# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 16:35:45 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl}pentyl]amino}methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCCC[C@@H]3CCC(=O)c4sccn4
#
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
 QWE  QWE  amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl}pentyl]amino}methaniminium  peptide  82  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QWE
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
 QWE  C1    C  CR6   0  -0.289   -1.6111  -2.8790  -0.4465
 QWE  C2    C  CR16  0  -0.247   -2.0984  -3.1514  -1.6993
 QWE  C3    C  CR16  0  -0.245   -1.2178  -3.4713  -2.7434
 QWE  C4    C  CR16  0  -0.287    0.1276  -3.5128  -2.5125
 QWE  C4A   C  CR66  0   0.050    0.6615  -3.2766  -1.2255
 QWE  C5    C  CR6   0   0.298    2.0753  -3.3305  -1.0075
 QWE  C6    C  CR16  0  -0.334    2.5702  -2.9960   0.2298
 QWE  C7    C  CR16  0  -0.231    1.7007  -2.6668   1.2815
 QWE  C8    C  CR16  0  -0.347    0.3448  -2.6612   1.1150
 QWE  C8A   C  CR66  0   0.177   -0.2151  -2.9423  -0.1530
 QWE  N     N  NT    0  -0.494    2.9008  -3.6990  -2.0821
 QWE  CM1   C  CH3   0  -0.544    4.2480  -3.1709  -2.0676
 QWE  CM2   C  CH3   0  -0.544    2.8901  -5.1225  -2.3893
 QWE  S     S  S     0   1.368   -2.8120  -2.4103   0.7858
 QWE  O1S   O  OS    0  -0.640   -4.1064  -2.3959   0.1242
 QWE  O2S   O  OS    0  -0.661   -2.6402  -3.2253   1.9787
 QWE  N1    N  NC1   0  -0.724   -2.4772  -0.8695   1.2433
 QWE  CA    C  CH1   0  -0.242   -2.2902   0.1799   0.2550
 QWE  C     C  C     0   0.583   -0.8387   0.6855   0.3777
 QWE  O     O  O     0  -0.480   -0.2713   0.5085   1.4460
 QWE  CB    C  CH2   0  -0.401   -3.2477   1.3493   0.5079
 QWE  CG    C  CH2   0  -0.476   -4.7100   0.9466   0.4099
 QWE  CD    C  CH2   0  -0.273   -5.6147   2.1420   0.6557
 QWE  NE    N  NH1   0  -0.636   -7.0064   1.7308   0.5829
 QWE  CZ    C  C     0   0.828   -8.0385   2.5549   0.6972
 QWE  NH1   N  NH2   0  -0.815   -7.8429   3.8469   0.9231
 QWE  NH2   N  NC2   1  -0.822   -9.2741   2.0879   0.5706
 QWE  N11   N  NT    0  -0.455   -0.3070   1.3725  -0.6506
 QWE  C21   C  CH1   0  -0.076    1.1213   1.7438  -0.6791
 QWE  C31   C  CH2   0  -0.435    1.8916   0.5657  -1.2756
 QWE  C41   C  CH2   0  -0.444    1.3836   0.2528  -2.6824
 QWE  C51   C  CH2   0  -0.422   -0.1349   0.1089  -2.7303
 QWE  C61   C  CH2   0  -0.359   -0.8262   1.2605  -2.0123
 QWE  C1'   C  CH2   0  -0.436    1.7060   2.2901   0.6219
 QWE  C2'   C  CH2   0  -0.577    2.9367   3.1372   0.3253
 QWE  S1    S  S2    0   0.291    5.5676   5.2292   2.7310
 QWE  O2    O  O     0  -0.386    3.1366   3.5764   2.6765
 QWE  C52   C  CR15  0  -0.491    6.7595   5.8625   1.6941
 QWE  C22   C  CR5   0  -0.061    4.8060   4.5073   1.3636
 QWE  C2'1  C  C     0   0.402    3.5728   3.7147   1.5551
 QWE  C42   C  CR15  0  -0.017    6.5081   5.4901   0.4049
 QWE  N3    N  N     0  -0.366    5.4016   4.7257   0.2319
 QWE  H2    H  HCR6  0   0.289   -3.1584  -3.1030  -1.9023
 QWE  H3    H  HCR6  0   0.271   -1.6107  -3.6529  -3.7341
 QWE  H4    H  HCR6  0   0.279    0.8044  -3.7004  -3.3341
 QWE  H6    H  HCR6  0   0.267    3.6357  -3.0078   0.4175
 QWE  H7    H  HCR6  0   0.264    2.1164  -2.4342   2.2532
 QWE  H8    H  HCR6  0   0.245   -0.2744  -2.4568   1.9727
 QWE  HM11  H  HCH3  0   0.210    4.9058  -3.6498  -1.3299
 QWE  HM12  H  HCH3  0   0.249    4.6944  -3.3253  -3.0504
 QWE  HM13  H  HCH3  0   0.245    4.2337  -2.0995  -1.8691
 QWE  HM21  H  HCH3  0   0.251    1.8743  -5.5125  -2.4168
 QWE  HM22  H  HCH3  0   0.241    3.3374  -5.2883  -3.3698
 QWE  HM23  H  HCH3  0   0.221    3.4555  -5.7080  -1.6524
 QWE  H     H  HNC1  0   0.416   -1.8166  -0.8029   2.0138
 QWE  HA    H  HCH1  0   0.277   -2.4943  -0.2318  -0.7352
 QWE  HB2   H  HCH2  0   0.251   -3.0369   1.7633   1.4978
 QWE  HB3   H  HCH2  0   0.252   -3.0329   2.1411  -0.2145
 QWE  HG2   H  HCH2  0   0.248   -4.9186   0.5322  -0.5801
 QWE  HG3   H  HCH2  0   0.255   -4.9286   0.1665   1.1414
 QWE  HD2   H  HCH2  0   0.258   -5.4000   2.5683   1.6402
 QWE  HD3   H  HCH2  0   0.259   -5.4190   2.9146  -0.0928
 QWE  HE    H  HNH1  0   0.427   -7.2023   0.7512   0.4470
 QWE  HH11  H  HNH2  0   0.446   -6.9317   4.2180   1.1311
 QWE  HH12  H  HNH2  0   0.433   -8.6215   4.4728   1.0393
 QWE  HH21  H  HNC2  0   0.432   -9.4480   1.1233   0.3459
 QWE  HH22  H  HNC2  0   0.431  -10.0747   2.6835   0.6960
 QWE  H21   H  HCH1  0   0.243    1.1637   2.5681  -1.4012
 QWE  H31   H  HCH2  0   0.238    2.9590   0.7946  -1.3169
 QWE  H32   H  HCH2  0   0.246    1.7844  -0.3022  -0.6171
 QWE  H41   H  HCH2  0   0.223    1.6868   1.0631  -3.3535
 QWE  H42   H  HCH2  0   0.239    1.8550  -0.6585  -3.0575
 QWE  H51   H  HCH2  0   0.241   -0.4815   0.0604  -3.7646
 QWE  H52   H  HCH2  0   0.231   -0.4322  -0.8289  -2.2554
 QWE  H61   H  HCH2  0   0.267   -1.9068   1.1390  -2.0178
 QWE  H62   H  HCH2  0   0.263   -0.6285   2.2072  -2.5192
 QWE  H1'1  H  HCH2  0   0.245    0.9627   2.9093   1.1271
 QWE  H1'2  H  HCH2  0   0.246    1.9666   1.4803   1.3000
 QWE  H2'1  H  HCH2  0   0.279    3.7031   2.5711  -0.2131
 QWE  H2'2  H  HCH2  0   0.283    2.6882   3.9711  -0.3405
 QWE  H43   H  HCR5  0   0.282    7.1186   5.7600  -0.4443
 QWE  H5    H  HCR5  0   0.319    7.5750   6.4640   2.0634

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
 QWE  C1   C2    aromatic  1.372  0.020  1.372
 QWE  C1   C8A   aromatic  1.428  0.020  1.428
 QWE  C1   S     single    1.783  0.020  1.783
 QWE  C2   C3    aromatic  1.403  0.020  1.403
 QWE  C2   H2    single    0.930  0.020  1.080
 QWE  C3   C4    aromatic  1.366  0.020  1.366
 QWE  C3   H3    single    0.930  0.020  1.080
 QWE  C4   C4A   aromatic  1.413  0.020  1.413
 QWE  C4   H4    single    0.930  0.020  1.080
 QWE  C4A  C5    aromatic  1.432  0.020  1.432
 QWE  C4A  C8A   aromatic  1.425  0.020  1.425
 QWE  C5   C6    aromatic  1.374  0.020  1.374
 QWE  C5   N     single    1.404  0.020  1.404
 QWE  C6   C7    aromatic  1.404  0.020  1.404
 QWE  C6   H6    single    0.930  0.020  1.080
 QWE  C7   C8    aromatic  1.366  0.020  1.366
 QWE  C7   H7    single    0.930  0.020  1.080
 QWE  C8   C8A   aromatic  1.414  0.020  1.414
 QWE  C8   H8    single    0.930  0.020  1.080
 QWE  N    CM1   single    1.447  0.020  1.447
 QWE  N    CM2   single    1.456  0.020  1.456
 QWE  CM1  HM11  single    0.970  0.020  1.090
 QWE  CM1  HM12  single    0.970  0.020  1.090
 QWE  CM1  HM13  single    0.970  0.020  1.090
 QWE  CM2  HM21  single    0.970  0.020  1.090
 QWE  CM2  HM22  single    0.970  0.020  1.090
 QWE  CM2  HM23  single    0.970  0.020  1.090
 QWE  S    O1S   double    1.454  0.020  1.454
 QWE  S    O2S   double    1.455  0.020  1.455
 QWE  N1   CA    single    1.454  0.020  1.454
 QWE  N1   H     single    0.890  0.020  1.040
 QWE  CA   CB    single    1.521  0.033  1.521
 QWE  CA   C     single    1.525  0.021  1.525
 QWE  CA   HA    single    0.970  0.020  0.970
 QWE  CB   CG    single    1.520  0.020  1.520
 QWE  CB   HB2   single    0.970  0.020  1.090
 QWE  CB   HB3   single    0.970  0.020  1.090
 QWE  CG   CD    single    1.519  0.020  1.519
 QWE  CG   HG2   single    0.970  0.020  1.090
 QWE  CG   HG3   single    0.970  0.020  1.090
 QWE  CD   NE    single    1.453  0.020  1.453
 QWE  CD   HD2   single    0.970  0.020  1.090
 QWE  CD   HD3   single    0.970  0.020  1.090
 QWE  NE   CZ    single    1.326  0.020  1.326
 QWE  NE   HE    single    0.860  0.020  1.020
 QWE  CZ   NH1   single    1.326  0.020  1.326
 QWE  CZ   NH2   double    1.327  0.020  1.327
 QWE  NH1  HH11  single    0.860  0.020  1.020
 QWE  NH1  HH12  single    0.860  0.020  1.020
 QWE  NH2  HH21  single    0.860  0.020  1.020
 QWE  NH2  HH22  single    0.860  0.020  1.020
 QWE  C    O     double    1.231  0.020  1.231
 QWE  N11  C21   single    1.476  0.020  1.476
 QWE  N11  C61   single    1.462  0.020  1.462
 QWE  C21  C31   single    1.529  0.020  1.529
 QWE  C21  C1'   single    1.527  0.020  1.527
 QWE  C21  H21   single    0.970  0.020  1.090
 QWE  C31  C41   single    1.528  0.020  1.528
 QWE  C31  H31   single    0.970  0.020  1.090
 QWE  C31  H32   single    0.970  0.020  1.090
 QWE  C41  C51   single    1.526  0.020  1.526
 QWE  C41  H41   single    0.970  0.020  1.090
 QWE  C41  H42   single    0.970  0.020  1.090
 QWE  C51  C61   single    1.523  0.020  1.523
 QWE  C51  H51   single    0.970  0.020  1.090
 QWE  C51  H52   single    0.970  0.020  1.090
 QWE  C61  H61   single    0.970  0.020  1.090
 QWE  C61  H62   single    0.970  0.020  1.090
 QWE  C1'  C2'   single    1.523  0.020  1.523
 QWE  C1'  H1'1  single    0.970  0.020  1.090
 QWE  C1'  H1'2  single    0.970  0.020  1.090
 QWE  C2'  H2'1  single    0.970  0.020  1.090
 QWE  C2'  H2'2  single    0.970  0.020  1.090
 QWE  S1   C52   aromatic  1.702  0.020  1.702
 QWE  S1   C22   aromatic  1.724  0.020  1.724
 QWE  O2   C2'1  double    1.211  0.020  1.211
 QWE  C52  C42   aromatic  1.365  0.020  1.365
 QWE  C52  H5    single    0.930  0.020  1.080
 QWE  C22  C2'1  single    1.478  0.020  1.478
 QWE  C22  N3    aromatic  1.297  0.020  1.297
 QWE  C42  N3    aromatic  1.356  0.020  1.356
 QWE  C42  H43   single    0.930  0.020  1.080
 QWE  S    N1    single    1.642  0.020  1.642
 QWE  C    N11   single    1.346  0.020  1.346
 QWE  C2'  C2'1  single    1.500  0.020  1.500

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
 QWE  S     C1    C8A   121.86  3.000
 QWE  S     C1    C2    116.37  3.000
 QWE  C8A   C1    C2    121.76  3.000
 QWE  H2    C2    C3    119.09  3.000
 QWE  H2    C2    C1    120.75  3.000
 QWE  C3    C2    C1    120.14  3.000
 QWE  H3    C3    C4    120.52  3.000
 QWE  H3    C3    C2    119.49  3.000
 QWE  C4    C3    C2    119.97  3.000
 QWE  H4    C4    C4A   119.00  3.000
 QWE  H4    C4    C3    119.57  3.000
 QWE  C4A   C4    C3    121.40  3.000
 QWE  C8A   C4A   C5    120.12  3.000
 QWE  C8A   C4A   C4    119.49  3.000
 QWE  C5    C4A   C4    120.36  3.000
 QWE  N     C5    C6    122.77  3.000
 QWE  N     C5    C4A   118.29  3.000
 QWE  C6    C5    C4A   118.93  3.000
 QWE  H6    C6    C7    118.86  3.000
 QWE  H6    C6    C5    120.55  3.000
 QWE  C7    C6    C5    120.58  3.000
 QWE  H7    C7    C8    119.33  3.000
 QWE  H7    C7    C6    119.02  3.000
 QWE  C8    C7    C6    121.63  3.000
 QWE  H8    C8    C8A   121.59  3.000
 QWE  H8    C8    C7    118.31  3.000
 QWE  C8A   C8    C7    120.09  3.000
 QWE  C8    C8A   C4A   118.55  3.000
 QWE  C8    C8A   C1    124.23  3.000
 QWE  C4A   C8A   C1    117.20  3.000
 QWE  CM2   N     CM1   111.45  3.000
 QWE  CM2   N     C5    114.43  3.000
 QWE  CM1   N     C5    116.35  3.000
 QWE  HM13  CM1   HM12  107.98  3.000
 QWE  HM13  CM1   HM11  108.32  3.000
 QWE  HM12  CM1   HM11  107.36  3.000
 QWE  HM13  CM1   N     110.39  3.000
 QWE  HM12  CM1   N     108.69  3.000
 QWE  HM11  CM1   N     113.90  3.000
 QWE  HM23  CM2   HM22  108.13  3.000
 QWE  HM23  CM2   HM21  107.85  3.000
 QWE  HM22  CM2   HM21  107.80  3.000
 QWE  HM23  CM2   N     112.08  3.000
 QWE  HM22  CM2   N     109.59  3.000
 QWE  HM21  CM2   N     111.25  3.000
 QWE  N1    S     O2S   105.85  3.000
 QWE  N1    S     O1S   107.40  3.000
 QWE  O2S   S     O1S   118.93  3.000
 QWE  N1    S     C1    107.57  3.000
 QWE  O2S   S     C1    109.87  3.000
 QWE  O1S   S     C1    106.72  3.000
 QWE  H     N1    CA    112.59  3.000
 QWE  H     N1    S     113.89  3.000
 QWE  CA    N1    S     120.95  3.000
 QWE  HA    CA    CB    109.00  3.000
 QWE  HA    CA    C     110.00  3.000
 QWE  CB    CA    C     110.50  1.500
 QWE  HA    CA    N1    108.69  3.000
 QWE  C     CA    N1    107.68  3.000
 QWE  CB    CA    N1    111.00  3.000
 QWE  N11   C     O     123.92  3.000
 QWE  N11   C     CA    118.58  3.000
 QWE  O     C     CA    120.80  1.700
 QWE  HB3   CB    HB2   106.62  3.000
 QWE  HB3   CB    CG    109.78  3.000
 QWE  HB2   CB    CG    110.13  3.000
 QWE  HB3   CB    CA    108.72  3.000
 QWE  HB2   CB    CA    108.53  3.000
 QWE  CG    CB    CA    112.85  3.000
 QWE  HG3   CG    HG2   107.32  3.000
 QWE  HG3   CG    CD    109.55  3.000
 QWE  HG2   CG    CD    109.34  3.000
 QWE  HG3   CG    CB    109.81  3.000
 QWE  HG2   CG    CB    110.02  3.000
 QWE  CD    CG    CB    110.73  3.000
 QWE  HD3   CD    HD2   107.80  3.000
 QWE  HD3   CD    NE    109.70  3.000
 QWE  HD2   CD    NE    110.08  3.000
 QWE  HD3   CD    CG    109.79  3.000
 QWE  HD2   CD    CG    109.60  3.000
 QWE  NE    CD    CG    109.85  3.000
 QWE  HE    NE    CZ    117.67  3.000
 QWE  HE    NE    CD    117.89  3.000
 QWE  CZ    NE    CD    124.43  3.000
 QWE  NH2   CZ    NH1   119.77  3.000
 QWE  NH2   CZ    NE    119.86  3.000
 QWE  NH1   CZ    NE    120.37  3.000
 QWE  HH12  NH1   HH11  116.61  3.000
 QWE  HH12  NH1   CZ    120.78  3.000
 QWE  HH11  NH1   CZ    121.90  3.000
 QWE  HH22  NH2   HH21  117.28  3.000
 QWE  HH22  NH2   CZ    121.40  3.000
 QWE  HH21  NH2   CZ    121.33  3.000
 QWE  C61   N11   C21   110.18  3.000
 QWE  C61   N11   C     122.16  3.000
 QWE  C21   N11   C     121.69  3.000
 QWE  H21   C21   C1'   106.09  3.000
 QWE  H21   C21   C31   107.63  3.000
 QWE  C1'   C21   C31   114.52  3.000
 QWE  H21   C21   N11   103.84  3.000
 QWE  C1'   C21   N11   116.36  3.000
 QWE  C31   C21   N11   107.54  3.000
 QWE  H32   C31   H31   106.53  3.000
 QWE  H32   C31   C41   111.03  3.000
 QWE  H31   C31   C41   109.44  3.000
 QWE  H32   C31   C21   109.08  3.000
 QWE  H31   C31   C21   110.22  3.000
 QWE  C41   C31   C21   110.46  3.000
 QWE  H42   C41   H41   106.70  3.000
 QWE  H42   C41   C51   109.88  3.000
 QWE  H41   C41   C51   109.03  3.000
 QWE  H42   C41   C31   110.09  3.000
 QWE  H41   C41   C31   108.70  3.000
 QWE  C51   C41   C31   112.27  3.000
 QWE  H52   C51   H51   106.70  3.000
 QWE  H52   C51   C61   108.70  3.000
 QWE  H51   C51   C61   109.63  3.000
 QWE  H52   C51   C41   109.76  3.000
 QWE  H51   C51   C41   110.48  3.000
 QWE  C61   C51   C41   111.44  3.000
 QWE  H62   C61   H61   105.93  3.000
 QWE  H62   C61   C51   110.77  3.000
 QWE  H61   C61   C51   111.36  3.000
 QWE  H62   C61   N11   107.56  3.000
 QWE  H61   C61   N11   111.48  3.000
 QWE  C51   C61   N11   109.62  3.000
 QWE  H1'2  C1'   H1'1  107.27  3.000
 QWE  H1'2  C1'   C2'   109.99  3.000
 QWE  H1'1  C1'   C2'   108.96  3.000
 QWE  H1'2  C1'   C21   110.88  3.000
 QWE  H1'1  C1'   C21   109.66  3.000
 QWE  C2'   C1'   C21   110.02  3.000
 QWE  H2'2  C2'   H2'1  104.69  3.000
 QWE  H2'2  C2'   C2'1  107.54  3.000
 QWE  H2'1  C2'   C2'1  107.79  3.000
 QWE  C2'1  C2'   C1'   113.40  3.000
 QWE  H2'2  C2'   C1'   111.00  3.000
 QWE  H2'1  C2'   C1'   111.96  3.000
 QWE  C22   S1    C52    88.97  3.000
 QWE  H5    C52   C42   127.93  3.000
 QWE  H5    C52   S1    121.90  3.000
 QWE  C42   C52   S1    110.17  3.000
 QWE  N3    C22   C2'1  125.89  3.000
 QWE  N3    C22   S1    114.75  3.000
 QWE  C2'1  C22   S1    119.37  3.000
 QWE  C22   C2'1  O2    118.79  3.000
 QWE  C22   C2'1  C2'   116.99  3.000
 QWE  O2    C2'1  C2'   124.22  3.000
 QWE  H43   C42   N3    120.12  3.000
 QWE  H43   C42   C52   124.76  3.000
 QWE  N3    C42   C52   115.12  3.000
 QWE  C42   N3    C22   110.99  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
 QWE  CONST_01  C4    C3    C2    C1       0.00   0.0  0
 QWE  CONST_02  C4    C4A   C8A   C1       0.00   0.0  0
 QWE  CONST_03  C5    C4A   C8A   C1     180.00   0.0  0
 QWE  CONST_04  C7    C8    C8A   C1     180.00   0.0  0
 QWE  CONST_05  C4A   C8A   C1    C2       0.00   0.0  0
 QWE  CONST_06  C8    C8A   C1    C2     180.00   0.0  0
 QWE  CONST_07  C4A   C4    C3    C2       0.00   0.0  0
 QWE  CONST_08  C8A   C1    C2    C3       0.00   0.0  0
 QWE  CONST_09  C5    C4A   C4    C3     180.00   0.0  0
 QWE  CONST_10  C8A   C4A   C4    C3       0.00   0.0  0
 QWE  CONST_11  C6    C5    C4A   C4     180.00   0.0  0
 QWE  CONST_12  C8    C8A   C4A   C4     180.00   0.0  0
 QWE  CONST_13  C7    C6    C5    C4A      0.00   0.0  0
 QWE  CONST_14  C7    C8    C8A   C4A      0.00   0.0  0
 QWE  CONST_15  C8    C8A   C4A   C5       0.00   0.0  0
 QWE  CONST_16  C8    C7    C6    C5       0.00   0.0  0
 QWE  CONST_17  C8A   C4A   C5    C6       0.00   0.0  0
 QWE  CONST_18  C8A   C8    C7    C6       0.00   0.0  0
 QWE  CONST_19  N3    C42   C52   S1       0.00   0.0  0
 QWE  CONST_20  C42   N3    C22   S1       0.00   0.0  0
 QWE  CONST_21  N3    C22   S1    C52      0.00   0.0  0
 QWE  CONST_22  C22   N3    C42   C52      0.00   0.0  0
 QWE  CONST_23  C42   C52   S1    C22      0.00   0.0  0
 QWE  CONST_24  S     C1    C2    C3     180.00   0.0  0
 QWE  CONST_25  N     C5    C4A   C4       0.00   0.0  0
 QWE  CONST_26  S     C1    C8A   C4A    180.00   0.0  0
 QWE  CONST_27  N     C5    C6    C7     180.00   0.0  0
 QWE  CONST_28  S     C1    C8A   C8       0.00   0.0  0
 QWE  CONST_29  N     C5    C4A   C8A    180.00   0.0  0
 QWE  CONST_30  C2'1  C22   S1    C52    180.00   0.0  0
 QWE  CONST_31  C42   N3    C22   C2'1   180.00   0.0  0
 QWE  CONST_32  H3    C3    C2    C1     180.00   0.0  0
 QWE  CONST_33  H8    C8    C8A   C1       0.00   0.0  0
 QWE  CONST_34  H4    C4    C3    C2     180.00   0.0  0
 QWE  CONST_35  H2    C2    C3    C4     180.00   0.0  0
 QWE  CONST_36  H6    C6    C5    C4A    180.00   0.0  0
 QWE  CONST_37  H7    C7    C6    C5     180.00   0.0  0
 QWE  CONST_38  H43   C42   C52   S1     180.00   0.0  0
 QWE  CONST_39  H5    C52   S1    C22    180.00   0.0  0
 QWE  CONST_40  C21   N11   C     CA     180.00   0.0  0
 QWE  CONST_42  C21   N11   C     O        0.00   0.0  0
 QWE  CONST_48  NH1   CZ    NE    CD       0.00   0.0  0
 QWE  CONST_49  NH2   CZ    NE    CD     180.00   0.0  0
 QWE  CONST_50  HH11  NH1   CZ    NE       0.00   0.0  0
 QWE  CONST_51  HH12  NH1   CZ    NE     180.00   0.0  0
 QWE  CONST_52  HH21  NH2   CZ    NE       0.00   0.0  0
 QWE  CONST_53  HH22  NH2   CZ    NE     180.00   0.0  0
 QWE  CONST_54  HE    NE    CZ    NH1    180.00   0.0  0
 QWE  Var_01    C41   C51   C61   N11    -54.21  30.0  1
 QWE  Var_02    C51   C61   N11   C21     64.97  30.0  1
 QWE  Var_03    C51   C41   C31   C21    -50.72  30.0  1
 QWE  Var_04    C61   C51   C41   C31     47.99  30.0  1
 QWE  Var_05    O1S   S     C1    C2      -1.36  30.0  2
 QWE  Var_06    S1    C22   C2'1  C2'    178.62  30.0  2
 QWE  Var_07    CA    N1    S     C1      50.32  30.0  3
 QWE  Var_08    C2'1  C2'   C1'   C21    179.94  30.0  3
 QWE  Var_09    C22   C2'1  C2'   C1'    177.64  30.0  3
 QWE  Var_10    HM11  CM1   N     C5      73.89  30.0  3
 QWE  Var_11    HM21  CM2   N     C5      46.40  30.0  3
 QWE  Var_12    CD    CG    CB    CA    -179.49  30.0  3
 QWE  Var_13    NE    CD    CG    CB    -178.92  30.0  3
 QWE  Var_14    CZ    NE    CD    CG    -177.02  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
 QWE  chir_01  CA   N1   CB   C    negativ
 QWE  chir_02  C21  N11  C31  C1'  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
 QWE  plan-1  S1    0.020
 QWE  plan-1  C52   0.020
 QWE  plan-1  C22   0.020
 QWE  plan-1  C2'1  0.020
 QWE  plan-1  C42   0.020
 QWE  plan-1  N3    0.020
 QWE  plan-1  H43   0.020
 QWE  plan-1  H5    0.020
 QWE  plan-2  C1    0.020
 QWE  plan-2  C2    0.020
 QWE  plan-2  C3    0.020
 QWE  plan-2  C4    0.020
 QWE  plan-2  C4A   0.020
 QWE  plan-2  C5    0.020
 QWE  plan-2  C6    0.020
 QWE  plan-2  C7    0.020
 QWE  plan-2  C8    0.020
 QWE  plan-2  C8A   0.020
 QWE  plan-2  N     0.020
 QWE  plan-2  S     0.020
 QWE  plan-2  H2    0.020
 QWE  plan-2  H3    0.020
 QWE  plan-2  H4    0.020
 QWE  plan-2  H6    0.020
 QWE  plan-2  H7    0.020
 QWE  plan-2  H8    0.020
 QWE  plan-3  C5    0.020
 QWE  plan-3  N     0.020
 QWE  plan-3  CM1   0.020
 QWE  plan-3  CM2   0.020
 QWE  plan-4  CA    0.020
 QWE  plan-4  C     0.020
 QWE  plan-4  O     0.020
 QWE  plan-4  N11   0.020
 QWE  plan-4  C21   0.020
 QWE  plan-4  C61   0.020
 QWE  plan-5  C2'   0.020
 QWE  plan-5  O2    0.020
 QWE  plan-5  C22   0.020
 QWE  plan-5  C2'1  0.020
 QWE  plan-6  CD    0.020
 QWE  plan-6  NE    0.020
 QWE  plan-6  CZ    0.020
 QWE  plan-6  NH1   0.020
 QWE  plan-6  NH2   0.020
 QWE  plan-6  HE    0.020
 QWE  plan-6  HH11  0.020
 QWE  plan-6  HH12  0.020
 QWE  plan-6  HH21  0.020
 QWE  plan-6  HH22  0.020

