# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 11:31:19 2020
#   Inital geometry file: a 218 line input string
#   Ligand name: (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)[S](=O)(=O)c4ccncc4
#
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
 0DO  0DO  (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide  peptide  92  46  .  2022-03-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0DO
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
 0DO  C1    C  C     0   0.519   3.4786   0.0315   0.3919
 0DO  C2    C  CH2   0  -0.289   4.6944  -0.7603   0.8477
 0DO  C1'   C  CR6   0   0.271   6.8290  -0.1508   1.6227
 0DO  C2'   C  CR6   0   0.029   7.5467   0.5994   0.6884
 0DO  C3'   C  CR16  0  -0.325   8.9281   0.4324   0.6398
 0DO  C4'   C  CR16  0  -0.241   9.5697  -0.4535   1.4923
 0DO  C5'   C  CR16  0  -0.323   8.8341  -1.1820   2.4150
 0DO  C6'   C  CR6   0   0.020   7.4505  -1.0457   2.4942
 0DO  CM2   C  CH3   0  -0.718   6.8455   1.5585  -0.2272
 0DO  CM6   C  CH3   0  -0.719   6.6492  -1.8280   3.4938
 0DO  O1    O  O     0  -0.457   3.4302   1.2446   0.4494
 0DO  O1'   O  O2    0  -0.481   5.4747   0.0290   1.7105
 0DO  N     N  NH1   0  -0.638   2.5024  -0.7489  -0.1101
 0DO  CA    C  CH1   0  -0.104   1.3927  -0.2468  -0.8870
 0DO  C     C  CH1   0   0.040   0.0694  -0.7779  -0.3232
 0DO  OXT   O  OH1   0  -0.664   0.0185  -2.1883  -0.3079
 0DO  CB    C  CH2   0  -0.555   1.6027  -0.5608  -2.3782
 0DO  CG    C  CR6   0   0.157   2.9184  -0.0315  -2.8737
 0DO  CD1   C  CR16  0  -0.318   4.0337  -0.8597  -2.9662
 0DO  CD2   C  CR16  0  -0.292   3.0615   1.3143  -3.2024
 0DO  CE1   C  CR16  0  -0.242   5.2623  -0.3585  -3.3771
 0DO  CE2   C  CR16  0  -0.238   4.2857   1.8204  -3.6146
 0DO  CZ    C  CR16  0  -0.269   5.3918   0.9846  -3.7028
 0DO  CM    C  CH2   0  -0.344  -1.1327  -0.1570  -1.0255
 0DO  N1    N  NT    0  -0.421  -2.3730  -0.3652  -0.2838
 0DO  C21   C  CH1   0  -0.181  -3.0071   0.8760   0.1241
 0DO  C3    C  CH2   0  -0.429  -4.2518   0.6130   0.9734
 0DO  C4    C  CH1   0  -0.475  -5.2072  -0.2865   0.2022
 0DO  C5    C  CH2   0  -0.437  -4.5133  -1.5856  -0.1685
 0DO  C6    C  CH2   0  -0.289  -3.2780  -1.2558  -0.9900
 0DO  C7    C  C     0   0.558  -2.0328   1.6936   0.9824
 0DO  O     O  O     0  -0.488  -1.5858   1.2386   2.0250
 0DO  N11   N  N     0  -0.388  -9.4167  -2.9044  -1.5679
 0DO  C22   C  CR16  0  -0.045  -8.7368  -3.5195  -0.6102
 0DO  C31   C  CR16  0  -0.313  -7.8816  -2.8617   0.2649
 0DO  C41   C  CR6   0  -0.067  -7.7504  -1.4935   0.1124
 0DO  C51   C  CR16  0  -0.306  -8.4568  -0.8283  -0.8754
 0DO  C61   C  CR16  0  -0.045  -9.2768  -1.5908  -1.6945
 0DO  S     S  S     0   1.234  -6.6823  -0.5647   1.1972
 0DO  O1S   O  OS    0  -0.657  -6.3401  -1.4161   2.3340
 0DO  O2S   O  OS    0  -0.659  -7.3224   0.7245   1.4475
 0DO  N2    N  NH1   0  -0.643  -1.7500   2.9072   0.4953
 0DO  C1'1  C  CT    0   0.095  -0.8574   3.9109   1.0892
 0DO  C2'1  C  CH3   0  -0.643   0.5628   3.3611   1.2266
 0DO  C3'1  C  CH3   0  -0.680  -0.8483   5.0908   0.1192
 0DO  C4'1  C  CH3   0  -0.642  -1.3911   4.3726   2.4458
 0DO  H21   H  HCH2  0   0.261   4.3848  -1.6906   1.3383
 0DO  H22   H  HCH2  0   0.254   5.2481  -1.0484  -0.0551
 0DO  H3'   H  HCR6  0   0.248   9.5059   1.0050  -0.0758
 0DO  H4'   H  HCR6  0   0.251  10.6446  -0.5712   1.4424
 0DO  H5'   H  HCR6  0   0.248   9.3377  -1.8697   3.0837
 0DO  HM21  H  HCH3  0   0.246   6.2163   2.2579   0.3220
 0DO  HM22  H  HCH3  0   0.240   7.5665   2.1308  -0.8093
 0DO  HM23  H  HCH3  0   0.255   6.1917   1.0458  -0.9353
 0DO  HM61  H  HCH3  0   0.244   5.9715  -2.5339   3.0096
 0DO  HM62  H  HCH3  0   0.247   7.3037  -2.4029   4.1469
 0DO  HM63  H  HCH3  0   0.247   6.0387  -1.1785   4.1214
 0DO  H     H  HNH1  0   0.393   2.6337  -1.7494  -0.0964
 0DO  HA    H  HCH1  0   0.271   1.3841   0.8376  -0.7599
 0DO  HC    H  HCH1  0   0.247   0.0301  -0.4760   0.7262
 0DO  HOR   H  HOH1  0   0.445  -0.0680  -2.5125  -1.2105
 0DO  HB2   H  HCH2  0   0.247   1.5606  -1.6418  -2.5404
 0DO  HB3   H  HCH2  0   0.268   0.7850  -0.1220  -2.9550
 0DO  HD1   H  HCR6  0   0.246   3.9396  -1.9114  -2.7209
 0DO  HD2   H  HCR6  0   0.241   2.2045   1.9754  -3.1377
 0DO  HE1   H  HCR6  0   0.253   6.1173  -1.0194  -3.4422
 0DO  HE2   H  HCR6  0   0.252   4.3769   2.8690  -3.8681
 0DO  HZ    H  HCR6  0   0.252   6.3482   1.3783  -4.0216
 0DO  HM2   H  HCH2  0   0.240  -0.9402   0.9115  -1.1692
 0DO  HM3   H  HCH2  0   0.251  -1.2330  -0.5574  -2.0418
 0DO  H2    H  HCH1  0   0.236  -3.3185   1.4732  -0.7516
 0DO  H31   H  HCH2  0   0.262  -3.9550   0.1284   1.9055
 0DO  H32   H  HCH2  0   0.279  -4.7185   1.5684   1.2174
 0DO  H42   H  HCH1  0   0.316  -5.5647   0.2273  -0.6972
 0DO  H51   H  HCH2  0   0.255  -4.2212  -2.1260   0.7340
 0DO  H52   H  HCH2  0   0.267  -5.1635  -2.2351  -0.7574
 0DO  H61   H  HCH2  0   0.209  -3.5936  -0.8355  -1.9595
 0DO  H62   H  HCH2  0   0.255  -2.7475  -2.1835  -1.2070
 0DO  H23   H  HCR6  0   0.284  -8.8728  -4.5909  -0.5246
 0DO  H3    H  HCR6  0   0.301  -7.3522  -3.4119   1.0299
 0DO  H5    H  HCR6  0   0.302  -8.3874   0.2414  -1.0170
 0DO  H6    H  HCR6  0   0.284  -9.8446  -1.1116  -2.4831
 0DO  HN    H  HNH1  0   0.403  -2.1886   3.1585  -0.3768
 0DO  H2'1  H  HCH3  0   0.228   0.9527   3.0306   0.2630
 0DO  H2'2  H  HCH3  0   0.226   1.2242   4.1434   1.6030
 0DO  H2'3  H  HCH3  0   0.240   0.6115   2.5204   1.9151
 0DO  H3'1  H  HCH3  0   0.239  -1.8503   5.5033  -0.0152
 0DO  H3'2  H  HCH3  0   0.243  -0.2094   5.8863   0.5015
 0DO  H3'3  H  HCH3  0   0.238  -0.4655   4.7953  -0.8596
 0DO  H4'1  H  HCH3  0   0.240  -1.3842   3.5679   3.1783
 0DO  H4'2  H  HCH3  0   0.227  -0.7686   5.1819   2.8302
 0DO  H4'3  H  HCH3  0   0.228  -2.4115   4.7482   2.3550

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
 0DO  C1    C2    single    1.521  0.020  1.521
 0DO  C1    O1    double    1.215  0.020  1.215
 0DO  C2    O1'   single    1.406  0.020  1.406
 0DO  C2    H21   single    0.970  0.020  1.090
 0DO  C2    H22   single    0.970  0.020  1.090
 0DO  C1'   C2'   aromatic  1.397  0.020  1.397
 0DO  C1'   C6'   aromatic  1.395  0.020  1.395
 0DO  C1'   O1'   single    1.369  0.020  1.369
 0DO  C2'   C3'   aromatic  1.392  0.020  1.392
 0DO  C2'   CM2   single    1.500  0.020  1.500
 0DO  C3'   C4'   aromatic  1.387  0.020  1.387
 0DO  C3'   H3'   single    0.930  0.020  1.080
 0DO  C4'   C5'   aromatic  1.387  0.020  1.387
 0DO  C4'   H4'   single    0.930  0.020  1.080
 0DO  C5'   C6'   aromatic  1.393  0.020  1.393
 0DO  C5'   H5'   single    0.930  0.020  1.080
 0DO  C6'   CM6   single    1.501  0.020  1.501
 0DO  CM2   HM21  single    0.970  0.020  1.090
 0DO  CM2   HM22  single    0.970  0.020  1.090
 0DO  CM2   HM23  single    0.970  0.020  1.090
 0DO  CM6   HM61  single    0.970  0.020  1.090
 0DO  CM6   HM62  single    0.970  0.020  1.090
 0DO  CM6   HM63  single    0.970  0.020  1.090
 0DO  N     CA    single    1.458  0.019  1.458
 0DO  N     H     single    0.860  0.020  0.860
 0DO  CA    C     single    1.525  0.021  1.525
 0DO  CA    CB    single    1.521  0.033  1.521
 0DO  CA    HA    single    0.970  0.020  0.970
 0DO  C     OXT   single    1.411  0.020  1.411
 0DO  C     CM    single    1.524  0.020  1.524
 0DO  C     HC    single    0.970  0.020  1.090
 0DO  OXT   HOR   single    0.850  0.020  0.980
 0DO  CB    CG    single    1.502  0.020  1.502
 0DO  CB    HB2   single    0.970  0.020  1.090
 0DO  CB    HB3   single    0.970  0.020  1.090
 0DO  CG    CD1   aromatic  1.392  0.020  1.392
 0DO  CG    CD2   aromatic  1.393  0.020  1.393
 0DO  CD1   CE1   aromatic  1.389  0.020  1.389
 0DO  CD1   HD1   single    0.930  0.020  1.080
 0DO  CD2   CE2   aromatic  1.387  0.020  1.387
 0DO  CD2   HD2   single    0.930  0.020  1.080
 0DO  CE1   CZ    aromatic  1.388  0.020  1.388
 0DO  CE1   HE1   single    0.930  0.020  1.080
 0DO  CE2   CZ    aromatic  1.389  0.020  1.389
 0DO  CE2   HE2   single    0.930  0.020  1.080
 0DO  CZ    HZ    single    0.930  0.020  1.080
 0DO  CM    HM2   single    0.970  0.020  1.090
 0DO  CM    HM3   single    0.970  0.020  1.090
 0DO  N1    C21   single    1.452  0.020  1.452
 0DO  N1    C6    single    1.453  0.020  1.453
 0DO  C21   C3    single    1.530  0.020  1.530
 0DO  C21   C7    single    1.534  0.020  1.534
 0DO  C21   H2    single    0.970  0.020  1.090
 0DO  C3    C4    single    1.522  0.020  1.522
 0DO  C3    H31   single    0.970  0.020  1.090
 0DO  C3    H32   single    0.970  0.020  1.090
 0DO  C4    C5    single    1.519  0.020  1.519
 0DO  C4    H42   single    0.970  0.020  1.090
 0DO  C5    C6    single    1.520  0.020  1.520
 0DO  C5    H51   single    0.970  0.020  1.090
 0DO  C5    H52   single    0.970  0.020  1.090
 0DO  C6    H61   single    0.970  0.020  1.090
 0DO  C6    H62   single    0.970  0.020  1.090
 0DO  C7    O     double    1.222  0.020  1.222
 0DO  C7    N2    single    1.338  0.020  1.338
 0DO  N2    C1'1  single    1.469  0.020  1.469
 0DO  N2    HN    single    0.860  0.020  1.020
 0DO  C1'1  C2'1  single    1.529  0.020  1.529
 0DO  C1'1  C3'1  single    1.527  0.020  1.527
 0DO  C1'1  C4'1  single    1.529  0.020  1.529
 0DO  C2'1  H2'1  single    0.970  0.020  1.090
 0DO  C2'1  H2'2  single    0.970  0.020  1.090
 0DO  C2'1  H2'3  single    0.970  0.020  1.090
 0DO  C3'1  H3'1  single    0.970  0.020  1.090
 0DO  C3'1  H3'2  single    0.970  0.020  1.090
 0DO  C3'1  H3'3  single    0.970  0.020  1.090
 0DO  C4'1  H4'1  single    0.970  0.020  1.090
 0DO  C4'1  H4'2  single    0.970  0.020  1.090
 0DO  C4'1  H4'3  single    0.970  0.020  1.090
 0DO  N11   C22   aromatic  1.326  0.020  1.326
 0DO  N11   C61   aromatic  1.327  0.020  1.327
 0DO  C22   C31   aromatic  1.389  0.020  1.389
 0DO  C22   H23   single    0.930  0.020  1.080
 0DO  C31   C41   aromatic  1.383  0.020  1.383
 0DO  C31   H3    single    0.930  0.020  1.080
 0DO  C41   C51   aromatic  1.385  0.020  1.385
 0DO  C41   S     single    1.783  0.020  1.783
 0DO  C51   C61   aromatic  1.387  0.020  1.387
 0DO  C51   H5    single    0.930  0.020  1.080
 0DO  C61   H6    single    0.930  0.020  1.080
 0DO  S     O1S   double    1.461  0.020  1.461
 0DO  S     O2S   double    1.461  0.020  1.461
 0DO  C1    N     single    1.347  0.020  1.347
 0DO  CM    N1    single    1.460  0.020  1.460
 0DO  C4    S     single    1.801  0.020  1.801

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
 0DO  N     C1    O1    124.55  3.000
 0DO  N     C1    C2    112.92  3.000
 0DO  O1    C1    C2    122.50  3.000
 0DO  H22   C2    H21   106.72  3.000
 0DO  H22   C2    O1'   111.85  3.000
 0DO  H21   C2    O1'   111.01  3.000
 0DO  H22   C2    C1    107.07  3.000
 0DO  H21   C2    C1    110.50  3.000
 0DO  O1'   C2    C1    109.59  3.000
 0DO  O1'   C1'   C6'   119.00  3.000
 0DO  O1'   C1'   C2'   118.73  3.000
 0DO  C6'   C1'   C2'   122.24  3.000
 0DO  CM2   C2'   C3'   121.28  3.000
 0DO  CM2   C2'   C1'   120.77  3.000
 0DO  C3'   C2'   C1'   117.96  3.000
 0DO  H3'   C3'   C4'   119.79  3.000
 0DO  H3'   C3'   C2'   119.26  3.000
 0DO  C4'   C3'   C2'   120.94  3.000
 0DO  H4'   C4'   C5'   120.02  3.000
 0DO  H4'   C4'   C3'   120.04  3.000
 0DO  C5'   C4'   C3'   119.94  3.000
 0DO  H5'   C5'   C6'   119.27  3.000
 0DO  H5'   C5'   C4'   119.84  3.000
 0DO  C6'   C5'   C4'   120.90  3.000
 0DO  CM6   C6'   C5'   121.15  3.000
 0DO  CM6   C6'   C1'   120.83  3.000
 0DO  C5'   C6'   C1'   118.02  3.000
 0DO  HM23  CM2   HM22  107.25  3.000
 0DO  HM23  CM2   HM21  106.41  3.000
 0DO  HM22  CM2   HM21  108.33  3.000
 0DO  HM23  CM2   C2'   112.06  3.000
 0DO  HM22  CM2   C2'   110.66  3.000
 0DO  HM21  CM2   C2'   111.89  3.000
 0DO  HM63  CM6   HM62  107.81  3.000
 0DO  HM63  CM6   HM61  107.04  3.000
 0DO  HM62  CM6   HM61  107.33  3.000
 0DO  HM63  CM6   C6'   111.82  3.000
 0DO  HM62  CM6   C6'   110.71  3.000
 0DO  HM61  CM6   C6'   111.90  3.000
 0DO  C1'   O1'   C2    115.84  3.000
 0DO  H     N     CA    114.00  3.000
 0DO  H     N     C1    118.37  3.000
 0DO  CA    N     C1    123.77  3.000
 0DO  HA    CA    CB    109.00  3.000
 0DO  HA    CA    C     110.00  3.000
 0DO  CB    CA    C     110.50  1.500
 0DO  HA    CA    N     110.00  3.000
 0DO  CB    CA    N     110.40  1.500
 0DO  C     CA    N     111.00  2.800
 0DO  HC    C     CM    107.55  3.000
 0DO  HC    C     OXT   105.33  3.000
 0DO  CM    C     OXT   112.56  3.000
 0DO  HC    C     CA    106.77  3.000
 0DO  CM    C     CA    111.72  3.000
 0DO  OXT   C     CA    120.80  1.700
 0DO  HOR   OXT   C     109.24  3.000
 0DO  HB3   CB    HB2   106.85  3.000
 0DO  HB3   CB    CG    109.87  3.000
 0DO  HB2   CB    CG    109.45  3.000
 0DO  HB3   CB    CA    109.12  3.000
 0DO  HB2   CB    CA    109.88  3.000
 0DO  CG    CB    CA    111.55  3.000
 0DO  CD2   CG    CD1   118.48  3.000
 0DO  CD2   CG    CB    120.55  3.000
 0DO  CD1   CG    CB    120.92  3.000
 0DO  HD1   CD1   CE1   119.59  3.000
 0DO  HD1   CD1   CG    119.51  3.000
 0DO  CE1   CD1   CG    120.90  3.000
 0DO  HD2   CD2   CE2   119.52  3.000
 0DO  HD2   CD2   CG    119.60  3.000
 0DO  CE2   CD2   CG    120.88  3.000
 0DO  HE1   CE1   CZ    120.19  3.000
 0DO  HE1   CE1   CD1   119.74  3.000
 0DO  CZ    CE1   CD1   120.07  3.000
 0DO  HE2   CE2   CZ    120.05  3.000
 0DO  HE2   CE2   CD2   119.81  3.000
 0DO  CZ    CE2   CD2   120.14  3.000
 0DO  HZ    CZ    CE2   120.23  3.000
 0DO  HZ    CZ    CE1   120.23  3.000
 0DO  CE2   CZ    CE1   119.54  3.000
 0DO  HM3   CM    HM2   104.52  3.000
 0DO  HM3   CM    N1    109.94  3.000
 0DO  HM2   CM    N1    110.80  3.000
 0DO  N1    CM    C     112.19  3.000
 0DO  HM3   CM    C     110.50  3.000
 0DO  HM2   CM    C     108.62  3.000
 0DO  C6    N1    C21   112.86  3.000
 0DO  C6    N1    CM    111.69  3.000
 0DO  C21   N1    CM    113.06  3.000
 0DO  H2    C21   C7    109.53  3.000
 0DO  H2    C21   C3    107.68  3.000
 0DO  C7    C21   C3    107.32  3.000
 0DO  H2    C21   N1    111.25  3.000
 0DO  C7    C21   N1    109.59  3.000
 0DO  C3    C21   N1    111.37  3.000
 0DO  H32   C3    H31   108.30  3.000
 0DO  H32   C3    C4    111.24  3.000
 0DO  H31   C3    C4    109.93  3.000
 0DO  H32   C3    C21   108.77  3.000
 0DO  H31   C3    C21   109.22  3.000
 0DO  C4    C3    C21   109.34  3.000
 0DO  H42   C4    S     104.99  3.000
 0DO  S     C4    C5    112.15  3.000
 0DO  H42   C4    C5    110.48  3.000
 0DO  S     C4    C3    109.00  3.000
 0DO  H42   C4    C3    110.09  3.000
 0DO  C5    C4    C3    110.02  3.000
 0DO  H52   C5    H51   108.11  3.000
 0DO  H52   C5    C6    108.76  3.000
 0DO  H51   C5    C6    109.68  3.000
 0DO  H52   C5    C4    111.62  3.000
 0DO  H51   C5    C4    110.11  3.000
 0DO  C6    C5    C4    108.52  3.000
 0DO  H62   C6    H61   106.76  3.000
 0DO  H62   C6    C5    108.56  3.000
 0DO  H61   C6    C5    108.99  3.000
 0DO  H62   C6    N1    108.37  3.000
 0DO  H61   C6    N1    111.84  3.000
 0DO  C5    C6    N1    112.12  3.000
 0DO  N2    C7    O     124.82  3.000
 0DO  N2    C7    C21   114.45  3.000
 0DO  O     C7    C21   120.73  3.000
 0DO  C61   N11   C22   118.30  3.000
 0DO  H23   C22   C31   119.73  3.000
 0DO  H23   C22   N11   116.84  3.000
 0DO  C31   C22   N11   123.44  3.000
 0DO  H3    C31   C41   122.36  3.000
 0DO  H3    C31   C22   120.42  3.000
 0DO  C41   C31   C22   117.22  3.000
 0DO  S     C41   C51   119.30  3.000
 0DO  S     C41   C31   120.33  3.000
 0DO  C51   C41   C31   120.37  3.000
 0DO  H5    C51   C61   120.29  3.000
 0DO  H5    C51   C41   122.41  3.000
 0DO  C61   C51   C41   117.31  3.000
 0DO  H6    C61   C51   119.77  3.000
 0DO  H6    C61   N11   116.87  3.000
 0DO  C51   C61   N11   123.36  3.000
 0DO  O2S   S     O1S   118.92  3.000
 0DO  O2S   S     C41   107.54  3.000
 0DO  O1S   S     C41   108.07  3.000
 0DO  O2S   S     C4    108.49  3.000
 0DO  O1S   S     C4    109.15  3.000
 0DO  C41   S     C4    103.59  3.000
 0DO  HN    N2    C1'1  116.35  3.000
 0DO  HN    N2    C7    116.69  3.000
 0DO  C1'1  N2    C7    126.95  3.000
 0DO  C4'1  C1'1  C3'1  109.41  3.000
 0DO  C4'1  C1'1  C2'1  110.67  3.000
 0DO  C3'1  C1'1  C2'1  109.22  3.000
 0DO  C4'1  C1'1  N2    110.67  3.000
 0DO  C3'1  C1'1  N2    105.95  3.000
 0DO  C2'1  C1'1  N2    110.80  3.000
 0DO  H2'3  C2'1  H2'2  107.97  3.000
 0DO  H2'3  C2'1  H2'1  107.99  3.000
 0DO  H2'2  C2'1  H2'1  107.77  3.000
 0DO  H2'3  C2'1  C1'1  112.11  3.000
 0DO  H2'2  C2'1  C1'1  109.64  3.000
 0DO  H2'1  C2'1  C1'1  111.20  3.000
 0DO  H3'3  C3'1  H3'2  107.85  3.000
 0DO  H3'3  C3'1  H3'1  108.28  3.000
 0DO  H3'2  C3'1  H3'1  107.78  3.000
 0DO  H3'3  C3'1  C1'1  111.25  3.000
 0DO  H3'2  C3'1  C1'1  110.16  3.000
 0DO  H3'1  C3'1  C1'1  111.38  3.000
 0DO  H4'3  C4'1  H4'2  107.92  3.000
 0DO  H4'3  C4'1  H4'1  108.45  3.000
 0DO  H4'2  C4'1  H4'1  107.92  3.000
 0DO  H4'3  C4'1  C1'1  110.89  3.000
 0DO  H4'2  C4'1  C1'1  109.72  3.000
 0DO  H4'1  C4'1  C1'1  111.82  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
 0DO  CONST_01  C4'   C3'   C2'   C1'    0.00   0.0  0
 0DO  CONST_02  C4'   C5'   C6'   C1'    0.00   0.0  0
 0DO  CONST_03  C5'   C6'   C1'   C2'    0.00   0.0  0
 0DO  CONST_04  C5'   C4'   C3'   C2'    0.00   0.0  0
 0DO  CONST_05  C6'   C1'   C2'   C3'    0.00   0.0  0
 0DO  CONST_06  C6'   C5'   C4'   C3'    0.00   0.0  0
 0DO  CONST_07  CZ    CE1   CD1   CG     0.00   0.0  0
 0DO  CONST_08  CZ    CE2   CD2   CG     0.00   0.0  0
 0DO  CONST_09  CE2   CD2   CG    CD1    0.00   0.0  0
 0DO  CONST_10  CE2   CZ    CE1   CD1    0.00   0.0  0
 0DO  CONST_11  CE1   CD1   CG    CD2    0.00   0.0  0
 0DO  CONST_12  CE1   CZ    CE2   CD2    0.00   0.0  0
 0DO  CONST_13  C41   C31   C22   N11    0.00   0.0  0
 0DO  CONST_14  C41   C51   C61   N11    0.00   0.0  0
 0DO  CONST_15  C51   C61   N11   C22    0.00   0.0  0
 0DO  CONST_16  C51   C41   C31   C22    0.00   0.0  0
 0DO  CONST_17  C61   N11   C22   C31    0.00   0.0  0
 0DO  CONST_18  C61   C51   C41   C31    0.00   0.0  0
 0DO  CONST_19  CM6   C6'   C1'   C2'  180.00   0.0  0
 0DO  CONST_20  O1'   C1'   C2'   C3'  180.00   0.0  0
 0DO  CONST_21  CM2   C2'   C3'   C4'  180.00   0.0  0
 0DO  CONST_22  CM6   C6'   C5'   C4'  180.00   0.0  0
 0DO  CONST_23  O1'   C1'   C6'   C5'  180.00   0.0  0
 0DO  CONST_24  CM2   C2'   C1'   C6'  180.00   0.0  0
 0DO  CONST_25  CE1   CD1   CG    CB   180.00   0.0  0
 0DO  CONST_26  CE2   CD2   CG    CB   180.00   0.0  0
 0DO  CONST_27  S     C41   C31   C22  180.00   0.0  0
 0DO  CONST_28  S     C41   C51   C61  180.00   0.0  0
 0DO  CONST_29  H3'   C3'   C2'   C1'  180.00   0.0  0
 0DO  CONST_30  H5'   C5'   C6'   C1'  180.00   0.0  0
 0DO  CONST_31  H4'   C4'   C3'   C2'  180.00   0.0  0
 0DO  CONST_32  HE1   CE1   CD1   CG   180.00   0.0  0
 0DO  CONST_33  HE2   CE2   CD2   CG   180.00   0.0  0
 0DO  CONST_34  HD2   CD2   CG    CD1  180.00   0.0  0
 0DO  CONST_35  HZ    CZ    CE1   CD1  180.00   0.0  0
 0DO  CONST_36  HD1   CD1   CG    CD2  180.00   0.0  0
 0DO  CONST_37  H3    C31   C22   N11  180.00   0.0  0
 0DO  CONST_38  H5    C51   C61   N11  180.00   0.0  0
 0DO  CONST_39  H6    C61   N11   C22  180.00   0.0  0
 0DO  CONST_40  H23   C22   C31   C41  180.00   0.0  0
 0DO  CONST_41  C1'1  N2    C7    C21  180.00   0.0  0
 0DO  CONST_42  HN    N2    C7    C21    0.00   0.0  0
 0DO  CONST_43  CA    N     C1    C2   180.00   0.0  0
 0DO  CONST_44  CA    N     C1    O1     0.00   0.0  0
 0DO  CONST_45  C1'1  N2    C7    O      0.00   0.0  0
 0DO  CONST_46  H     N     C1    C2     0.00   0.0  0
 0DO  Var_01    C4    C5    C6    N1    57.03  30.0  1
 0DO  Var_02    C5    C6    N1    C21  -56.79  30.0  1
 0DO  Var_03    C31   C41   S     C4   101.88  30.0  3
 0DO  Var_04    C2'   C1'   O1'   C2    87.58  30.0  2
 0DO  Var_05    CD1   CG    CB    CA    97.66  30.0  2
 0DO  Var_06    C21   N1    CM    C    119.16  30.0  3
 0DO  Var_07    HM21  CM2   C2'   C1'   52.99  30.0  2
 0DO  Var_08    HM61  CM6   C6'   C1'   65.54  30.0  2
 0DO  Var_09    H21   C2    O1'   C1'   92.75  30.0  2
 0DO  Var_10    O1'   C2    C1    O1    19.82  30.0  3
 0DO  Var_11    C2'1  C1'1  N2    C7    59.78  30.0  3
 0DO  Var_12    H2'1  C2'1  C1'1  N2    56.94  30.0  3
 0DO  Var_13    H3'1  C3'1  C1'1  N2    59.87  30.0  3
 0DO  Var_14    H4'1  C4'1  C1'1  N2    65.47  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
 0DO  chir_01  CA   N    C   CB  positiv
 0DO  chir_02  C    OXT  CA  CM  negativ
 0DO  chir_03  C21  N1   C3  C7  negativ
 0DO  chir_04  C4   S    C5  C3  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
 0DO  plan-1  C1'   0.020
 0DO  plan-1  C2'   0.020
 0DO  plan-1  C3'   0.020
 0DO  plan-1  C4'   0.020
 0DO  plan-1  C5'   0.020
 0DO  plan-1  C6'   0.020
 0DO  plan-1  CM2   0.020
 0DO  plan-1  CM6   0.020
 0DO  plan-1  O1'   0.020
 0DO  plan-1  H3'   0.020
 0DO  plan-1  H4'   0.020
 0DO  plan-1  H5'   0.020
 0DO  plan-2  CB    0.020
 0DO  plan-2  CG    0.020
 0DO  plan-2  CD1   0.020
 0DO  plan-2  CD2   0.020
 0DO  plan-2  CE1   0.020
 0DO  plan-2  CE2   0.020
 0DO  plan-2  CZ    0.020
 0DO  plan-2  HD1   0.020
 0DO  plan-2  HD2   0.020
 0DO  plan-2  HE1   0.020
 0DO  plan-2  HE2   0.020
 0DO  plan-2  HZ    0.020
 0DO  plan-3  N11   0.020
 0DO  plan-3  C22   0.020
 0DO  plan-3  C31   0.020
 0DO  plan-3  C41   0.020
 0DO  plan-3  C51   0.020
 0DO  plan-3  C61   0.020
 0DO  plan-3  S     0.020
 0DO  plan-3  H23   0.020
 0DO  plan-3  H3    0.020
 0DO  plan-3  H5    0.020
 0DO  plan-3  H6    0.020
 0DO  plan-4  C21   0.020
 0DO  plan-4  C7    0.020
 0DO  plan-4  O     0.020
 0DO  plan-4  N2    0.020
 0DO  plan-4  C1'1  0.020
 0DO  plan-4  HN    0.020
 0DO  plan-5  C1    0.020
 0DO  plan-5  C2    0.020
 0DO  plan-5  O1    0.020
 0DO  plan-5  N     0.020
 0DO  plan-5  CA    0.020
 0DO  plan-5  H     0.020

