# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 12:00:36 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOB(OCC)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)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
 0ZX  0ZX  N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide  peptide  78  33  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0ZX
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
 0ZX  O1    O  O     0  -0.521    5.6000  -0.3370   1.8970
 0ZX  C     C  C     0   0.768    5.7324   0.0196   0.7428
 0ZX  O2    O  O2    0  -0.504    6.8779   0.0485   0.0627
 0ZX  CT    C  CT    0   0.189    8.1488  -0.3317   0.6550
 0ZX  C1    C  CH3   0  -0.672    8.1381  -1.7907   1.0979
 0ZX  C2    C  CH3   0  -0.658    9.1314  -0.1571  -0.4972
 0ZX  C3    C  CH3   0  -0.671    8.5163   0.6089   1.7962
 0ZX  N     N  NH1   0  -0.662    4.7138   0.4320  -0.0394
 0ZX  CA    C  CH1   0  -0.199    3.3773   0.5831   0.4757
 0ZX  C4    C  C     0   0.559    2.4026   0.5127  -0.6932
 0ZX  O     O  O     0  -0.490    2.7098   0.9011  -1.8106
 0ZX  CB    C  CH3   0  -0.650    3.1759   1.9067   1.2192
 0ZX  N1    N  NH1   0  -0.645    1.1865   0.0547  -0.3708
 0ZX  CA1   C  CH1   0  -0.168    0.0766   0.0240  -1.2947
 0ZX  C5    C  C     0   0.586   -1.1953   0.1742  -0.4772
 0ZX  O3    O  O     0  -0.501   -1.2967  -0.3151   0.6498
 0ZX  CB1   C  CH1   0  -0.240    0.0784  -1.2522  -2.1692
 0ZX  CG1   C  CH3   0  -0.669    0.0032  -2.5396  -1.3577
 0ZX  CG2   C  CH3   0  -0.677   -1.0026  -1.2081  -3.2426
 0ZX  N2    N  NH1   0  -0.621   -2.2043   0.8355  -1.0298
 0ZX  CA2   C  CH1   0  -0.320   -3.4358   1.0560  -0.2870
 0ZX  CB2   C  CH2   0  -0.454   -4.6444   0.9796  -1.2251
 0ZX  CG    C  CH2   0  -0.448   -5.9648   1.2270  -0.5059
 0ZX  CD    C  CH2   0  -0.424   -7.1523   1.2469  -1.4597
 0ZX  CE    C  CH2   0  -0.271   -8.4772   1.4493  -0.7415
 0ZX  NZ    N  NH2   0  -0.801   -9.5862   1.4555  -1.6856
 0ZX  B     B  B     0   0.624   -3.5253   0.0634   0.9915
 0ZX  OXT   O  O2    0  -0.448   -3.9695  -1.2282   0.9446
 0ZX  C11   C  CH2   0  -0.184   -4.0127  -2.0507  -0.2008
 0ZX  C21   C  CH3   0  -0.683   -3.6244  -3.4650   0.1730
 0ZX  O4    O  O2    0  -0.447   -3.5355   0.5447   2.2740
 0ZX  C31   C  CH2   0  -0.176   -3.0950   1.8409   2.6279
 0ZX  C51   C  CH3   0  -0.682   -2.8607   1.9007   4.1213
 0ZX  H11   H  HCH3  0   0.234    7.8170  -2.4421   0.2832
 0ZX  H12   H  HCH3  0   0.234    9.1508  -2.0853   1.3751
 0ZX  H13   H  HCH3  0   0.247    7.4924  -1.9638   1.9554
 0ZX  H21   H  HCH3  0   0.237    9.1487   0.8733  -0.8553
 0ZX  H22   H  HCH3  0   0.230   10.1372  -0.4136  -0.1651
 0ZX  H23   H  HCH3  0   0.237    8.8792  -0.8090  -1.3350
 0ZX  H31   H  HCH3  0   0.246    7.8484   0.5084   2.6488
 0ZX  H32   H  HCH3  0   0.234    9.5277   0.3839   2.1374
 0ZX  H33   H  HCH3  0   0.234    8.5039   1.6482   1.4635
 0ZX  H     H  HNH1  0   0.395    4.9086   0.8010  -0.9578
 0ZX  HA    H  HCH1  0   0.275    3.1784  -0.2407   1.1643
 0ZX  HB1   H  HCH3  0   0.238    2.1712   1.9737   1.6367
 0ZX  HB2   H  HCH3  0   0.250    3.8862   1.9834   2.0412
 0ZX  HB3   H  HCH3  0   0.236    3.3277   2.7545   0.5506
 0ZX  H1    H  HNH1  0   0.407    1.0212  -0.2899   0.5631
 0ZX  HA1   H  HCH1  0   0.287    0.1688   0.8822  -1.9661
 0ZX  HB    H  HCH1  0   0.252    1.0459  -1.2323  -2.6803
 0ZX  HG11  H  HCH3  0   0.228   -0.9618  -2.6578  -0.8632
 0ZX  HG12  H  HCH3  0   0.237    0.1356  -3.3993  -2.0156
 0ZX  HG13  H  HCH3  0   0.233    0.7790  -2.5915  -0.5932
 0ZX  HG21  H  HCH3  0   0.236   -0.9587  -0.2877  -3.8283
 0ZX  HG22  H  HCH3  0   0.245   -0.8749  -2.0416  -3.9331
 0ZX  HG23  H  HCH3  0   0.226   -2.0070  -1.2890  -2.8236
 0ZX  H2N   H  HNH1  0   0.399   -2.0701   1.3110  -1.9094
 0ZX  HA2   H  HCH1  0   0.251   -3.4048   2.0877   0.0859
 0ZX  H1B   H  HCH2  0   0.235   -4.5261   1.7300  -2.0149
 0ZX  H2B   H  HCH2  0   0.227   -4.6802   0.0118  -1.7314
 0ZX  H1G   H  HCH2  0   0.229   -6.1287   0.4506   0.2483
 0ZX  H2G   H  HCH2  0   0.218   -5.9171   2.1775   0.0366
 0ZX  H1D   H  HCH2  0   0.216   -7.0197   2.0396  -2.2020
 0ZX  H2D   H  HCH2  0   0.213   -7.1826   0.3022  -2.0152
 0ZX  H1E   H  HCH2  0   0.187   -8.5746   0.6849   0.0434
 0ZX  H2E   H  HCH2  0   0.211   -8.4604   2.4141  -0.2262
 0ZX  H1NZ  H  HNH2  0   0.336   -9.6680   0.5365  -2.1040
 0ZX  H2NZ  H  HNH2  0   0.345  -10.4536   1.6001  -1.1846
 0ZX  H111  H  HCH2  0   0.218   -5.0263  -2.0450  -0.6150
 0ZX  H211  H  HCH2  0   0.199   -3.3486  -1.6855  -0.9901
 0ZX  H121  H  HCH3  0   0.229   -3.6753  -4.1102  -0.7043
 0ZX  H221  H  HCH3  0   0.227   -2.6066  -3.5051   0.5631
 0ZX  H321  H  HCH3  0   0.235   -4.2959  -3.8736   0.9289
 0ZX  H131  H  HCH2  0   0.209   -2.1704   2.0980   2.1017
 0ZX  H231  H  HCH2  0   0.210   -3.8453   2.5872   2.3441
 0ZX  H15   H  HCH3  0   0.228   -3.7692   1.6648   4.6767
 0ZX  H25   H  HCH3  0   0.228   -2.0800   1.2041   4.4290
 0ZX  H35   H  HCH3  0   0.228   -2.5457   2.9045   4.4064

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
 0ZX  O1   C     double  1.215  0.020  1.215
 0ZX  C    O2    single  1.332  0.020  1.332
 0ZX  O2   CT    single  1.453  0.020  1.453
 0ZX  CT   C1    single  1.525  0.020  1.525
 0ZX  CT   C2    single  1.524  0.020  1.524
 0ZX  CT   C3    single  1.524  0.020  1.524
 0ZX  C1   H11   single  0.970  0.020  1.090
 0ZX  C1   H12   single  0.970  0.020  1.090
 0ZX  C1   H13   single  0.970  0.020  1.090
 0ZX  C2   H21   single  0.970  0.020  1.090
 0ZX  C2   H22   single  0.970  0.020  1.090
 0ZX  C2   H23   single  0.970  0.020  1.090
 0ZX  C3   H31   single  0.970  0.020  1.090
 0ZX  C3   H32   single  0.970  0.020  1.090
 0ZX  C3   H33   single  0.970  0.020  1.090
 0ZX  N    CA    single  1.458  0.019  1.458
 0ZX  N    H     single  0.860  0.020  0.860
 0ZX  CA   C4    single  1.524  0.020  1.524
 0ZX  CA   CB    single  1.521  0.033  1.521
 0ZX  CA   HA    single  0.970  0.020  0.970
 0ZX  C4   O     double  1.222  0.020  1.222
 0ZX  CB   HB1   single  0.970  0.020  1.090
 0ZX  CB   HB2   single  0.970  0.020  1.090
 0ZX  CB   HB3   single  0.970  0.020  1.090
 0ZX  N1   CA1   single  1.444  0.020  1.444
 0ZX  N1   H1    single  0.860  0.020  1.020
 0ZX  CA1  C5    single  1.519  0.020  1.519
 0ZX  CA1  CB1   single  1.547  0.020  1.547
 0ZX  CA1  HA1   single  0.970  0.020  1.090
 0ZX  C5   O3    double  1.233  0.020  1.233
 0ZX  CB1  CG1   single  1.524  0.020  1.524
 0ZX  CB1  CG2   single  1.524  0.020  1.524
 0ZX  CB1  HB    single  0.970  0.020  1.090
 0ZX  CG1  HG11  single  0.970  0.020  1.090
 0ZX  CG1  HG12  single  0.970  0.020  1.090
 0ZX  CG1  HG13  single  0.970  0.020  1.090
 0ZX  CG2  HG21  single  0.970  0.020  1.090
 0ZX  CG2  HG22  single  0.970  0.020  1.090
 0ZX  CG2  HG23  single  0.970  0.020  1.090
 0ZX  N2   CA2   single  1.455  0.020  1.455
 0ZX  N2   H2N   single  0.860  0.020  1.020
 0ZX  CA2  B     single  1.621  0.020  1.621
 0ZX  CA2  HA2   single  0.970  0.020  1.090
 0ZX  CB2  CA2   single  1.532  0.020  1.532
 0ZX  CB2  H1B   single  0.970  0.020  1.090
 0ZX  CB2  H2B   single  0.970  0.020  1.090
 0ZX  CG   CB2   single  1.524  0.020  1.524
 0ZX  CG   H1G   single  0.970  0.020  1.090
 0ZX  CG   H2G   single  0.970  0.020  1.090
 0ZX  CD   CG    single  1.523  0.020  1.523
 0ZX  CD   H1D   single  0.970  0.020  1.090
 0ZX  CD   H2D   single  0.970  0.020  1.090
 0ZX  CE   CD    single  1.521  0.020  1.521
 0ZX  CE   H1E   single  0.970  0.020  1.090
 0ZX  CE   H2E   single  0.970  0.020  1.090
 0ZX  NZ   CE    single  1.456  0.020  1.456
 0ZX  NZ   H1NZ  single  0.890  0.020  1.040
 0ZX  NZ   H2NZ  single  0.890  0.020  1.040
 0ZX  B    O4    single  1.370  0.020  1.370
 0ZX  B    OXT   single  1.367  0.020  1.367
 0ZX  OXT  C11   single  1.411  0.020  1.411
 0ZX  C11  C21   single  1.514  0.020  1.514
 0ZX  C11  H111  single  0.970  0.020  1.090
 0ZX  C11  H211  single  0.970  0.020  1.090
 0ZX  C21  H121  single  0.970  0.020  1.090
 0ZX  C21  H221  single  0.970  0.020  1.090
 0ZX  C21  H321  single  0.970  0.020  1.090
 0ZX  O4   C31   single  1.414  0.020  1.414
 0ZX  C31  H131  single  0.970  0.020  1.090
 0ZX  C31  H231  single  0.970  0.020  1.090
 0ZX  C51  C31   single  1.513  0.020  1.513
 0ZX  C51  H15   single  0.970  0.020  1.090
 0ZX  C51  H25   single  0.970  0.020  1.090
 0ZX  C51  H35   single  0.970  0.020  1.090
 0ZX  C    N     single  1.349  0.020  1.349
 0ZX  C4   N1    single  1.339  0.020  1.339
 0ZX  C5   N2    single  1.327  0.020  1.327

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
 0ZX  N     C    O2    110.28  3.000
 0ZX  N     C    O1    123.93  3.000
 0ZX  O2    C    O1    125.79  3.000
 0ZX  CT    O2   C     122.57  3.000
 0ZX  C3    CT   C2    109.87  3.000
 0ZX  C3    CT   C1    112.01  3.000
 0ZX  C2    CT   C1    109.49  3.000
 0ZX  C3    CT   O2    110.78  3.000
 0ZX  C2    CT   O2    103.05  3.000
 0ZX  C1    CT   O2    111.27  3.000
 0ZX  H13   C1   H12   107.94  3.000
 0ZX  H13   C1   H11   108.60  3.000
 0ZX  H12   C1   H11   107.56  3.000
 0ZX  H13   C1   CT    112.68  3.000
 0ZX  H12   C1   CT    109.01  3.000
 0ZX  H11   C1   CT    110.88  3.000
 0ZX  H23   C2   H22   107.86  3.000
 0ZX  H23   C2   H21   108.42  3.000
 0ZX  H22   C2   H21   107.92  3.000
 0ZX  H23   C2   CT    111.28  3.000
 0ZX  H22   C2   CT    109.73  3.000
 0ZX  H21   C2   CT    111.50  3.000
 0ZX  H33   C3   H32   107.60  3.000
 0ZX  H33   C3   H31   108.66  3.000
 0ZX  H32   C3   H31   107.77  3.000
 0ZX  H33   C3   CT    110.90  3.000
 0ZX  H32   C3   CT    109.30  3.000
 0ZX  H31   C3   CT    112.45  3.000
 0ZX  H     N    CA    114.00  3.000
 0ZX  H     N    C     119.61  3.000
 0ZX  CA    N    C     111.00  2.800
 0ZX  HA    CA   CB    109.00  3.000
 0ZX  HA    CA   C4    109.42  3.000
 0ZX  CB    CA   C4    109.16  3.000
 0ZX  HA    CA   N     110.00  3.000
 0ZX  CB    CA   N     110.40  1.500
 0ZX  C4    CA   N     108.33  3.000
 0ZX  N1    C4   O     123.86  3.000
 0ZX  N1    C4   CA    114.34  3.000
 0ZX  O     C4   CA    121.73  3.000
 0ZX  HB3   CB   HB2   108.50  3.000
 0ZX  HB3   CB   HB1   108.38  3.000
 0ZX  HB2   CB   HB1   107.93  3.000
 0ZX  HB3   CB   CA    110.86  3.000
 0ZX  HB2   CB   CA    109.97  3.000
 0ZX  HB1   CB   CA    111.12  3.000
 0ZX  H1    N1   CA1   117.31  3.000
 0ZX  H1    N1   C4    119.24  3.000
 0ZX  CA1   N1   C4    123.45  3.000
 0ZX  HA1   CA1  CB1   107.47  3.000
 0ZX  HA1   CA1  C5    108.87  3.000
 0ZX  CB1   CA1  C5    112.75  3.000
 0ZX  HA1   CA1  N1    108.14  3.000
 0ZX  CB1   CA1  N1    112.22  3.000
 0ZX  C5    CA1  N1    107.28  3.000
 0ZX  N2    C5   O3    121.06  3.000
 0ZX  N2    C5   CA1   117.50  3.000
 0ZX  O3    C5   CA1   121.43  3.000
 0ZX  HB    CB1  CG2   107.31  3.000
 0ZX  HB    CB1  CG1   107.92  3.000
 0ZX  CG2   CB1  CG1   111.38  3.000
 0ZX  HB    CB1  CA1   104.48  3.000
 0ZX  CG2   CB1  CA1   111.93  3.000
 0ZX  CG1   CB1  CA1   113.32  3.000
 0ZX  HG13  CG1  HG12  107.40  3.000
 0ZX  HG13  CG1  HG11  107.84  3.000
 0ZX  HG12  CG1  HG11  107.18  3.000
 0ZX  HG13  CG1  CB1   112.24  3.000
 0ZX  HG12  CG1  CB1   109.81  3.000
 0ZX  HG11  CG1  CB1   112.13  3.000
 0ZX  HG23  CG2  HG22  107.12  3.000
 0ZX  HG23  CG2  HG21  107.79  3.000
 0ZX  HG22  CG2  HG21  107.46  3.000
 0ZX  HG23  CG2  CB1   112.35  3.000
 0ZX  HG22  CG2  CB1   109.94  3.000
 0ZX  HG21  CG2  CB1   111.95  3.000
 0ZX  H2N   N2   CA2   119.10  3.000
 0ZX  H2N   N2   C5    119.79  3.000
 0ZX  CA2   N2   C5    120.43  3.000
 0ZX  HA2   CA2  B     108.02  3.000
 0ZX  HA2   CA2  CB2   106.10  3.000
 0ZX  B     CA2  CB2   114.14  3.000
 0ZX  CB2   CA2  N2    110.34  3.000
 0ZX  HA2   CA2  N2    106.98  3.000
 0ZX  B     CA2  N2    110.89  3.000
 0ZX  H2B   CB2  H1B   106.03  3.000
 0ZX  H2B   CB2  CG    109.51  3.000
 0ZX  H1B   CB2  CG    108.81  3.000
 0ZX  CG    CB2  CA2   112.74  3.000
 0ZX  H2B   CB2  CA2   110.72  3.000
 0ZX  H1B   CB2  CA2   108.79  3.000
 0ZX  H2G   CG   H1G   106.30  3.000
 0ZX  H2G   CG   CD    109.43  3.000
 0ZX  H1G   CG   CD    108.90  3.000
 0ZX  CD    CG   CB2   112.47  3.000
 0ZX  H2G   CG   CB2   109.68  3.000
 0ZX  H1G   CG   CB2   109.86  3.000
 0ZX  H2D   CD   H1D   106.49  3.000
 0ZX  H2D   CD   CE    109.26  3.000
 0ZX  H1D   CD   CE    109.24  3.000
 0ZX  CE    CD   CG    112.66  3.000
 0ZX  H2D   CD   CG    109.12  3.000
 0ZX  H1D   CD   CG    109.87  3.000
 0ZX  H2E   CE   H1E   106.14  3.000
 0ZX  H2E   CE   NZ    108.26  3.000
 0ZX  H1E   CE   NZ    113.46  3.000
 0ZX  NZ    CE   CD    110.97  3.000
 0ZX  H2E   CE   CD    109.06  3.000
 0ZX  H1E   CE   CD    108.77  3.000
 0ZX  H2NZ  NZ   H1NZ  105.35  3.000
 0ZX  H2NZ  NZ   CE    109.41  3.000
 0ZX  H1NZ  NZ   CE    108.99  3.000
 0ZX  O4    B    OXT   111.21  3.000
 0ZX  OXT   B    CA2   124.72  3.000
 0ZX  O4    B    CA2   121.57  3.000
 0ZX  C11   OXT  B     126.07  3.000
 0ZX  H211  C11  H111  106.69  3.000
 0ZX  H211  C11  C21   109.53  3.000
 0ZX  H111  C11  C21   109.62  3.000
 0ZX  H211  C11  OXT   111.87  3.000
 0ZX  H111  C11  OXT   109.42  3.000
 0ZX  C21   C11  OXT   109.66  3.000
 0ZX  H321  C21  H221  108.24  3.000
 0ZX  H321  C21  H121  107.90  3.000
 0ZX  H221  C21  H121  108.03  3.000
 0ZX  H321  C21  C11   111.31  3.000
 0ZX  H221  C21  C11   111.23  3.000
 0ZX  H121  C21  C11   110.02  3.000
 0ZX  C31   O4   B     123.65  3.000
 0ZX  H231  C31  H131  107.10  3.000
 0ZX  H231  C31  C51   109.56  3.000
 0ZX  H131  C31  C51   109.54  3.000
 0ZX  C51   C31  O4    109.36  3.000
 0ZX  H231  C31  O4    110.26  3.000
 0ZX  H131  C31  O4    110.99  3.000
 0ZX  H35   C51  H25   107.91  3.000
 0ZX  H35   C51  H15   107.86  3.000
 0ZX  H25   C51  H15   108.33  3.000
 0ZX  H35   C51  C31   109.84  3.000
 0ZX  H25   C51  C31   111.35  3.000
 0ZX  H15   C51  C31   111.41  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
 0ZX  CONST_01  CA1   N1   C4   CA    180.00   0.0  0
 0ZX  CONST_02  CA1   N1   C4   O       0.00   0.0  0
 0ZX  CONST_03  CA2   N2   C5   CA1   180.00   0.0  0
 0ZX  CONST_04  CA2   N2   C5   O3      0.00   0.0  0
 0ZX  CONST_05  H1    N1   C4   CA      0.00   0.0  0
 0ZX  CONST_06  H2N   N2   C5   CA1     0.00   0.0  0
 0ZX  Var_01    CA    N    C    O1      4.98  30.0  2
 0ZX  Var_02    C1    CT   O2   C      61.87  30.0  3
 0ZX  Var_03    N     C    O2   CT    179.42  30.0  1
 0ZX  Var_04    CD    CG   CB2  CA2   175.97  30.0  1
 0ZX  Var_05    CE    CD   CG   CB2   178.18  30.0  1
 0ZX  Var_06    NZ    CE   CD   CG   -179.71  30.0  1
 0ZX  Var_07    C51   C31  O4   B    -163.54  30.0  3
 0ZX  Var_08    C21   C11  OXT  B     141.19  30.0  3
 0ZX  Var_09    O4    B    OXT  C11  -176.02  30.0  2
 0ZX  Var_10    H11   C1   CT   O2     52.11  30.0  3
 0ZX  Var_11    H21   C2   CT   O2     60.24  30.0  3
 0ZX  Var_12    H31   C3   CT   O2     67.63  30.0  3
 0ZX  Var_13    HG11  CG1  CB1  CA1    68.12  30.0  3
 0ZX  Var_14    HG21  CG2  CB1  CA1    51.84  30.0  3
 0ZX  Var_15    H1NZ  NZ   CE   CD     65.81  30.0  3
 0ZX  Var_16    H121  C21  C11  OXT   178.86  30.0  3
 0ZX  Var_17    H15   C51  C31  O4    -59.07  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
 0ZX  chir_01  CA   N   C4   CB   positiv
 0ZX  chir_02  CA1  N1  C5   CB1  positiv
 0ZX  chir_03  CA2  N2  CB2  B    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
 0ZX  plan-1  CA   0.020
 0ZX  plan-1  C4   0.020
 0ZX  plan-1  O    0.020
 0ZX  plan-1  N1   0.020
 0ZX  plan-1  CA1  0.020
 0ZX  plan-1  H1   0.020
 0ZX  plan-2  CA1  0.020
 0ZX  plan-2  C5   0.020
 0ZX  plan-2  O3   0.020
 0ZX  plan-2  N2   0.020
 0ZX  plan-2  CA2  0.020
 0ZX  plan-2  H2N  0.020
 0ZX  plan-3  O1   0.020
 0ZX  plan-3  C    0.020
 0ZX  plan-3  O2   0.020
 0ZX  plan-3  N    0.020

