# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:51:55 2022
#   Inital geometry file: a 202 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(O)=O
#
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
 0PN  0PN  'None                     '  peptide  79  40  .  2019-03-22  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_0PN
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
 0PN  C1    C  C      0   0.718   7.0703  22.4262  -12.8938
 0PN  O1    O  O      0  -0.493   6.4775  23.3828  -13.3463
 0PN  O2    O  O2     0  -0.452   6.3702  21.4829  -12.2574
 0PN  C2    C  CH2    0  -0.293   7.0036  20.3744  -11.6049
 0PN  C3    C  C      0   0.092   5.9292  19.6156  -10.8889
 0PN  C4    C  C1     0  -0.289   5.3389  18.5023  -11.4770
 0PN  C5    C  C1     0  -0.240   4.3143  17.8246  -10.8295
 0PN  C6    C  C1     0  -0.258   3.8698  18.2605   -9.5887
 0PN  C7    C  C1     0  -0.241   4.4561  19.3713   -8.9943
 0PN  C8    C  C1     0  -0.281   5.4807  20.0451   -9.6428
 0PN  N     N  NH1    0  -0.695   8.4091  22.2747  -12.9792
 0PN  CA    C  CH1    0  -0.172   9.2231  23.2296  -13.7079
 0PN  C     C  C      0   0.569   9.0111  24.6394  -13.1265
 0PN  O     O  O      0  -0.473   8.8435  25.6250  -13.8225
 0PN  CB    C  CH1    0  -0.241   9.0791  23.1730  -15.2384
 0PN  CG1   C  CH3    0  -0.662  10.2949  23.8147  -15.9044
 0PN  CG2   C  CH3    0  -0.659   8.9416  21.7328  -15.7256
 0PN  N1    N  NH1    0  -0.628   9.0844  24.6923  -11.7831
 0PN  CA1   C  CH1    0  -0.219   8.8247  25.8935  -11.0291
 0PN  C9    C  C      0   0.592   9.8506  26.0047   -9.9092
 0PN  O3    O  O      0  -0.499  10.1542  25.0234   -9.2384
 0PN  CB1   C  CH3    0  -0.646   7.4164  25.8993  -10.4351
 0PN  N2    N  NH1    0  -0.647  10.3390  27.2326   -9.6984
 0PN  CA2   C  CH1    0  -0.199  11.2248  27.5287   -8.5858
 0PN  CC    C  C      0   0.557  11.1888  29.0153   -8.2269
 0PN  O4    O  O      0  -0.474  11.0152  29.3654   -7.0711
 0PN  CB2   C  CH2    0  -0.471  12.6758  27.0816   -8.8546
 0PN  CG    C  CH2    0  -0.445  13.4973  26.8782   -7.5778
 0PN  CD    C  CH2    0  -0.349  13.4508  25.4407   -7.0687
 0PN  NE    N  NH1    0  -0.629  12.1066  24.9399   -6.8347
 0PN  CZ    C  C      0   0.798  11.3821  25.1417   -5.7389
 0PN  NH1   N  NH2    0  -0.815  10.0971  24.8006   -5.7468
 0PN  NH2   N  NC2    1  -0.806  11.9163  25.6480   -4.6371
 0PN  N3    N  NH1    0  -0.634  11.3779  29.8686   -9.2467
 0PN  CA3   C  CH1    0  -0.276  11.6396  31.2792   -9.0496
 0PN  CE    C  C      0   0.457  12.8798  31.5352   -8.1468
 0PN  O5    O  O      0  -0.606  12.9202  32.6713   -7.6074
 0PN  CB3   C  CH2    0  -0.153  10.3925  32.0529   -8.6009
 0PN  OG    O  OH1    0  -0.694  10.6316  33.4373   -8.6080
 0PN  OXT   O  OC    -1  -0.565  13.7382  30.6509   -8.0748
 0PN  H21   H  HCH2   0   0.260   7.4949  19.7313  -12.3406
 0PN  H22   H  HCH2   0   0.258   7.7536  20.7340  -10.8948
 0PN  H41   H  H      0   0.256   5.6849  18.1604  -12.4455
 0PN  H51   H  H      0   0.258   3.8641  16.9569  -11.2940
 0PN  H61   H  H      0   0.258   3.0718  17.7330   -9.0824
 0PN  H71   H  H      0   0.258   4.1160  19.7108   -8.0245
 0PN  H81   H  H      0   0.255   5.9390  20.9086   -9.1749
 0PN  H     H  HNH1   0   0.427   8.8554  21.4124  -12.7124
 0PN  HA    H  HCH1   0   0.290  10.2553  22.9490  -13.4694
 0PN  HB    H  HCH1   0   0.232   8.1841  23.7252  -15.5332
 0PN  HG11  H  HCH3   0   0.238  10.4433  24.8479  -15.5984
 0PN  HG12  H  HCH3   0   0.214  11.2037  23.2574  -15.6630
 0PN  HG13  H  HCH3   0   0.230  10.1835  23.8037  -16.9894
 0PN  HG21  H  HCH3   0   0.233   8.9296  21.7092  -16.8159
 0PN  HG22  H  HCH3   0   0.217   9.7834  21.1198  -15.3943
 0PN  HG23  H  HCH3   0   0.232   8.0242  21.2551  -15.3825
 0PN  H1    H  HNH1   0   0.398   9.1627  23.8305  -11.2635
 0PN  HA1   H  HCH1   0   0.280   8.9286  26.7383  -11.7097
 0PN  HB1   H  HCH3   0   0.235   7.2757  25.0581   -9.7558
 0PN  HB2   H  HCH3   0   0.242   7.2279  26.8210   -9.8844
 0PN  HB3   H  HCH3   0   0.250   6.6798  25.8230  -11.2337
 0PN  H2    H  HNH1   0   0.413  10.0148  27.9816  -10.2910
 0PN  HA2   H  HCH1   0   0.278  10.8342  27.0125   -7.7101
 0PN  HB21  H  HCH2   0   0.258  12.6617  26.1526   -9.4292
 0PN  HB31  H  HCH2   0   0.255  13.1645  27.8160   -9.4974
 0PN  HG2   H  HCH2   0   0.259  14.5451  27.1109   -7.7753
 0PN  HG3   H  HCH2   0   0.243  13.1795  27.5685   -6.7922
 0PN  HD2   H  HCH2   0   0.280  13.8936  24.7782   -7.8124
 0PN  HD3   H  HCH2   0   0.269  14.0587  25.3237   -6.1708
 0PN  HE    H  HNH1   0   0.429  11.5879  24.6695   -7.6625
 0PN  HH11  H  HNH2   0   0.430   9.5069  24.9770   -4.9511
 0PN  HH12  H  HNH2   0   0.425   9.6423  24.5275   -6.6025
 0PN  HH21  H  HNC2   0   0.440  12.8880  25.8977   -4.5773
 0PN  HH22  H  HNC2   0   0.435  11.3654  25.7704   -3.8038
 0PN  H3    H  HNH1   0   0.401  11.6655  29.4923  -10.1362
 0PN  HA3   H  HCH1   0   0.264  11.9020  31.6648  -10.0410
 0PN  HB22  H  HCH2   0   0.205   9.5757  31.8381   -9.2955
 0PN  HB32  H  HCH2   0   0.185  10.0733  31.7016   -7.6121
 0PN  HG    H  HOH1   0   0.433  11.4987  33.5000   -8.1504

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
 0PN  C1   O1    double    1.213  0.020  1.213
 0PN  C1   O2    single    1.336  0.020  1.336
 0PN  O2   C2    single    1.434  0.020  1.434
 0PN  C2   C3    single    1.498  0.020  1.498
 0PN  C2   H21   single    0.970  0.020  1.090
 0PN  C2   H22   single    0.970  0.020  1.090
 0PN  C3   C4    aromatic  1.391  0.020  1.391
 0PN  C3   C8    aromatic  1.392  0.020  1.392
 0PN  C4   C5    aromatic  1.389  0.020  1.389
 0PN  C4   H41   aromatic  0.930  0.020  1.080
 0PN  C5   C6    aromatic  1.388  0.020  1.388
 0PN  C5   H51   aromatic  0.930  0.020  1.080
 0PN  C6   C7    aromatic  1.390  0.020  1.390
 0PN  C6   H61   aromatic  0.930  0.020  1.080
 0PN  C7   C8    aromatic  1.387  0.020  1.387
 0PN  C7   H71   aromatic  0.930  0.020  1.080
 0PN  C8   H81   single    0.930  0.020  1.080
 0PN  N    CA    single    1.458  0.019  1.458
 0PN  N    H     single    0.860  0.020  0.860
 0PN  CA   C     single    1.525  0.021  1.525
 0PN  CA   CB    single    1.521  0.033  1.521
 0PN  CA   HA    single    0.970  0.020  0.970
 0PN  C    O     double    1.231  0.020  1.231
 0PN  CB   CG1   single    1.528  0.020  1.528
 0PN  CB   CG2   single    1.527  0.020  1.527
 0PN  CB   HB    single    0.970  0.020  1.090
 0PN  CG1  HG11  single    0.970  0.020  1.090
 0PN  CG1  HG12  single    0.970  0.020  1.090
 0PN  CG1  HG13  single    0.970  0.020  1.090
 0PN  CG2  HG21  single    0.970  0.020  1.090
 0PN  CG2  HG22  single    0.970  0.020  1.090
 0PN  CG2  HG23  single    0.970  0.020  1.090
 0PN  N1   CA1   single    1.442  0.020  1.442
 0PN  N1   H1    single    0.860  0.020  1.020
 0PN  CA1  C9    single    1.523  0.020  1.523
 0PN  CA1  CB1   single    1.528  0.020  1.528
 0PN  CA1  HA1   single    0.970  0.020  1.090
 0PN  C9   O3    double    1.227  0.020  1.227
 0PN  CB1  HB1   single    0.970  0.020  1.090
 0PN  CB1  HB2   single    0.970  0.020  1.090
 0PN  CB1  HB3   single    0.970  0.020  1.090
 0PN  N2   CA2   single    1.453  0.020  1.453
 0PN  N2   H2    single    0.860  0.020  1.020
 0PN  CA2  CC    single    1.530  0.020  1.530
 0PN  CA2  CB2   single    1.542  0.020  1.542
 0PN  CA2  HA2   single    0.970  0.020  1.090
 0PN  CC   O4    double    1.220  0.020  1.220
 0PN  CB2  CG    single    1.532  0.020  1.532
 0PN  CB2  HB21  single    0.970  0.020  1.090
 0PN  CB2  HB31  single    0.970  0.020  1.090
 0PN  CG   CD    single    1.526  0.020  1.526
 0PN  CG   HG2   single    0.970  0.020  1.090
 0PN  CG   HG3   single    0.970  0.020  1.090
 0PN  CD   NE    single    1.453  0.020  1.453
 0PN  CD   HD2   single    0.970  0.020  1.090
 0PN  CD   HD3   single    0.970  0.020  1.090
 0PN  NE   CZ    single    1.329  0.020  1.329
 0PN  NE   HE    single    0.890  0.020  1.040
 0PN  CZ   NH1   single    1.330  0.020  1.330
 0PN  CZ   NH2   double    1.325  0.020  1.325
 0PN  NH1  HH11  single    0.860  0.020  1.020
 0PN  NH1  HH12  single    0.860  0.020  1.020
 0PN  NH2  HH21  single    0.860  0.020  1.020
 0PN  NH2  HH22  single    0.860  0.020  1.020
 0PN  N3   CA3   single    1.448  0.020  1.448
 0PN  N3   H3    single    0.890  0.020  1.040
 0PN  CA3  CE    single    1.555  0.020  1.555
 0PN  CA3  CB3   single    1.535  0.020  1.535
 0PN  CA3  HA3   single    0.970  0.020  1.090
 0PN  CE   O5    deloc     1.258  0.020  1.258
 0PN  CE   OXT   deloc     1.235  0.020  1.235
 0PN  CB3  OG    single    1.405  0.020  1.405
 0PN  CB3  HB22  single    0.970  0.020  1.090
 0PN  CB3  HB32  single    0.970  0.020  1.090
 0PN  OG   HG    single    0.850  0.020  0.980
 0PN  C1   N     single    1.350  0.020  1.350
 0PN  C    N1    single    1.346  0.020  1.346
 0PN  C9   N2    single    1.338  0.020  1.338
 0PN  CC   N3    single    1.343  0.020  1.343

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
 0PN  N     C1   O2    118.07  3.000
 0PN  N     C1   O1    123.34  3.000
 0PN  O2    C1   O1    118.58  3.000
 0PN  C2    O2   C1    122.09  3.000
 0PN  H22   C2   H21   108.79  3.000
 0PN  H22   C2   C3    110.38  3.000
 0PN  H21   C2   C3    110.24  3.000
 0PN  H22   C2   O2    110.13  3.000
 0PN  H21   C2   O2    110.30  3.000
 0PN  C3    C2   O2    107.00  3.000
 0PN  C8    C3   C4    119.25  3.000
 0PN  C8    C3   C2    120.18  3.000
 0PN  C4    C3   C2    120.53  3.000
 0PN  H41   C4   C5    119.89  3.000
 0PN  H41   C4   C3    119.67  3.000
 0PN  C5    C4   C3    120.45  3.000
 0PN  H51   C5   C6    120.14  3.000
 0PN  H51   C5   C4    119.87  3.000
 0PN  C6    C5   C4    119.98  3.000
 0PN  H61   C6   C7    120.04  3.000
 0PN  H61   C6   C5    120.07  3.000
 0PN  C7    C6   C5    119.89  3.000
 0PN  H71   C7   C8    119.91  3.000
 0PN  H71   C7   C6    120.09  3.000
 0PN  C8    C7   C6    119.99  3.000
 0PN  H81   C8   C7    119.83  3.000
 0PN  H81   C8   C3    119.73  3.000
 0PN  C7    C8   C3    120.44  3.000
 0PN  H     N    CA    114.00  3.000
 0PN  H     N    C1    121.26  3.000
 0PN  CA    N    C1    120.95  3.000
 0PN  HA    CA   CB    109.00  3.000
 0PN  HA    CA   C     110.00  3.000
 0PN  CB    CA   C     110.50  1.500
 0PN  HA    CA   N     110.00  3.000
 0PN  CB    CA   N     110.40  1.500
 0PN  C     CA   N     111.00  2.800
 0PN  N1    C    O     123.07  3.000
 0PN  N1    C    CA    113.91  3.000
 0PN  O     C    CA    120.80  1.700
 0PN  HB    CB   CG2   108.48  3.000
 0PN  HB    CB   CG1   108.80  3.000
 0PN  CG2   CB   CG1   109.20  3.000
 0PN  HB    CB   CA    109.07  3.000
 0PN  CG2   CB   CA    111.14  3.000
 0PN  CG1   CB   CA    110.10  3.000
 0PN  HG13  CG1  HG12  107.43  3.000
 0PN  HG13  CG1  HG11  107.66  3.000
 0PN  HG12  CG1  HG11  107.98  3.000
 0PN  HG13  CG1  CB    110.37  3.000
 0PN  HG12  CG1  CB    110.57  3.000
 0PN  HG11  CG1  CB    112.64  3.000
 0PN  HG23  CG2  HG22  107.89  3.000
 0PN  HG23  CG2  HG21  107.22  3.000
 0PN  HG22  CG2  HG21  107.42  3.000
 0PN  HG23  CG2  CB    112.89  3.000
 0PN  HG22  CG2  CB    111.29  3.000
 0PN  HG21  CG2  CB    109.90  3.000
 0PN  H1    N1   CA1   117.14  3.000
 0PN  H1    N1   C     118.96  3.000
 0PN  CA1   N1   C     123.01  3.000
 0PN  HA1   CA1  CB1   109.13  3.000
 0PN  HA1   CA1  C9    109.78  3.000
 0PN  CB1   CA1  C9    109.56  3.000
 0PN  HA1   CA1  N1    107.58  3.000
 0PN  CB1   CA1  N1    111.86  3.000
 0PN  C9    CA1  N1    108.91  3.000
 0PN  N2    C9   O3    123.88  3.000
 0PN  N2    C9   CA1   115.39  3.000
 0PN  O3    C9   CA1   120.69  3.000
 0PN  HB3   CB1  HB2   108.22  3.000
 0PN  HB3   CB1  HB1   108.39  3.000
 0PN  HB2   CB1  HB1   108.38  3.000
 0PN  HB3   CB1  CA1   109.75  3.000
 0PN  HB2   CB1  CA1   111.03  3.000
 0PN  HB1   CB1  CA1   110.99  3.000
 0PN  H2    N2   CA2   119.65  3.000
 0PN  H2    N2   C9    118.13  3.000
 0PN  CA2   N2   C9    122.02  3.000
 0PN  HA2   CA2  CB2   109.90  3.000
 0PN  HA2   CA2  CC    105.28  3.000
 0PN  CB2   CA2  CC    110.17  3.000
 0PN  HA2   CA2  N2    107.50  3.000
 0PN  CB2   CA2  N2    112.41  3.000
 0PN  CC    CA2  N2    111.31  3.000
 0PN  N3    CC   O4    123.84  3.000
 0PN  N3    CC   CA2   115.85  3.000
 0PN  O4    CC   CA2   120.30  3.000
 0PN  HB31  CB2  HB21  105.55  3.000
 0PN  HB31  CB2  CG    109.88  3.000
 0PN  HB21  CB2  CG    109.42  3.000
 0PN  HB31  CB2  CA2   109.20  3.000
 0PN  HB21  CB2  CA2   109.04  3.000
 0PN  CG    CB2  CA2   113.44  3.000
 0PN  HG3   CG   HG2   105.93  3.000
 0PN  HG3   CG   CD    110.27  3.000
 0PN  HG2   CG   CD    106.89  3.000
 0PN  HG3   CG   CB2   111.05  3.000
 0PN  HG2   CG   CB2   109.62  3.000
 0PN  CD    CG   CB2   112.76  3.000
 0PN  HD3   CD   HD2   105.67  3.000
 0PN  HD3   CD   NE    110.24  3.000
 0PN  HD2   CD   NE    106.03  3.000
 0PN  HD3   CD   CG    111.02  3.000
 0PN  HD2   CD   CG    109.43  3.000
 0PN  NE    CD   CG    113.99  3.000
 0PN  HE    NE   CZ    115.77  3.000
 0PN  HE    NE   CD    115.71  3.000
 0PN  CZ    NE   CD    125.78  3.000
 0PN  NH2   CZ   NH1   119.51  3.000
 0PN  NH2   CZ   NE    121.59  3.000
 0PN  NH1   CZ   NE    118.89  3.000
 0PN  HH12  NH1  HH11  117.04  3.000
 0PN  HH12  NH1  CZ    120.74  3.000
 0PN  HH11  NH1  CZ    121.15  3.000
 0PN  HH22  NH2  HH21  116.73  3.000
 0PN  HH22  NH2  CZ    120.95  3.000
 0PN  HH21  NH2  CZ    122.29  3.000
 0PN  H3    N3   CA3   115.61  3.000
 0PN  H3    N3   CC    118.23  3.000
 0PN  CA3   N3   CC    122.75  3.000
 0PN  HA3   CA3  CB3   106.36  3.000
 0PN  HA3   CA3  CE    106.05  3.000
 0PN  CB3   CA3  CE    113.28  3.000
 0PN  HA3   CA3  N3    105.25  3.000
 0PN  CB3   CA3  N3    112.58  3.000
 0PN  CE    CA3  N3    112.55  3.000
 0PN  OXT   CE   O5    126.83  3.000
 0PN  OXT   CE   CA3   118.06  3.000
 0PN  O5    CE   CA3   115.03  3.000
 0PN  HB32  CB3  HB22  107.00  3.000
 0PN  HB32  CB3  OG    111.70  3.000
 0PN  HB22  CB3  OG    108.51  3.000
 0PN  HB32  CB3  CA3   109.79  3.000
 0PN  HB22  CB3  CA3   108.79  3.000
 0PN  OG    CB3  CA3   110.91  3.000
 0PN  HG    OG   CB3   102.17  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
 0PN  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 0PN  CONST_02  C6    C7   C8   C3      0.00   0.0  0
 0PN  CONST_03  C7    C8   C3   C4      0.00   0.0  0
 0PN  CONST_04  C7    C6   C5   C4      0.00   0.0  0
 0PN  CONST_05  C8    C3   C4   C5      0.00   0.0  0
 0PN  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 0PN  CONST_07  C5    C4   C3   C2    180.00   0.0  0
 0PN  CONST_08  C7    C8   C3   C2    180.00   0.0  0
 0PN  CONST_09  H51   C5   C4   C3    180.00   0.0  0
 0PN  CONST_10  H71   C7   C8   C3    180.00   0.0  0
 0PN  CONST_11  H61   C6   C5   C4    180.00   0.0  0
 0PN  CONST_12  H41   C4   C5   C6    180.00   0.0  0
 0PN  CONST_13  H81   C8   C3   C4    180.00   0.0  0
 0PN  CONST_14  CA1   N1   C    CA    180.00   0.0  0
 0PN  CONST_15  CA1   N1   C    O       0.00   0.0  0
 0PN  CONST_16  CA2   N2   C9   CA1   180.00   0.0  0
 0PN  CONST_17  CA2   N2   C9   O3      0.00   0.0  0
 0PN  CONST_18  CA3   N3   CC   CA2   180.00   0.0  0
 0PN  CONST_19  CA3   N3   CC   O4      0.00   0.0  0
 0PN  CONST_20  NH1   CZ   NE   CD    180.00   0.0  0
 0PN  CONST_21  NH2   CZ   NE   CD      0.00   0.0  0
 0PN  CONST_22  H1    N1   C    CA      0.00   0.0  0
 0PN  CONST_23  H2    N2   C9   CA1     0.00   0.0  0
 0PN  CONST_24  H3    N3   CC   CA2     0.00   0.0  0
 0PN  CONST_25  HH11  NH1  CZ   NE    180.00   0.0  0
 0PN  CONST_26  HH12  NH1  CZ   NE      0.00   0.0  0
 0PN  CONST_27  HH21  NH2  CZ   NE      0.00   0.0  0
 0PN  CONST_28  HH22  NH2  CZ   NE    180.00   0.0  0
 0PN  CONST_29  HE    NE   CZ   NH1     0.00   0.0  0
 0PN  Var_01    C4    C3   C2   O2     96.31  30.0  2
 0PN  Var_02    C3    C2   O2   C1    174.22  30.0  3
 0PN  Var_03    CA    N    C1   O1     -4.01  30.0  2
 0PN  Var_04    N     C1   O2   C2      3.76  30.0  1
 0PN  Var_05    CD    CG   CB2  CA2    92.20  30.0  3
 0PN  Var_06    NE    CD   CG   CB2   -55.82  30.0  3
 0PN  Var_07    CZ    NE   CD   CG    -83.11  30.0  3
 0PN  Var_08    HG11  CG1  CB   CA    -57.95  30.0  3
 0PN  Var_09    HG21  CG2  CB   CA   -175.02  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
 0PN  chir_01  CA   N   C    CB   positiv
 0PN  chir_02  CA1  N1  C9   CB1  positiv
 0PN  chir_03  CA2  N2  CB2  CC   negativ
 0PN  chir_04  CA3  N3  CB3  CE   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
 0PN  plan-1  C2    0.020
 0PN  plan-1  C3    0.020
 0PN  plan-1  C4    0.020
 0PN  plan-1  C5    0.020
 0PN  plan-1  C6    0.020
 0PN  plan-1  C7    0.020
 0PN  plan-1  C8    0.020
 0PN  plan-1  H41   0.020
 0PN  plan-1  H51   0.020
 0PN  plan-1  H61   0.020
 0PN  plan-1  H71   0.020
 0PN  plan-1  H81   0.020
 0PN  plan-2  CA3   0.020
 0PN  plan-2  CE    0.020
 0PN  plan-2  O5    0.020
 0PN  plan-2  OXT   0.020
 0PN  plan-3  C1    0.020
 0PN  plan-3  O1    0.020
 0PN  plan-3  O2    0.020
 0PN  plan-3  N     0.020
 0PN  plan-4  CA    0.020
 0PN  plan-4  C     0.020
 0PN  plan-4  O     0.020
 0PN  plan-4  N1    0.020
 0PN  plan-4  CA1   0.020
 0PN  plan-4  H1    0.020
 0PN  plan-5  CA1   0.020
 0PN  plan-5  C9    0.020
 0PN  plan-5  O3    0.020
 0PN  plan-5  N2    0.020
 0PN  plan-5  CA2   0.020
 0PN  plan-5  H2    0.020
 0PN  plan-6  CA2   0.020
 0PN  plan-6  CC    0.020
 0PN  plan-6  O4    0.020
 0PN  plan-6  N3    0.020
 0PN  plan-6  CA3   0.020
 0PN  plan-6  H3    0.020
 0PN  plan-7  CD    0.020
 0PN  plan-7  NE    0.020
 0PN  plan-7  CZ    0.020
 0PN  plan-7  NH1   0.020
 0PN  plan-7  NH2   0.020
 0PN  plan-7  HE    0.020
 0PN  plan-7  HH11  0.020
 0PN  plan-7  HH12  0.020
 0PN  plan-7  HH21  0.020
 0PN  plan-7  HH22  0.020

