# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 18:00:20 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Br)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)[C@H](O)CSCc2ccccc2
#
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
 0ZZ  0ZZ  '5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid'  peptide  68  36  .  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_0ZZ
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
 0ZZ  C2    C   CR6    0   0.389  -4.6329   1.5772  -0.8824
 0ZZ  C3    C   CR16   0  -0.377  -5.5614   2.6114  -0.8520
 0ZZ  C4    C   CR16   0  -0.230  -6.9234   2.3298  -0.8468
 0ZZ  C5    C   CR6    0  -0.126  -7.3460   1.0151  -0.8691
 0ZZ  C6    C   CR16   0  -0.281  -6.4241  -0.0254  -0.8964
 0ZZ  O1    O   O2     0  -0.462  -3.3029   1.7499  -0.8879
 0ZZ  C7    C   CH3    0  -0.464  -2.7771   3.0547  -0.7267
 0ZZ  BR1   BR  BR     0  -0.062  -9.1950   0.6189  -0.8584
 0ZZ  C1    C   CR6    0   0.049  -5.0667   0.2427  -0.9046
 0ZZ  C     C   C      0   0.575  -3.1190  -0.8205   0.2459
 0ZZ  O     O   O      0  -0.488  -3.5214  -0.5413   1.3638
 0ZZ  CH3   C   CH2    0  -0.661  -4.0567  -0.8641  -0.9500
 0ZZ  N     N   NH1    0  -0.633  -1.8476  -1.1532  -0.0329
 0ZZ  CA    C   CH1    0  -0.212  -0.7584  -1.0277   0.9013
 0ZZ  C8    C   C      0   0.580   0.3768  -0.2829   0.1988
 0ZZ  O2    O   O      0  -0.499   0.5059  -0.3252  -1.0173
 0ZZ  CB    C   CH1    0  -0.223  -0.2703  -2.3857   1.4495
 0ZZ  CG1   C   CH3    0  -0.654  -1.3831  -3.0804   2.2247
 0ZZ  CG2   C   CH3    0  -0.666   0.2806  -3.2977   0.3580
 0ZZ  N1    N   NH1    0  -0.629   1.2082   0.3671   1.0184
 0ZZ  CA1   C   CH1    0  -0.077   2.3514   1.1406   0.5750
 0ZZ  C9    C   CH1    0   0.033   3.6308   0.3018   0.7139
 0ZZ  O3    O   OH1    0  -0.661   3.9138  -0.0352   2.0526
 0ZZ  CB1   C   CH2    0  -0.616   2.3733   2.4619   1.3281
 0ZZ  CG    C   C      0   0.441   1.1584   3.3636   1.0103
 0ZZ  OD1   O   O      0  -0.590   0.7334   3.3340  -0.1606
 0ZZ  OD2   O   OC    -1  -0.616   0.7385   4.0739   1.9439
 0ZZ  C11   C   CH2    0  -0.587   4.8162   0.9685   0.0295
 0ZZ  S2    S   S2     0  -0.010   6.2687  -0.1160   0.1325
 0ZZ  C31   C   CH2    0  -0.617   7.3825   0.7755  -1.0007
 0ZZ  C41   C   CR6    0   0.111   8.6669   0.0108  -1.1056
 0ZZ  C51   C   CR16   0  -0.288   8.8135  -0.9984  -2.0542
 0ZZ  C61   C   CR16   0  -0.242   9.9942  -1.7234  -2.1379
 0ZZ  C71   C   CR16   0  -0.267  11.0424  -1.4513  -1.2678
 0ZZ  C81   C   CR16   0  -0.242  10.9021  -0.4513  -0.3141
 0ZZ  C91   C   CR16   0  -0.290   9.7199   0.2721  -0.2327
 0ZZ  H3    H   HCR6   0   0.287  -5.2501   3.6471  -0.8339
 0ZZ  H4    H   HCR6   0   0.281  -7.6314   3.1471  -0.8244
 0ZZ  H6    H   HCR6   0   0.274  -6.7569  -1.0559  -0.9101
 0ZZ  H71   H   HCH3   0   0.282  -1.6962   2.9558  -0.6525
 0ZZ  H72   H   HCH3   0   0.225  -3.0218   3.6962  -1.5774
 0ZZ  H73   H   HCH3   0   0.225  -3.1475   3.5265   0.1872
 0ZZ  H1    H   HCH2   0   0.295  -4.5721  -1.8278  -0.9319
 0ZZ  H2    H   HCH2   0   0.277  -3.4945  -0.8341  -1.8871
 0ZZ  H     H   HNH1   0   0.393  -1.5865  -1.2601  -1.0008
 0ZZ  HA    H   HCH1   0   0.276  -1.1103  -0.4318   1.7473
 0ZZ  HB    H   HCH1   0   0.232   0.5389  -2.1663   2.1545
 0ZZ  HG11  H   HCH3   0   0.221  -2.2085  -3.3644   1.5694
 0ZZ  HG12  H   HCH3   0   0.231  -1.0062  -3.9910   2.6928
 0ZZ  HG13  H   HCH3   0   0.229  -1.7843  -2.4427   3.0131
 0ZZ  HG21  H   HCH3   0   0.233   1.1727  -2.8908  -0.1186
 0ZZ  HG22  H   HCH3   0   0.233   0.5520  -4.2658   0.7803
 0ZZ  HG23  H   HCH3   0   0.220  -0.4638  -3.4791  -0.4199
 0ZZ  H5    H   HNH1   0   0.396   1.0191   0.3467   2.0087
 0ZZ  HA1   H   HCH1   0   0.249   2.2021   1.3514  -0.4837
 0ZZ  HB2   H   HCH2   0   0.217   2.4347   2.2918   2.4072
 0ZZ  HB3   H   HCH2   0   0.249   3.2753   3.0207   1.0562
 0ZZ  H11   H   HCH2   0   0.274   4.5802   1.1481  -1.0216
 0ZZ  H12   H   HCH2   0   0.267   5.0574   1.9317   0.4868
 0ZZ  H31   H   HCH2   0   0.281   6.8991   0.8660  -1.9749
 0ZZ  H32   H   HCH2   0   0.280   7.5562   1.7806  -0.6131
 0ZZ  H51   H   HCR6   0   0.253   7.9998  -1.2148  -2.7367
 0ZZ  H61   H   HCR6   0   0.256  10.0960  -2.5002  -2.8847
 0ZZ  H7    H   HCR6   0   0.256  11.9643  -2.0146  -1.3338
 0ZZ  H8    H   HCR6   0   0.256  11.7151  -0.2316   0.3660
 0ZZ  H9    H   HCR6   0   0.253   9.6159   1.0528   0.5113
 0ZZ  H80   H   HCH1   0   0.245   3.4448  -0.6510   0.2070
 0ZZ  H81   H   HOH1   0   0.448   4.1957   0.7592   2.5196

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
 0ZZ  C2   C3    aromatic  1.390  0.020  1.390
 0ZZ  C2   O1    single    1.341  0.020  1.341
 0ZZ  C2   C1    aromatic  1.403  0.020  1.403
 0ZZ  C3   C4    aromatic  1.391  0.020  1.391
 0ZZ  C3   H3    single    0.930  0.020  1.080
 0ZZ  C4   C5    aromatic  1.381  0.020  1.381
 0ZZ  C4   H4    single    0.930  0.020  1.080
 0ZZ  C5   C6    aromatic  1.390  0.020  1.390
 0ZZ  C5   BR1   single    1.891  0.020  1.891
 0ZZ  C6   C1    aromatic  1.384  0.020  1.384
 0ZZ  C6   H6    single    0.930  0.020  1.080
 0ZZ  O1   C7    single    1.416  0.020  1.416
 0ZZ  C7   H71   single    0.970  0.020  1.090
 0ZZ  C7   H72   single    0.970  0.020  1.090
 0ZZ  C7   H73   single    0.970  0.020  1.090
 0ZZ  C1   CH3   single    1.499  0.020  1.499
 0ZZ  C    O     double    1.231  0.020  1.231
 0ZZ  C    CH3   single    1.520  0.020  1.520
 0ZZ  C    N     single    1.343  0.020  1.343
 0ZZ  CH3  H1    single    0.970  0.020  1.090
 0ZZ  CH3  H2    single    0.970  0.020  1.090
 0ZZ  N    CA    single    1.458  0.019  1.458
 0ZZ  N    H     single    0.860  0.020  0.860
 0ZZ  CA   C8    single    1.529  0.020  1.529
 0ZZ  CA   CB    single    1.521  0.033  1.521
 0ZZ  CA   HA    single    0.970  0.020  0.970
 0ZZ  C8   O2    double    1.224  0.020  1.224
 0ZZ  C8   N1    single    1.336  0.020  1.336
 0ZZ  CB   CG1   single    1.524  0.020  1.524
 0ZZ  CB   CG2   single    1.525  0.020  1.525
 0ZZ  CB   HB    single    0.970  0.020  1.090
 0ZZ  CG1  HG11  single    0.970  0.020  1.090
 0ZZ  CG1  HG12  single    0.970  0.020  1.090
 0ZZ  CG1  HG13  single    0.970  0.020  1.090
 0ZZ  CG2  HG21  single    0.970  0.020  1.090
 0ZZ  CG2  HG22  single    0.970  0.020  1.090
 0ZZ  CG2  HG23  single    0.970  0.020  1.090
 0ZZ  N1   CA1   single    1.450  0.020  1.450
 0ZZ  N1   H5    single    0.860  0.020  1.020
 0ZZ  CA1  C9    single    1.536  0.020  1.536
 0ZZ  CA1  CB1   single    1.521  0.020  1.521
 0ZZ  CA1  HA1   single    0.970  0.020  1.090
 0ZZ  C9   O3    single    1.409  0.020  1.409
 0ZZ  C9   C11   single    1.523  0.020  1.523
 0ZZ  CB1  CG    single    1.546  0.020  1.546
 0ZZ  CB1  HB2   single    0.970  0.020  1.090
 0ZZ  CB1  HB3   single    0.970  0.020  1.090
 0ZZ  CG   OD1   deloc     1.246  0.020  1.246
 0ZZ  CG   OD2   deloc     1.246  0.020  1.246
 0ZZ  C11  S2    single    1.816  0.020  1.816
 0ZZ  C11  H11   single    0.970  0.020  1.090
 0ZZ  C11  H12   single    0.970  0.020  1.090
 0ZZ  S2   C31   single    1.822  0.020  1.822
 0ZZ  C31  C41   single    1.498  0.020  1.498
 0ZZ  C31  H31   single    0.970  0.020  1.090
 0ZZ  C31  H32   single    0.970  0.020  1.090
 0ZZ  C41  C51   aromatic  1.393  0.020  1.393
 0ZZ  C41  C91   aromatic  1.393  0.020  1.393
 0ZZ  C51  C61   aromatic  1.388  0.020  1.388
 0ZZ  C51  H51   single    0.930  0.020  1.080
 0ZZ  C61  C71   aromatic  1.389  0.020  1.389
 0ZZ  C61  H61   single    0.930  0.020  1.080
 0ZZ  C71  C81   aromatic  1.389  0.020  1.389
 0ZZ  C71  H7    single    0.930  0.020  1.080
 0ZZ  C81  C91   aromatic  1.388  0.020  1.388
 0ZZ  C81  H8    single    0.930  0.020  1.080
 0ZZ  C91  H9    single    0.930  0.020  1.080
 0ZZ  C9   H80   single    0.970  0.020  1.090
 0ZZ  O3   H81   single    0.850  0.020  0.980

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
 0ZZ  C1    C2   O1    115.40  3.000
 0ZZ  C1    C2   C3    120.09  3.000
 0ZZ  O1    C2   C3    124.51  3.000
 0ZZ  H3    C3   C4    118.40  3.000
 0ZZ  H3    C3   C2    121.37  3.000
 0ZZ  C4    C3   C2    120.23  3.000
 0ZZ  H4    C4   C5    121.29  3.000
 0ZZ  H4    C4   C3    119.22  3.000
 0ZZ  C5    C4   C3    119.49  3.000
 0ZZ  BR1   C5   C6    119.45  3.000
 0ZZ  BR1   C5   C4    119.90  3.000
 0ZZ  C6    C5   C4    120.65  3.000
 0ZZ  H6    C6   C1    119.06  3.000
 0ZZ  H6    C6   C5    120.57  3.000
 0ZZ  C1    C6   C5    120.37  3.000
 0ZZ  C7    O1   C2    119.11  3.000
 0ZZ  H73   C7   H72   108.74  3.000
 0ZZ  H73   C7   H71   108.59  3.000
 0ZZ  H72   C7   H71   109.20  3.000
 0ZZ  H73   C7   O1    111.54  3.000
 0ZZ  H72   C7   O1    111.66  3.000
 0ZZ  H71   C7   O1    107.03  3.000
 0ZZ  CH3   C1   C6    121.21  3.000
 0ZZ  CH3   C1   C2    119.63  3.000
 0ZZ  C6    C1   C2    119.17  3.000
 0ZZ  N     C    CH3   114.42  3.000
 0ZZ  N     C    O     123.97  3.000
 0ZZ  CH3   C    O     121.58  3.000
 0ZZ  H2    CH3  H1    106.31  3.000
 0ZZ  H2    CH3  C     110.87  3.000
 0ZZ  H1    CH3  C     107.64  3.000
 0ZZ  H2    CH3  C1    110.62  3.000
 0ZZ  H1    CH3  C1    109.44  3.000
 0ZZ  C     CH3  C1    111.75  3.000
 0ZZ  H     N    CA    114.00  3.000
 0ZZ  H     N    C     118.07  3.000
 0ZZ  CA    N    C     111.00  2.800
 0ZZ  HA    CA   CB    109.00  3.000
 0ZZ  HA    CA   C8    109.22  3.000
 0ZZ  CB    CA   C8    110.92  3.000
 0ZZ  HA    CA   N     110.00  3.000
 0ZZ  CB    CA   N     110.40  1.500
 0ZZ  C8    CA   N     107.81  3.000
 0ZZ  N1    C8   O2    124.11  3.000
 0ZZ  N1    C8   CA    114.66  3.000
 0ZZ  O2    C8   CA    121.21  3.000
 0ZZ  HB    CB   CG2   108.27  3.000
 0ZZ  HB    CB   CG1   107.67  3.000
 0ZZ  CG2   CB   CG1   110.81  3.000
 0ZZ  HB    CB   CA    106.61  3.000
 0ZZ  CG2   CB   CA    112.70  3.000
 0ZZ  CG1   CB   CA    110.54  3.000
 0ZZ  HG13  CG1  HG12  107.76  3.000
 0ZZ  HG13  CG1  HG11  107.94  3.000
 0ZZ  HG12  CG1  HG11  107.56  3.000
 0ZZ  HG13  CG1  CB    111.71  3.000
 0ZZ  HG12  CG1  CB    110.27  3.000
 0ZZ  HG11  CG1  CB    111.44  3.000
 0ZZ  HG23  CG2  HG22  107.34  3.000
 0ZZ  HG23  CG2  HG21  107.97  3.000
 0ZZ  HG22  CG2  HG21  107.27  3.000
 0ZZ  HG23  CG2  CB    111.28  3.000
 0ZZ  HG22  CG2  CB    110.09  3.000
 0ZZ  HG21  CG2  CB    112.66  3.000
 0ZZ  H5    N1   CA1   117.33  3.000
 0ZZ  H5    N1   C8    118.41  3.000
 0ZZ  CA1   N1   C8    124.23  3.000
 0ZZ  HA1   CA1  CB1   108.36  3.000
 0ZZ  HA1   CA1  C9    107.92  3.000
 0ZZ  CB1   CA1  C9    114.68  3.000
 0ZZ  HA1   CA1  N1    107.00  3.000
 0ZZ  CB1   CA1  N1    108.87  3.000
 0ZZ  C9    CA1  N1    109.74  3.000
 0ZZ  H80   C9   C11   107.76  3.000
 0ZZ  H80   C9   O3    105.41  3.000
 0ZZ  C11   C9   O3    112.05  3.000
 0ZZ  H80   C9   CA1   106.96  3.000
 0ZZ  C11   C9   CA1   111.63  3.000
 0ZZ  O3    C9   CA1   112.57  3.000
 0ZZ  H81   O3   C9    108.78  3.000
 0ZZ  HB3   CB1  HB2   106.13  3.000
 0ZZ  HB3   CB1  CG    107.37  3.000
 0ZZ  HB2   CB1  CG    109.72  3.000
 0ZZ  HB3   CB1  CA1   109.40  3.000
 0ZZ  HB2   CB1  CA1   110.74  3.000
 0ZZ  CG    CB1  CA1   113.18  3.000
 0ZZ  OD2   CG   OD1   127.06  3.000
 0ZZ  OD2   CG   CB1   116.32  3.000
 0ZZ  OD1   CG   CB1   116.57  3.000
 0ZZ  H12   C11  H11   107.78  3.000
 0ZZ  H12   C11  S2    109.03  3.000
 0ZZ  H11   C11  S2    109.01  3.000
 0ZZ  H12   C11  C9    111.68  3.000
 0ZZ  H11   C11  C9    109.66  3.000
 0ZZ  S2    C11  C9    109.62  3.000
 0ZZ  C31   S2   C11    99.29  3.000
 0ZZ  H32   C31  H31   108.13  3.000
 0ZZ  H32   C31  C41   111.01  3.000
 0ZZ  H31   C31  C41   111.07  3.000
 0ZZ  H32   C31  S2    109.09  3.000
 0ZZ  H31   C31  S2    108.97  3.000
 0ZZ  C41   C31  S2    108.53  3.000
 0ZZ  C91   C41  C51   118.90  3.000
 0ZZ  C91   C41  C31   120.57  3.000
 0ZZ  C51   C41  C31   120.51  3.000
 0ZZ  H51   C51  C61   119.76  3.000
 0ZZ  H51   C51  C41   119.64  3.000
 0ZZ  C61   C51  C41   120.60  3.000
 0ZZ  H61   C61  C71   120.11  3.000
 0ZZ  H61   C61  C51   119.77  3.000
 0ZZ  C71   C61  C51   120.12  3.000
 0ZZ  H7    C71  C81   120.17  3.000
 0ZZ  H7    C71  C61   120.17  3.000
 0ZZ  C81   C71  C61   119.66  3.000
 0ZZ  H8    C81  C91   119.80  3.000
 0ZZ  H8    C81  C71   120.11  3.000
 0ZZ  C91   C81  C71   120.09  3.000
 0ZZ  H9    C91  C81   119.83  3.000
 0ZZ  H9    C91  C41   119.54  3.000
 0ZZ  C81   C91  C41   120.62  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
 0ZZ  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 0ZZ  CONST_02  C5    C6   C1   C2      0.00   0.0  0
 0ZZ  CONST_03  C6    C1   C2   C3      0.00   0.0  0
 0ZZ  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 0ZZ  CONST_05  C1    C2   C3   C4      0.00   0.0  0
 0ZZ  CONST_06  C1    C6   C5   C4      0.00   0.0  0
 0ZZ  CONST_07  C71   C61  C51  C41     0.00   0.0  0
 0ZZ  CONST_08  C71   C81  C91  C41     0.00   0.0  0
 0ZZ  CONST_09  C81   C91  C41  C51     0.00   0.0  0
 0ZZ  CONST_10  C81   C71  C61  C51     0.00   0.0  0
 0ZZ  CONST_11  C91   C41  C51  C61     0.00   0.0  0
 0ZZ  CONST_12  C91   C81  C71  C61     0.00   0.0  0
 0ZZ  CONST_13  CH3   C1   C2   C3    180.00   0.0  0
 0ZZ  CONST_14  BR1   C5   C4   C3    180.00   0.0  0
 0ZZ  CONST_15  O1    C2   C3   C4    180.00   0.0  0
 0ZZ  CONST_16  CH3   C1   C6   C5    180.00   0.0  0
 0ZZ  CONST_17  O1    C2   C1   C6    180.00   0.0  0
 0ZZ  CONST_18  C1    C6   C5   BR1   180.00   0.0  0
 0ZZ  CONST_19  C61   C51  C41  C31   180.00   0.0  0
 0ZZ  CONST_20  C81   C91  C41  C31   180.00   0.0  0
 0ZZ  CONST_21  H4    C4   C3   C2    180.00   0.0  0
 0ZZ  CONST_22  H6    C6   C1   C2    180.00   0.0  0
 0ZZ  CONST_23  H3    C3   C4   C5    180.00   0.0  0
 0ZZ  CONST_24  H61   C61  C51  C41   180.00   0.0  0
 0ZZ  CONST_25  H8    C81  C91  C41   180.00   0.0  0
 0ZZ  CONST_26  H9    C91  C41  C51   180.00   0.0  0
 0ZZ  CONST_27  H7    C71  C61  C51   180.00   0.0  0
 0ZZ  CONST_28  H51   C51  C61  C71   180.00   0.0  0
 0ZZ  CONST_29  CA    N    C    O       0.00   0.0  0
 0ZZ  CONST_30  CA    N    C    CH3   180.00   0.0  0
 0ZZ  CONST_31  CA1   N1   C8   CA    180.00   0.0  0
 0ZZ  CONST_32  CA1   N1   C8   O2      0.00   0.0  0
 0ZZ  CONST_33  H     N    C    O     180.00   0.0  0
 0ZZ  CONST_34  H5    N1   C8   CA      0.00   0.0  0
 0ZZ  Var_01    C     CH3  C1   C2     59.20  30.0  2
 0ZZ  Var_02    C1    C2   O1   C7   -173.49  30.0  2
 0ZZ  Var_03    C51   C41  C31  S2     88.04  30.0  2
 0ZZ  Var_04    O     C    CH3  C1     39.23  30.0  1
 0ZZ  Var_05    C41   C31  S2   C11  -178.17  30.0  3
 0ZZ  Var_06    H71   C7   O1   C2    173.96  30.0  3
 0ZZ  Var_07    OD1   CG   CB1  CA1   -35.79  30.0  3
 0ZZ  Var_08    HG11  CG1  CB   CA     66.21  30.0  3
 0ZZ  Var_09    HG21  CG2  CB   CA     63.98  30.0  3
 0ZZ  Var_10    H11   C11  S2   C31    50.02  30.0  1

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
 0ZZ  chir_01  CA   N   C8   CB   positiv
 0ZZ  chir_02  CA1  N1  C9   CB1  positiv
 0ZZ  chir_03  C9   O3  CA1  C11  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
 0ZZ  plan-1  C2   0.020
 0ZZ  plan-1  C3   0.020
 0ZZ  plan-1  C4   0.020
 0ZZ  plan-1  C5   0.020
 0ZZ  plan-1  C6   0.020
 0ZZ  plan-1  O1   0.020
 0ZZ  plan-1  BR1  0.020
 0ZZ  plan-1  C1   0.020
 0ZZ  plan-1  CH3  0.020
 0ZZ  plan-1  H3   0.020
 0ZZ  plan-1  H4   0.020
 0ZZ  plan-1  H6   0.020
 0ZZ  plan-2  C31  0.020
 0ZZ  plan-2  C41  0.020
 0ZZ  plan-2  C51  0.020
 0ZZ  plan-2  C61  0.020
 0ZZ  plan-2  C71  0.020
 0ZZ  plan-2  C81  0.020
 0ZZ  plan-2  C91  0.020
 0ZZ  plan-2  H51  0.020
 0ZZ  plan-2  H61  0.020
 0ZZ  plan-2  H7   0.020
 0ZZ  plan-2  H8   0.020
 0ZZ  plan-2  H9   0.020
 0ZZ  plan-3  C    0.020
 0ZZ  plan-3  O    0.020
 0ZZ  plan-3  CH3  0.020
 0ZZ  plan-3  N    0.020
 0ZZ  plan-3  CA   0.020
 0ZZ  plan-3  H    0.020
 0ZZ  plan-4  CA   0.020
 0ZZ  plan-4  C8   0.020
 0ZZ  plan-4  O2   0.020
 0ZZ  plan-4  N1   0.020
 0ZZ  plan-4  CA1  0.020
 0ZZ  plan-4  H5   0.020
 0ZZ  plan-5  CB1  0.020
 0ZZ  plan-5  CG   0.020
 0ZZ  plan-5  OD1  0.020
 0ZZ  plan-5  OD2  0.020

