# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 23:52:11 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: (2R)-2-tert-butyl-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]-N~4~-(pentan-3-yl)butanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)[C@@H](C)O)C(C)(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
 0PP  0PP  (2R)-2-tert-butyl-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]-N~4~-(pentan-3-yl)butanediamide  peptide  99  48  .  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_0PP
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
 0PP  C     C  C     0   0.554    4.4855   1.1270   1.2069
 0PP  O     O  O     0  -0.484    3.6511   1.3292   2.0795
 0PP  N1    N  N     0  -0.462    6.5466   0.1408   0.4826
 0PP  C2    C  CR6   0   0.108    5.7114   0.2996   1.4736
 0PP  C3    C  CR16  0  -0.289    5.8885  -0.2811   2.7459
 0PP  C4    C  CR16  0  -0.189    6.9854  -1.0693   2.9497
 0PP  C5    C  CR16  0  -0.316    9.0459  -2.0952   2.0191
 0PP  C6    C  CR16  0  -0.247    9.8890  -2.2618   0.9550
 0PP  C7    C  CR16  0  -0.258    9.6224  -1.6239  -0.2768
 0PP  C8    C  CR16  0  -0.290    8.5200  -0.8287  -0.4259
 0PP  C4A   C  CR66  0   0.090    7.8980  -1.2810   1.8948
 0PP  C8A   C  CR66  0   0.221    7.6317  -0.6398   0.6577
 0PP  N     N  NH1   0  -0.631    4.4075   1.6004  -0.0399
 0PP  CA    C  CH1   0  -0.263    3.3279   2.4248  -0.5242
 0PP  C1    C  C     0   0.616    2.2547   1.5266  -1.1513
 0PP  O1    O  O     0  -0.499    2.1825   1.3619  -2.3641
 0PP  CB    C  CH1   0   0.026    3.8586   3.4589  -1.5262
 0PP  OG1   O  OH1   0  -0.680    4.5489   2.8316  -2.5839
 0PP  CG2   C  CH3   0  -0.676    4.8029   4.4401  -0.8591
 0PP  N2    N  NH1   0  -0.629    1.4389   0.9401  -0.2681
 0PP  CA1   C  CH1   0  -0.104    0.4547  -0.0631  -0.6123
 0PP  C9    C  CH1   0  -0.003   -0.9385   0.4223  -0.1889
 0PP  OXT   O  OH1   0  -0.662   -1.0124   0.7031   1.1921
 0PP  CB1   C  CH2   0  -0.552    0.8438  -1.4222  -0.0148
 0PP  CG    C  CR6   0   0.161    2.2375  -1.8514  -0.3854
 0PP  CD1   C  CR16  0  -0.327    3.2020  -2.0578   0.5962
 0PP  CD2   C  CR16  0  -0.290    2.5882  -2.0685  -1.7165
 0PP  CE1   C  CR16  0  -0.228    4.4819  -2.4809   0.2619
 0PP  CE2   C  CR16  0  -0.243    3.8697  -2.4769  -2.0558
 0PP  CZ    C  CR16  0  -0.265    4.8225  -2.6859  -1.0662
 0PP  CM    C  CH2   0  -0.286   -2.0338  -0.5357  -0.6389
 0PP  N'    N  NH1   0  -0.639   -3.3369   0.0182  -0.3619
 0PP  C'    C  C     0   0.567   -4.4297  -0.2490  -1.0976
 0PP  O'    O  O     0  -0.499   -4.3978  -0.9851  -2.0761
 0PP  C2'   C  CH1   0  -0.330   -5.7079   0.4208  -0.6216
 0PP  CT1   C  CT    0  -0.082   -6.0459   1.6888  -1.4604
 0PP  CT2   C  CH3   0  -0.645   -6.2631   1.3853  -2.9445
 0PP  CT3   C  CH3   0  -0.657   -7.3222   2.3212  -0.8972
 0PP  CT4   C  CH3   0  -0.649   -4.9101   2.7082  -1.3349
 0PP  C1'   C  CH2   0  -0.602   -6.8361  -0.6163  -0.5805
 0PP  CC    C  C     0   0.563   -7.8094  -0.4233   0.5697
 0PP  O2    O  O     0  -0.496   -7.4479  -0.0106   1.6639
 0PP  N3    N  NH1   0  -0.629   -9.0697  -0.8008   0.2995
 0PP  C31   C  CH1   0  -0.086  -10.1571  -0.8433   1.2601
 0PP  C41   C  CH2   0  -0.419  -11.3897  -0.1402   0.6930
 0PP  C51   C  CH3   0  -0.670  -11.1672   1.3312   0.3765
 0PP  C21   C  CH2   0  -0.405  -10.4752  -2.2836   1.6659
 0PP  C11   C  CH3   0  -0.666   -9.3084  -3.0138   2.3142
 0PP  H3    H  HCR6  0   0.273    5.1660  -0.1097   3.5304
 0PP  H4    H  HCR6  0   0.276    7.1583  -1.5383   3.9105
 0PP  H5    H  HCR6  0   0.266    9.2469  -2.5839   2.9645
 0PP  H6    H  HCR6  0   0.268   10.7670  -2.8865   1.0516
 0PP  H7    H  HCR6  0   0.268   10.2999  -1.7698  -1.1077
 0PP  H8    H  HCR6  0   0.266    8.3037  -0.3358  -1.3650
 0PP  H     H  HNH1  0   0.403    5.1329   1.3216  -0.6875
 0PP  HA    H  HCH1  0   0.287    2.8929   2.9592   0.3239
 0PP  HB    H  HCH1  0   0.227    2.9890   4.0167  -1.9001
 0PP  HG1   H  HOH1  0   0.450    3.9119   2.2459  -3.0154
 0PP  HG21  H  HCH3  0   0.229    5.6753   3.9373  -0.4398
 0PP  HG22  H  HCH3  0   0.243    5.1504   5.1825  -1.5779
 0PP  HG23  H  HCH3  0   0.232    4.2964   4.9711  -0.0530
 0PP  H1    H  HNH1  0   0.397    1.5860   1.1326   0.7123
 0PP  HA1   H  HCH1  0   0.271    0.4491  -0.1441  -1.7000
 0PP  HC    H  HCH1  0   0.258   -1.1071   1.3817  -0.6883
 0PP  HOR   H  HOH1  0   0.453   -1.0050  -0.1222   1.6899
 0PP  HB2   H  HCH2  0   0.245    0.7615  -1.3914   1.0757
 0PP  HB3   H  HCH2  0   0.270    0.1286  -2.1738  -0.3587
 0PP  HD1   H  HCR6  0   0.245    2.9481  -1.8903   1.6365
 0PP  HD2   H  HCR6  0   0.243    1.8513  -1.9269  -2.4981
 0PP  HE1   H  HCR6  0   0.251    5.2138  -2.6448   1.0433
 0PP  HE2   H  HCR6  0   0.250    4.1248  -2.6372  -3.0957
 0PP  HZ    H  HCR6  0   0.246    5.8228  -3.0043  -1.3306
 0PP  HM2   H  HCH2  0   0.258   -1.9398  -0.7073  -1.7115
 0PP  HM3   H  HCH2  0   0.245   -1.9219  -1.5108  -0.1497
 0PP  HN'2  H  HNH1  0   0.396   -3.4416   0.5566   0.4836
 0PP  H2'   H  HCH1  0   0.260   -5.5453   0.7684   0.4033
 0PP  HT21  H  HCH3  0   0.225   -7.0406   0.6373  -3.1101
 0PP  HT22  H  HCH3  0   0.224   -6.5795   2.2949  -3.4591
 0PP  HT23  H  HCH3  0   0.231   -5.3547   1.0343  -3.4321
 0PP  HT31  H  HCH3  0   0.228   -7.2274   2.5436   0.1669
 0PP  HT32  H  HCH3  0   0.234   -7.5391   3.2573  -1.4158
 0PP  HT33  H  HCH3  0   0.230   -8.1939   1.6773  -1.0281
 0PP  HT41  H  HCH3  0   0.230   -3.9891   2.3630  -1.8068
 0PP  HT42  H  HCH3  0   0.231   -5.1932   3.6421  -1.8244
 0PP  HT43  H  HCH3  0   0.225   -4.6853   2.9377  -0.2910
 0PP  H1'1  H  HCH2  0   0.262   -7.3660  -0.6632  -1.5326
 0PP  H1'2  H  HCH2  0   0.290   -6.4173  -1.6169  -0.4326
 0PP  HN    H  HNH1  0   0.391   -9.2729  -1.1390  -0.6289
 0PP  H31   H  HCH1  0   0.237   -9.8188  -0.2974   2.1438
 0PP  H41   H  HCH2  0   0.218  -11.7246  -0.6717  -0.2042
 0PP  H42   H  HCH2  0   0.229  -12.1968  -0.2383   1.4231
 0PP  H51   H  HCH3  0   0.232  -12.0894   1.8003   0.0329
 0PP  H52   H  HCH3  0   0.218  -10.8276   1.8779   1.2582
 0PP  H53   H  HCH3  0   0.228  -10.4193   1.4693  -0.4044
 0PP  H21   H  HCH2  0   0.223  -11.3195  -2.2592   2.3599
 0PP  H22   H  HCH2  0   0.215  -10.8203  -2.8358   0.7853
 0PP  H11   H  HCH3  0   0.219   -8.4633  -3.1131   1.6325
 0PP  H12   H  HCH3  0   0.220   -8.9595  -2.4865   3.2031
 0PP  H13   H  HCH3  0   0.231   -9.6012  -4.0191   2.6186

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
 0PP  O    C     double    1.231  0.020  1.231
 0PP  C    C2    single    1.503  0.020  1.503
 0PP  N1   C2    aromatic  1.306  0.020  1.306
 0PP  N1   C8A   aromatic  1.348  0.020  1.348
 0PP  C2   C3    aromatic  1.410  0.020  1.410
 0PP  C3   C4    aromatic  1.366  0.020  1.366
 0PP  C3   H3    single    0.930  0.020  1.080
 0PP  C4   C4A   aromatic  1.411  0.020  1.411
 0PP  C4   H4    single    0.930  0.020  1.080
 0PP  C4A  C5    aromatic  1.413  0.020  1.413
 0PP  C4A  C8A   aromatic  1.419  0.020  1.419
 0PP  C5   C6    aromatic  1.368  0.020  1.368
 0PP  C5   H5    single    0.930  0.020  1.080
 0PP  C6   C7    aromatic  1.413  0.020  1.413
 0PP  C6   H6    single    0.930  0.020  1.080
 0PP  C7   C8    aromatic  1.367  0.020  1.367
 0PP  C7   H7    single    0.930  0.020  1.080
 0PP  C8   C8A   aromatic  1.414  0.020  1.414
 0PP  C8   H8    single    0.930  0.020  1.080
 0PP  N    CA    single    1.458  0.019  1.458
 0PP  N    H     single    0.860  0.020  0.860
 0PP  CA   C1    single    1.533  0.020  1.533
 0PP  CA   CB    single    1.521  0.033  1.521
 0PP  CA   HA    single    0.970  0.020  0.970
 0PP  C1   O1    double    1.226  0.020  1.226
 0PP  CB   OG1   single    1.410  0.020  1.410
 0PP  CB   CG2   single    1.516  0.020  1.516
 0PP  CB   HB    single    0.970  0.020  1.090
 0PP  OG1  HG1   single    0.850  0.020  0.980
 0PP  CG2  HG21  single    0.970  0.020  1.090
 0PP  CG2  HG22  single    0.970  0.020  1.090
 0PP  CG2  HG23  single    0.970  0.020  1.090
 0PP  N2   CA1   single    1.447  0.020  1.447
 0PP  N2   H1    single    0.860  0.020  1.020
 0PP  CA1  C9    single    1.535  0.020  1.535
 0PP  CA1  CB1   single    1.535  0.020  1.535
 0PP  CA1  HA1   single    0.970  0.020  1.090
 0PP  C9   OXT   single    1.411  0.020  1.411
 0PP  C9   CM    single    1.523  0.020  1.523
 0PP  C9   HC    single    0.970  0.020  1.090
 0PP  OXT  HOR   single    0.850  0.020  0.980
 0PP  CB1  CG    single    1.505  0.020  1.505
 0PP  CB1  HB2   single    0.970  0.020  1.090
 0PP  CB1  HB3   single    0.970  0.020  1.090
 0PP  CG   CD1   aromatic  1.392  0.020  1.392
 0PP  CG   CD2   aromatic  1.393  0.020  1.393
 0PP  CD1  CE1   aromatic  1.389  0.020  1.389
 0PP  CD1  HD1   single    0.930  0.020  1.080
 0PP  CD2  CE2   aromatic  1.387  0.020  1.387
 0PP  CD2  HD2   single    0.930  0.020  1.080
 0PP  CE1  CZ    aromatic  1.386  0.020  1.386
 0PP  CE1  HE1   single    0.930  0.020  1.080
 0PP  CE2  CZ    aromatic  1.390  0.020  1.390
 0PP  CE2  HE2   single    0.930  0.020  1.080
 0PP  CZ   HZ    single    0.930  0.020  1.080
 0PP  CM   HM2   single    0.970  0.020  1.090
 0PP  CM   HM3   single    0.970  0.020  1.090
 0PP  N'   C'    single    1.344  0.020  1.344
 0PP  N'   HN'2  single    0.860  0.020  1.020
 0PP  C'   O'    double    1.225  0.020  1.225
 0PP  C'   C2'   single    1.520  0.020  1.520
 0PP  C2'  CT1   single    1.558  0.020  1.558
 0PP  C2'  C1'   single    1.533  0.020  1.533
 0PP  C2'  H2'   single    0.970  0.020  1.090
 0PP  CT1  CT2   single    1.530  0.020  1.530
 0PP  CT1  CT3   single    1.532  0.020  1.532
 0PP  CT1  CT4   single    1.531  0.020  1.531
 0PP  CT2  HT21  single    0.970  0.020  1.090
 0PP  CT2  HT22  single    0.970  0.020  1.090
 0PP  CT2  HT23  single    0.970  0.020  1.090
 0PP  CT3  HT31  single    0.970  0.020  1.090
 0PP  CT3  HT32  single    0.970  0.020  1.090
 0PP  CT3  HT33  single    0.970  0.020  1.090
 0PP  CT4  HT41  single    0.970  0.020  1.090
 0PP  CT4  HT42  single    0.970  0.020  1.090
 0PP  CT4  HT43  single    0.970  0.020  1.090
 0PP  C1'  CC    single    1.519  0.020  1.519
 0PP  C1'  H1'1  single    0.970  0.020  1.090
 0PP  C1'  H1'2  single    0.970  0.020  1.090
 0PP  CC   O2    double    1.224  0.020  1.224
 0PP  CC   N3    single    1.343  0.020  1.343
 0PP  N3   C31   single    1.452  0.020  1.452
 0PP  N3   HN    single    0.860  0.020  1.020
 0PP  C31  C41   single    1.528  0.020  1.528
 0PP  C31  C21   single    1.530  0.020  1.530
 0PP  C31  H31   single    0.970  0.020  1.090
 0PP  C41  C51   single    1.521  0.020  1.521
 0PP  C41  H41   single    0.970  0.020  1.090
 0PP  C41  H42   single    0.970  0.020  1.090
 0PP  C51  H51   single    0.970  0.020  1.090
 0PP  C51  H52   single    0.970  0.020  1.090
 0PP  C51  H53   single    0.970  0.020  1.090
 0PP  C21  C11   single    1.522  0.020  1.522
 0PP  C21  H21   single    0.970  0.020  1.090
 0PP  C21  H22   single    0.970  0.020  1.090
 0PP  C11  H11   single    0.970  0.020  1.090
 0PP  C11  H12   single    0.970  0.020  1.090
 0PP  C11  H13   single    0.970  0.020  1.090
 0PP  C    N     single    1.336  0.020  1.336
 0PP  C1   N2    single    1.338  0.020  1.338
 0PP  CM   N'    single    1.443  0.020  1.443

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
 0PP  N     C    C2    114.10  3.000
 0PP  N     C    O     124.53  3.000
 0PP  C2    C    O     121.36  3.000
 0PP  C8A   N1   C2    119.12  3.000
 0PP  C3    C2   N1    123.68  3.000
 0PP  C3    C2   C     119.31  3.000
 0PP  N1    C2   C     117.00  3.000
 0PP  H3    C3   C4    121.35  3.000
 0PP  H3    C3   C2    120.40  3.000
 0PP  C4    C3   C2    118.25  3.000
 0PP  H4    C4   C4A   119.68  3.000
 0PP  H4    C4   C3    120.69  3.000
 0PP  C4A   C4   C3    119.63  3.000
 0PP  H5    C5   C4A   119.18  3.000
 0PP  H5    C5   C6    120.65  3.000
 0PP  C4A   C5   C6    120.17  3.000
 0PP  H6    C6   C7    119.46  3.000
 0PP  H6    C6   C5    120.07  3.000
 0PP  C7    C6   C5    120.47  3.000
 0PP  H7    C7   C8    119.97  3.000
 0PP  H7    C7   C6    119.38  3.000
 0PP  C8    C7   C6    120.66  3.000
 0PP  H8    C8   C8A   118.59  3.000
 0PP  H8    C8   C7    121.36  3.000
 0PP  C8A   C8   C7    120.04  3.000
 0PP  C8A   C4A  C5    119.32  3.000
 0PP  C8A   C4A  C4    117.57  3.000
 0PP  C5    C4A  C4    123.11  3.000
 0PP  C4A   C8A  C8    119.34  3.000
 0PP  C8    C8A  N1    118.91  3.000
 0PP  C4A   C8A  N1    121.74  3.000
 0PP  H     N    CA    114.00  3.000
 0PP  H     N    C     117.25  3.000
 0PP  CA    N    C     111.00  2.800
 0PP  HA    CA   CB    109.00  3.000
 0PP  HA    CA   C1    108.98  3.000
 0PP  CB    CA   C1    111.70  3.000
 0PP  HA    CA   N     110.00  3.000
 0PP  CB    CA   N     110.40  1.500
 0PP  C1    CA   N     109.05  3.000
 0PP  N2    C1   O1    123.93  3.000
 0PP  N2    C1   CA    114.43  3.000
 0PP  O1    C1   CA    121.63  3.000
 0PP  HB    CB   CG2   108.31  3.000
 0PP  HB    CB   OG1   110.98  3.000
 0PP  CG2   CB   OG1   108.24  3.000
 0PP  HB    CB   CA    106.89  3.000
 0PP  CG2   CB   CA    111.36  3.000
 0PP  OG1   CB   CA    111.05  3.000
 0PP  HG1   OG1  CB    106.36  3.000
 0PP  HG23  CG2  HG22  107.69  3.000
 0PP  HG23  CG2  HG21  108.17  3.000
 0PP  HG22  CG2  HG21  108.20  3.000
 0PP  HG23  CG2  CB    110.56  3.000
 0PP  HG22  CG2  CB    110.43  3.000
 0PP  HG21  CG2  CB    111.65  3.000
 0PP  H1    N2   CA1   117.53  3.000
 0PP  H1    N2   C1    117.93  3.000
 0PP  CA1   N2   C1    124.18  3.000
 0PP  HA1   CA1  CB1   108.89  3.000
 0PP  HA1   CA1  C9    107.09  3.000
 0PP  CB1   CA1  C9    113.75  3.000
 0PP  HA1   CA1  N2    107.00  3.000
 0PP  CB1   CA1  N2    110.42  3.000
 0PP  C9    CA1  N2    109.42  3.000
 0PP  HC    C9   CM    107.80  3.000
 0PP  HC    C9   OXT   105.31  3.000
 0PP  CM    C9   OXT   112.13  3.000
 0PP  HC    C9   CA1   106.92  3.000
 0PP  CM    C9   CA1   111.86  3.000
 0PP  OXT   C9   CA1   112.35  3.000
 0PP  HOR   OXT  C9    109.56  3.000
 0PP  HB3   CB1  HB2   106.48  3.000
 0PP  HB3   CB1  CG    109.42  3.000
 0PP  HB2   CB1  CG    108.86  3.000
 0PP  HB3   CB1  CA1   108.70  3.000
 0PP  HB2   CB1  CA1   110.12  3.000
 0PP  CG    CB1  CA1   113.05  3.000
 0PP  CD2   CG   CD1   118.44  3.000
 0PP  CD2   CG   CB1   120.85  3.000
 0PP  CD1   CG   CB1   120.70  3.000
 0PP  HD1   CD1  CE1   119.60  3.000
 0PP  HD1   CD1  CG    119.46  3.000
 0PP  CE1   CD1  CG    120.94  3.000
 0PP  HD2   CD2  CE2   119.36  3.000
 0PP  HD2   CD2  CG    119.84  3.000
 0PP  CE2   CD2  CG    120.80  3.000
 0PP  HE1   CE1  CZ    120.17  3.000
 0PP  HE1   CE1  CD1   119.69  3.000
 0PP  CZ    CE1  CD1   120.14  3.000
 0PP  HE2   CE2  CZ    120.02  3.000
 0PP  HE2   CE2  CD2   119.75  3.000
 0PP  CZ    CE2  CD2   120.23  3.000
 0PP  HZ    CZ   CE2   120.26  3.000
 0PP  HZ    CZ   CE1   120.30  3.000
 0PP  CE2   CZ   CE1   119.44  3.000
 0PP  HM3   CM   HM2   106.86  3.000
 0PP  HM3   CM   N'    110.36  3.000
 0PP  HM2   CM   N'    109.09  3.000
 0PP  N'    CM   C9    110.56  3.000
 0PP  HM3   CM   C9    110.74  3.000
 0PP  HM2   CM   C9    109.13  3.000
 0PP  HN'2  N'   C'    118.74  3.000
 0PP  HN'2  N'   CM    117.39  3.000
 0PP  C'    N'   CM    123.57  3.000
 0PP  C2'   C'   O'    122.48  3.000
 0PP  C2'   C'   N'    115.14  3.000
 0PP  O'    C'   N'    122.38  3.000
 0PP  H2'   C2'  C1'   107.41  3.000
 0PP  H2'   C2'  CT1   106.14  3.000
 0PP  C1'   C2'  CT1   113.92  3.000
 0PP  H2'   C2'  C'    107.96  3.000
 0PP  C1'   C2'  C'    109.23  3.000
 0PP  CT1   C2'  C'    111.88  3.000
 0PP  CT4   CT1  CT3   108.24  3.000
 0PP  CT4   CT1  CT2   108.47  3.000
 0PP  CT3   CT1  CT2   108.68  3.000
 0PP  CT4   CT1  C2'   109.69  3.000
 0PP  CT3   CT1  C2'   108.60  3.000
 0PP  CT2   CT1  C2'   113.06  3.000
 0PP  HT23  CT2  HT22  107.40  3.000
 0PP  HT23  CT2  HT21  107.78  3.000
 0PP  HT22  CT2  HT21  107.04  3.000
 0PP  HT23  CT2  CT1   112.32  3.000
 0PP  HT22  CT2  CT1   109.45  3.000
 0PP  HT21  CT2  CT1   112.59  3.000
 0PP  HT33  CT3  HT32  106.87  3.000
 0PP  HT33  CT3  HT31  107.85  3.000
 0PP  HT32  CT3  HT31  107.80  3.000
 0PP  HT33  CT3  CT1   112.19  3.000
 0PP  HT32  CT3  CT1   110.18  3.000
 0PP  HT31  CT3  CT1   111.73  3.000
 0PP  HT43  CT4  HT42  107.58  3.000
 0PP  HT43  CT4  HT41  107.83  3.000
 0PP  HT42  CT4  HT41  107.19  3.000
 0PP  HT43  CT4  CT1   111.77  3.000
 0PP  HT42  CT4  CT1   109.90  3.000
 0PP  HT41  CT4  CT1   112.34  3.000
 0PP  H1'2  C1'  H1'1  105.34  3.000
 0PP  H1'2  C1'  CC    105.01  3.000
 0PP  H1'1  C1'  CC    110.80  3.000
 0PP  H1'2  C1'  C2'   109.90  3.000
 0PP  H1'1  C1'  C2'   111.30  3.000
 0PP  CC    C1'  C2'   113.94  3.000
 0PP  N3    CC   O2    123.49  3.000
 0PP  N3    CC   C1'   114.41  3.000
 0PP  O2    CC   C1'   122.04  3.000
 0PP  HN    N3   C31   116.64  3.000
 0PP  HN    N3   CC    117.93  3.000
 0PP  C31   N3   CC    125.31  3.000
 0PP  H31   C31  C21   108.68  3.000
 0PP  H31   C31  C41   108.66  3.000
 0PP  C21   C31  C41   111.34  3.000
 0PP  H31   C31  N3    106.78  3.000
 0PP  C21   C31  N3    111.03  3.000
 0PP  C41   C31  N3    110.19  3.000
 0PP  H42   C41  H41   106.13  3.000
 0PP  H42   C41  C51   109.50  3.000
 0PP  H41   C41  C51   110.10  3.000
 0PP  H42   C41  C31   107.85  3.000
 0PP  H41   C41  C31   109.11  3.000
 0PP  C51   C41  C31   113.84  3.000
 0PP  H53   C51  H52   107.56  3.000
 0PP  H53   C51  H51   107.46  3.000
 0PP  H52   C51  H51   107.59  3.000
 0PP  H53   C51  C41   111.84  3.000
 0PP  H52   C51  C41   111.21  3.000
 0PP  H51   C51  C41   110.98  3.000
 0PP  H22   C21  H21   106.16  3.000
 0PP  H22   C21  C11   110.01  3.000
 0PP  H21   C21  C11   109.42  3.000
 0PP  H22   C21  C31   109.08  3.000
 0PP  H21   C21  C31   107.94  3.000
 0PP  C11   C21  C31   113.92  3.000
 0PP  H13   C11  H12   107.71  3.000
 0PP  H13   C11  H11   107.38  3.000
 0PP  H12   C11  H11   107.80  3.000
 0PP  H13   C11  C21   110.82  3.000
 0PP  H12   C11  C21   111.13  3.000
 0PP  H11   C11  C21   111.81  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
 0PP  CONST_01  C4    C3   C2   N1      0.00   0.0  0
 0PP  CONST_02  C4    C4A  C8A  N1      0.00   0.0  0
 0PP  CONST_03  C5    C4A  C8A  N1    180.00   0.0  0
 0PP  CONST_04  C7    C8   C8A  N1    180.00   0.0  0
 0PP  CONST_05  C4A   C8A  N1   C2      0.00   0.0  0
 0PP  CONST_06  C8    C8A  N1   C2    180.00   0.0  0
 0PP  CONST_07  C4A   C4   C3   C2      0.00   0.0  0
 0PP  CONST_08  C8A   N1   C2   C3      0.00   0.0  0
 0PP  CONST_09  C5    C4A  C4   C3    180.00   0.0  0
 0PP  CONST_10  C8A   C4A  C4   C3      0.00   0.0  0
 0PP  CONST_11  C6    C5   C4A  C4    180.00   0.0  0
 0PP  CONST_12  C8    C8A  C4A  C4    180.00   0.0  0
 0PP  CONST_13  C8    C8A  C4A  C5      0.00   0.0  0
 0PP  CONST_14  C8    C7   C6   C5      0.00   0.0  0
 0PP  CONST_15  C8A   C4A  C5   C6      0.00   0.0  0
 0PP  CONST_16  C8A   C8   C7   C6      0.00   0.0  0
 0PP  CONST_17  C4A   C5   C6   C7      0.00   0.0  0
 0PP  CONST_18  C4A   C8A  C8   C7      0.00   0.0  0
 0PP  CONST_19  CZ    CE1  CD1  CG      0.00   0.0  0
 0PP  CONST_20  CZ    CE2  CD2  CG      0.00   0.0  0
 0PP  CONST_21  CE2   CD2  CG   CD1     0.00   0.0  0
 0PP  CONST_22  CE2   CZ   CE1  CD1     0.00   0.0  0
 0PP  CONST_23  CE1   CD1  CG   CD2     0.00   0.0  0
 0PP  CONST_24  CE1   CZ   CE2  CD2     0.00   0.0  0
 0PP  CONST_25  C8A   N1   C2   C     180.00   0.0  0
 0PP  CONST_26  C4    C3   C2   C     180.00   0.0  0
 0PP  CONST_27  CE1   CD1  CG   CB1   180.00   0.0  0
 0PP  CONST_28  CE2   CD2  CG   CB1   180.00   0.0  0
 0PP  CONST_29  H3    C3   C2   N1    180.00   0.0  0
 0PP  CONST_30  H8    C8   C8A  N1      0.00   0.0  0
 0PP  CONST_31  H4    C4   C3   C2    180.00   0.0  0
 0PP  CONST_32  H5    C5   C4A  C4      0.00   0.0  0
 0PP  CONST_33  H7    C7   C6   C5    180.00   0.0  0
 0PP  CONST_34  H6    C6   C7   C8    180.00   0.0  0
 0PP  CONST_35  HE1   CE1  CD1  CG    180.00   0.0  0
 0PP  CONST_36  HE2   CE2  CD2  CG    180.00   0.0  0
 0PP  CONST_37  HD2   CD2  CG   CD1   180.00   0.0  0
 0PP  CONST_38  HZ    CZ   CE1  CD1   180.00   0.0  0
 0PP  CONST_39  HD1   CD1  CG   CD2   180.00   0.0  0
 0PP  CONST_40  CA    N    C    C2    180.00   0.0  0
 0PP  CONST_41  H     N    C    C2      0.00   0.0  0
 0PP  CONST_42  CA    N    C    O       0.00   0.0  0
 0PP  CONST_43  CA1   N2   C1   CA    180.00   0.0  0
 0PP  CONST_44  CA1   N2   C1   O1      0.00   0.0  0
 0PP  CONST_45  O'    C'   N'   CM      0.00   0.0  0
 0PP  CONST_46  C2'   C'   N'   CM    180.00   0.0  0
 0PP  CONST_47  C31   N3   CC   C1'   180.00   0.0  0
 0PP  CONST_48  C31   N3   CC   O2      0.00   0.0  0
 0PP  CONST_49  H1    N2   C1   CA      0.00   0.0  0
 0PP  CONST_50  HN'2  N'   C'   O'    180.00   0.0  0
 0PP  CONST_51  HN    N3   CC   C1'     0.00   0.0  0
 0PP  Var_01    N1    C2   C    O    -179.86  30.0  2
 0PP  Var_02    CD1   CG   CB1  CA1   118.85  30.0  2
 0PP  Var_03    C'    N'   CM   C9    150.22  30.0  3
 0PP  Var_04    O2    CC   C1'  C2'   -34.72  30.0  3
 0PP  Var_05    C41   C31  N3   CC    131.02  30.0  3
 0PP  Var_06    C51   C41  C31  N3    -61.08  30.0  3
 0PP  Var_07    C11   C21  C31  N3     60.21  30.0  3
 0PP  Var_08    HT21  CT2  CT1  C2'    56.24  30.0  3
 0PP  Var_09    HT31  CT3  CT1  C2'    55.69  30.0  3
 0PP  Var_10    HT41  CT4  CT1  C2'    67.31  30.0  3
 0PP  Var_11    H51   C51  C41  C31  -176.57  30.0  3
 0PP  Var_12    H11   C11  C21  C31   -62.49  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
 0PP  chir_01  CA   N    C1   CB   positiv
 0PP  chir_02  CB   OG1  CA   CG2  negativ
 0PP  chir_03  CA1  N2   C9   CB1  positiv
 0PP  chir_04  C9   OXT  CA1  CM   negativ
 0PP  chir_05  C2'  C'   CT1  C1'  negativ

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
 0PP  plan-1  CB1   0.020
 0PP  plan-1  CG    0.020
 0PP  plan-1  CD1   0.020
 0PP  plan-1  CD2   0.020
 0PP  plan-1  CE1   0.020
 0PP  plan-1  CE2   0.020
 0PP  plan-1  CZ    0.020
 0PP  plan-1  HD1   0.020
 0PP  plan-1  HD2   0.020
 0PP  plan-1  HE1   0.020
 0PP  plan-1  HE2   0.020
 0PP  plan-1  HZ    0.020
 0PP  plan-2  C     0.020
 0PP  plan-2  N1    0.020
 0PP  plan-2  C2    0.020
 0PP  plan-2  C3    0.020
 0PP  plan-2  C4    0.020
 0PP  plan-2  C5    0.020
 0PP  plan-2  C6    0.020
 0PP  plan-2  C7    0.020
 0PP  plan-2  C8    0.020
 0PP  plan-2  C4A   0.020
 0PP  plan-2  C8A   0.020
 0PP  plan-2  H3    0.020
 0PP  plan-2  H4    0.020
 0PP  plan-2  H5    0.020
 0PP  plan-2  H6    0.020
 0PP  plan-2  H7    0.020
 0PP  plan-2  H8    0.020
 0PP  plan-3  C     0.020
 0PP  plan-3  O     0.020
 0PP  plan-3  C2    0.020
 0PP  plan-3  N     0.020
 0PP  plan-3  CA    0.020
 0PP  plan-3  H     0.020
 0PP  plan-4  CA    0.020
 0PP  plan-4  C1    0.020
 0PP  plan-4  O1    0.020
 0PP  plan-4  N2    0.020
 0PP  plan-4  CA1   0.020
 0PP  plan-4  H1    0.020
 0PP  plan-5  CM    0.020
 0PP  plan-5  N'    0.020
 0PP  plan-5  C'    0.020
 0PP  plan-5  O'    0.020
 0PP  plan-5  C2'   0.020
 0PP  plan-5  HN'2  0.020
 0PP  plan-6  C1'   0.020
 0PP  plan-6  CC    0.020
 0PP  plan-6  O2    0.020
 0PP  plan-6  N3    0.020
 0PP  plan-6  C31   0.020
 0PP  plan-6  HN    0.020

