# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 10:55:49 2020
#   Inital geometry file: a 251 line input string
#   Ligand name: N-(tert-butylsulfonyl)-L-phenylalanyl-N-[(2S)-1-cyclohexyl-4,4-difluoro-3,3-dihydroxy-5-{[2-(morpholin-4-yl)ethyl]amino}-5-oxopentan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[S](=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NCCN4CCOCC4
#
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
 0QS  0QS  N-(tert-butylsulfonyl)-L-phenylalanyl-N-[(2S)-1-cyclohexyl-4,4-difluoro-3,3-dihydroxy-5-{[2-(morpholin-4-yl)ethyl]amino}-5-oxopentan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide  peptide  110  54  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0QS
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
 0QS  S     S  S     0   1.405  -6.7988   1.4633   0.6109
 0QS  O1S   O  OS    0  -0.657  -6.5637   1.6316   2.0382
 0QS  O2S   O  OS    0  -0.672  -8.1373   1.1381   0.1363
 0QS  C     C  CT    0  -0.276  -6.2694   2.9992  -0.2285
 0QS  C1    C  CH3   0  -0.658  -6.2531   2.7497  -1.7317
 0QS  C2    C  CH3   0  -0.647  -7.2932   4.0727   0.1350
 0QS  C3    C  CH3   0  -0.660  -4.8864   3.3863   0.2817
 0QS  N3    N  NC1   0  -0.742  -5.8284   0.2549   0.0884
 0QS  CA    C  CH1   0  -0.207  -4.5660  -0.1177   0.6721
 0QS  CB    C  CH2   0  -0.519  -4.6066  -1.5592   1.2154
 0QS  CG    C  CR6   0   0.154  -5.5933  -1.6936   2.3374
 0QS  CD1   C  CR16  0  -0.294  -6.9239  -2.0145   2.0863
 0QS  CD2   C  CR16  0  -0.305  -5.1986  -1.4570   3.6510
 0QS  CE1   C  CR16  0  -0.241  -7.8400  -2.0996   3.1264
 0QS  CE2   C  CR16  0  -0.241  -6.1098  -1.5409   4.6930
 0QS  CZ    C  CR16  0  -0.271  -7.4364  -1.8623   4.4323
 0QS  C4    C  C     0   0.573  -3.4618  -0.0180  -0.3767
 0QS  O     O  O     0  -0.468  -3.6635  -0.3116  -1.5427
 0QS  N     N  NH1   0  -0.623  -2.2720   0.3754   0.1085
 0QS  CA1   C  CH1   0  -0.269  -1.0575   0.3900  -0.6571
 0QS  C5    C  C     0   0.578  -0.0399  -0.5716  -0.0429
 0QS  O1    O  O     0  -0.471  -0.0570  -0.8344   1.1473
 0QS  CB1   C  CH2   0  -0.515  -0.4421   1.7934  -0.6982
 0QS  CG1   C  CR5   0   0.334  -1.3306   2.7699  -1.3827
 0QS  ND1   N  NR15  1  -0.589  -1.3497   4.1051  -1.0620
 0QS  CD21  C  CR15  0  -0.100  -2.2119   2.6260  -2.4077
 0QS  CE11  C  CR15  0   0.232  -2.1889   4.7551  -1.8497
 0QS  NE2   N  NR15  0  -0.545  -2.7228   3.8691  -2.6690
 0QS  N1    N  NH1   0  -0.616   0.8533  -1.0525  -0.9189
 0QS  CA2   C  CH1   0  -0.195   2.0063  -1.8389  -0.5479
 0QS  CB2   C  CH2   0  -0.467   2.2222  -2.9971  -1.5238
 0QS  CG2   C  CH1   0  -0.213   1.0026  -3.9215  -1.6780
 0QS  CD11  C  CH2   0  -0.427   1.4670  -5.3628  -1.9087
 0QS  CD22  C  CH2   0  -0.418   0.0721  -3.4986  -2.8178
 0QS  CE12  C  CH2   0  -0.433   0.3005  -6.3299  -2.0817
 0QS  CE21  C  CH2   0  -0.430  -1.1020  -4.4584  -2.9874
 0QS  CZ1   C  CH2   0  -0.429  -0.6264  -5.8893  -3.2083
 0QS  CH    C  CT    0   0.412   3.2064  -0.8563  -0.4045
 0QS  OH1   O  OH1   0  -0.645   3.4674  -0.1800  -1.5868
 0QS  OH2   O  OH1   0  -0.646   2.8991   0.1661   0.4837
 0QS  CM1   C  CT    0   0.653   4.5154  -1.5321   0.0928
 0QS  F1    F  F     0  -0.330   4.2262  -2.4549   1.0365
 0QS  F2    F  F     0  -0.340   5.1267  -2.1915  -0.9316
 0QS  C6    C  C     0   0.450   5.5054  -0.5230   0.7113
 0QS  O2    O  O     0  -0.466   5.6379  -0.4683   1.9187
 0QS  O11   O  O2    0  -0.486  11.7003   2.7907   2.1456
 0QS  C21   C  CH2   0  -0.186  11.7948   2.4157   0.7892
 0QS  C31   C  CH2   0  -0.304  10.8518   1.2750   0.4577
 0QS  N4    N  NT    0  -0.432   9.4878   1.6526   0.7794
 0QS  C51   C  CH2   0  -0.310   9.4029   2.0212   2.1818
 0QS  C61   C  CH2   0  -0.184  10.3772   3.1453   2.4805
 0QS  C1'   C  CH2   0  -0.268   8.5274   0.6377   0.4009
 0QS  C2'   C  CH2   0  -0.305   7.1298   1.2306   0.2325
 0QS  N2'   N  NH1   0  -0.622   6.1612   0.2329  -0.1695
 0QS  H11   H  HCH3  0   0.258  -7.2326   2.4610  -2.1113
 0QS  H12   H  HCH3  0   0.254  -5.9676   3.6735  -2.2367
 0QS  H13   H  HCH3  0   0.243  -5.5299   1.9845  -2.0145
 0QS  H21   H  HCH3  0   0.250  -7.3576   4.2251   1.2122
 0QS  H22   H  HCH3  0   0.255  -6.9816   5.0173  -0.3129
 0QS  H23   H  HCH3  0   0.253  -8.2853   3.8352  -0.2468
 0QS  H31   H  HCH3  0   0.235  -4.1323   2.6245   0.0808
 0QS  H32   H  HCH3  0   0.255  -4.5728   4.2959  -0.2308
 0QS  H33   H  HCH3  0   0.263  -4.8861   3.5969   1.3494
 0QS  HM2   H  HNC1  0   0.418  -6.0852  -0.1732  -0.7911
 0QS  HA    H  HCH1  0   0.300  -4.3550   0.5586   1.5028
 0QS  HB1   H  HCH2  0   0.269  -4.8582  -2.2371   0.3959
 0QS  HB2   H  HCH2  0   0.268  -3.6054  -1.8331   1.5570
 0QS  HD1   H  HCR6  0   0.242  -7.2473  -2.2113   1.0718
 0QS  HD2   H  HCR6  0   0.244  -4.1652  -1.2064   3.8616
 0QS  HE1   H  HCR6  0   0.252  -8.8708  -2.3533   2.9140
 0QS  HE2   H  HCR6  0   0.252  -5.7839  -1.3595   5.7090
 0QS  HZ    H  HCR6  0   0.252  -8.1493  -1.9307   5.2437
 0QS  H     H  HNH1  0   0.410  -2.1891   0.5701   1.0950
 0QS  HA1   H  HCH1  0   0.307  -1.2952   0.0665  -1.6723
 0QS  HB21  H  HCH2  0   0.296  -0.2395   2.1329   0.3204
 0QS  HB3   H  HCH2  0   0.303   0.5227   1.7568  -1.2106
 0QS  HD11  H  HNR5  0   0.460  -0.8071   4.5438  -0.3301
 0QS  HD21  H  HCR5  0   0.330  -2.5222   1.7543  -2.9555
 0QS  HE11  H  HCR5  0   0.364  -2.4028   5.8090  -1.8209
 0QS  HE21  H  HNR5  0   0.462  -3.3964   4.0890  -3.3882
 0QS  H1    H  HNH1  0   0.408   0.8022  -0.7365  -1.8754
 0QS  HA2   H  HCH1  0   0.288   1.7954  -2.2703   0.4329
 0QS  HB22  H  HCH2  0   0.228   2.5172  -2.6313  -2.5142
 0QS  HB31  H  HCH2  0   0.263   3.0593  -3.5903  -1.1553
 0QS  HG    H  HCH1  0   0.221   0.4276  -3.9027  -0.7414
 0QS  HD12  H  HCH2  0   0.211   2.0996  -5.3904  -2.8042
 0QS  HD13  H  HCH2  0   0.229   2.0980  -5.6826  -1.0752
 0QS  HD23  H  HCH2  0   0.217  -0.3102  -2.4897  -2.6555
 0QS  HD22  H  HCH2  0   0.210   0.6523  -3.4627  -3.7482
 0QS  HE12  H  HCH2  0   0.227   0.6778  -7.3381  -2.2695
 0QS  HE13  H  HCH2  0   0.209  -0.2668  -6.3806  -1.1457
 0QS  HE23  H  HCH2  0   0.209  -1.7301  -4.4183  -2.0907
 0QS  HE22  H  HCH2  0   0.227  -1.7298  -4.1315  -3.8197
 0QS  HZ2   H  HCH2  0   0.208  -0.0928  -5.9498  -4.1634
 0QS  HZ3   H  HCH2  0   0.226  -1.4799  -6.5674  -3.2844
 0QS  HH1   H  HOH1  0   0.468   3.6132  -0.7991  -2.3108
 0QS  HH2   H  HOH1  0   0.465   2.4935  -0.1845   1.2855
 0QS  H221  H  HCH2  0   0.236  12.8274   2.1155   0.6041
 0QS  H311  H  HCH2  0   0.243  10.9256   1.0555  -0.6103
 0QS  H321  H  HCH2  0   0.198  11.1683   0.3669   0.9989
 0QS  H51   H  HCH2  0   0.243   8.3960   2.3671   2.4245
 0QS  H52   H  HCH2  0   0.200   9.6132   1.1611   2.8408
 0QS  H61   H  HCH2  0   0.236  10.3623   3.3812   3.5455
 0QS  H62   H  HCH2  0   0.200  10.0682   4.0459   1.9309
 0QS  H1'1  H  HCH2  0   0.240   8.8359   0.2127  -0.5574
 0QS  H1'2  H  HCH2  0   0.208   8.4947  -0.1962   1.1209
 0QS  H2'1  H  HCH2  0   0.248   6.7837   1.6982   1.1541
 0QS  H2'2  H  HCH2  0   0.261   7.1539   2.0031  -0.5349
 0QS  HN21  H  HNH1  0   0.409   5.9979   0.1129  -1.1558
 0QS  H211  H  HCH2  0   0.199  11.5698   3.2711   0.1360

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
 0QS  S     O1S   double    1.456  0.020  1.456
 0QS  S     O2S   double    1.457  0.020  1.457
 0QS  S     C     single    1.829  0.020  1.829
 0QS  C     C1    single    1.524  0.020  1.524
 0QS  C     C2    single    1.527  0.020  1.527
 0QS  C     C3    single    1.524  0.020  1.524
 0QS  C1    H11   single    0.970  0.020  1.090
 0QS  C1    H12   single    0.970  0.020  1.090
 0QS  C1    H13   single    0.970  0.020  1.090
 0QS  C2    H21   single    0.970  0.020  1.090
 0QS  C2    H22   single    0.970  0.020  1.090
 0QS  C2    H23   single    0.970  0.020  1.090
 0QS  C3    H31   single    0.970  0.020  1.090
 0QS  C3    H32   single    0.970  0.020  1.090
 0QS  C3    H33   single    0.970  0.020  1.090
 0QS  N3    HM2   single    0.860  0.020  1.020
 0QS  CA    CB    single    1.521  0.033  1.521
 0QS  CA    C4    single    1.526  0.020  1.526
 0QS  CA    HA    single    0.970  0.020  0.970
 0QS  CB    CG    single    1.500  0.020  1.500
 0QS  CB    HB1   single    0.970  0.020  1.090
 0QS  CB    HB2   single    0.970  0.020  1.090
 0QS  CG    CD1   aromatic  1.392  0.020  1.392
 0QS  CG    CD2   aromatic  1.392  0.020  1.392
 0QS  CD1   CE1   aromatic  1.389  0.020  1.389
 0QS  CD1   HD1   single    0.930  0.020  1.080
 0QS  CD2   CE2   aromatic  1.387  0.020  1.387
 0QS  CD2   HD2   single    0.930  0.020  1.080
 0QS  CE1   CZ    aromatic  1.387  0.020  1.387
 0QS  CE1   HE1   single    0.930  0.020  1.080
 0QS  CE2   CZ    aromatic  1.390  0.020  1.390
 0QS  CE2   HE2   single    0.930  0.020  1.080
 0QS  CZ    HZ    single    0.930  0.020  1.080
 0QS  C4    O     double    1.219  0.020  1.219
 0QS  N     CA1   single    1.436  0.020  1.436
 0QS  N     H     single    0.860  0.020  0.860
 0QS  CA1   C5    single    1.529  0.020  1.529
 0QS  CA1   CB1   single    1.533  0.020  1.533
 0QS  CA1   HA1   single    0.970  0.020  1.090
 0QS  C5    O1    double    1.219  0.020  1.219
 0QS  CB1   CG1   single    1.487  0.020  1.487
 0QS  CB1   HB21  single    0.970  0.020  1.090
 0QS  CB1   HB3   single    0.970  0.020  1.090
 0QS  CG1   ND1   aromatic  1.373  0.020  1.373
 0QS  CG1   CD21  aromatic  1.359  0.020  1.359
 0QS  ND1   CE11  aromatic  1.322  0.020  1.322
 0QS  ND1   HD11  single    0.860  0.020  1.020
 0QS  CD21  NE2   aromatic  1.369  0.020  1.369
 0QS  CD21  HD21  single    0.930  0.020  1.080
 0QS  CE11  NE2   aromatic  1.320  0.020  1.320
 0QS  CE11  HE11  single    0.930  0.020  1.080
 0QS  NE2   HE21  single    0.860  0.020  1.020
 0QS  N1    CA2   single    1.444  0.020  1.444
 0QS  N1    H1    single    0.860  0.020  1.020
 0QS  CA2   CB2   single    1.530  0.020  1.530
 0QS  CA2   CH    single    1.558  0.020  1.558
 0QS  CA2   HA2   single    0.970  0.020  1.090
 0QS  CB2   CG2   single    1.538  0.020  1.538
 0QS  CB2   HB22  single    0.970  0.020  1.090
 0QS  CB2   HB31  single    0.970  0.020  1.090
 0QS  CG2   CD11  single    1.532  0.020  1.532
 0QS  CG2   CD22  single    1.531  0.020  1.531
 0QS  CG2   HG    single    0.970  0.020  1.090
 0QS  CD11  CE12  single    1.525  0.020  1.525
 0QS  CD11  HD12  single    0.970  0.020  1.090
 0QS  CD11  HD13  single    0.970  0.020  1.090
 0QS  CD22  CE21  single    1.526  0.020  1.526
 0QS  CD22  HD23  single    0.970  0.020  1.090
 0QS  CD22  HD22  single    0.970  0.020  1.090
 0QS  CE12  CZ1   single    1.524  0.020  1.524
 0QS  CE12  HE12  single    0.970  0.020  1.090
 0QS  CE12  HE13  single    0.970  0.020  1.090
 0QS  CE21  CZ1   single    1.524  0.020  1.524
 0QS  CE21  HE23  single    0.970  0.020  1.090
 0QS  CE21  HE22  single    0.970  0.020  1.090
 0QS  CZ1   HZ2   single    0.970  0.020  1.090
 0QS  CZ1   HZ3   single    0.970  0.020  1.090
 0QS  CH    OH1   single    1.387  0.020  1.387
 0QS  CH    OH2   single    1.389  0.020  1.389
 0QS  CH    CM1   single    1.555  0.020  1.555
 0QS  OH1   HH1   single    0.850  0.020  0.980
 0QS  OH2   HH2   single    0.850  0.020  0.980
 0QS  CM1   F1    single    1.351  0.020  1.351
 0QS  CM1   F2    single    1.363  0.020  1.363
 0QS  CM1   C6    single    1.543  0.020  1.543
 0QS  C6    O2    double    1.216  0.020  1.216
 0QS  O11   C21   single    1.410  0.020  1.410
 0QS  O11   C61   single    1.410  0.020  1.410
 0QS  C21   C31   single    1.517  0.020  1.517
 0QS  C21   H211  single    0.970  0.020  1.090
 0QS  C21   H221  single    0.970  0.020  1.090
 0QS  C31   N4    single    1.451  0.020  1.451
 0QS  C31   H311  single    0.970  0.020  1.090
 0QS  C31   H321  single    0.970  0.020  1.090
 0QS  N4    C51   single    1.453  0.020  1.453
 0QS  N4    C1'   single    1.448  0.020  1.448
 0QS  C51   C61   single    1.517  0.020  1.517
 0QS  C51   H51   single    0.970  0.020  1.090
 0QS  C51   H52   single    0.970  0.020  1.090
 0QS  C61   H61   single    0.970  0.020  1.090
 0QS  C61   H62   single    0.970  0.020  1.090
 0QS  C1'   C2'   single    1.528  0.020  1.528
 0QS  C1'   H1'1  single    0.970  0.020  1.090
 0QS  C1'   H1'2  single    0.970  0.020  1.090
 0QS  C2'   N2'   single    1.447  0.020  1.447
 0QS  C2'   H2'1  single    0.970  0.020  1.090
 0QS  C2'   H2'2  single    0.970  0.020  1.090
 0QS  N2'   HN21  single    0.860  0.020  1.020
 0QS  C4    N     single    1.344  0.020  1.344
 0QS  C5    N1    single    1.340  0.020  1.340
 0QS  N3    S     single    1.636  0.020  1.636
 0QS  N3    CA    single    1.440  0.020  1.440
 0QS  C6    N2'   single    1.333  0.020  1.333

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
 0QS  N3    S     C     107.59  3.000
 0QS  N3    S     O2S   106.03  3.000
 0QS  C     S     O2S   107.69  3.000
 0QS  N3    S     O1S   107.62  3.000
 0QS  C     S     O1S   107.83  3.000
 0QS  O2S   S     O1S   119.57  3.000
 0QS  C3    C     C2    110.49  3.000
 0QS  C3    C     C1    111.23  3.000
 0QS  C2    C     C1    110.92  3.000
 0QS  C3    C     S     108.80  3.000
 0QS  C2    C     S     106.68  3.000
 0QS  C1    C     S     108.57  3.000
 0QS  H13   C1    H12   107.50  3.000
 0QS  H13   C1    H11   108.67  3.000
 0QS  H12   C1    H11   107.36  3.000
 0QS  H13   C1    C     112.21  3.000
 0QS  H12   C1    C     108.71  3.000
 0QS  H11   C1    C     112.18  3.000
 0QS  H23   C2    H22   107.77  3.000
 0QS  H23   C2    H21   108.85  3.000
 0QS  H22   C2    H21   107.56  3.000
 0QS  H23   C2    C     111.95  3.000
 0QS  H22   C2    C     108.63  3.000
 0QS  H21   C2    C     111.90  3.000
 0QS  H33   C3    H32   107.43  3.000
 0QS  H33   C3    H31   108.40  3.000
 0QS  H32   C3    H31   107.30  3.000
 0QS  H33   C3    C     112.20  3.000
 0QS  H32   C3    C     108.40  3.000
 0QS  H31   C3    C     112.86  3.000
 0QS  HM2   N3    CA    117.75  3.000
 0QS  CA    N3    S     125.58  3.000
 0QS  HM2   N3    S     116.10  3.000
 0QS  HA    CA    C4    110.03  3.000
 0QS  HA    CA    CB    109.00  3.000
 0QS  C4    CA    CB    108.81  3.000
 0QS  HA    CA    N3    108.52  3.000
 0QS  C4    CA    N3    109.81  3.000
 0QS  CB    CA    N3    111.21  3.000
 0QS  HB2   CB    HB1   106.84  3.000
 0QS  HB2   CB    CG    110.26  3.000
 0QS  HB1   CB    CG    110.72  3.000
 0QS  HB2   CB    CA    108.70  3.000
 0QS  HB1   CB    CA    108.78  3.000
 0QS  CG    CB    CA    111.40  3.000
 0QS  CD2   CG    CD1   118.72  3.000
 0QS  CD2   CG    CB    120.27  3.000
 0QS  CD1   CG    CB    120.97  3.000
 0QS  HD1   CD1   CE1   119.58  3.000
 0QS  HD1   CD1   CG    119.76  3.000
 0QS  CE1   CD1   CG    120.65  3.000
 0QS  HD2   CD2   CE2   119.63  3.000
 0QS  HD2   CD2   CG    119.54  3.000
 0QS  CE2   CD2   CG    120.83  3.000
 0QS  HE1   CE1   CZ    120.12  3.000
 0QS  HE1   CE1   CD1   119.71  3.000
 0QS  CZ    CE1   CD1   120.17  3.000
 0QS  HE2   CE2   CZ    120.15  3.000
 0QS  HE2   CE2   CD2   119.82  3.000
 0QS  CZ    CE2   CD2   120.03  3.000
 0QS  HZ    CZ    CE2   120.19  3.000
 0QS  HZ    CZ    CE1   120.21  3.000
 0QS  CE2   CZ    CE1   119.60  3.000
 0QS  N     C4    O     124.22  3.000
 0QS  N     C4    CA    114.30  3.000
 0QS  O     C4    CA    121.45  3.000
 0QS  H     N     CA1   116.74  3.000
 0QS  H     N     C4    118.83  3.000
 0QS  CA1   N     C4    124.01  3.000
 0QS  HA1   CA1   CB1   109.49  3.000
 0QS  HA1   CA1   C5    109.40  3.000
 0QS  CB1   CA1   C5    108.62  3.000
 0QS  HA1   CA1   N     107.98  3.000
 0QS  CB1   CA1   N     111.30  3.000
 0QS  C5    CA1   N     110.02  3.000
 0QS  N1    C5    O1    124.76  3.000
 0QS  N1    C5    CA1   114.00  3.000
 0QS  O1    C5    CA1   121.23  3.000
 0QS  HB3   CB1   HB21  106.48  3.000
 0QS  HB3   CB1   CG1   109.49  3.000
 0QS  HB21  CB1   CG1   109.62  3.000
 0QS  HB3   CB1   CA1   109.65  3.000
 0QS  HB21  CB1   CA1   109.50  3.000
 0QS  CG1   CB1   CA1   111.94  3.000
 0QS  CD21  CG1   ND1   105.66  3.000
 0QS  CD21  CG1   CB1   131.67  3.000
 0QS  ND1   CG1   CB1   122.63  3.000
 0QS  HD11  ND1   CE11  123.96  3.000
 0QS  HD11  ND1   CG1   125.69  3.000
 0QS  CE11  ND1   CG1   110.35  3.000
 0QS  HD21  CD21  NE2   122.08  3.000
 0QS  HD21  CD21  CG1   131.07  3.000
 0QS  NE2   CD21  CG1   106.84  3.000
 0QS  HE11  CE11  NE2   126.44  3.000
 0QS  HE11  CE11  ND1   126.30  3.000
 0QS  NE2   CE11  ND1   107.26  3.000
 0QS  HE21  NE2   CE11  124.47  3.000
 0QS  HE21  NE2   CD21  125.64  3.000
 0QS  CE11  NE2   CD21  109.89  3.000
 0QS  H1    N1    CA2   117.04  3.000
 0QS  H1    N1    C5    118.27  3.000
 0QS  CA2   N1    C5    124.03  3.000
 0QS  HA2   CA2   CH    108.38  3.000
 0QS  HA2   CA2   CB2   107.52  3.000
 0QS  CH    CA2   CB2   115.31  3.000
 0QS  HA2   CA2   N1    106.96  3.000
 0QS  CH    CA2   N1    107.18  3.000
 0QS  CB2   CA2   N1    111.17  3.000
 0QS  HB31  CB2   HB22  106.28  3.000
 0QS  HB31  CB2   CG2   108.40  3.000
 0QS  HB22  CB2   CG2   108.87  3.000
 0QS  HB31  CB2   CA2   107.74  3.000
 0QS  HB22  CB2   CA2   111.21  3.000
 0QS  CG2   CB2   CA2   114.02  3.000
 0QS  HG    CG2   CD22  108.16  3.000
 0QS  HG    CG2   CD11  107.64  3.000
 0QS  CD22  CG2   CD11  109.39  3.000
 0QS  HG    CG2   CB2   108.61  3.000
 0QS  CD22  CG2   CB2   112.99  3.000
 0QS  CD11  CG2   CB2   109.89  3.000
 0QS  HD13  CD11  HD12  106.39  3.000
 0QS  HD13  CD11  CE12  110.03  3.000
 0QS  HD12  CD11  CE12  109.43  3.000
 0QS  HD13  CD11  CG2   109.59  3.000
 0QS  HD12  CD11  CG2   108.75  3.000
 0QS  CE12  CD11  CG2   112.45  3.000
 0QS  HD22  CD22  HD23  106.33  3.000
 0QS  HD22  CD22  CE21  109.47  3.000
 0QS  HD23  CD22  CE21  109.18  3.000
 0QS  HD22  CD22  CG2   108.60  3.000
 0QS  HD23  CD22  CG2   110.95  3.000
 0QS  CE21  CD22  CG2   112.13  3.000
 0QS  HE13  CE12  HE12  106.44  3.000
 0QS  HE13  CE12  CZ1   109.27  3.000
 0QS  HE12  CE12  CZ1   110.47  3.000
 0QS  HE13  CE12  CD11  109.18  3.000
 0QS  HE12  CE12  CD11  109.91  3.000
 0QS  CZ1   CE12  CD11  111.45  3.000
 0QS  HE22  CE21  HE23  106.44  3.000
 0QS  HE22  CE21  CZ1   110.48  3.000
 0QS  HE23  CE21  CZ1   109.39  3.000
 0QS  HE22  CE21  CD22  109.79  3.000
 0QS  HE23  CE21  CD22  109.10  3.000
 0QS  CZ1   CE21  CD22  111.50  3.000
 0QS  HZ3   CZ1   HZ2   106.58  3.000
 0QS  HZ3   CZ1   CE21  110.43  3.000
 0QS  HZ2   CZ1   CE21  109.28  3.000
 0QS  HZ3   CZ1   CE12  110.31  3.000
 0QS  HZ2   CZ1   CE12  109.40  3.000
 0QS  CE21  CZ1   CE12  110.74  3.000
 0QS  CM1   CH    OH2   107.56  3.000
 0QS  CM1   CH    OH1   109.04  3.000
 0QS  OH2   CH    OH1   103.18  3.000
 0QS  CM1   CH    CA2   113.82  3.000
 0QS  OH2   CH    CA2   110.66  3.000
 0QS  OH1   CH    CA2   111.97  3.000
 0QS  HH1   OH1   CH    110.84  3.000
 0QS  HH2   OH2   CH    110.92  3.000
 0QS  C6    CM1   F2    109.26  3.000
 0QS  C6    CM1   F1    107.70  3.000
 0QS  F2    CM1   F1    106.89  3.000
 0QS  C6    CM1   CH    112.59  3.000
 0QS  F2    CM1   CH    110.33  3.000
 0QS  F1    CM1   CH    109.88  3.000
 0QS  N2'   C6    O2    125.24  3.000
 0QS  N2'   C6    CM1   114.94  3.000
 0QS  O2    C6    CM1   119.82  3.000
 0QS  C61   O11   C21   110.99  3.000
 0QS  H221  C21   H211  107.87  3.000
 0QS  H221  C21   C31   110.15  3.000
 0QS  H211  C21   C31   109.15  3.000
 0QS  H221  C21   O11   107.44  3.000
 0QS  H211  C21   O11   110.53  3.000
 0QS  C31   C21   O11   111.62  3.000
 0QS  H321  C31   H311  107.14  3.000
 0QS  H321  C31   N4    112.01  3.000
 0QS  H311  C31   N4    109.41  3.000
 0QS  H321  C31   C21   109.48  3.000
 0QS  H311  C31   C21   108.83  3.000
 0QS  N4    C31   C21   109.89  3.000
 0QS  C1'   N4    C51   113.06  3.000
 0QS  C1'   N4    C31   112.53  3.000
 0QS  C51   N4    C31   109.57  3.000
 0QS  H52   C51   H51   106.85  3.000
 0QS  H52   C51   C61   109.72  3.000
 0QS  H51   C51   C61   108.28  3.000
 0QS  H52   C51   N4    111.56  3.000
 0QS  H51   C51   N4    110.42  3.000
 0QS  C61   C51   N4    109.91  3.000
 0QS  H62   C61   H61   107.88  3.000
 0QS  H62   C61   C51   109.15  3.000
 0QS  H61   C61   C51   110.09  3.000
 0QS  H62   C61   O11   110.55  3.000
 0QS  H61   C61   O11   107.40  3.000
 0QS  C51   C61   O11   111.69  3.000
 0QS  H1'2  C1'   H1'1  106.68  3.000
 0QS  H1'2  C1'   C2'   109.79  3.000
 0QS  H1'1  C1'   C2'   108.21  3.000
 0QS  H1'2  C1'   N4    112.30  3.000
 0QS  H1'1  C1'   N4    108.34  3.000
 0QS  C2'   C1'   N4    111.33  3.000
 0QS  H2'2  C2'   H2'1  107.37  3.000
 0QS  H2'2  C2'   N2'   107.94  3.000
 0QS  H2'1  C2'   N2'   108.55  3.000
 0QS  H2'2  C2'   C1'   109.44  3.000
 0QS  H2'1  C2'   C1'   111.33  3.000
 0QS  N2'   C2'   C1'   112.04  3.000
 0QS  HN21  N2'   C2'   117.56  3.000
 0QS  HN21  N2'   C6    119.99  3.000
 0QS  C2'   N2'   C6    122.45  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
 0QS  CONST_01  CZ    CE1   CD1   CG       0.00   0.0  0
 0QS  CONST_02  CZ    CE2   CD2   CG       0.00   0.0  0
 0QS  CONST_03  CE2   CD2   CG    CD1      0.00   0.0  0
 0QS  CONST_04  CE2   CZ    CE1   CD1      0.00   0.0  0
 0QS  CONST_05  CE1   CD1   CG    CD2      0.00   0.0  0
 0QS  CONST_06  CE1   CZ    CE2   CD2      0.00   0.0  0
 0QS  CONST_07  NE2   CE11  ND1   CG1      0.00   0.0  0
 0QS  CONST_08  CE11  NE2   CD21  CG1      0.00   0.0  0
 0QS  CONST_09  NE2   CD21  CG1   ND1      0.00   0.0  0
 0QS  CONST_10  CD21  NE2   CE11  ND1      0.00   0.0  0
 0QS  CONST_11  CE11  ND1   CG1   CD21     0.00   0.0  0
 0QS  CONST_12  CE1   CD1   CG    CB     180.00   0.0  0
 0QS  CONST_13  CE2   CD2   CG    CB     180.00   0.0  0
 0QS  CONST_14  CE11  ND1   CG1   CB1    180.00   0.0  0
 0QS  CONST_15  NE2   CD21  CG1   CB1    180.00   0.0  0
 0QS  CONST_16  HE1   CE1   CD1   CG     180.00   0.0  0
 0QS  CONST_17  HE2   CE2   CD2   CG     180.00   0.0  0
 0QS  CONST_18  HD2   CD2   CG    CD1    180.00   0.0  0
 0QS  CONST_19  HZ    CZ    CE1   CD1    180.00   0.0  0
 0QS  CONST_20  HD1   CD1   CG    CD2    180.00   0.0  0
 0QS  CONST_21  HE11  CE11  ND1   CG1    180.00   0.0  0
 0QS  CONST_22  HE21  NE2   CD21  CG1    180.00   0.0  0
 0QS  CONST_23  HD21  CD21  CG1   ND1    180.00   0.0  0
 0QS  CONST_24  HD11  ND1   CG1   CD21   180.00   0.0  0
 0QS  CONST_25  CA1   N     C4    CA     180.00   0.0  0
 0QS  CONST_26  CA1   N     C4    O        0.00   0.0  0
 0QS  CONST_27  CA2   N1    C5    CA1    180.00   0.0  0
 0QS  CONST_28  CA2   N1    C5    O1       0.00   0.0  0
 0QS  CONST_29  C2'   N2'   C6    CM1    180.00   0.0  0
 0QS  CONST_30  C2'   N2'   C6    O2       0.00   0.0  0
 0QS  CONST_31  H     N     C4    CA       0.00   0.0  0
 0QS  CONST_32  H1    N1    C5    CA1      0.00   0.0  0
 0QS  CONST_33  HN21  N2'   C6    CM1      0.00   0.0  0
 0QS  Var_01    CZ1   CE12  CD11  CG2     55.70  30.0  1
 0QS  Var_02    CZ1   CE21  CD22  CG2    -56.22  30.0  1
 0QS  Var_03    CE21  CZ1   CE12  CD11   -54.73  30.0  1
 0QS  Var_04    CE12  CZ1   CE21  CD22    55.08  30.0  1
 0QS  Var_05    N4    C31   C21   O11     57.42  30.0  1
 0QS  Var_06    N4    C51   C61   O11    -57.16  30.0  1
 0QS  Var_07    C51   C61   O11   C21     56.76  30.0  1
 0QS  Var_08    C51   N4    C31   C21    -57.23  30.0  1
 0QS  Var_09    C61   C51   N4    C31     57.10  30.0  1
 0QS  Var_10    CD1   CG    CB    CA      89.24  30.0  2
 0QS  Var_11    ND1   CG1   CB1   CA1    150.03  30.0  2
 0QS  Var_12    C2'   C1'   N4    C31   -157.87  30.0  3
 0QS  Var_13    N2'   C2'   C1'   N4     178.97  30.0  3
 0QS  Var_14    C1    C     S     O1S    169.22  30.0  3
 0QS  Var_15    CA    N3    S     O1S    -27.89  30.0  1
 0QS  Var_16    F1    CM1   CH    CA2    -38.98  30.0  3
 0QS  Var_17    O2    C6    CM1   CH     104.37  30.0  3
 0QS  Var_18    C1'   C2'   N2'   C6      86.76  30.0  2
 0QS  Var_19    H11   C1    C     S       59.69  30.0  3
 0QS  Var_20    H21   C2    C     S       58.79  30.0  3
 0QS  Var_21    H31   C3    C     S       60.68  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
 0QS  chir_01  CA   CB   C4    N3    negativ
 0QS  chir_02  CA1  N    CB1   C5    negativ
 0QS  chir_03  CA2  N1   CB2   CH    negativ
 0QS  chir_04  CG2  CB2  CD11  CD22  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
 0QS  plan-1  CB1   0.020
 0QS  plan-1  CG1   0.020
 0QS  plan-1  ND1   0.020
 0QS  plan-1  CD21  0.020
 0QS  plan-1  CE11  0.020
 0QS  plan-1  NE2   0.020
 0QS  plan-1  HD11  0.020
 0QS  plan-1  HD21  0.020
 0QS  plan-1  HE11  0.020
 0QS  plan-1  HE21  0.020
 0QS  plan-2  CB    0.020
 0QS  plan-2  CG    0.020
 0QS  plan-2  CD1   0.020
 0QS  plan-2  CD2   0.020
 0QS  plan-2  CE1   0.020
 0QS  plan-2  CE2   0.020
 0QS  plan-2  CZ    0.020
 0QS  plan-2  HD1   0.020
 0QS  plan-2  HD2   0.020
 0QS  plan-2  HE1   0.020
 0QS  plan-2  HE2   0.020
 0QS  plan-2  HZ    0.020
 0QS  plan-3  CA    0.020
 0QS  plan-3  C4    0.020
 0QS  plan-3  O     0.020
 0QS  plan-3  N     0.020
 0QS  plan-3  CA1   0.020
 0QS  plan-3  H     0.020
 0QS  plan-4  CA1   0.020
 0QS  plan-4  C5    0.020
 0QS  plan-4  O1    0.020
 0QS  plan-4  N1    0.020
 0QS  plan-4  CA2   0.020
 0QS  plan-4  H1    0.020
 0QS  plan-5  CM1   0.020
 0QS  plan-5  C6    0.020
 0QS  plan-5  O2    0.020
 0QS  plan-5  C2'   0.020
 0QS  plan-5  N2'   0.020
 0QS  plan-5  HN21  0.020

