N2    single    1.343  0.020  1.343
 0IV  O2S  S     double    1.456  0.020  1.456
 0IV  H99  C9    single    0.930  0.020  1.080

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
 0IV  H2A   C    H1    108.39  3.000
 0IV  H2A   C    S     106.78  3.000
 0IV  H1    C    S     106.55  3.000
 0IV  H2A   C    C1    112.72  3.000
 0IV  H1    C    C1    112.58  3.000
 0IV  S     C    C1    109.49  3.000
 0IV  C6    C1   C2    119.24  3.000
 0IV  C6    C1   C     120.62  3.000
 0IV  C2    C1   C     120.13  3.000
 0IV  H2    C2   C3    119.92  3.000
 0IV  H2    C2   C1    119.66  3.000
 0IV  C3    C2   C1    120.43  3.000
 0IV  H3    C3   C4    120.12  3.000
 0IV  H3    C3   C2    119.82  3.000
 0IV  C4    C3   C2    120.06  3.000
 0IV  H4    C4   C5    120.12  3.000
 0IV  H4    C4   C3    120.09  3.000
 0IV  C5    C4   C3    119.79  3.000
 0IV  H5    C5   C6    119.77  3.000
 0IV  H5    C5   C4    120.13  3.000
 0IV  C6    C5   C4    120.10  3.000
 0IV  H6    C6   C5    119.79  3.000
 0IV  H6    C6   C1    119.82  3.000
 0IV  C5    C6   C1    120.38  3.000
 0IV  N     S    O2S   106.32  3.000
 0IV  O2S   S    O1S   119.39  3.000
 0IV  N     S    O1S   107.21  3.000
 0IV  O2S   S    C     107.12  3.000
 0IV  N     S    C     108.64  3.000
 0IV  O1S   S    C     107.81  3.000
 0IV  H     N    CA    114.00  3.000
 0IV  H     N    S     114.55  3.000
 0IV  CA    N    S     124.63  3.000
 0IV  HA    CA   C7    105.48  3.000
 0IV  HA    CA   CB    109.00  3.000
 0IV  C7    CA   CB    113.72  3.000
 0IV  HA    CA   N     110.00  3.000
 0IV  C7    CA   N     111.22  3.000
 0IV  CB    CA   N     110.40  1.500
 0IV  HB3   CB   HB2   107.25  3.000
 0IV  HB3   CB   CG    110.40  3.000
 0IV  HB2   CB   CG    111.49  3.000
 0IV  HB3   CB   CA    110.45  3.000
 0IV  HB2   CB   CA    109.09  3.000
 0IV  CG    CB   CA    108.17  3.000
 0IV  HG3   CG   HG2   107.00  3.000
 0IV  HG3   CG   CD    108.71  3.000
 0IV  HG2   CG   CD    110.04  3.000
 0IV  HG3   CG   CB    111.26  3.000
 0IV  HG2   CG   CB    109.65  3.000
 0IV  CD    CG   CB    110.12  3.000
 0IV  HD2   CD   HD1   107.09  3.000
 0IV  HD2   CD   N1    108.56  3.000
 0IV  HD1   CD   N1    107.94  3.000
 0IV  N1    CD   CG    112.60  3.000
 0IV  HD2   CD   CG    110.02  3.000
 0IV  HD1   CD   CG    110.45  3.000
 0IV  N1    C7   O     121.94  3.000
 0IV  N1    C7   CA    118.27  3.000
 0IV  O     C7   CA    119.79  3.000
 0IV  CA1   N1   C7    117.71  3.000
 0IV  C7    N1   CD    126.09  3.000
 0IV  CA1   N1   CD    115.89  3.000
 0IV  HA3   CA1  HA2   107.13  3.000
 0IV  HA3   CA1  C8    110.81  3.000
 0IV  HA2   CA1  C8    107.21  3.000
 0IV  HA3   CA1  N1    111.32  3.000
 0IV  HA2   CA1  N1    108.83  3.000
 0IV  C8    CA1  N1    111.33  3.000
 0IV  N2    C8   O1    123.64  3.000
 0IV  N2    C8   CA1   114.04  3.000
 0IV  O1    C8   CA1   122.27  3.000
 0IV  H22   C21  H21   106.85  3.000
 0IV  H22   C21  C11   109.99  3.000
 0IV  H21   C21  C11   110.37  3.000
 0IV  H22   C21  C31   109.66  3.000
 0IV  H21   C21  C31   109.80  3.000
 0IV  C11   C21  C31   110.11  3.000
 0IV  H32   C31  H31   105.32  3.000
 0IV  H32   C31  NE    107.35  3.000
 0IV  H31   C31  NE    111.37  3.000
 0IV  H32   C31  C21   109.19  3.000
 0IV  H31   C31  C21   112.10  3.000
 0IV  NE    C31  C21   111.20  3.000
 0IV  HN2   N2   CA2   117.83  3.000
 0IV  HN2   N2   C8    118.87  3.000
 0IV  CA2   N2   C8    123.16  3.000
 0IV  HA1   CA2  CB1   108.21  3.000
 0IV  HA1   CA2  C9    105.49  3.000
 0IV  CB1   CA2  C9    109.69  3.000
 0IV  HA1   CA2  N2    108.55  3.000
 0IV  CB1   CA2  N2    111.92  3.000
 0IV  C9    CA2  N2    112.68  3.000
 0IV  H99   C9   O2    121.49  3.000
 0IV  H99   C9   CA2   113.78  3.000
 0IV  O2    C9   CA2   124.73  3.000
 0IV  HB21  CB1  HB1   106.36  3.000
 0IV  HB21  CB1  CG1   109.89  3.000
 0IV  HB1   CB1  CG1   108.66  3.000
 0IV  HB21  CB1  CA2   108.03  3.000
 0IV  HB1   CB1  CA2   109.71  3.000
 0IV  CG1   CB1  CA2   113.92  3.000
 0IV  CD1   NE   CZ    117.80  3.000
 0IV  CD1   NE   C31   111.93  3.000
 0IV  CZ    NE   C31   122.48  3.000
 0IV  H12   C11  H11   106.46  3.000
 0IV  H12   C11  CG1   110.05  3.000
 0IV  H11   C11  CG1   109.05  3.000
 0IV  H12   C11  C21   110.21  3.000
 0IV  H11   C11  C21   109.05  3.000
 0IV  CG1   C11  C21   111.86  3.000
 0IV  HG    CG1  CD1   107.02  3.000
 0IV  HG    CG1  C11   108.10  3.000
 0IV  CD1   CG1  C11   109.78  3.000
 0IV  HG    CG1  CB1   108.52  3.000
 0IV  CD1   CG1  CB1   113.01  3.000
 0IV  C11   CG1  CB1   110.24  3.000
 0IV  HD21  CD1  HD11  107.75  3.000
 0IV  HD21  CD1  CG1   109.75  3.000
 0IV  HD11  CD1  CG1   111.76  3.000
 0IV  HD21  CD1  NE    108.18  3.000
 0IV  HD11  CD1  NE    108.45  3.000
 0IV  CG1   CD1  NE    110.82  3.000
 0IV  HN1   NH1  CZ    110.26  3.000
 0IV  HN22  NH2  HN21  110.96  3.000
 0IV  HN22  NH2  CZ    113.96  3.000
 0IV  HN21  NH2  CZ    118.58  3.000
 0IV  NH2   CZ   NH1   123.86  3.000
 0IV  NH2   CZ   NE    115.86  3.000
 0IV  NH1   CZ   NE    120.06  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
 0IV  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 0IV  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 0IV  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 0IV  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 0IV  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 0IV  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 0IV  CONST_07  CD    N1   C7   CA      0.00   0.0  0
 0IV  CONST_08  C3    C2   C1   C     180.00   0.0  0
 0IV  CONST_09  C5    C6   C1   C     180.00   0.0  0
 0IV  CONST_10  CA1   N1   C7   CA    180.00   0.0  0
 0IV  CONST_11  O     C7   N1   CD    180.00   0.0  0
 0IV  CONST_12  H3    C3   C2   C1    180.00   0.0  0
 0IV  CONST_13  H5    C5   C6   C1    180.00   0.0  0
 0IV  CONST_14  H6    C6   C1   C2    180.00   0.0  0
 0IV  CONST_15  H4    C4   C3   C2    180.00   0.0  0
 0IV  CONST_16  H5    C5   C4   C3    180.00   0.0  0
 0IV  CONST_17  H2    C2   C3   C4    180.00   0.0  0
 0IV  CONST_18  H6    C6   C5   C4    180.00   0.0  0
 0IV  CONST_19  H3    C3   C4   C5    180.00   0.0  0
 0IV  CONST_20  H2    C2   C1   C6    180.00   0.0  0
 0IV  CONST_21  H4    C4   C5   C6    180.00   0.0  0
 0IV  CONST_22  CA1   N1   C7   O       0.00   0.0  0
 0IV  CONST_26  NH2   CZ   NE   CD1   180.00   0.0  0
 0IV  CONST_27  HN1   NH1  CZ   NE    180.00   0.0  0
 0IV  CONST_29  HN22  NH2  CZ   NE    180.00   0.0  0
 0IV  CONST_30  CA2   N2   C8   CA1   180.00   0.0  0
 0IV  CONST_31  CA2   N2   C8   O1      0.00   0.0  0
 0IV  CONST_32  HN2   N2   C8   CA1     0.00   0.0  0
 0IV  CONST_33  HN2   N2   C8   O1    180.00   0.0  0
 0IV  CONST_35  HN22  NH2  CZ   NH1     0.00   0.0  0
 0IV  CONST_36  HN1   NH1  CZ   NH2     0.00   0.0  0
 0IV  Var_01    CD    CG   CB   CA    -63.81  30.0  1
 0IV  Var_02    N1    CD   CG   CB     45.70  30.0  1
 0IV  Var_03    C7    N1   CD   CG    -12.41  30.0  1
 0IV  Var_04    CD1   NE   C31  C21   -60.40  30.0  1
 0IV  Var_05    CG1   C11  C21  C31   -51.95  30.0  1
 0IV  Var_06    CG1   CD1  NE   C31    60.80  30.0  1
 0IV  Var_07    C11   C21  C31  NE     55.07  30.0  1
 0IV  Var_08    CA1   N1   CD   CG    161.03  30.0  1
 0IV  Var_09    CZ    NE   C31  C21    88.05  30.0  1
 0IV  Var_10    CG1   CD1  NE   CZ    -89.28  30.0  1
 0IV  Var_11    HG2   CG   CB   CA     57.41  30.0  1
 0IV  Var_12    HG3   CG   CB   CA    175.58  30.0  1
 0IV  Var_13    HD1   CD   CG   CB    166.45  30.0  1
 0IV  Var_14    HD2   CD   CG   CB    -75.54  30.0  1
 0IV  Var_15    HB2   CB   CG   CD    176.25  30.0  1
 0IV  Var_16    HB3   CB   CG   CD     57.14  30.0  1
 0IV  Var_17    HD1   CD   N1   C7   -134.59  30.0  1
 0IV  Var_18    HD2   CD   N1   C7    109.66  30.0  1
 0IV  Var_19    HG2   CG   CD   N1    -75.29  30.0  1
 0IV  Var_20    HG3   CG   CD   N1    167.83  30.0  1
 0IV  Var_21    H11   C11  C21  C31    68.75  30.0  1
 0IV  Var_22    H12   C11  C21  C31  -174.72  30.0  1
 0IV  Var_23    HD11  CD1  NE   C31  -176.17  30.0  1
 0IV  Var_24    HD21  CD1  NE   C31   -59.56  30.0  1
 0IV  Var_25    H21   C21  C31  NE    176.80  30.0  1
 0IV  Var_26    H22   C21  C31  NE    -66.09  30.0  1
 0IV  Var_27    H31   C31  C21  C11  -179.52  30.0  1
 0IV  Var_28    H32   C31  C21  C11   -63.21  30.0  1
 0IV  Var_29    H21   C21  C11  CG1  -173.34  30.0  1
 0IV  Var_30    H22   C21  C11  CG1    69.01  30.0  1
 0IV  Var_31    H31   C31  NE   CD1   173.79  30.0  1
 0IV  Var_32    H32   C31  NE   CD1    58.98  30.0  1
 0IV  Var_33    S     C    C1   C2     90.47  30.0  3
 0IV  Var_34    S     C    C1   C6    -88.52  30.0  3
 0IV  Var_35    C8    CA1  N1   CD    -93.18  30.0  3
 0IV  Var_36    C8    CA1  N1   C7     80.83  30.0  3
 0IV  Var_37    H1    C    C1   C2   -151.20  30.0  3
 0IV  Var_38    H2A   C    C1   C2    -28.22  30.0  3
 0IV  Var_39    H1    C    C1   C6     29.81  30.0  3
 0IV  Var_40    H2A   C    C1   C6    152.79  30.0  3
 0IV  Var_41    HA2   CA1  N1   CD     24.78  30.0  3
 0IV  Var_42    HA3   CA1  N1   CD    142.63  30.0  3
 0IV  Var_43    HA2   CA1  N1   C7   -161.20  30.0  3
 0IV  Var_44    HA3   CA1  N1   C7    -43.35  30.0  3
 0IV  Var_45    HD1   CD   N1   CA1    38.85  30.0  1
 0IV  Var_46    HD2   CD   N1   CA1   -76.90  30.0  1
 0IV  Var_47    H31   C31  NE   CZ    -37.76  30.0  1
 0IV  Var_48    H32   C31  NE   CZ   -152.57  30.0  1
 0IV  Var_49    HD11  CD1  NE   CZ     33.76  30.0  1
 0IV  Var_50    HD21  CD1  NE   CZ    150.37  30.0  1
 0IV  Var_51    CA    N    S    C      85.93  30.0  3
 0IV  Var_52    O1S   S    C    C1    -66.19  30.0  3
 0IV  Var_53    N     S    C    C1    177.95  30.0  3
 0IV  Var_54    O2S   S    C    C1     63.48  30.0  3
 0IV  Var_55    CA    N    S    O1S   -30.32  30.0  3
 0IV  Var_56    CA    N    S    O2S  -159.07  30.0  3
 0IV  Var_57    O1    C8   CA1  N1     10.27  30.0  3
 0IV  Var_58    N2    C8   CA1  N1   -172.06  30.0  3
 0IV  Var_59    H     N    S    C     -72.60  30.0  3
 0IV  Var_60    H1    C    S    O1S   171.80  30.0  1
 0IV  Var_61    H2A   C    S    O1S    56.13  30.0  1
 0IV  Var_62    H     N    S    O1S   171.14  30.0  3
 0IV  Var_63    H1    C    S    O2S   -58.53  30.0  1
 0IV  Var_64    H2A   C    S    O2S  -174.21  30.0  1
 0IV  Var_65    H     N    S    O2S    42.39  30.0  3
 0IV  Var_66    H1    C    S    N      55.94  30.0  1
 0IV  Var_67    H2A   C    S    N     -59.74  30.0  1
 0IV  Var_68    HA2   CA1  C8   O1   -108.66  30.0  1
 0IV  Var_69    HA3   CA1  C8   O1    134.75  30.0  1
 0IV  Var_70    HA2   CA1  C8   N2     69.01  30.0  1
 0IV  Var_71    HA3   CA1  C8   N2    -47.58  30.0  1

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
 0IV  chir_01  CA   N    CB   C7   negativ
 0IV  chir_02  CA2  N2   C9   CB1  positiv
 0IV  chir_03  CG1  CB1  C11  CD1  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
 0IV  plan-1  C     0.020
 0IV  plan-1  C1    0.020
 0IV  plan-1  C2    0.020
 0IV  plan-1  C3    0.020
 0IV  plan-1  C4    0.020
 0IV  plan-1  C5    0.020
 0IV  plan-1  C6    0.020
 0IV  plan-1  H2    0.020
 0IV  plan-1  H3    0.020
 0IV  plan-1  H4    0.020
 0IV  plan-1  H5    0.020
 0IV  plan-1  H6    0.020
 0IV  plan-2  CA1   0.020
 0IV  plan-2  C8    0.020
 0IV  plan-2  O1    0.020
 0IV  plan-2  N2    0.020
 0IV  plan-2  CA2   0.020
 0IV  plan-2  HN2   0.020
 0IV  plan-3  C31   0.020
 0IV  plan-3  NE    0.020
 0IV  plan-3  CD1   0.020
 0IV  plan-3  NH1   0.020
 0IV  plan-3  NH2   0.020
 0IV  plan-3  HN1   0.020
 0IV  plan-3  HN21  0.020
 0IV  plan-3  HN22  0.020
 0IV  plan-3  CZ    0.020
 0IV  plan-4  CA    0.020
 0IV  plan-4  CD    0.020
 0IV  plan-4  C7    0.020
 0IV  plan-4  O     0.020
 0IV  plan-4  N1    0.020
 0IV  plan-4  CA1   0.020
 0IV  plan-5  CA2   0.020
 0IV  plan-5  C9    0.020
 0IV  plan-5  O2    0.020
 0IV  plan-5  H99   0.020

