# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 04:48:19 2020
#   Inital geometry file: a 242 line input string
#   Ligand name: N-[(2S)-1-{[(2S,3R)-4-{(2S,4R)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-3-hydroxy-1-phenylbutan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN4CC[C@H](C[C@H]4C(=O)NC(C)(C)C)SCc5cccnc5
#
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
 0PO  0PO  N-[(2S)-1-{[(2S,3R)-4-{(2S,4R)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-3-hydroxy-1-phenylbutan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide  peptide  104  52  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0PO
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
 0PO  C     C  C     0   0.549   -5.7385  -1.6175  -0.2226
 0PO  O1    O  O     0  -0.478   -5.7748  -2.7742   0.1714
 0PO  N1    N  N     0  -0.468   -6.7461   0.5620  -0.3542
 0PO  C2    C  CR6   0   0.107   -6.8659  -0.6645   0.0779
 0PO  C3    C  CR16  0  -0.295   -7.9664  -1.1206   0.8324
 0PO  C4    C  CR16  0  -0.185   -8.9567  -0.2309   1.1376
 0PO  C5    C  CR16  0  -0.314   -9.8294   2.0882   0.9784
 0PO  C6    C  CR16  0  -0.249   -9.6676   3.3681   0.5233
 0PO  C7    C  CR16  0  -0.257   -8.5272   3.7198  -0.2323
 0PO  C8    C  CR16  0  -0.292   -7.5674   2.7893  -0.5207
 0PO  C9    C  CR66  0   0.083   -8.8541   1.1056   0.6967
 0PO  C10   C  CR66  0   0.222   -7.7094   1.4596  -0.0619
 0PO  N     N  NH1   0  -0.640   -4.7399  -1.0734  -0.9267
 0PO  CA    C  CH1   0  -0.208   -3.4421  -1.6827  -1.0755
 0PO  C1    C  C     0   0.597   -2.4165  -0.6761  -0.5592
 0PO  O     O  O     0  -0.476   -2.5671   0.5213  -0.7400
 0PO  CB    C  CH1   0  -0.220   -3.1375  -2.1323  -2.5179
 0PO  CG1   C  CH3   0  -0.657   -4.1398  -3.1955  -2.9534
 0PO  CG2   C  CH3   0  -0.667   -3.1086  -0.9820  -3.5178
 0PO  N2    N  NH1   0  -0.640   -1.3602  -1.2124   0.0747
 0PO  CA1   C  CH1   0  -0.099   -0.4189  -0.4203   0.8349
 0PO  CC    C  CH1   0   0.031    1.0146  -0.8604   0.5186
 0PO  OXT   O  OH1   0  -0.664    1.2372  -2.2166   0.8402
 0PO  CB1   C  CH2   0  -0.551   -0.7724  -0.4721   2.3339
 0PO  CG    C  CR6   0   0.143   -2.2117  -0.1069   2.5689
 0PO  CD1   C  CR16  0  -0.313   -3.1865  -1.0921   2.6975
 0PO  CD2   C  CR16  0  -0.285   -2.6120   1.2271   2.5809
 0PO  CE1   C  CR16  0  -0.237   -4.5293  -0.7567   2.8178
 0PO  CE2   C  CR16  0  -0.238   -3.9510   1.5679   2.7031
 0PO  CZ    C  CR16  0  -0.256   -4.9166   0.5752   2.8133
 0PO  CM    C  CH2   0  -0.344    2.0389   0.0642   1.1668
 0PO  N11   N  NT    0  -0.416    3.3913  -0.1722   0.6761
 0PO  C21   C  CH1   0  -0.180    3.9345   0.9482  -0.0744
 0PO  C31   C  CH2   0  -0.422    5.3321   0.6362  -0.6141
 0PO  C41   C  CH1   0  -0.396    6.2675   0.1865   0.4979
 0PO  C51   C  CH2   0  -0.418    5.6496  -1.0035   1.2108
 0PO  C61   C  CH2   0  -0.290    4.2775  -0.6220   1.7366
 0PO  CD    C  C     0   0.565    3.0289   1.2431  -1.2782
 0PO  O2    O  O     0  -0.494    2.8866   0.4193  -2.1707
 0PO  N12   N  N     0  -0.402   12.4470   0.1858   0.1249
 0PO  C22   C  CR16  0  -0.082   11.2033   0.3476   0.5553
 0PO  C32   C  CR6   0   0.024   10.3140  -0.7002   0.7759
 0PO  C42   C  CR16  0  -0.174   10.7669  -1.9884   0.5172
 0PO  C52   C  CR16  0  -0.320   12.0652  -2.1704   0.0681
 0PO  C62   C  CR16  0  -0.069   12.8654  -1.0523  -0.1137
 0PO  S     S  S2    0   0.002    7.8837  -0.1858  -0.2527
 0PO  N3    N  NH1   0  -0.645    2.4456   2.4482  -1.2603
 0PO  C1'   C  CT    0   0.095    1.5412   3.0037  -2.2758
 0PO  C2'   C  CH3   0  -0.648    0.2989   2.1273  -2.4414
 0PO  C3'   C  CH3   0  -0.679    1.1176   4.3768  -1.7574
 0PO  C4'   C  CH3   0  -0.641    2.2693   3.1705  -3.6101
 0PO  H3    H  HCR6  0   0.273   -8.0141  -2.1486   1.1603
 0PO  H4    H  HCR6  0   0.275   -9.8192  -0.5395   1.7154
 0PO  H5    H  HCR6  0   0.265  -10.7020   1.8138   1.5585
 0PO  H6    H  HCR6  0   0.267  -10.4138   4.1203   0.7419
 0PO  H7    H  HCR6  0   0.267   -8.4160   4.7375  -0.5827
 0PO  H8    H  HCR6  0   0.265   -6.6878   3.0480  -1.0959
 0PO  H     H  HNH1  0   0.400   -4.8118  -0.0787  -1.0979
 0PO  HA    H  HCH1  0   0.270   -3.4233  -2.5734  -0.4442
 0PO  HB    H  HCH1  0   0.235   -2.1438  -2.5928  -2.4891
 0PO  HG11  H  HCH3  0   0.222   -5.1401  -2.7714  -3.0569
 0PO  HG12  H  HCH3  0   0.234   -3.8574  -3.6113  -3.9216
 0PO  HG13  H  HCH3  0   0.228   -4.1969  -4.0179  -2.2393
 0PO  HG21  H  HCH3  0   0.237   -2.3153  -0.2636  -3.3131
 0PO  HG22  H  HCH3  0   0.231   -2.9449  -1.3697  -4.5241
 0PO  HG23  H  HCH3  0   0.219   -4.0582  -0.4425  -3.5296
 0PO  H1    H  HNH1  0   0.393   -1.3593  -2.2068   0.2441
 0PO  HA1   H  HCH1  0   0.267   -0.5291   0.6100   0.4926
 0PO  HC    H  HCH1  0   0.247    1.1328  -0.7993  -0.5661
 0PO  HOR   H  HOH1  0   0.445    1.2940  -2.3098   1.7972
 0PO  HB2   H  HCH2  0   0.244   -0.5794  -1.4745   2.7273
 0PO  HB3   H  HCH2  0   0.266   -0.1179   0.2128   2.8776
 0PO  HD1   H  HCR6  0   0.242   -2.8955  -2.1363   2.6952
 0PO  HD2   H  HCR6  0   0.239   -1.8669   2.0085   2.4840
 0PO  HE1   H  HCR6  0   0.249   -5.2718  -1.5394   2.9057
 0PO  HE2   H  HCR6  0   0.247   -4.2422   2.6108   2.7077
 0PO  HZ    H  HCR6  0   0.242   -5.9635   0.8380   2.8985
 0PO  HM1   H  HCH2  0   0.236    1.7294   1.1028   1.0025
 0PO  HM2   H  HCH2  0   0.250    2.0114  -0.0642   2.2557
 0PO  H2    H  HCH1  0   0.224    4.0074   1.8506   0.5599
 0PO  H31   H  HCH2  0   0.243    5.2512  -0.1557  -1.3631
 0PO  H32   H  HCH2  0   0.259    5.7228   1.5267  -1.1118
 0PO  H41   H  HCH1  0   0.268    6.4122   1.0062   1.2105
 0PO  H51   H  HCH2  0   0.230    5.5661  -1.8425   0.5148
 0PO  H52   H  HCH2  0   0.250    6.2665  -1.3317   2.0499
 0PO  H61   H  HCH2  0   0.199    4.3958   0.1450   2.5210
 0PO  H62   H  HCH2  0   0.244    3.8223  -1.4903   2.2159
 0PO  H42   H  HCR6  0   0.272   10.1136  -2.8391   0.6694
 0PO  H53   H  HCR6  0   0.273   12.4530  -3.1584  -0.1378
 0PO  H63   H  HCR6  0   0.265   13.8854  -1.1614  -0.4652
 0PO  HN    H  HNH1  0   0.400    2.6422   3.0381  -0.4670
 0PO  H2'1  H  HCH3  0   0.233   -0.2314   2.0131  -1.4957
 0PO  H2'2  H  HCH3  0   0.225   -0.3866   2.5940  -3.1506
 0PO  H2'3  H  HCH3  0   0.238    0.5432   1.1347  -2.8144
 0PO  H3'1  H  HCH3  0   0.238    1.9778   5.0365  -1.6247
 0PO  H3'2  H  HCH3  0   0.243    0.4406   4.8520  -2.4666
 0PO  H3'3  H  HCH3  0   0.237    0.5970   4.2972  -0.8005
 0PO  H4'1  H  HCH3  0   0.239    2.5876   2.2141  -4.0212
 0PO  H4'2  H  HCH3  0   0.226    1.6071   3.6453  -4.3361
 0PO  H4'3  H  HCH3  0   0.227    3.1493   3.8057  -3.4956
 0PO  CE    C  CH2   0  -0.630    8.9141  -0.4329   1.2298
 0PO  H21   H  HCR6  0   0.261   10.8844   1.3688   0.7424
 0PO  H11   H  HCH2  0   0.287    8.5307  -1.2716   1.8106
 0PO  H2A   H  HCH2  0   0.286    8.8670   0.4626   1.8515

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
 0PO  N1   C2    aromatic  1.306  0.020  1.306
 0PO  N1   C10   aromatic  1.349  0.020  1.349
 0PO  C2   C3    aromatic  1.410  0.020  1.410
 0PO  C2   C     single    1.506  0.020  1.506
 0PO  C3   C4    aromatic  1.366  0.020  1.366
 0PO  C3   H3    single    0.930  0.020  1.080
 0PO  C4   C9    aromatic  1.411  0.020  1.411
 0PO  C4   H4    single    0.930  0.020  1.080
 0PO  C5   C6    aromatic  1.368  0.020  1.368
 0PO  C5   C9    aromatic  1.413  0.020  1.413
 0PO  C5   H5    single    0.930  0.020  1.080
 0PO  C6   C7    aromatic  1.412  0.020  1.412
 0PO  C6   H6    single    0.930  0.020  1.080
 0PO  C7   C8    aromatic  1.368  0.020  1.368
 0PO  C7   H7    single    0.930  0.020  1.080
 0PO  C8   C10   aromatic  1.414  0.020  1.414
 0PO  C8   H8    single    0.930  0.020  1.080
 0PO  C9   C10   aromatic  1.418  0.020  1.418
 0PO  C    O1    double    1.223  0.020  1.223
 0PO  N    CA    single    1.458  0.019  1.458
 0PO  N    H     single    0.860  0.020  0.860
 0PO  CA   C1    single    1.527  0.020  1.527
 0PO  CA   CB    single    1.521  0.033  1.521
 0PO  CA   HA    single    0.970  0.020  0.970
 0PO  C1   O     double    1.220  0.020  1.220
 0PO  CB   CG1   single    1.525  0.020  1.525
 0PO  CB   CG2   single    1.525  0.020  1.525
 0PO  CB   HB    single    0.970  0.020  1.090
 0PO  CG1  HG11  single    0.970  0.020  1.090
 0PO  CG1  HG12  single    0.970  0.020  1.090
 0PO  CG1  HG13  single    0.970  0.020  1.090
 0PO  CG2  HG21  single    0.970  0.020  1.090
 0PO  CG2  HG22  single    0.970  0.020  1.090
 0PO  CG2  HG23  single    0.970  0.020  1.090
 0PO  N2   CA1   single    1.446  0.020  1.446
 0PO  N2   H1    single    0.890  0.020  1.040
 0PO  CA1  CC    single    1.533  0.020  1.533
 0PO  CA1  CB1   single    1.541  0.020  1.541
 0PO  CA1  HA1   single    0.970  0.020  1.090
 0PO  CC   OXT   single    1.412  0.020  1.412
 0PO  CC   CM    single    1.524  0.020  1.524
 0PO  CC   HC    single    0.970  0.020  1.090
 0PO  OXT  HOR   single    0.850  0.020  0.980
 0PO  CB1  CG    single    1.503  0.020  1.503
 0PO  CB1  HB2   single    0.970  0.020  1.090
 0PO  CB1  HB3   single    0.970  0.020  1.090
 0PO  CG   CD1   aromatic  1.392  0.020  1.392
 0PO  CG   CD2   aromatic  1.393  0.020  1.393
 0PO  CD1  CE1   aromatic  1.389  0.020  1.389
 0PO  CD1  HD1   single    0.930  0.020  1.080
 0PO  CD2  CE2   aromatic  1.387  0.020  1.387
 0PO  CD2  HD2   single    0.930  0.020  1.080
 0PO  CE1  CZ    aromatic  1.387  0.020  1.387
 0PO  CE1  HE1   single    0.930  0.020  1.080
 0PO  CE2  CZ    aromatic  1.389  0.020  1.389
 0PO  CE2  HE2   single    0.930  0.020  1.080
 0PO  CZ   HZ    single    0.930  0.020  1.080
 0PO  CM   HM1   single    0.970  0.020  1.090
 0PO  CM   HM2   single    0.970  0.020  1.090
 0PO  N11  C21   single    1.454  0.020  1.454
 0PO  N11  C61   single    1.453  0.020  1.453
 0PO  C21  C31   single    1.530  0.020  1.530
 0PO  C21  CD    single    1.535  0.020  1.535
 0PO  C21  H2    single    0.970  0.020  1.090
 0PO  C31  C41   single    1.521  0.020  1.521
 0PO  C31  H31   single    0.970  0.020  1.090
 0PO  C31  H32   single    0.970  0.020  1.090
 0PO  C41  C51   single    1.519  0.020  1.519
 0PO  C41  H41   single    0.970  0.020  1.090
 0PO  C51  C61   single    1.518  0.020  1.518
 0PO  C51  H51   single    0.970  0.020  1.090
 0PO  C51  H52   single    0.970  0.020  1.090
 0PO  C61  H61   single    0.970  0.020  1.090
 0PO  C61  H62   single    0.970  0.020  1.090
 0PO  CD   O2    double    1.223  0.020  1.223
 0PO  CD   N3    single    1.339  0.020  1.339
 0PO  N3   C1'   single    1.469  0.020  1.469
 0PO  N3   HN    single    0.860  0.020  1.020
 0PO  C1'  C2'   single    1.529  0.020  1.529
 0PO  C1'  C3'   single    1.528  0.020  1.528
 0PO  C1'  C4'   single    1.529  0.020  1.529
 0PO  C2'  H2'1  single    0.970  0.020  1.090
 0PO  C2'  H2'2  single    0.970  0.020  1.090
 0PO  C2'  H2'3  single    0.970  0.020  1.090
 0PO  C3'  H3'1  single    0.970  0.020  1.090
 0PO  C3'  H3'2  single    0.970  0.020  1.090
 0PO  C3'  H3'3  single    0.970  0.020  1.090
 0PO  C4'  H4'1  single    0.970  0.020  1.090
 0PO  C4'  H4'2  single    0.970  0.020  1.090
 0PO  C4'  H4'3  single    0.970  0.020  1.090
 0PO  N12  C22   aromatic  1.326  0.020  1.326
 0PO  N12  C62   aromatic  1.328  0.020  1.328
 0PO  C22  C32   aromatic  1.392  0.020  1.392
 0PO  C22  H21   single    0.930  0.020  1.080
 0PO  C32  C42   aromatic  1.390  0.020  1.390
 0PO  C32  CE    single    1.496  0.020  1.496
 0PO  C42  C52   aromatic  1.386  0.020  1.386
 0PO  C42  H42   single    0.930  0.020  1.080
 0PO  C52  C62   aromatic  1.387  0.020  1.387
 0PO  C52  H53   single    0.930  0.020  1.080
 0PO  C62  H63   single    0.930  0.020  1.080
 0PO  CE   S     single    1.822  0.020  1.822
 0PO  CE   H11   single    0.970  0.020  1.090
 0PO  CE   H2A   single    0.970  0.020  1.090
 0PO  C    N     single    1.338  0.020  1.338
 0PO  C1   N2    single    1.344  0.020  1.344
 0PO  CM   N11   single    1.458  0.020  1.458
 0PO  C41  S     single    1.821  0.020  1.821

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
 0PO  N     C    C2    113.98  3.000
 0PO  N     C    O1    125.22  3.000
 0PO  C2    C    O1    120.80  3.000
 0PO  C10   N1   C2    119.20  3.000
 0PO  C3    C2   N1    123.53  3.000
 0PO  C3    C2   C     119.09  3.000
 0PO  N1    C2   C     117.35  3.000
 0PO  H3    C3   C4    121.34  3.000
 0PO  H3    C3   C2    120.32  3.000
 0PO  C4    C3   C2    118.34  3.000
 0PO  H4    C4   C9    119.64  3.000
 0PO  H4    C4   C3    120.73  3.000
 0PO  C9    C4   C3    119.64  3.000
 0PO  H5    C5   C9    119.12  3.000
 0PO  H5    C5   C6    120.70  3.000
 0PO  C9    C5   C6    120.18  3.000
 0PO  H6    C6   C7    119.46  3.000
 0PO  H6    C6   C5    120.11  3.000
 0PO  C7    C6   C5    120.43  3.000
 0PO  H7    C7   C8    119.96  3.000
 0PO  H7    C7   C6    119.37  3.000
 0PO  C8    C7   C6    120.67  3.000
 0PO  H8    C8   C10   118.61  3.000
 0PO  H8    C8   C7    121.32  3.000
 0PO  C10   C8   C7    120.07  3.000
 0PO  C10   C9   C5    119.35  3.000
 0PO  C10   C9   C4    117.53  3.000
 0PO  C5    C9   C4    123.11  3.000
 0PO  C9    C10  C8    119.30  3.000
 0PO  C9    C10  N1    121.76  3.000
 0PO  C8    C10  N1    118.94  3.000
 0PO  H     N    CA    114.00  3.000
 0PO  H     N    C     115.84  3.000
 0PO  CA    N    C     111.00  2.800
 0PO  HA    CA   CB    109.00  3.000
 0PO  HA    CA   C1    109.31  3.000
 0PO  CB    CA   C1    112.09  3.000
 0PO  HA    CA   N     110.00  3.000
 0PO  CB    CA   N     110.40  1.500
 0PO  C1    CA   N     106.92  3.000
 0PO  N2    C1   O     123.96  3.000
 0PO  N2    C1   CA    115.12  3.000
 0PO  O     C1   CA    120.92  3.000
 0PO  HB    CB   CG2   108.50  3.000
 0PO  HB    CB   CG1   108.10  3.000
 0PO  CG2   CB   CG1   110.56  3.000
 0PO  HB    CB   CA    106.10  3.000
 0PO  CG2   CB   CA    113.42  3.000
 0PO  CG1   CB   CA    109.93  3.000
 0PO  HG13  CG1  HG12  107.89  3.000
 0PO  HG13  CG1  HG11  107.89  3.000
 0PO  HG12  CG1  HG11  107.53  3.000
 0PO  HG13  CG1  CB    111.91  3.000
 0PO  HG12  CG1  CB    110.44  3.000
 0PO  HG11  CG1  CB    111.02  3.000
 0PO  HG23  CG2  HG22  107.23  3.000
 0PO  HG23  CG2  HG21  108.02  3.000
 0PO  HG22  CG2  HG21  107.36  3.000
 0PO  HG23  CG2  CB    111.30  3.000
 0PO  HG22  CG2  CB    109.86  3.000
 0PO  HG21  CG2  CB    112.83  3.000
 0PO  H1    N2   CA1   116.82  3.000
 0PO  H1    N2   C1    118.25  3.000
 0PO  CA1   N2   C1    122.75  3.000
 0PO  HA1   CA1  CB1   108.28  3.000
 0PO  HA1   CA1  CC    107.51  3.000
 0PO  CB1   CA1  CC    113.93  3.000
 0PO  HA1   CA1  N2    106.66  3.000
 0PO  CB1   CA1  N2    110.09  3.000
 0PO  CC    CA1  N2    110.06  3.000
 0PO  HC    CC   CM    108.39  3.000
 0PO  HC    CC   OXT   105.23  3.000
 0PO  CM    CC   OXT   112.33  3.000
 0PO  HC    CC   CA1   106.85  3.000
 0PO  CM    CC   CA1   111.51  3.000
 0PO  OXT   CC   CA1   112.11  3.000
 0PO  HOR   OXT  CC    109.19  3.000
 0PO  HB3   CB1  HB2   106.85  3.000
 0PO  HB3   CB1  CG    110.09  3.000
 0PO  HB2   CB1  CG    109.59  3.000
 0PO  HB3   CB1  CA1   109.00  3.000
 0PO  HB2   CB1  CA1   109.89  3.000
 0PO  CG    CB1  CA1   111.32  3.000
 0PO  CD2   CG   CD1   118.41  3.000
 0PO  CD2   CG   CB1   120.61  3.000
 0PO  CD1   CG   CB1   120.86  3.000
 0PO  HD1   CD1  CE1   119.48  3.000
 0PO  HD1   CD1  CG    119.58  3.000
 0PO  CE1   CD1  CG    120.93  3.000
 0PO  HD2   CD2  CE2   119.62  3.000
 0PO  HD2   CD2  CG    119.47  3.000
 0PO  CE2   CD2  CG    120.90  3.000
 0PO  HE1   CE1  CZ    120.20  3.000
 0PO  HE1   CE1  CD1   119.70  3.000
 0PO  CZ    CE1  CD1   120.10  3.000
 0PO  HE2   CE2  CZ    120.07  3.000
 0PO  HE2   CE2  CD2   119.78  3.000
 0PO  CZ    CE2  CD2   120.16  3.000
 0PO  HZ    CZ   CE2   120.32  3.000
 0PO  HZ    CZ   CE1   120.18  3.000
 0PO  CE2   CZ   CE1   119.49  3.000
 0PO  HM2   CM   HM1   104.64  3.000
 0PO  HM2   CM   N11   109.78  3.000
 0PO  HM1   CM   N11   111.41  3.000
 0PO  N11   CM   CC    112.44  3.000
 0PO  HM2   CM   CC    109.53  3.000
 0PO  HM1   CM   CC    108.73  3.000
 0PO  C61   N11  C21   112.79  3.000
 0PO  C61   N11  CM    111.72  3.000
 0PO  C21   N11  CM    113.29  3.000
 0PO  H2    C21  CD    109.40  3.000
 0PO  H2    C21  C31   107.97  3.000
 0PO  CD    C21  C31   107.54  3.000
 0PO  H2    C21  N11   110.96  3.000
 0PO  CD    C21  N11   109.42  3.000
 0PO  C31   C21  N11   111.48  3.000
 0PO  H32   C31  H31   107.76  3.000
 0PO  H32   C31  C41   110.74  3.000
 0PO  H31   C31  C41   109.41  3.000
 0PO  H32   C31  C21   108.73  3.000
 0PO  H31   C31  C21   108.77  3.000
 0PO  C41   C31  C21   111.35  3.000
 0PO  H41   C41  S     107.69  3.000
 0PO  S     C41  C51   113.23  3.000
 0PO  H41   C41  C51   109.55  3.000
 0PO  S     C41  C31   107.75  3.000
 0PO  H41   C41  C31   109.61  3.000
 0PO  C51   C41  C31   108.95  3.000
 0PO  H52   C51  H51   107.56  3.000
 0PO  H52   C51  C61   108.66  3.000
 0PO  H51   C51  C61   110.14  3.000
 0PO  H52   C51  C41   111.50  3.000
 0PO  H51   C51  C41   109.49  3.000
 0PO  C61   C51  C41   109.47  3.000
 0PO  H62   C61  H61   106.59  3.000
 0PO  H62   C61  C51   109.22  3.000
 0PO  H61   C61  C51   108.90  3.000
 0PO  H62   C61  N11   108.20  3.000
 0PO  H61   C61  N11   111.66  3.000
 0PO  C51   C61  N11   112.09  3.000
 0PO  N3    CD   O2    124.43  3.000
 0PO  N3    CD   C21   114.80  3.000
 0PO  O2    CD   C21   120.77  3.000
 0PO  C62   N12  C22   117.86  3.000
 0PO  H21   C22  C32   119.53  3.000
 0PO  H21   C22  N12   116.49  3.000
 0PO  C32   C22  N12   123.98  3.000
 0PO  CE    C32  C42   121.81  3.000
 0PO  CE    C32  C22   120.76  3.000
 0PO  C42   C32  C22   117.39  3.000
 0PO  H42   C42  C52   120.49  3.000
 0PO  H42   C42  C32   120.34  3.000
 0PO  C52   C42  C32   119.17  3.000
 0PO  H53   C52  C62   120.32  3.000
 0PO  H53   C52  C42   121.18  3.000
 0PO  C62   C52  C42   118.50  3.000
 0PO  H63   C62  C52   120.27  3.000
 0PO  H63   C62  N12   116.63  3.000
 0PO  C52   C62  N12   123.10  3.000
 0PO  CE    S    C41   101.20  3.000
 0PO  HN    N3   C1'   116.28  3.000
 0PO  HN    N3   CD    116.90  3.000
 0PO  C1'   N3   CD    126.82  3.000
 0PO  C4'   C1'  C3'   109.28  3.000
 0PO  C4'   C1'  C2'   110.78  3.000
 0PO  C3'   C1'  C2'   109.06  3.000
 0PO  C4'   C1'  N3    110.57  3.000
 0PO  C3'   C1'  N3    106.03  3.000
 0PO  C2'   C1'  N3    110.99  3.000
 0PO  H2'3  C2'  H2'2  107.97  3.000
 0PO  H2'3  C2'  H2'1  108.12  3.000
 0PO  H2'2  C2'  H2'1  107.64  3.000
 0PO  H2'3  C2'  C1'   112.18  3.000
 0PO  H2'2  C2'  C1'   109.61  3.000
 0PO  H2'1  C2'  C1'   111.17  3.000
 0PO  H3'3  C3'  H3'2  107.81  3.000
 0PO  H3'3  C3'  H3'1  108.24  3.000
 0PO  H3'2  C3'  H3'1  107.76  3.000
 0PO  H3'3  C3'  C1'   111.35  3.000
 0PO  H3'2  C3'  C1'   110.08  3.000
 0PO  H3'1  C3'  C1'   111.46  3.000
 0PO  H4'3  C4'  H4'2  107.81  3.000
 0PO  H4'3  C4'  H4'1  108.37  3.000
 0PO  H4'2  C4'  H4'1  107.97  3.000
 0PO  H4'3  C4'  C1'   110.84  3.000
 0PO  H4'2  C4'  C1'   109.82  3.000
 0PO  H4'1  C4'  C1'   111.90  3.000
 0PO  H2A   CE   H11   108.23  3.000
 0PO  H2A   CE   S     109.13  3.000
 0PO  H11   CE   S     109.81  3.000
 0PO  H2A   CE   C32   111.10  3.000
 0PO  H11   CE   C32   110.70  3.000
 0PO  S     CE   C32   107.85  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
 0PO  CONST_01  C4    C3   C2   N1      0.00   0.0  0
 0PO  CONST_02  C7    C8   C10  N1    180.00   0.0  0
 0PO  CONST_03  C4    C9   C10  N1      0.00   0.0  0
 0PO  CONST_04  C5    C9   C10  N1    180.00   0.0  0
 0PO  CONST_05  C8    C10  N1   C2    180.00   0.0  0
 0PO  CONST_06  C9    C10  N1   C2      0.00   0.0  0
 0PO  CONST_07  C9    C4   C3   C2      0.00   0.0  0
 0PO  CONST_08  C10   N1   C2   C3      0.00   0.0  0
 0PO  CONST_09  C5    C9   C4   C3    180.00   0.0  0
 0PO  CONST_10  C10   C9   C4   C3      0.00   0.0  0
 0PO  CONST_11  C6    C5   C9   C4    180.00   0.0  0
 0PO  CONST_12  C8    C10  C9   C4    180.00   0.0  0
 0PO  CONST_13  C8    C7   C6   C5      0.00   0.0  0
 0PO  CONST_14  C8    C10  C9   C5      0.00   0.0  0
 0PO  CONST_15  C10   C9   C5   C6      0.00   0.0  0
 0PO  CONST_16  C10   C8   C7   C6      0.00   0.0  0
 0PO  CONST_17  C9    C5   C6   C7      0.00   0.0  0
 0PO  CONST_18  C9    C10  C8   C7      0.00   0.0  0
 0PO  CONST_19  CZ    CE1  CD1  CG      0.00   0.0  0
 0PO  CONST_20  CZ    CE2  CD2  CG      0.00   0.0  0
 0PO  CONST_21  CE2   CD2  CG   CD1     0.00   0.0  0
 0PO  CONST_22  CE2   CZ   CE1  CD1     0.00   0.0  0
 0PO  CONST_23  CE1   CD1  CG   CD2     0.00   0.0  0
 0PO  CONST_24  CE1   CZ   CE2  CD2     0.00   0.0  0
 0PO  CONST_25  C42   C32  C22  N12     0.00   0.0  0
 0PO  CONST_26  C42   C52  C62  N12     0.00   0.0  0
 0PO  CONST_27  C52   C62  N12  C22     0.00   0.0  0
 0PO  CONST_28  C52   C42  C32  C22     0.00   0.0  0
 0PO  CONST_29  C62   N12  C22  C32     0.00   0.0  0
 0PO  CONST_30  C62   C52  C42  C32     0.00   0.0  0
 0PO  CONST_31  C10   N1   C2   C     180.00   0.0  0
 0PO  CONST_32  C4    C3   C2   C     180.00   0.0  0
 0PO  CONST_33  CE1   CD1  CG   CB1   180.00   0.0  0
 0PO  CONST_34  CE2   CD2  CG   CB1   180.00   0.0  0
 0PO  CONST_35  CE    C32  C22  N12   180.00   0.0  0
 0PO  CONST_36  CE    C32  C42  C52   180.00   0.0  0
 0PO  CONST_37  H3    C3   C2   N1    180.00   0.0  0
 0PO  CONST_38  H8    C8   C10  N1      0.00   0.0  0
 0PO  CONST_39  H4    C4   C3   C2    180.00   0.0  0
 0PO  CONST_40  H5    C5   C9   C4      0.00   0.0  0
 0PO  CONST_41  H7    C7   C6   C5    180.00   0.0  0
 0PO  CONST_42  H6    C6   C7   C8    180.00   0.0  0
 0PO  CONST_43  HE1   CE1  CD1  CG    180.00   0.0  0
 0PO  CONST_44  HE2   CE2  CD2  CG    180.00   0.0  0
 0PO  CONST_45  HD2   CD2  CG   CD1   180.00   0.0  0
 0PO  CONST_46  HZ    CZ   CE1  CD1   180.00   0.0  0
 0PO  CONST_47  HD1   CD1  CG   CD2   180.00   0.0  0
 0PO  CONST_48  H53   C52  C62  N12   180.00   0.0  0
 0PO  CONST_49  H63   C62  N12  C22   180.00   0.0  0
 0PO  CONST_50  H42   C42  C32  C22   180.00   0.0  0
 0PO  CONST_51  H21   C22  C32  C42   180.00   0.0  0
 0PO  CONST_52  CA    N    C    C2    180.00   0.0  0
 0PO  CONST_53  C1'   N3   CD   C21   180.00   0.0  0
 0PO  CONST_54  H     N    C    C2      0.00   0.0  0
 0PO  CONST_55  HN    N3   CD   C21     0.00   0.0  0
 0PO  CONST_56  CA    N    C    O1      0.00   0.0  0
 0PO  CONST_57  CA1   N2   C1   CA    180.00   0.0  0
 0PO  CONST_58  CA1   N2   C1   O       0.00   0.0  0
 0PO  CONST_59  C1'   N3   CD   O2      0.00   0.0  0
 0PO  CONST_60  H1    N2   C1   CA      0.00   0.0  0
 0PO  Var_01    C41   C51  C61  N11    58.04  30.0  1
 0PO  Var_02    C51   C61  N11  C21   -56.74  30.0  1
 0PO  Var_03    N1    C2   C    O1    178.76  30.0  2
 0PO  Var_04    CD1   CG   CB1  CA1    96.31  30.0  2
 0PO  Var_05    C21   N11  CM   CC    114.20  30.0  3
 0PO  Var_06    C32   CE   S    C41  -177.80  30.0  1
 0PO  Var_07    S     CE   C32  C22    88.14  30.0  2
 0PO  Var_08    C2'   C1'  N3   CD     59.61  30.0  3
 0PO  Var_09    HG11  CG1  CB   CA     68.05  30.0  3
 0PO  Var_10    HG21  CG2  CB   CA     63.42  30.0  3
 0PO  Var_11    H2'1  C2'  C1'  N3     57.39  30.0  3
 0PO  Var_12    H3'1  C3'  C1'  N3     60.43  30.0  3
 0PO  Var_13    H4'1  C4'  C1'  N3     63.89  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
 0PO  chir_01  CA   N    C1   CB   positiv
 0PO  chir_02  CA1  N2   CC   CB1  positiv
 0PO  chir_03  CC   OXT  CA1  CM   negativ
 0PO  chir_04  C21  N11  C31  CD   negativ
 0PO  chir_05  C41  S    C51  C31  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
 0PO  plan-1  CB1  0.020
 0PO  plan-1  CG   0.020
 0PO  plan-1  CD1  0.020
 0PO  plan-1  CD2  0.020
 0PO  plan-1  CE1  0.020
 0PO  plan-1  CE2  0.020
 0PO  plan-1  CZ   0.020
 0PO  plan-1  HD1  0.020
 0PO  plan-1  HD2  0.020
 0PO  plan-1  HE1  0.020
 0PO  plan-1  HE2  0.020
 0PO  plan-1  HZ   0.020
 0PO  plan-2  N12  0.020
 0PO  plan-2  C22  0.020
 0PO  plan-2  C32  0.020
 0PO  plan-2  C42  0.020
 0PO  plan-2  C52  0.020
 0PO  plan-2  C62  0.020
 0PO  plan-2  H42  0.020
 0PO  plan-2  H53  0.020
 0PO  plan-2  H63  0.020
 0PO  plan-2  CE   0.020
 0PO  plan-2  H21  0.020
 0PO  plan-3  C    0.020
 0PO  plan-3  N1   0.020
 0PO  plan-3  C2   0.020
 0PO  plan-3  C3   0.020
 0PO  plan-3  C4   0.020
 0PO  plan-3  C5   0.020
 0PO  plan-3  C6   0.020
 0PO  plan-3  C7   0.020
 0PO  plan-3  C8   0.020
 0PO  plan-3  C9   0.020
 0PO  plan-3  C10  0.020
 0PO  plan-3  H3   0.020
 0PO  plan-3  H4   0.020
 0PO  plan-3  H5   0.020
 0PO  plan-3  H6   0.020
 0PO  plan-3  H7   0.020
 0PO  plan-3  H8   0.020
 0PO  plan-4  CA   0.020
 0PO  plan-4  C1   0.020
 0PO  plan-4  O    0.020
 0PO  plan-4  N2   0.020
 0PO  plan-4  CA1  0.020
 0PO  plan-4  H1   0.020
 0PO  plan-5  C21  0.020
 0PO  plan-5  CD   0.020
 0PO  plan-5  O2   0.020
 0PO  plan-5  N3   0.020
 0PO  plan-5  C1'  0.020
 0PO  plan-5  HN   0.020
 0PO  plan-6  C    0.020
 0PO  plan-6  O1   0.020
 0PO  plan-6  C2   0.020
 0PO  plan-6  N    0.020
 0PO  plan-6  CA   0.020
 0PO  plan-6  H    0.020

