# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar  6 02:08:24 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(C[C@@H](NC(=O)[C@H](CCC(O)=O)N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1
#
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
 00I  00I  N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine  peptide  76  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 PERFECT
;

data_comp_00I
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
 00I  C     C  C      0   0.575  16.2131  -14.9271  22.0472
 00I  N     N  NC1    0  -0.730  16.1335  -17.0519  23.2966
 00I  O     O  O      0  -0.472  16.5790  -14.3098  23.0332
 00I  S     S  S      0   1.379  17.3900  -18.0889  23.2657
 00I  C1    C  CR16   0  -0.285  19.0561  -16.3014  24.4579
 00I  N1    N  NH1    0  -0.626  16.2216  -14.4326  20.7958
 00I  C2    C  CR6    0  -0.186  18.9071  -17.1733  23.4135
 00I  N2    N  NT     0  -0.457  18.9439  -12.6585  19.9034
 00I  C3    C  CR16   0  -0.258  19.9664  -17.4430  22.5239
 00I  C4    C  CR16   0  -0.296  21.1733  -16.8296  22.7165
 00I  C5    C  CR16   0  -0.302  22.6050  -15.2692  23.9914
 00I  C6    C  CR16   0  -0.250  22.7510  -14.3714  25.0124
 00I  C7    C  CR16   0  -0.253  21.6712  -14.0876  25.8767
 00I  C8    C  CR16   0  -0.302  20.4676  -14.7125  25.7061
 00I  C9    C  CR66   0   0.121  20.2872  -15.6442  24.6563
 00I  CA    C  CH1    0  -0.227  15.6365  -16.3392  22.1420
 00I  CB    C  CH2    0  -0.419  14.1049  -16.2660  22.2114
 00I  CG    C  CH2    0  -0.569  13.4469  -17.6330  22.1231
 00I  CZ    C  CR6    0  -0.013  12.0083  -12.4878  22.5110
 00I  C10   C  CR66   0   0.127  21.3691  -15.9232  23.7821
 00I  O1S   O  OS     0  -0.650  17.3928  -18.7237  21.9567
 00I  C21   C  C      0   0.584  17.7407  -13.0993  19.4919
 00I  C22   C  CH2    0  -0.321  20.0913  -12.7540  19.0077
 00I  O2S   O  OS     0  -0.652  17.2754  -18.8942  24.4698
 00I  C32   C  CH2    0  -0.430  21.0558  -13.8308  19.4878
 00I  C42   C  CH2    0  -0.447  21.4898  -13.5594  20.9238
 00I  C52   C  CH2    0  -0.424  20.2773  -13.3738  21.8281
 00I  C62   C  CH2    0  -0.317  19.3334  -12.3181  21.2658
 00I  CA1   C  CH1    0  -0.221  16.5537  -13.0676  20.4583
 00I  CB1   C  CH2    0  -0.519  15.3625  -12.3508  19.8076
 00I  CD1   C  CR16   0  -0.308  13.0643  -13.1562  20.4479
 00I  CD2   C  CR16   0  -0.281  14.1699  -11.6097  21.8956
 00I  CE1   C  CR16   0  -0.269  11.9984  -13.2259  21.3317
 00I  OE1   O  O      0  -0.598  11.3601  -16.6405  22.7372
 00I  CE2   C  CR16   0  -0.263  13.1022  -11.6644  22.7760
 00I  CG1   C  CR6    0   0.135  14.1719  -12.3607  20.7221
 00I  NG1   N  N      0  -0.654  10.2904  -13.7088  23.7592
 00I  NG2   N  NH2    0  -0.801  10.5372  -11.4523  24.1099
 00I  HN    H  HNC1   0   0.421  15.9097  -16.6673  24.2067
 00I  H1    H  HCR6   0   0.280  18.2416  -16.0951  25.1425
 00I  HN1   H  HNH1   0   0.405  15.9105  -15.0257  20.0402
 00I  H3    H  HCR6   0   0.278  19.8314  -18.1323  21.7025
 00I  H4    H  HCR6   0   0.266  21.9949  -17.0354  22.0414
 00I  H5    H  HCR6   0   0.262  23.4323  -15.4854  23.3263
 00I  H6    H  HCR6   0   0.263  23.6994  -13.8725  25.1626
 00I  H7    H  HCR6   0   0.263  21.8031  -13.3731  26.6785
 00I  H8    H  HCR6   0   0.262  19.6387  -14.4997  26.3702
 00I  HA    H  HCH1   0   0.282  15.9158  -16.9059  21.2512
 00I  HB    H  HCH2   0   0.229  13.8121  -15.7554  23.1321
 00I  HBA   H  HCH2   0   0.251  13.7555  -15.6372  21.3908
 00I  OE2   O  OC    -1  -0.610  11.3287  -18.5974  21.6748
 00I  HG    H  HCH2   0   0.232  13.8015  -18.2661  22.9436
 00I  HGA   H  HCH2   0   0.213  13.7676  -18.1356  21.2060
 00I  H22   H  HCH2   0   0.264  19.7475  -12.9499  17.9966
 00I  H22A  H  HCH2   0   0.240  20.5953  -11.7822  19.0038
 00I  H32   H  HCH2   0   0.224  20.5659  -14.8070  19.4230
 00I  H32A  H  HCH2   0   0.237  21.9206  -13.8614  18.8216
 00I  H42   H  HCH2   0   0.241  22.1186  -14.3711  21.2934
 00I  H42A  H  HCH2   0   0.218  22.1016  -12.6515  20.9508
 00I  H52   H  HCH2   0   0.225  19.7333  -14.3178  21.9260
 00I  H52A  H  HCH2   0   0.237  20.5862  -13.0800  22.8336
 00I  H62   H  HCH2   0   0.245  19.8345  -11.3459  21.2375
 00I  H62A  H  HCH2   0   0.263  18.4694  -12.2090  21.9119
 00I  HA1   H  HCH1   0   0.294  16.7806  -12.5572  21.3878
 00I  HB1   H  HCH2   0   0.269  15.6642  -11.3251  19.5797
 00I  HB1A  H  HCH2   0   0.263  15.1145  -12.8324  18.8609
 00I  HD1   H  HCR6   0   0.256  13.0366  -13.7384  19.5342
 00I  HD2   H  HCR6   0   0.253  15.0179  -10.9768  22.1314
 00I  HE1   H  HCR6   0   0.256  11.1527  -13.8597  21.0954
 00I  HE2   H  HCR6   0   0.258  13.1338  -11.0808  23.6873
 00I  HNG1  H  H      0   0.341  10.7345  -14.4987  23.3015
 00I  HNG2  H  HNH2   0   0.388  10.6615  -10.5857  23.6130
 00I  HNGA  H  HNH2   0   0.380   9.6997  -11.4883  24.6697
 00I  O1    O  O      0  -0.500  17.5431  -13.5323  18.3622
 00I  CF    C  C      0   0.312  10.8818  -12.6133  23.4777
 00I  CD    C  C      0   0.422  11.9068  -17.6138  22.1747

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
 00I  C    CA    single    1.525  0.021  1.525
 00I  C    O     double    1.231  0.020  1.231
 00I  N    S     single    1.630  0.020  1.630
 00I  N    HN    single    0.890  0.020  1.040
 00I  S    C2    single    1.778  0.020  1.778
 00I  S    O2S   double    1.453  0.020  1.453
 00I  C1   C9    aromatic  1.410  0.020  1.410
 00I  C1   H1    single    0.930  0.020  1.080
 00I  N1   C     single    1.346  0.020  1.346
 00I  N1   HN1   single    0.860  0.020  1.020
 00I  O1   C21   double    1.226  0.020  1.226
 00I  C2   C1    aromatic  1.369  0.020  1.369
 00I  N2   C62   single    1.457  0.020  1.457
 00I  C3   C2    aromatic  1.409  0.020  1.409
 00I  C3   C4    aromatic  1.367  0.020  1.367
 00I  C3   H3    single    0.930  0.020  1.080
 00I  C4   C10   aromatic  1.413  0.020  1.413
 00I  C4   H4    single    0.930  0.020  1.080
 00I  C5   C6    aromatic  1.367  0.020  1.367
 00I  C5   H5    single    0.930  0.020  1.080
 00I  C6   C7    aromatic  1.412  0.020  1.412
 00I  C6   H6    single    0.930  0.020  1.080
 00I  C7   H7    single    0.930  0.020  1.080
 00I  C8   C7    aromatic  1.367  0.020  1.367
 00I  C8   H8    single    0.930  0.020  1.080
 00I  C9   C8    aromatic  1.415  0.020  1.415
 00I  CA   N     single    1.458  0.019  1.458
 00I  CA   HA    single    0.970  0.020  0.970
 00I  CB   CA    single    1.521  0.033  1.521
 00I  CB   HB    single    0.970  0.020  1.090
 00I  CB   HBA   single    0.970  0.020  1.090
 00I  CD   CG    single    1.541  0.020  1.541
 00I  CD   OE1   deloc     1.250  0.020  1.250
 00I  CD   OE2   deloc     1.246  0.020  1.246
 00I  CF   NG1   double    1.276  0.020  1.276
 00I  CF   NG2   single    1.366  0.020  1.366
 00I  CG   CB    single    1.520  0.020  1.520
 00I  CG   HG    single    0.970  0.020  1.090
 00I  CG   HGA   single    0.970  0.020  1.090
 00I  CZ   CF    single    1.490  0.020  1.490
 00I  C10  C5    aromatic  1.414  0.020  1.414
 00I  C10  C9    aromatic  1.419  0.020  1.419
 00I  O1S  S     double    1.455  0.020  1.455
 00I  C21  N2    single    1.346  0.020  1.346
 00I  C21  CA1   single    1.531  0.020  1.531
 00I  C22  N2    single    1.459  0.020  1.459
 00I  C22  C32   single    1.523  0.020  1.523
 00I  C22  H22   single    0.970  0.020  1.090
 00I  C22  H22A  single    0.970  0.020  1.090
 00I  C32  C42   single    1.524  0.020  1.524
 00I  C32  H32   single    0.970  0.020  1.090
 00I  C32  H32A  single    0.970  0.020  1.090
 00I  C42  C52   single    1.524  0.020  1.524
 00I  C42  H42   single    0.970  0.020  1.090
 00I  C42  H42A  single    0.970  0.020  1.090
 00I  C52  H52   single    0.970  0.020  1.090
 00I  C52  H52A  single    0.970  0.020  1.090
 00I  C62  C52   single    1.524  0.020  1.524
 00I  C62  H62   single    0.970  0.020  1.090
 00I  C62  H62A  single    0.970  0.020  1.090
 00I  CA1  N1    single    1.445  0.020  1.445
 00I  CA1  HA1   single    0.970  0.020  1.090
 00I  CB1  CA1   single    1.535  0.020  1.535
 00I  CB1  CG1   single    1.501  0.020  1.501
 00I  CB1  HB1   single    0.970  0.020  1.090
 00I  CB1  HB1A  single    0.970  0.020  1.090
 00I  CD1  CE1   aromatic  1.386  0.020  1.386
 00I  CD1  HD1   single    0.930  0.020  1.080
 00I  CD2  CE2   aromatic  1.385  0.020  1.385
 00I  CD2  HD2   single    0.930  0.020  1.080
 00I  CE1  CZ    aromatic  1.391  0.020  1.391
 00I  CE1  HE1   single    0.930  0.020  1.080
 00I  CE2  CZ    aromatic  1.395  0.020  1.395
 00I  CE2  HE2   single    0.930  0.020  1.080
 00I  CG1  CD1   aromatic  1.391  0.020  1.391
 00I  CG1  CD2   aromatic  1.393  0.020  1.393
 00I  NG1  HNG1  single    0.890  0.020  1.040
 00I  NG2  HNG2  single    0.890  0.020  1.040
 00I  NG2  HNGA  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
 00I  CA    C    N1    113.56  3.000
 00I  N1    C    O     124.33  3.000
 00I  CA    C    O     120.80  1.700
 00I  HN    N    CA    117.04  3.000
 00I  CA    N    S     124.33  3.000
 00I  HN    N    S     115.40  3.000
 00I  O2S   S    O1S   120.26  3.000
 00I  O1S   S    C2    107.33  3.000
 00I  O2S   S    C2    106.48  3.000
 00I  O1S   S    N     107.23  3.000
 00I  O2S   S    N     106.03  3.000
 00I  C2    S    N     109.18  3.000
 00I  H1    C1   C9    118.60  3.000
 00I  H1    C1   C2    121.44  3.000
 00I  C9    C1   C2    119.97  3.000
 00I  HN1   N1   CA1   116.81  3.000
 00I  CA1   N1   C     124.47  3.000
 00I  HN1   N1   C     118.56  3.000
 00I  C3    C2   C1    121.46  3.000
 00I  C3    C2   S     119.36  3.000
 00I  C1    C2   S     118.97  3.000
 00I  C62   N2   C22   112.27  3.000
 00I  C22   N2   C21   119.61  3.000
 00I  C62   N2   C21   126.96  3.000
 00I  H3    C3   C4    120.22  3.000
 00I  H3    C3   C2    120.52  3.000
 00I  C4    C3   C2    119.25  3.000
 00I  H4    C4   C10   119.15  3.000
 00I  H4    C4   C3    119.76  3.000
 00I  C10   C4   C3    121.09  3.000
 00I  H5    C5   C10   118.97  3.000
 00I  C10   C5   C6    120.50  3.000
 00I  H5    C5   C6    120.53  3.000
 00I  H6    C6   C7    119.52  3.000
 00I  H6    C6   C5    119.99  3.000
 00I  C7    C6   C5    120.49  3.000
 00I  H7    C7   C8    120.12  3.000
 00I  C8    C7   C6    120.34  3.000
 00I  H7    C7   C6    119.54  3.000
 00I  H8    C8   C9    119.12  3.000
 00I  C9    C8   C7    120.39  3.000
 00I  H8    C8   C7    120.49  3.000
 00I  C10   C9   C8    119.30  3.000
 00I  C10   C9   C1    119.18  3.000
 00I  C8    C9   C1    121.52  3.000
 00I  HA    CA   CB    109.00  3.000
 00I  CB    CA   N     110.40  1.500
 00I  HA    CA   N     110.00  3.000
 00I  CB    CA   C     110.50  1.500
 00I  HA    CA   C     110.00  3.000
 00I  N     CA   C     111.00  2.800
 00I  HBA   CB   HB    106.17  3.000
 00I  HBA   CB   CG    109.63  3.000
 00I  HB    CB   CG    110.68  3.000
 00I  CG    CB   CA    112.74  3.000
 00I  HBA   CB   CA    108.24  3.000
 00I  HB    CB   CA    109.14  3.000
 00I  HGA   CG   HG    105.52  3.000
 00I  HGA   CG   CD    109.08  3.000
 00I  HG    CG   CD    107.80  3.000
 00I  HGA   CG   CB    109.58  3.000
 00I  HG    CG   CB    109.64  3.000
 00I  CD    CG   CB    114.81  3.000
 00I  CE2   CZ   CE1   118.68  3.000
 00I  CE2   CZ   CF    121.30  3.000
 00I  CE1   CZ   CF    120.00  3.000
 00I  C9    C10  C5    118.98  3.000
 00I  C9    C10  C4    119.04  3.000
 00I  C5    C10  C4    121.98  3.000
 00I  CA1   C21  N2    119.56  3.000
 00I  CA1   C21  O1    117.65  3.000
 00I  N2    C21  O1    122.79  3.000
 00I  H22A  C22  H22   107.62  3.000
 00I  H22A  C22  C32   109.70  3.000
 00I  H22   C22  C32   111.49  3.000
 00I  H22A  C22  N2    107.83  3.000
 00I  H22   C22  N2    109.54  3.000
 00I  C32   C22  N2    110.54  3.000
 00I  H32A  C32  H32   107.06  3.000
 00I  H32A  C32  C42   110.74  3.000
 00I  H32   C32  C42   110.00  3.000
 00I  H32A  C32  C22   109.21  3.000
 00I  H32   C32  C22   109.18  3.000
 00I  C42   C32  C22   110.57  3.000
 00I  H42A  C42  H42   106.65  3.000
 00I  H42A  C42  C52   109.19  3.000
 00I  H42   C42  C52   110.37  3.000
 00I  H42A  C42  C32   109.26  3.000
 00I  H42   C42  C32   110.53  3.000
 00I  C52   C42  C32   110.74  3.000
 00I  H52A  C52  H52   106.88  3.000
 00I  H52A  C52  C62   109.19  3.000
 00I  H52   C52  C62   108.84  3.000
 00I  C62   C52  C42   110.99  3.000
 00I  H52A  C52  C42   110.73  3.000
 00I  H52   C52  C42   110.09  3.000
 00I  H62A  C62  H62   106.92  3.000
 00I  H62A  C62  C52   110.08  3.000
 00I  H62   C62  C52   109.97  3.000
 00I  H62A  C62  N2    111.56  3.000
 00I  H62   C62  N2    107.80  3.000
 00I  C52   C62  N2    110.41  3.000
 00I  HA1   CA1  CB1   107.81  3.000
 00I  CB1   CA1  C21   110.11  3.000
 00I  HA1   CA1  C21   112.87  3.000
 00I  CB1   CA1  N1    111.21  3.000
 00I  HA1   CA1  N1    107.01  3.000
 00I  C21   CA1  N1    107.83  3.000
 00I  HB1A  CB1  HB1   107.22  3.000
 00I  HB1A  CB1  CG1   110.21  3.000
 00I  HB1   CB1  CG1   110.61  3.000
 00I  HB1A  CB1  CA1   109.76  3.000
 00I  HB1   CB1  CA1   108.20  3.000
 00I  CG1   CB1  CA1   110.74  3.000
 00I  HD1   CD1  CG1   119.59  3.000
 00I  CG1   CD1  CE1   121.02  3.000
 00I  HD1   CD1  CE1   119.39  3.000
 00I  HD2   CD2  CG1   119.79  3.000
 00I  CG1   CD2  CE2   121.01  3.000
 00I  HD2   CD2  CE2   119.20  3.000
 00I  HE1   CE1  CD1   119.39  3.000
 00I  HE1   CE1  CZ    120.06  3.000
 00I  CD1   CE1  CZ    120.54  3.000
 00I  HE2   CE2  CD2   119.43  3.000
 00I  HE2   CE2  CZ    120.08  3.000
 00I  CD2   CE2  CZ    120.48  3.000
 00I  CD2   CG1  CD1   118.24  3.000
 00I  CD2   CG1  CB1   120.71  3.000
 00I  CD1   CG1  CB1   121.01  3.000
 00I  HNG1  NG1  CF    111.45  3.000
 00I  HNGA  NG2  HNG2  114.05  3.000
 00I  HNGA  NG2  CF    115.86  3.000
 00I  HNG2  NG2  CF    118.16  3.000
 00I  NG2   CF   NG1   120.70  3.000
 00I  NG2   CF   CZ    114.80  3.000
 00I  NG1   CF   CZ    124.45  3.000
 00I  OE2   CD   OE1   126.33  3.000
 00I  OE2   CD   CG    116.14  3.000
 00I  OE1   CD   CG    117.51  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
 00I  CONST_01  C7    C8   C9   C1    180.00   0.0  0
 00I  CONST_02  C4    C10  C9   C1      0.00   0.0  0
 00I  CONST_03  C5    C10  C9   C1    180.00   0.0  0
 00I  CONST_04  C4    C3   C2   C1      0.00   0.0  0
 00I  CONST_05  C8    C9   C1   C2    180.00   0.0  0
 00I  CONST_06  C10   C9   C1   C2      0.00   0.0  0
 00I  CONST_07  C10   C4   C3   C2      0.00   0.0  0
 00I  CONST_08  C9    C1   C2   C3      0.00   0.0  0
 00I  CONST_09  C5    C10  C4   C3    180.00   0.0  0
 00I  CONST_10  C9    C10  C4   C3      0.00   0.0  0
 00I  CONST_11  C6    C5   C10  C4    180.00   0.0  0
 00I  CONST_12  C8    C9   C10  C4    180.00   0.0  0
 00I  CONST_13  C8    C7   C6   C5      0.00   0.0  0
 00I  CONST_14  C8    C9   C10  C5      0.00   0.0  0
 00I  CONST_15  C9    C10  C5   C6      0.00   0.0  0
 00I  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 00I  CONST_17  C10   C5   C6   C7      0.00   0.0  0
 00I  CONST_18  C10   C9   C8   C7      0.00   0.0  0
 00I  CONST_19  CG1   CD1  CE1  CZ      0.00   0.0  0
 00I  CONST_20  CG1   CD2  CE2  CZ      0.00   0.0  0
 00I  CONST_21  CE2   CZ   CE1  CD1     0.00   0.0  0
 00I  CONST_22  CE2   CD2  CG1  CD1     0.00   0.0  0
 00I  CONST_23  CE1   CZ   CE2  CD2     0.00   0.0  0
 00I  CONST_24  CE1   CD1  CG1  CD2     0.00   0.0  0
 00I  CONST_25  C9    C1   C2   S     180.00   0.0  0
 00I  CONST_26  C4    C3   C2   S     180.00   0.0  0
 00I  CONST_27  CD1   CE1  CZ   CF    180.00   0.0  0
 00I  CONST_28  CD2   CE2  CZ   CF    180.00   0.0  0
 00I  CONST_29  CE1   CD1  CG1  CB1   180.00   0.0  0
 00I  CONST_30  CE2   CD2  CG1  CB1   180.00   0.0  0
 00I  CONST_31  H8    C8   C9   C1      0.00   0.0  0
 00I  CONST_32  H3    C3   C2   C1    180.00   0.0  0
 00I  CONST_33  H4    C4   C3   C2    180.00   0.0  0
 00I  CONST_34  H1    C1   C2   C3    180.00   0.0  0
 00I  CONST_35  H5    C5   C10  C4      0.00   0.0  0
 00I  CONST_36  H7    C7   C6   C5    180.00   0.0  0
 00I  CONST_37  H6    C6   C7   C8    180.00   0.0  0
 00I  CONST_38  HD1   CD1  CE1  CZ    180.00   0.0  0
 00I  CONST_39  HD2   CD2  CE2  CZ    180.00   0.0  0
 00I  CONST_40  HE2   CE2  CZ   CE1   180.00   0.0  0
 00I  CONST_41  HE1   CE1  CZ   CE2   180.00   0.0  0
 00I  CONST_42  C62   N2   C21  O1    180.00   0.0  0
 00I  CONST_43  C22   N2   C21  O1      0.00   0.0  0
 00I  CONST_44  CA1   C21  N2   C22   180.00   0.0  0
 00I  CONST_45  CA1   C21  N2   C62     0.00   0.0  0
 00I  CONST_46  HNG1  NG1  CF   CZ      0.00   0.0  0
 00I  CONST_48  HNGA  NG2  CF   CZ    180.00   0.0  0
 00I  CONST_49  CA1   N1   C    O       0.00   0.0  0
 00I  CONST_50  CA1   N1   C    CA    180.00   0.0  0
 00I  CONST_51  HN1   N1   C    O     180.00   0.0  0
 00I  Var_01    C42   C52  C62  N2     55.51  30.0  1
 00I  Var_02    C42   C32  C22  N2    -56.08  30.0  1
 00I  Var_03    C52   C62  N2   C22   -59.65  30.0  1
 00I  Var_04    C52   C42  C32  C22    52.97  30.0  1
 00I  Var_05    C62   N2   C22  C32    60.11  30.0  1
 00I  Var_06    C62   C52  C42  C32   -52.83  30.0  1
 00I  Var_07    C1    C2   S    N      53.18  30.0  2
 00I  Var_08    CD1   CG1  CB1  CA1  -108.32  30.0  2
 00I  Var_09    NG1   CF   CZ   CE1    39.05  30.0  2
 00I  Var_10    CA    N    S    C2     84.16  30.0  1
 00I  Var_11    CD    CG   CB   CA   -179.45  30.0  1
 00I  Var_12    OE1   CD   CG   CB    -24.79  30.0  2

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
 00I  chir_01  CA   C   N    CB   negativ
 00I  chir_02  CA1  N1  C21  CB1  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
 00I  plan-1  CZ    0.020
 00I  plan-1  CB1   0.020
 00I  plan-1  CD1   0.020
 00I  plan-1  CD2   0.020
 00I  plan-1  CE1   0.020
 00I  plan-1  CE2   0.020
 00I  plan-1  CG1   0.020
 00I  plan-1  HD1   0.020
 00I  plan-1  HD2   0.020
 00I  plan-1  HE1   0.020
 00I  plan-1  HE2   0.020
 00I  plan-1  CF    0.020
 00I  plan-2  S     0.020
 00I  plan-2  C1    0.020
 00I  plan-2  C2    0.020
 00I  plan-2  C3    0.020
 00I  plan-2  C4    0.020
 00I  plan-2  C5    0.020
 00I  plan-2  C6    0.020
 00I  plan-2  C7    0.020
 00I  plan-2  C8    0.020
 00I  plan-2  C9    0.020
 00I  plan-2  C10   0.020
 00I  plan-2  H1    0.020
 00I  plan-2  H3    0.020
 00I  plan-2  H4    0.020
 00I  plan-2  H5    0.020
 00I  plan-2  H6    0.020
 00I  plan-2  H7    0.020
 00I  plan-2  H8    0.020
 00I  plan-3  N2    0.020
 00I  plan-3  C21   0.020
 00I  plan-3  C22   0.020
 00I  plan-3  C62   0.020
 00I  plan-3  CA1   0.020
 00I  plan-3  O1    0.020
 00I  plan-4  C     0.020
 00I  plan-4  O     0.020
 00I  plan-4  N1    0.020
 00I  plan-4  CA    0.020
 00I  plan-4  CA1   0.020
 00I  plan-4  HN1   0.020
 00I  plan-5  CZ    0.020
 00I  plan-5  NG1   0.020
 00I  plan-5  NG2   0.020
 00I  plan-5  HNG1  0.020
 00I  plan-5  HNG2  0.020
 00I  plan-5  HNGA  0.020
 00I  plan-5  CF    0.020
 00I  plan-6  CG    0.020
 00I  plan-6  OE1   0.020
 00I  plan-6  OE2   0.020
 00I  plan-6  CD    0.020

