# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:25:22 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl
#
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
 0GE  0GE  "N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide"  peptide  79  42  .  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_0GE
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
 0GE  C11   C   CR6    0  -0.281  -3.3970   0.0057  -1.0123
 0GE  C21   C   CR16   0  -0.246  -2.6767  -0.1318  -2.1698
 0GE  C3    C   CR16   0  -0.246  -1.9176  -1.2909  -2.3902
 0GE  C4    C   CR16   0  -0.309  -1.8577  -2.2600  -1.4294
 0GE  C4A   C   CR66   0   0.046  -2.5288  -2.1158  -0.1946
 0GE  C5    C   CR6    0   0.298  -2.4125  -3.1225   0.8178
 0GE  C6    C   CR16   0  -0.342  -3.1921  -3.0216   1.9454
 0GE  C7    C   CR16   0  -0.233  -4.0584  -1.9313   2.1201
 0GE  C8    C   CR16   0  -0.362  -4.1384  -0.9251   1.1995
 0GE  C8A   C   CR66   0   0.197  -3.3714  -0.9868   0.0134
 0GE  N3    N   NT     0  -0.489  -1.5343  -4.1926   0.5962
 0GE  CM1   C   CH3    0  -0.546  -0.1191  -3.8639   0.6610
 0GE  CM2   C   CH3    0  -0.547  -1.8214  -5.4236   1.3008
 0GE  S     S   S      0   1.373  -4.3684   1.4911  -0.8473
 0GE  O1S   O   OS     0  -0.644  -4.1599   2.2777  -2.0513
 0GE  O2S   O   OS     0  -0.655  -5.7257   1.1423  -0.4596
 0GE  N     N   NC1    0  -0.708  -3.7376   2.3583   0.4003
 0GE  CA    C   CH1    0  -0.251  -2.3409   2.7752   0.3484
 0GE  C     C   C      0   0.592  -1.4495   1.7018   0.9665
 0GE  O     O   O      0  -0.487  -1.7031   1.2371   2.0678
 0GE  CB    C   CH2    0  -0.400  -2.1607   4.0883   1.1108
 0GE  CG    C   CH2    0  -0.588  -2.9089   5.2467   0.4763
 0GE  CD    C   C      0   0.416  -2.7086   6.6057   1.1727
 0GE  OE1   O   O      0  -0.607  -1.8909   6.6624   2.1119
 0GE  OE2   O   OC    -1  -0.630  -3.3873   7.5517   0.7222
 0GE  N1    N   NH1    0  -0.638  -0.3852   1.3426   0.2433
 0GE  CA1   C   CH2    0  -0.376   0.5488   0.3561   0.7034
 0GE  C1    C   C      0   0.523   1.4815  -0.0385  -0.4290
 0GE  O1    O   O      0  -0.473   1.4939   0.5584  -1.4928
 0GE  N2    N   NH1    0  -0.648   2.2707  -1.0879  -0.1461
 0GE  CA2   C   CH1    0  -0.126   3.3148  -1.5994  -1.0162
 0GE  C2    C   CH1    0   0.085   2.8366  -2.9078  -1.6891
 0GE  O2    O   OH1    0  -0.657   3.8445  -3.4985  -2.4641
 0GE  CB1   C   CH2    0  -0.454   4.5936  -1.8125  -0.2107
 0GE  CG1   C   CH2    0  -0.452   5.1609  -0.5279   0.3773
 0GE  CD1   C   CH2    0  -0.228   6.4276  -0.8035   1.1730
 0GE  NE    N   NH1    0  -0.648   6.9750   0.4246   1.6995
 0GE  CZ    C   C      0   0.547   8.0192   0.3939   2.5866
 0GE  NH1   N   N      0  -0.715   8.3980  -0.7125   3.1115
 0GE  NH2   N   NH2    0  -0.840   8.5903   1.6319   2.8016
 0GE  CM    C   CH2    0  -0.486   1.6684  -2.6218  -2.6081
 0GE  CL    CL  CL     0  -0.155   0.9378  -4.1477  -3.2122
 0GE  H21   H   HCR6   0   0.290  -2.6990   0.6346  -2.9308
 0GE  H3    H   HCR6   0   0.270  -1.4011  -1.4185  -3.3321
 0GE  H4    H   HCR6   0   0.277  -1.3126  -3.1738  -1.6267
 0GE  H6    H   HCR6   0   0.271  -3.1380  -3.7728   2.7213
 0GE  H7    H   HCR6   0   0.265  -4.6617  -1.8804   3.0171
 0GE  H8    H   HCR6   0   0.247  -4.8255  -0.1160   1.3868
 0GE  HM11  H   HCH3   0   0.231   0.2354  -3.7657   1.6955
 0GE  HM12  H   HCH3   0   0.245   0.4623  -4.6481   0.1748
 0GE  HM13  H   HCH3   0   0.222   0.0948  -2.9283   0.1469
 0GE  HM21  H   HCH3   0   0.250  -2.8684  -5.6978   1.1768
 0GE  HM22  H   HCH3   0   0.251  -1.2140  -6.2219   0.8737
 0GE  HM23  H   HCH3   0   0.214  -1.5999  -5.3796   2.3752
 0GE  H     H   HNC1   0   0.411  -4.0281   2.0248   1.3145
 0GE  HA    H   HCH1   0   0.280  -2.0751   2.9441  -0.6979
 0GE  HB2   H   HCH2   0   0.229  -2.4796   3.9428   2.1461
 0GE  HB3   H   HCH2   0   0.239  -1.0918   4.3100   1.1463
 0GE  HG2   H   HCH2   0   0.226  -2.6010   5.3541  -0.5705
 0GE  HG3   H   HCH2   0   0.232  -3.9795   5.0281   0.4390
 0GE  H1    H   HNH1   0   0.406  -0.2289   1.7351  -0.6732
 0GE  HA2   H   HCH2   0   0.290   1.1507   0.7334   1.5374
 0GE  HA3   H   HCH2   0   0.268   0.0191  -0.5245   1.0778
 0GE  H2    H   HNH1   0   0.408   2.2069  -1.4928   0.7768
 0GE  HA1   H   HCH1   0   0.264   3.4986  -0.8486  -1.7888
 0GE  H37   H   HCH1   0   0.224   2.5004  -3.5854  -0.8914
 0GE  H38   H   HOH1   0   0.464   4.4231  -4.0106  -1.8919
 0GE  HB21  H   HCH2   0   0.234   4.4020  -2.5394   0.5879
 0GE  HB31  H   HCH2   0   0.246   5.3481  -2.2611  -0.8599
 0GE  HG21  H   HCH2   0   0.229   5.3776   0.1744  -0.4346
 0GE  HG31  H   HCH2   0   0.231   4.4296  -0.0400   1.0268
 0GE  HD2   H   HCH2   0   0.229   6.1975  -1.4675   2.0071
 0GE  HD3   H   HCH2   0   0.209   7.1530  -1.3369   0.5442
 0GE  HE    H   HNH1   0   0.377   6.9831   1.1968   1.0506
 0GE  HH1   H   H      0   0.315   9.1250  -0.5524   3.7992
 0GE  HH21  H   HNH2   0   0.382   7.9782   2.4275   2.7027
 0GE  HH22  H   HNH2   0   0.384   9.1589   1.7026   3.6303
 0GE  HM1   H   HCH2   0   0.280   0.8770  -2.0832  -2.0975
 0GE  HM2   H   HCH2   0   0.299   1.9823  -2.0458  -3.4777

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
 0GE  C11  C21   aromatic  1.370  0.020  1.370
 0GE  C11  C8A   aromatic  1.428  0.020  1.428
 0GE  C11  S     single    1.782  0.020  1.782
 0GE  C21  C3    aromatic  1.403  0.020  1.403
 0GE  C21  H21   single    0.930  0.020  1.080
 0GE  C3   C4    aromatic  1.366  0.020  1.366
 0GE  C3   H3    single    0.930  0.020  1.080
 0GE  C4   C4A   aromatic  1.413  0.020  1.413
 0GE  C4   H4    single    0.930  0.020  1.080
 0GE  C4A  C5    aromatic  1.432  0.020  1.432
 0GE  C4A  C8A   aromatic  1.424  0.020  1.424
 0GE  C5   C6    aromatic  1.375  0.020  1.375
 0GE  C5   N3    single    1.402  0.020  1.402
 0GE  C6   C7    aromatic  1.404  0.020  1.404
 0GE  C6   H6    single    0.930  0.020  1.080
 0GE  C7   C8    aromatic  1.366  0.020  1.366
 0GE  C7   H7    single    0.930  0.020  1.080
 0GE  C8   C8A   aromatic  1.414  0.020  1.414
 0GE  C8   H8    single    0.930  0.020  1.080
 0GE  N3   CM1   single    1.454  0.020  1.454
 0GE  N3   CM2   single    1.447  0.020  1.447
 0GE  CM1  HM11  single    0.970  0.020  1.090
 0GE  CM1  HM12  single    0.970  0.020  1.090
 0GE  CM1  HM13  single    0.970  0.020  1.090
 0GE  CM2  HM21  single    0.970  0.020  1.090
 0GE  CM2  HM22  single    0.970  0.020  1.090
 0GE  CM2  HM23  single    0.970  0.020  1.090
 0GE  S    O1S   double    1.453  0.020  1.453
 0GE  S    O2S   double    1.454  0.020  1.454
 0GE  N    CA    single    1.458  0.019  1.458
 0GE  N    H     single    0.860  0.020  0.860
 0GE  N    S     single    1.645  0.020  1.645
 0GE  CA   C     single    1.525  0.021  1.525
 0GE  CA   CB    single    1.521  0.033  1.521
 0GE  CA   HA    single    0.970  0.020  0.970
 0GE  C    O     double    1.231  0.020  1.231
 0GE  C    N1    single    1.336  0.020  1.336
 0GE  CB   CG    single    1.518  0.020  1.518
 0GE  CB   HB2   single    0.970  0.020  1.090
 0GE  CB   HB3   single    0.970  0.020  1.090
 0GE  CG   CD    single    1.540  0.020  1.540
 0GE  CG   HG2   single    0.970  0.020  1.090
 0GE  CG   HG3   single    0.970  0.020  1.090
 0GE  CD   OE1   deloc     1.247  0.020  1.247
 0GE  CD   OE2   deloc     1.248  0.020  1.248
 0GE  N1   CA1   single    1.434  0.020  1.434
 0GE  N1   H1    single    0.860  0.020  1.020
 0GE  CA1  C1    single    1.519  0.020  1.519
 0GE  CA1  HA2   single    0.970  0.020  1.090
 0GE  CA1  HA3   single    0.970  0.020  1.090
 0GE  C1   O1    double    1.220  0.020  1.220
 0GE  C1   N2    single    1.343  0.020  1.343
 0GE  N2   CA2   single    1.452  0.020  1.452
 0GE  N2   H2    single    0.860  0.020  1.020
 0GE  CA2  CB1   single    1.526  0.020  1.526
 0GE  CA2  C2    single    1.547  0.020  1.547
 0GE  CA2  HA1   single    0.970  0.020  1.090
 0GE  CB1  CG1   single    1.522  0.020  1.522
 0GE  CB1  HB21  single    0.970  0.020  1.090
 0GE  CB1  HB31  single    0.970  0.020  1.090
 0GE  CG1  CD1   single    1.521  0.020  1.521
 0GE  CG1  HG21  single    0.970  0.020  1.090
 0GE  CG1  HG31  single    0.970  0.020  1.090
 0GE  CD1  NE    single    1.444  0.020  1.444
 0GE  CD1  HD2   single    0.970  0.020  1.090
 0GE  CD1  HD3   single    0.970  0.020  1.090
 0GE  NE   CZ    single    1.370  0.020  1.370
 0GE  NE   HE    single    0.890  0.020  1.040
 0GE  CZ   NH1   double    1.282  0.020  1.282
 0GE  CZ   NH2   single    1.380  0.020  1.380
 0GE  NH1  HH1   single    0.890  0.020  1.040
 0GE  NH2  HH21  single    0.890  0.020  1.040
 0GE  NH2  HH22  single    0.890  0.020  1.040
 0GE  C2   O2    single    1.402  0.020  1.402
 0GE  C2   CM    single    1.514  0.020  1.514
 0GE  CM   HM1   single    0.970  0.020  1.090
 0GE  CM   HM2   single    0.970  0.020  1.090
 0GE  CL   CM    single    1.796  0.020  1.796
 0GE  C2   H37   single    0.970  0.020  1.090
 0GE  O2   H38   single    0.850  0.020  0.980

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
 0GE  S     C11  C8A   121.51  3.000
 0GE  S     C11  C21   116.63  3.000
 0GE  C8A   C11  C21   121.86  3.000
 0GE  H21   C21  C3    119.12  3.000
 0GE  H21   C21  C11   120.87  3.000
 0GE  C3    C21  C11   120.00  3.000
 0GE  H3    C3   C4    120.52  3.000
 0GE  H3    C3   C21   119.51  3.000
 0GE  C4    C3   C21   119.96  3.000
 0GE  H4    C4   C4A   119.00  3.000
 0GE  H4    C4   C3    119.53  3.000
 0GE  C4A   C4   C3    121.44  3.000
 0GE  C8A   C4A  C5    120.13  3.000
 0GE  C8A   C4A  C4    119.32  3.000
 0GE  C5    C4A  C4    120.49  3.000
 0GE  N3    C5   C6    122.75  3.000
 0GE  N3    C5   C4A   118.40  3.000
 0GE  C6    C5   C4A   118.83  3.000
 0GE  H6    C6   C7    118.77  3.000
 0GE  H6    C6   C5    120.61  3.000
 0GE  C7    C6   C5    120.61  3.000
 0GE  H7    C7   C8    119.43  3.000
 0GE  H7    C7   C6    118.93  3.000
 0GE  C8    C7   C6    121.63  3.000
 0GE  H8    C8   C8A   121.62  3.000
 0GE  H8    C8   C7    118.23  3.000
 0GE  C8A   C8   C7    120.10  3.000
 0GE  C8    C8A  C4A   118.56  3.000
 0GE  C8    C8A  C11   124.25  3.000
 0GE  C4A   C8A  C11   117.19  3.000
 0GE  CM2   N3   CM1   111.32  3.000
 0GE  CM2   N3   C5    116.62  3.000
 0GE  CM1   N3   C5    115.47  3.000
 0GE  HM13  CM1  HM12  107.62  3.000
 0GE  HM13  CM1  HM11  107.73  3.000
 0GE  HM12  CM1  HM11  108.19  3.000
 0GE  HM13  CM1  N3    111.37  3.000
 0GE  HM12  CM1  N3    109.66  3.000
 0GE  HM11  CM1  N3    112.12  3.000
 0GE  HM23  CM2  HM22  107.47  3.000
 0GE  HM23  CM2  HM21  108.38  3.000
 0GE  HM22  CM2  HM21  107.85  3.000
 0GE  HM23  CM2  N3    113.73  3.000
 0GE  HM22  CM2  N3    108.76  3.000
 0GE  HM21  CM2  N3    110.45  3.000
 0GE  N     S    O2S   106.39  3.000
 0GE  N     S    O1S   106.74  3.000
 0GE  O2S   S    O1S   118.99  3.000
 0GE  N     S    C11   107.49  3.000
 0GE  O2S   S    C11   109.48  3.000
 0GE  O1S   S    C11   107.23  3.000
 0GE  H     N    CA    114.00  3.000
 0GE  H     N    S     113.57  3.000
 0GE  CA    N    S     119.40  3.000
 0GE  HA    CA   CB    109.00  3.000
 0GE  HA    CA   C     110.00  3.000
 0GE  CB    CA   C     110.50  1.500
 0GE  HA    CA   N     110.00  3.000
 0GE  CB    CA   N     110.40  1.500
 0GE  C     CA   N     111.00  2.800
 0GE  N1    C    O     123.43  3.000
 0GE  N1    C    CA    115.80  3.000
 0GE  O     C    CA    120.80  1.700
 0GE  HB3   CB   HB2   106.36  3.000
 0GE  HB3   CB   CG    109.94  3.000
 0GE  HB2   CB   CG    110.71  3.000
 0GE  HB3   CB   CA    107.81  3.000
 0GE  HB2   CB   CA    108.88  3.000
 0GE  CG    CB   CA    112.89  3.000
 0GE  HG3   CG   HG2   105.18  3.000
 0GE  HG3   CG   CD    108.62  3.000
 0GE  HG2   CG   CD    107.99  3.000
 0GE  HG3   CG   CB    110.14  3.000
 0GE  HG2   CG   CB    109.59  3.000
 0GE  CD    CG   CB    114.85  3.000
 0GE  OE2   CD   OE1   126.45  3.000
 0GE  OE2   CD   CG    115.77  3.000
 0GE  OE1   CD   CG    117.78  3.000
 0GE  H1    N1   CA1   117.25  3.000
 0GE  H1    N1   C     120.70  3.000
 0GE  CA1   N1   C     122.01  3.000
 0GE  HA3   CA1  HA2   106.43  3.000
 0GE  HA3   CA1  C1    110.08  3.000
 0GE  HA2   CA1  C1    108.64  3.000
 0GE  HA3   CA1  N1    110.38  3.000
 0GE  HA2   CA1  N1    111.42  3.000
 0GE  C1    CA1  N1    109.83  3.000
 0GE  N2    C1   O1    124.05  3.000
 0GE  N2    C1   CA1   114.00  3.000
 0GE  O1    C1   CA1   121.95  3.000
 0GE  H2    N2   CA2   116.86  3.000
 0GE  H2    N2   C1    117.94  3.000
 0GE  CA2   N2   C1    124.85  3.000
 0GE  HA1   CA2  CB1   109.16  3.000
 0GE  HA1   CA2  C2    109.00  3.000
 0GE  CB1   CA2  C2    111.74  3.000
 0GE  HA1   CA2  N2    107.61  3.000
 0GE  C2    CA2  N2    109.65  3.000
 0GE  CB1   CA2  N2    109.59  3.000
 0GE  H37   C2   CM    108.73  3.000
 0GE  H37   C2   O2    111.18  3.000
 0GE  CM    C2   O2    107.39  3.000
 0GE  H37   C2   CA2   107.47  3.000
 0GE  CM    C2   CA2   110.05  3.000
 0GE  O2    C2   CA2   111.99  3.000
 0GE  H38   O2   C2    109.15  3.000
 0GE  HB31  CB1  HB21  106.34  3.000
 0GE  HB31  CB1  CG1   108.59  3.000
 0GE  HB21  CB1  CG1   110.06  3.000
 0GE  HB31  CB1  CA2   108.82  3.000
 0GE  HB21  CB1  CA2   109.30  3.000
 0GE  CG1   CB1  CA2   113.47  3.000
 0GE  HG31  CG1  HG21  106.65  3.000
 0GE  HG31  CG1  CD1   109.10  3.000
 0GE  HG21  CG1  CD1   109.83  3.000
 0GE  HG31  CG1  CB1   110.91  3.000
 0GE  HG21  CG1  CB1   109.17  3.000
 0GE  CD1   CG1  CB1   111.07  3.000
 0GE  HD3   CD1  HD2   106.35  3.000
 0GE  HD3   CD1  NE    111.81  3.000
 0GE  HD2   CD1  NE    108.59  3.000
 0GE  HD3   CD1  CG1   109.80  3.000
 0GE  HD2   CD1  CG1   109.55  3.000
 0GE  NE    CD1  CG1   110.63  3.000
 0GE  HE    NE   CZ    115.30  3.000
 0GE  HE    NE   CD1   114.80  3.000
 0GE  CZ    NE   CD1   120.39  3.000
 0GE  NH2   CZ   NH1   126.02  3.000
 0GE  NH2   CZ   NE    113.33  3.000
 0GE  NH1   CZ   NE    120.63  3.000
 0GE  HH1   NH1  CZ    110.70  3.000
 0GE  HH22  NH2  HH21  111.58  3.000
 0GE  HH22  NH2  CZ    115.13  3.000
 0GE  HH21  NH2  CZ    116.17  3.000
 0GE  HM2   CM   HM1   108.87  3.000
 0GE  HM2   CM   CL    107.33  3.000
 0GE  HM1   CM   CL    106.45  3.000
 0GE  CL    CM   C2    110.95  3.000
 0GE  HM2   CM   C2    111.24  3.000
 0GE  HM1   CM   C2    111.78  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
 0GE  CONST_01  C4    C3   C21  C11     0.00   0.0  0
 0GE  CONST_02  C4    C4A  C8A  C11     0.00   0.0  0
 0GE  CONST_03  C5    C4A  C8A  C11   180.00   0.0  0
 0GE  CONST_04  C7    C8   C8A  C11   180.00   0.0  0
 0GE  CONST_05  C4A   C8A  C11  C21     0.00   0.0  0
 0GE  CONST_06  C8    C8A  C11  C21   180.00   0.0  0
 0GE  CONST_07  C4A   C4   C3   C21     0.00   0.0  0
 0GE  CONST_08  C8A   C11  C21  C3      0.00   0.0  0
 0GE  CONST_09  C5    C4A  C4   C3    180.00   0.0  0
 0GE  CONST_10  C8A   C4A  C4   C3      0.00   0.0  0
 0GE  CONST_11  C6    C5   C4A  C4    180.00   0.0  0
 0GE  CONST_12  C8    C8A  C4A  C4    180.00   0.0  0
 0GE  CONST_13  C7    C6   C5   C4A     0.00   0.0  0
 0GE  CONST_14  C7    C8   C8A  C4A     0.00   0.0  0
 0GE  CONST_15  C8    C8A  C4A  C5      0.00   0.0  0
 0GE  CONST_16  C8    C7   C6   C5      0.00   0.0  0
 0GE  CONST_17  C8A   C4A  C5   C6      0.00   0.0  0
 0GE  CONST_18  C8A   C8   C7   C6      0.00   0.0  0
 0GE  CONST_19  S     C11  C21  C3    180.00   0.0  0
 0GE  CONST_20  N3    C5   C4A  C4      0.00   0.0  0
 0GE  CONST_21  S     C11  C8A  C4A   180.00   0.0  0
 0GE  CONST_22  N3    C5   C6   C7    180.00   0.0  0
 0GE  CONST_23  S     C11  C8A  C8      0.00   0.0  0
 0GE  CONST_24  N3    C5   C4A  C8A   180.00   0.0  0
 0GE  CONST_25  H3    C3   C21  C11   180.00   0.0  0
 0GE  CONST_26  H8    C8   C8A  C11     0.00   0.0  0
 0GE  CONST_27  H4    C4   C3   C21   180.00   0.0  0
 0GE  CONST_28  H21   C21  C3   C4    180.00   0.0  0
 0GE  CONST_29  H3    C3   C4   C4A   180.00   0.0  0
 0GE  CONST_30  H6    C6   C5   C4A   180.00   0.0  0
 0GE  CONST_31  H8    C8   C8A  C4A   180.00   0.0  0
 0GE  CONST_32  H4    C4   C4A  C5      0.00   0.0  0
 0GE  CONST_33  H7    C7   C6   C5    180.00   0.0  0
 0GE  CONST_34  H8    C8   C7   C6    180.00   0.0  0
 0GE  CONST_35  H6    C6   C7   C8    180.00   0.0  0
 0GE  CONST_36  H21   C21  C11  C8A   180.00   0.0  0
 0GE  CONST_37  H4    C4   C4A  C8A   180.00   0.0  0
 0GE  CONST_38  H7    C7   C8   C8A   180.00   0.0  0
 0GE  CONST_43  CA1   N1   C    CA    180.00   0.0  0
 0GE  CONST_44  CA1   N1   C    O       0.00   0.0  0
 0GE  CONST_45  CA2   N2   C1   CA1   180.00   0.0  0
 0GE  CONST_46  CA2   N2   C1   O1      0.00   0.0  0
 0GE  CONST_47  NH1   CZ   NE   CD1     0.00   0.0  0
 0GE  CONST_48  NH2   CZ   NE   CD1   180.00   0.0  0
 0GE  CONST_49  H1    N1   C    CA      0.00   0.0  0
 0GE  CONST_50  H1    N1   C    O     180.00   0.0  0
 0GE  CONST_51  H2    N2   C1   CA1     0.00   0.0  0
 0GE  CONST_52  H2    N2   C1   O1    180.00   0.0  0
 0GE  CONST_53  HH1   NH1  CZ   NE    180.00   0.0  0
 0GE  CONST_60  HH1   NH1  CZ   NH2     0.00   0.0  0
 0GE  Var_01    O1S   S    C11  C21    -0.33  30.0  2
 0GE  Var_02    O2S   S    C11  C21   130.06  30.0  2
 0GE  Var_03    N     S    C11  C21  -114.77  30.0  2
 0GE  Var_04    O1S   S    C11  C8A   179.55  30.0  2
 0GE  Var_05    O2S   S    C11  C8A   -50.06  30.0  2
 0GE  Var_06    N     S    C11  C8A    65.10  30.0  2
 0GE  Var_07    CA    N    S    C11    58.48  30.0  1
 0GE  Var_08    H     N    S    C11   -79.81  30.0  1
 0GE  Var_09    HM11  CM1  N3   C5     77.79  30.0  3
 0GE  Var_10    HM12  CM1  N3   C5   -162.01  30.0  3
 0GE  Var_11    HM13  CM1  N3   C5    -43.00  30.0  3
 0GE  Var_12    HM21  CM2  N3   C5     49.10  30.0  3
 0GE  Var_13    HM22  CM2  N3   C5    167.28  30.0  3
 0GE  Var_14    HM23  CM2  N3   C5    -73.01  30.0  3
 0GE  Var_15    CA    N    S    O1S   -56.30  30.0  1
 0GE  Var_16    CA    N    S    O2S   175.68  30.0  1
 0GE  Var_17    CD    CG   CB   CA   -177.43  30.0  3
 0GE  Var_18    C1    CA1  N1   C     168.85  30.0  3
 0GE  Var_19    OE1   CD   CG   CB      5.25  30.0  3
 0GE  Var_20    OE2   CD   CG   CB   -175.25  30.0  3
 0GE  Var_21    O1    C1   CA1  N1      8.59  30.0  3
 0GE  Var_22    N2    C1   CA1  N1   -171.32  30.0  3
 0GE  Var_23    CD1   CG1  CB1  CA2   179.72  30.0  3
 0GE  Var_24    NE    CD1  CG1  CB1   178.64  30.0  3
 0GE  Var_25    CZ    NE   CD1  CG1   171.75  30.0  3
 0GE  Var_26    HM21  CM2  N3   CM1  -175.50  30.0  3
 0GE  Var_27    HM22  CM2  N3   CM1   -57.33  30.0  3
 0GE  Var_28    HM23  CM2  N3   CM1    62.38  30.0  3
 0GE  Var_29    HM11  CM1  N3   CM2   -58.14  30.0  3
 0GE  Var_30    HM12  CM1  N3   CM2    62.05  30.0  3
 0GE  Var_31    HM13  CM1  N3   CM2  -178.94  30.0  3
 0GE  Var_32    H     N    S    O1S   165.41  30.0  1
 0GE  Var_33    H     N    S    O2S    37.39  30.0  1
 0GE  Var_34    HG2   CG   CB   CA    -55.69  30.0  3
 0GE  Var_35    HG3   CG   CB   CA     59.57  30.0  3
 0GE  Var_36    HA2   CA1  N1   C     -70.72  30.0  3
 0GE  Var_37    HA3   CA1  N1   C      47.29  30.0  3
 0GE  Var_38    HB2   CB   CG   CD     60.22  30.0  1
 0GE  Var_39    HB3   CB   CG   CD    -57.01  30.0  1
 0GE  Var_40    HG2   CG   CD   OE1  -117.36  30.0  3
 0GE  Var_41    HG3   CG   CD   OE1   129.06  30.0  3
 0GE  Var_42    HG2   CG   CD   OE2    62.14  30.0  3
 0GE  Var_43    HG3   CG   CD   OE2   -51.44  30.0  3
 0GE  Var_44    H1    N1   CA1  C1     -8.80  30.0  1
 0GE  Var_45    HA2   CA1  C1   O1   -113.50  30.0  2
 0GE  Var_46    HA3   CA1  C1   O1    130.32  30.0  2
 0GE  Var_47    HA2   CA1  C1   N2     66.58  30.0  2
 0GE  Var_48    HA3   CA1  C1   N2    -49.59  30.0  2
 0GE  Var_49    HG21  CG1  CB1  CA2   -59.03  30.0  3
 0GE  Var_50    HG31  CG1  CB1  CA2    58.21  30.0  3
 0GE  Var_51    HD2   CD1  CG1  CB1   -61.68  30.0  3
 0GE  Var_52    HD3   CD1  CG1  CB1    54.76  30.0  3
 0GE  Var_53    HE    NE   CD1  CG1   -43.49  30.0  3
 0GE  Var_54    HB21  CB1  CG1  CD1    56.89  30.0  1
 0GE  Var_55    HB31  CB1  CG1  CD1   -59.15  30.0  1
 0GE  Var_56    HG21  CG1  CD1  NE     57.77  30.0  2
 0GE  Var_57    HG31  CG1  CD1  NE    -58.80  30.0  2
 0GE  Var_58    HD2   CD1  NE   CZ     51.48  30.0  1
 0GE  Var_59    HD3   CD1  NE   CZ    -65.54  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
 0GE  chir_01  CA   N   C    CB  positiv
 0GE  chir_02  CA2  N2  CB1  C2  negativ
 0GE  chir_03  C2   O2  CA2  CM  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
 0GE  plan-1  C11   0.020
 0GE  plan-1  C21   0.020
 0GE  plan-1  C3    0.020
 0GE  plan-1  C4    0.020
 0GE  plan-1  C4A   0.020
 0GE  plan-1  C5    0.020
 0GE  plan-1  C6    0.020
 0GE  plan-1  C7    0.020
 0GE  plan-1  C8    0.020
 0GE  plan-1  C8A   0.020
 0GE  plan-1  N3    0.020
 0GE  plan-1  S     0.020
 0GE  plan-1  H21   0.020
 0GE  plan-1  H3    0.020
 0GE  plan-1  H4    0.020
 0GE  plan-1  H6    0.020
 0GE  plan-1  H7    0.020
 0GE  plan-1  H8    0.020
 0GE  plan-2  CA    0.020
 0GE  plan-2  C     0.020
 0GE  plan-2  O     0.020
 0GE  plan-2  N1    0.020
 0GE  plan-2  CA1   0.020
 0GE  plan-2  H1    0.020
 0GE  plan-3  CA1   0.020
 0GE  plan-3  C1    0.020
 0GE  plan-3  O1    0.020
 0GE  plan-3  N2    0.020
 0GE  plan-3  CA2   0.020
 0GE  plan-3  H2    0.020
 0GE  plan-4  C5    0.020
 0GE  plan-4  N3    0.020
 0GE  plan-4  CM1   0.020
 0GE  plan-4  CM2   0.020
 0GE  plan-5  CD1   0.020
 0GE  plan-5  NE    0.020
 0GE  plan-5  CZ    0.020
 0GE  plan-5  NH1   0.020
 0GE  plan-5  NH2   0.020
 0GE  plan-5  HE    0.020
 0GE  plan-5  HH1   0.020
 0GE  plan-5  HH21  0.020
 0GE  plan-5  HH22  0.020
 0GE  plan-6  CG    0.020
 0GE  plan-6  CD    0.020
 0GE  plan-6  OE1   0.020
 0GE  plan-6  OE2   0.020

