# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 05:52:10 2022
#   Inital geometry file: a 215 line input string
#   Ligand name: N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morpholin-4-ylsulfonyl)-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCS[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CC(C)C
#
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
 0QF  0QF  N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morpholin-4-ylsulfonyl)-L-phenylalaninamide  peptide  96  44  .  2019-03-22  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0QF
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
 0QF  O1    O  O2    0  -0.477   2.4054  25.7284  22.9047
 0QF  C2    C  CH2   0  -0.219   2.0165  24.4775  22.3953
 0QF  C3    C  CH2   0  -0.291   1.7883  24.5780  20.8848
 0QF  N4    N  N     0  -0.568   2.8152  25.4441  20.2867
 0QF  C5    C  CH2   0  -0.409   4.0253  25.5484  21.0967
 0QF  C6    C  CH2   0  -0.151   3.7140  26.0766  22.4993
 0QF  S     S  S     0   1.522   2.3334  26.7905  19.4743
 0QF  O1S   O  OS    0  -0.655   2.2907  27.9915  20.2968
 0QF  O2S   O  OS    0  -0.647   1.1199  26.4281  18.7588
 0QF  N     N  NC1   0  -0.740   3.6264  26.9715  18.4779
 0QF  CA    C  CH1   0  -0.219   4.1167  28.2779  18.0910
 0QF  C     C  C     0   0.574   3.3452  28.8304  16.8939
 0QF  O     O  O     0  -0.464   3.1074  28.1359  15.9224
 0QF  CB    C  CH2   0  -0.542   5.6049  28.1658  17.7377
 0QF  CG    C  CR6   0   0.136   6.4066  27.6419  18.8955
 0QF  CD1   C  CR16  0  -0.300   6.5398  28.3914  20.0635
 0QF  CD2   C  CR16  0  -0.311   6.9960  26.3829  18.8418
 0QF  CE1   C  CR16  0  -0.243   7.2412  27.8924  21.1515
 0QF  CE2   C  CR16  0  -0.241   7.7019  25.8802  19.9279
 0QF  CZ    C  CR16  0  -0.266   7.8237  26.6320  21.0877
 0QF  N1    N  NH1   0  -0.615   2.9918  30.1277  17.0008
 0QF  CA1   C  CH1   0  -0.379   2.1951  30.8190  16.0256
 0QF  C1    C  C     0   0.600   2.8468  32.1600  15.6656
 0QF  O2    O  O     0  -0.472   2.3511  33.2144  16.0260
 0QF  S1    S  S2    0   0.026   0.5186  31.1786  16.6290
 0QF  C11   C  CH2   0  -0.551  -0.0900  29.4796  16.8511
 0QF  C21   C  CH3   0  -0.660  -1.5359  29.5251  17.3158
 0QF  C12   C  CH1   0  -0.131   4.8881  33.1404  14.6818
 0QF  N2    N  NH1   0  -0.618   3.9836  32.0410  14.9711
 0QF  C22   C  CH1   0   0.064   4.8609  33.4871  13.1881
 0QF  O21   O  OH1   0  -0.671   5.1115  32.2973  12.4754
 0QF  C31   C  CH1   0   0.015   3.5386  34.1457  12.7711
 0QF  O3    O  OH1   0  -0.674   3.5368  35.4194  13.3907
 0QF  C4    C  CH2   0  -0.442   3.4023  34.2570  11.2542
 0QF  C51   C  CH1   0  -0.245   2.1789  35.0395  10.7689
 0QF  C61   C  CH3   0  -0.660   0.8673  34.4408  11.2702
 0QF  C7    C  CH3   0  -0.646   2.1807  35.1028   9.2444
 0QF  C7'   C  CH2   0  -0.414   6.3089  32.8169  15.1543
 0QF  C1'   C  CH1   0  -0.240   6.4271  32.2631  16.5730
 0QF  C2'   C  CH2   0  -0.428   5.7968  33.1515  17.6443
 0QF  C6'   C  CH2   0  -0.409   7.8951  32.0071  16.9168
 0QF  C3'   C  CH2   0  -0.439   5.9254  32.5152  19.0256
 0QF  C5'   C  CH2   0  -0.443   8.0630  31.3960  18.3045
 0QF  C4'   C  CH2   0  -0.428   7.3816  32.2356  19.3792
 0QF  H21   H  HCH2  0   0.220   2.7583  23.7029  22.6269
 0QF  H22   H  HCH2  0   0.259   1.0865  24.1874  22.8850
 0QF  H31   H  HCH2  0   0.252   1.8353  23.5860  20.4298
 0QF  H32   H  HCH2  0   0.260   0.7958  24.9776  20.6871
 0QF  H51   H  HCH2  0   0.275   4.4582  24.5474  21.1397
 0QF  H52   H  HCH2  0   0.306   4.7632  26.1769  20.6012
 0QF  H61   H  HCH2  0   0.230   3.7738  27.1649  22.5253
 0QF  H62   H  HCH2  0   0.214   4.4627  25.6834  23.1991
 0QF  H     H  HNC1  0   0.417   3.6972  26.2487  17.7691
 0QF  HA    H  HCH1  0   0.300   4.0155  28.9424  18.9489
 0QF  HB2   H  HCH2  0   0.270   5.7241  27.5133  16.8699
 0QF  HB3   H  HCH2  0   0.288   5.9578  29.1565  17.4404
 0QF  HD1   H  HCR6  0   0.263   6.0877  29.3752  20.1268
 0QF  HD2   H  HCR6  0   0.250   6.8996  25.7852  17.9430
 0QF  HE1   H  HCR6  0   0.255   7.3329  28.4884  22.0506
 0QF  HE2   H  HCR6  0   0.254   8.1530  24.8979  19.8680
 0QF  HZ    H  HCR6  0   0.254   8.3702  26.2412  21.9363
 0QF  H1    H  HNH1  0   0.418   3.1715  30.6082  17.8712
 0QF  HA1   H  HCH1  0   0.320   2.1347  30.1864  15.1378
 0QF  H11   H  HCH2  0   0.263  -0.0082  28.9367  15.9084
 0QF  H12   H  HCH2  0   0.260   0.5241  28.9683  17.5924
 0QF  H211  H  HCH3  0   0.247  -1.9062  28.5107  17.4634
 0QF  H221  H  HCH3  0   0.234  -1.6357  30.0562  18.2625
 0QF  H23   H  HCH3  0   0.235  -2.1790  30.0115  16.5826
 0QF  H13   H  HCH1  0   0.267   4.5225  34.0075  15.2304
 0QF  HN1   H  HNH1  0   0.404   4.2879  31.1147  14.7103
 0QF  H2    H  HCH1  0   0.212   5.6575  34.2256  13.0096
 0QF  HO2   H  HOH1  0   0.458   5.4295  32.5194  11.5958
 0QF  H3    H  HCH1  0   0.214   2.7098  33.5310  13.1466
 0QF  HO3   H  HOH1  0   0.453   2.6273  35.7101  13.4986
 0QF  H41   H  HCH2  0   0.221   4.3043  34.7264  10.8420
 0QF  H42   H  HCH2  0   0.216   3.3472  33.2494  10.8295
 0QF  H5    H  HCH1  0   0.215   2.2524  36.0670  11.1413
 0QF  H611  H  HCH3  0   0.228   0.0132  34.9810  10.8584
 0QF  H621  H  HCH3  0   0.214   0.7745  33.3950  10.9660
 0QF  H63   H  HCH3  0   0.226   0.7742  34.4761  12.3571
 0QF  H71   H  HCH3  0   0.224   1.3487  35.7027   8.8719
 0QF  H72   H  HCH3  0   0.223   3.1044  35.5418   8.8636
 0QF  H73   H  HCH3  0   0.212   2.0855  34.1028   8.8142
 0QF  H7'1  H  HCH2  0   0.230   6.7678  32.1006  14.4662
 0QF  H7'2  H  HCH2  0   0.226   6.8978  33.7366  15.0735
 0QF  H1'   H  HCH1  0   0.215   5.9097  31.2947  16.6047
 0QF  H2'1  H  HCH2  0   0.206   6.2933  34.1294  17.6397
 0QF  H2'2  H  HCH2  0   0.233   4.7425  33.3407  17.4321
 0QF  H6'1  H  HCH2  0   0.220   8.3447  31.3514  16.1650
 0QF  H6'2  H  HCH2  0   0.205   8.4440  32.9555  16.8666
 0QF  H3'1  H  HCH2  0   0.224   5.4698  33.1594  19.7817
 0QF  H3'2  H  HCH2  0   0.215   5.3550  31.5778  19.0356
 0QF  H5'1  H  HCH2  0   0.218   7.6338  30.3894  18.3082
 0QF  H5'2  H  HCH2  0   0.224   9.1244  31.2748  18.5356
 0QF  H4'1  H  HCH2  0   0.209   7.9111  33.1888  19.4848
 0QF  H4'2  H  HCH2  0   0.222   7.4483  31.7340  20.3481

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
 0QF  O1   C2    single    1.406  0.020  1.406
 0QF  O1   C6    single    1.413  0.020  1.413
 0QF  C2   C3    single    1.531  0.020  1.531
 0QF  C2   H21   single    0.970  0.020  1.090
 0QF  C2   H22   single    0.970  0.020  1.090
 0QF  C3   N4    single    1.470  0.020  1.470
 0QF  C3   H31   single    0.970  0.020  1.090
 0QF  C3   H32   single    0.970  0.020  1.090
 0QF  N4   C5    single    1.460  0.020  1.460
 0QF  N4   S     single    1.645  0.020  1.645
 0QF  C5   C6    single    1.531  0.020  1.531
 0QF  C5   H51   single    0.970  0.020  1.090
 0QF  C5   H52   single    0.970  0.020  1.090
 0QF  C6   H61   single    0.970  0.020  1.090
 0QF  C6   H62   single    0.970  0.020  1.090
 0QF  S    O1S   double    1.456  0.020  1.456
 0QF  S    O2S   double    1.455  0.020  1.455
 0QF  N    CA    single    1.458  0.019  1.458
 0QF  N    H     single    0.860  0.020  0.860
 0QF  CA   C     single    1.525  0.021  1.525
 0QF  CA   CB    single    1.521  0.033  1.521
 0QF  CA   HA    single    0.970  0.020  0.970
 0QF  C    O     double    1.231  0.020  1.231
 0QF  CB   CG    single    1.503  0.020  1.503
 0QF  CB   HB2   single    0.970  0.020  1.090
 0QF  CB   HB3   single    0.970  0.020  1.090
 0QF  CG   CD1   aromatic  1.394  0.020  1.394
 0QF  CG   CD2   aromatic  1.391  0.020  1.391
 0QF  CD1  CE1   aromatic  1.387  0.020  1.387
 0QF  CD1  HD1   single    0.930  0.020  1.080
 0QF  CD2  CE2   aromatic  1.389  0.020  1.389
 0QF  CD2  HD2   single    0.930  0.020  1.080
 0QF  CE1  CZ    aromatic  1.390  0.020  1.390
 0QF  CE1  HE1   single    0.930  0.020  1.080
 0QF  CE2  CZ    aromatic  1.388  0.020  1.388
 0QF  CE2  HE2   single    0.930  0.020  1.080
 0QF  CZ   HZ    single    0.930  0.020  1.080
 0QF  N1   CA1   single    1.437  0.020  1.437
 0QF  N1   H1    single    0.860  0.020  1.020
 0QF  CA1  C1    single    1.534  0.020  1.534
 0QF  CA1  S1    single    1.818  0.020  1.818
 0QF  CA1  HA1   single    0.970  0.020  1.090
 0QF  C1   O2    double    1.220  0.020  1.220
 0QF  S1   C11   single    1.818  0.020  1.818
 0QF  C11  C21   single    1.519  0.020  1.519
 0QF  C11  H11   single    0.970  0.020  1.090
 0QF  C11  H12   single    0.970  0.020  1.090
 0QF  C21  H211  single    0.970  0.020  1.090
 0QF  C21  H221  single    0.970  0.020  1.090
 0QF  C21  H23   single    0.970  0.020  1.090
 0QF  C12  N2    single    1.453  0.020  1.453
 0QF  C12  C22   single    1.534  0.020  1.534
 0QF  C12  C7'   single    1.532  0.020  1.532
 0QF  C12  H13   single    0.970  0.020  1.090
 0QF  N2   HN1   single    0.860  0.020  1.020
 0QF  C22  O21   single    1.409  0.020  1.409
 0QF  C22  C31   single    1.535  0.020  1.535
 0QF  C22  H2    single    0.970  0.020  1.090
 0QF  O21  HO2   single    0.850  0.020  0.980
 0QF  C31  O3    single    1.416  0.020  1.416
 0QF  C31  C4    single    1.527  0.020  1.527
 0QF  C31  H3    single    0.970  0.020  1.090
 0QF  O3   HO3   single    0.850  0.020  0.980
 0QF  C4   C51   single    1.531  0.020  1.531
 0QF  C4   H41   single    0.970  0.020  1.090
 0QF  C4   H42   single    0.970  0.020  1.090
 0QF  C51  C61   single    1.526  0.020  1.526
 0QF  C51  C7    single    1.526  0.020  1.526
 0QF  C51  H5    single    0.970  0.020  1.090
 0QF  C61  H611  single    0.970  0.020  1.090
 0QF  C61  H621  single    0.970  0.020  1.090
 0QF  C61  H63   single    0.970  0.020  1.090
 0QF  C7   H71   single    0.970  0.020  1.090
 0QF  C7   H72   single    0.970  0.020  1.090
 0QF  C7   H73   single    0.970  0.020  1.090
 0QF  C7'  C1'   single    1.528  0.020  1.528
 0QF  C7'  H7'1  single    0.970  0.020  1.090
 0QF  C7'  H7'2  single    0.970  0.020  1.090
 0QF  C1'  C2'   single    1.528  0.020  1.528
 0QF  C1'  C6'   single    1.529  0.020  1.529
 0QF  C1'  H1'   single    0.970  0.020  1.090
 0QF  C2'  C3'   single    1.526  0.020  1.526
 0QF  C2'  H2'1  single    0.970  0.020  1.090
 0QF  C2'  H2'2  single    0.970  0.020  1.090
 0QF  C6'  C5'   single    1.525  0.020  1.525
 0QF  C6'  H6'1  single    0.970  0.020  1.090
 0QF  C6'  H6'2  single    0.970  0.020  1.090
 0QF  C3'  C4'   single    1.524  0.020  1.524
 0QF  C3'  H3'1  single    0.970  0.020  1.090
 0QF  C3'  H3'2  single    0.970  0.020  1.090
 0QF  C5'  C4'   single    1.525  0.020  1.525
 0QF  C5'  H5'1  single    0.970  0.020  1.090
 0QF  C5'  H5'2  single    0.970  0.020  1.090
 0QF  C4'  H4'1  single    0.970  0.020  1.090
 0QF  C4'  H4'2  single    0.970  0.020  1.090
 0QF  S    N     single    1.642  0.020  1.642
 0QF  C    N1    single    1.349  0.020  1.349
 0QF  C1   N2    single    1.337  0.020  1.337

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
 0QF  C6    O1   C2    111.80  3.000
 0QF  H22   C2   H21   107.10  3.000
 0QF  H22   C2   C3    109.48  3.000
 0QF  H21   C2   C3    110.82  3.000
 0QF  H22   C2   O1    108.05  3.000
 0QF  H21   C2   O1    111.39  3.000
 0QF  C3    C2   O1    109.90  3.000
 0QF  H32   C3   H31   107.28  3.000
 0QF  H32   C3   N4    110.29  3.000
 0QF  H31   C3   N4    109.60  3.000
 0QF  H32   C3   C2    109.84  3.000
 0QF  H31   C3   C2    110.18  3.000
 0QF  N4    C3   C2    109.63  3.000
 0QF  S     N4   C5    117.28  3.000
 0QF  S     N4   C3    118.58  3.000
 0QF  C5    N4   C3    113.29  3.000
 0QF  H52   C5   H51   106.18  3.000
 0QF  H52   C5   C6    110.84  3.000
 0QF  H51   C5   C6    111.16  3.000
 0QF  H52   C5   N4    110.53  3.000
 0QF  H51   C5   N4    106.56  3.000
 0QF  C6    C5   N4    111.37  3.000
 0QF  H62   C6   H61   107.76  3.000
 0QF  H62   C6   C5    108.77  3.000
 0QF  H61   C6   C5    110.79  3.000
 0QF  H62   C6   O1    111.13  3.000
 0QF  H61   C6   O1    106.85  3.000
 0QF  C5    C6   O1    111.48  3.000
 0QF  N     S    O2S   112.70  3.000
 0QF  N     S    O1S   105.95  3.000
 0QF  O2S   S    O1S   117.31  3.000
 0QF  N     S    N4     99.16  3.000
 0QF  O2S   S    N4    106.46  3.000
 0QF  O1S   S    N4    113.87  3.000
 0QF  H     N    CA    114.00  3.000
 0QF  H     N    S     113.59  3.000
 0QF  CA    N    S     121.88  3.000
 0QF  HA    CA   CB    109.00  3.000
 0QF  HA    CA   C     110.00  3.000
 0QF  CB    CA   C     110.50  1.500
 0QF  HA    CA   N     110.00  3.000
 0QF  CB    CA   N     110.40  1.500
 0QF  C     CA   N     111.00  2.800
 0QF  N1    C    O     124.10  3.000
 0QF  N1    C    CA    114.71  3.000
 0QF  O     C    CA    120.80  1.700
 0QF  HB3   CB   HB2   106.86  3.000
 0QF  HB3   CB   CG    110.69  3.000
 0QF  HB2   CB   CG    110.23  3.000
 0QF  HB3   CB   CA    108.04  3.000
 0QF  HB2   CB   CA    109.43  3.000
 0QF  CG    CB   CA    111.45  3.000
 0QF  CD2   CG   CD1   118.58  3.000
 0QF  CD2   CG   CB    120.79  3.000
 0QF  CD1   CG   CB    120.60  3.000
 0QF  HD1   CD1  CE1   119.42  3.000
 0QF  HD1   CD1  CG    119.78  3.000
 0QF  CE1   CD1  CG    120.80  3.000
 0QF  HD2   CD2  CE2   119.60  3.000
 0QF  HD2   CD2  CG    119.57  3.000
 0QF  CE2   CD2  CG    120.84  3.000
 0QF  HE1   CE1  CZ    120.12  3.000
 0QF  HE1   CE1  CD1   119.75  3.000
 0QF  CZ    CE1  CD1   120.13  3.000
 0QF  HE2   CE2  CZ    120.09  3.000
 0QF  HE2   CE2  CD2   119.79  3.000
 0QF  CZ    CE2  CD2   120.12  3.000
 0QF  HZ    CZ   CE2   120.26  3.000
 0QF  HZ    CZ   CE1   120.20  3.000
 0QF  CE2   CZ   CE1   119.54  3.000
 0QF  H1    N1   CA1   117.03  3.000
 0QF  H1    N1   C     118.63  3.000
 0QF  CA1   N1   C     123.67  3.000
 0QF  HA1   CA1  S1    109.48  3.000
 0QF  HA1   CA1  C1    109.83  3.000
 0QF  S1    CA1  C1    107.27  3.000
 0QF  HA1   CA1  N1    107.69  3.000
 0QF  S1    CA1  N1    112.42  3.000
 0QF  C1    CA1  N1    110.15  3.000
 0QF  N2    C1   O2    125.16  3.000
 0QF  N2    C1   CA1   113.91  3.000
 0QF  O2    C1   CA1   120.92  3.000
 0QF  C11   S1   CA1    99.47  3.000
 0QF  H12   C11  H11   108.18  3.000
 0QF  H12   C11  C21   110.01  3.000
 0QF  H11   C11  C21   110.52  3.000
 0QF  H12   C11  S1    109.44  3.000
 0QF  H11   C11  S1    109.53  3.000
 0QF  C21   C11  S1    109.14  3.000
 0QF  H23   C21  H221  108.23  3.000
 0QF  H23   C21  H211  107.82  3.000
 0QF  H221  C21  H211  107.74  3.000
 0QF  H23   C21  C11   111.66  3.000
 0QF  H221  C21  C11   111.55  3.000
 0QF  H211  C21  C11   109.68  3.000
 0QF  H13   C12  C7'   108.91  3.000
 0QF  H13   C12  C22   107.73  3.000
 0QF  C7'   C12  C22   111.38  3.000
 0QF  H13   C12  N2    107.05  3.000
 0QF  C7'   C12  N2    110.87  3.000
 0QF  C22   C12  N2    110.73  3.000
 0QF  HN1   N2   C12   117.09  3.000
 0QF  HN1   N2   C1    118.17  3.000
 0QF  C12   N2   C1    124.42  3.000
 0QF  H2    C22  C31   106.95  3.000
 0QF  H2    C22  O21   110.84  3.000
 0QF  C31   C22  O21   112.21  3.000
 0QF  H2    C22  C12   107.26  3.000
 0QF  C31   C22  C12   112.14  3.000
 0QF  O21   C22  C12   107.36  3.000
 0QF  HO2   O21  C22   109.06  3.000
 0QF  H3    C31  C4    108.25  3.000
 0QF  H3    C31  O3    110.66  3.000
 0QF  C4    C31  O3    111.65  3.000
 0QF  H3    C31  C22   108.49  3.000
 0QF  C4    C31  C22   112.21  3.000
 0QF  O3    C31  C22   105.55  3.000
 0QF  HO3   O3   C31   108.81  3.000
 0QF  H42   C4   H41   106.83  3.000
 0QF  H42   C4   C51   107.89  3.000
 0QF  H41   C4   C51   108.61  3.000
 0QF  H42   C4   C31   108.83  3.000
 0QF  H41   C4   C31   109.33  3.000
 0QF  C51   C4   C31   115.05  3.000
 0QF  H5    C51  C7    107.50  3.000
 0QF  H5    C51  C61   108.30  3.000
 0QF  C7    C51  C61   110.21  3.000
 0QF  H5    C51  C4    108.54  3.000
 0QF  C7    C51  C4    109.69  3.000
 0QF  C61   C51  C4    112.46  3.000
 0QF  H63   C61  H621  107.51  3.000
 0QF  H63   C61  H611  107.05  3.000
 0QF  H621  C61  H611  107.59  3.000
 0QF  H63   C61  C51   112.81  3.000
 0QF  H621  C61  C51   110.90  3.000
 0QF  H611  C61  C51   110.75  3.000
 0QF  H73   C7   H72   107.72  3.000
 0QF  H73   C7   H71   107.60  3.000
 0QF  H72   C7   H71   107.75  3.000
 0QF  H73   C7   C51   110.81  3.000
 0QF  H72   C7   C51   111.49  3.000
 0QF  H71   C7   C51   111.28  3.000
 0QF  H7'2  C7'  H7'1  106.14  3.000
 0QF  H7'2  C7'  C1'   109.35  3.000
 0QF  H7'1  C7'  C1'   108.32  3.000
 0QF  H7'2  C7'  C12   107.38  3.000
 0QF  H7'1  C7'  C12   109.47  3.000
 0QF  C1'   C7'  C12   115.77  3.000
 0QF  H1'   C1'  C6'   107.34  3.000
 0QF  H1'   C1'  C2'   107.34  3.000
 0QF  C6'   C1'  C2'   109.62  3.000
 0QF  H1'   C1'  C7'   108.06  3.000
 0QF  C6'   C1'  C7'   110.11  3.000
 0QF  C2'   C1'  C7'   114.11  3.000
 0QF  H2'2  C2'  H2'1  106.36  3.000
 0QF  H2'2  C2'  C3'   109.24  3.000
 0QF  H2'1  C2'  C3'   109.72  3.000
 0QF  H2'2  C2'  C1'   111.28  3.000
 0QF  H2'1  C2'  C1'   109.19  3.000
 0QF  C3'   C2'  C1'   110.94  3.000
 0QF  H6'2  C6'  H6'1  106.33  3.000
 0QF  H6'2  C6'  C5'   109.44  3.000
 0QF  H6'1  C6'  C5'   109.86  3.000
 0QF  H6'2  C6'  C1'   108.98  3.000
 0QF  H6'1  C6'  C1'   109.89  3.000
 0QF  C5'   C6'  C1'   112.16  3.000
 0QF  H3'2  C3'  H3'1  106.29  3.000
 0QF  H3'2  C3'  C4'   109.74  3.000
 0QF  H3'1  C3'  C4'   110.24  3.000
 0QF  H3'2  C3'  C2'   108.69  3.000
 0QF  H3'1  C3'  C2'   110.20  3.000
 0QF  C4'   C3'  C2'   111.53  3.000
 0QF  H5'2  C5'  H5'1  106.15  3.000
 0QF  H5'2  C5'  C4'   110.24  3.000
 0QF  H5'1  C5'  C4'   109.19  3.000
 0QF  H5'2  C5'  C6'   110.10  3.000
 0QF  H5'1  C5'  C6'   109.17  3.000
 0QF  C4'   C5'  C6'   111.81  3.000
 0QF  H4'2  C4'  H4'1  106.52  3.000
 0QF  H4'2  C4'  C5'   110.18  3.000
 0QF  H4'1  C4'  C5'   109.33  3.000
 0QF  H4'2  C4'  C3'   110.37  3.000
 0QF  H4'1  C4'  C3'   108.93  3.000
 0QF  C5'   C4'  C3'   111.37  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
 0QF  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 0QF  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 0QF  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 0QF  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 0QF  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 0QF  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 0QF  CONST_07  CE1   CD1  CG   CB    180.00   0.0  0
 0QF  CONST_08  CE2   CD2  CG   CB    180.00   0.0  0
 0QF  CONST_09  HE1   CE1  CD1  CG    180.00   0.0  0
 0QF  CONST_10  HE2   CE2  CD2  CG    180.00   0.0  0
 0QF  CONST_11  HD2   CD2  CG   CD1   180.00   0.0  0
 0QF  CONST_12  HZ    CZ   CE1  CD1   180.00   0.0  0
 0QF  CONST_13  HD1   CD1  CG   CD2   180.00   0.0  0
 0QF  CONST_14  CA1   N1   C    CA    180.00   0.0  0
 0QF  CONST_15  CA1   N1   C    O       0.00   0.0  0
 0QF  CONST_16  C12   N2   C1   CA1   180.00   0.0  0
 0QF  CONST_17  C12   N2   C1   O2      0.00   0.0  0
 0QF  CONST_18  H1    N1   C    CA      0.00   0.0  0
 0QF  CONST_19  HN1   N2   C1   CA1     0.00   0.0  0
 0QF  Var_01    N4    C3   C2   O1     39.41  30.0  1
 0QF  Var_02    N4    C5   C6   O1     28.81  30.0  1
 0QF  Var_03    C5    C6   O1   C2     33.70  30.0  1
 0QF  Var_04    C5    N4   C3   C2     22.55  30.0  1
 0QF  Var_05    C6    C5   N4   C3    -57.82  30.0  1
 0QF  Var_06    C4'   C3'  C2'  C1'    57.30  30.0  1
 0QF  Var_07    C4'   C5'  C6'  C1'   -54.21  30.0  1
 0QF  Var_08    C5'   C4'  C3'  C2'   -54.38  30.0  1
 0QF  Var_09    C3'   C4'  C5'  C6'    52.61  30.0  1
 0QF  Var_10    O1S   S    N4   C3     92.99  30.0  3
 0QF  Var_11    CD1   CG   CB   CA    -66.00  30.0  2
 0QF  Var_12    CA    N    S    N4   -145.06  30.0  3
 0QF  Var_13    C21   C11  S1   CA1  -177.89  30.0  3
 0QF  Var_14    C61   C51  C4   C31   -58.30  30.0  3
 0QF  Var_15    H211  C21  C11  S1   -179.32  30.0  3
 0QF  Var_16    H611  C61  C51  C4   -176.46  30.0  3
 0QF  Var_17    H71   C7   C51  C4   -176.84  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
 0QF  chir_01  CA   N    C    CB   positiv
 0QF  chir_02  CA1  S1   N1   C1   positiv
 0QF  chir_03  C12  N2   C22  C7'  positiv
 0QF  chir_04  C22  O21  C12  C31  positiv
 0QF  chir_05  C31  O3   C22  C4   positiv
 0QF  chir_06  C1'  C7'  C2'  C6'  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
 0QF  plan-1  CB   0.020
 0QF  plan-1  CG   0.020
 0QF  plan-1  CD1  0.020
 0QF  plan-1  CD2  0.020
 0QF  plan-1  CE1  0.020
 0QF  plan-1  CE2  0.020
 0QF  plan-1  CZ   0.020
 0QF  plan-1  HD1  0.020
 0QF  plan-1  HD2  0.020
 0QF  plan-1  HE1  0.020
 0QF  plan-1  HE2  0.020
 0QF  plan-1  HZ   0.020
 0QF  plan-2  CA1  0.020
 0QF  plan-2  C1   0.020
 0QF  plan-2  O2   0.020
 0QF  plan-2  C12  0.020
 0QF  plan-2  N2   0.020
 0QF  plan-2  HN1  0.020
 0QF  plan-3  CA   0.020
 0QF  plan-3  C    0.020
 0QF  plan-3  O    0.020
 0QF  plan-3  N1   0.020
 0QF  plan-3  CA1  0.020
 0QF  plan-3  H1   0.020

