# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 01:42:10 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: (2S)-2-{[(2S)-2-{[(S)-hydroxy{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}phosphoryl]amino}-4-methylpentanoyl]amino}-3-(1H-indol-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[P@@](O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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
 0ZM  0ZM  '(2S)-2-{[(2S)-2-{[(S)-hydroxy{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}phosphoryl]amino}-4-methylpentanoyl]amino}-3-(1H-indol-3-yl)propanoic acid'  peptide  69  37  .  2019-03-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0ZM
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
 0ZM  C1    C  CH1    0   0.252  51.3059  17.4006   -9.0655
 0ZM  O1    O  O2     0  -0.642  51.3693  18.2488   -7.9494
 0ZM  C2    C  CH1    0  -0.077  51.2657  15.9142   -8.6893
 0ZM  O2    O  OH1    0  -0.664  51.4863  15.1201   -9.8342
 0ZM  C3    C  CH1    0   0.002  49.9519  15.5928   -7.9701
 0ZM  O3    O  OH1    0  -0.717  49.7985  14.2303   -7.6865
 0ZM  C4    C  CH1    0   0.039  48.7627  16.0449   -8.8071
 0ZM  O4    O  OH1    0  -0.675  47.5533  15.8896   -8.1043
 0ZM  C5    C  CH1    0   0.018  48.9173  17.5228   -9.1664
 0ZM  O5    O  O2     0  -0.500  50.1718  17.7384   -9.8076
 0ZM  C6    C  CH3    0  -0.680  47.8452  18.0122  -10.1172
 0ZM  P     P  P      0   1.309  52.7543  18.4718   -7.0608
 0ZM  O1P   O  O      0  -0.786  53.7761  17.4461   -7.4719
 0ZM  O2P   O  OP    -1  -0.773  53.1272  19.9226   -7.0986
 0ZM  N     N  NH1    0  -0.788  52.0411  18.1494   -5.5373
 0ZM  CA    C  CH1    0  -0.216  52.9247  18.0248   -4.3914
 0ZM  C     C  C      0   0.530  53.8196  16.7764   -4.4323
 0ZM  O     O  O      0  -0.506  55.0366  16.8450   -4.3021
 0ZM  CB    C  CH2    0  -0.412  52.0999  18.0528   -3.1004
 0ZM  CG    C  CH1    0  -0.255  52.9003  18.0016   -1.7979
 0ZM  CD1   C  CH3    0  -0.651  53.7523  19.2504   -1.5986
 0ZM  CD2   C  CH3    0  -0.651  51.9557  17.8053   -0.6166
 0ZM  N1    N  NH1    0  -0.626  53.1571  15.6229   -4.5864
 0ZM  CA1   C  CH1    0  -0.190  53.7569  14.3456   -4.8757
 0ZM  C7    C  C      0   0.485  52.7729  13.5010   -5.7143
 0ZM  O6    O  O      0  -0.611  51.5868  13.9203   -5.7623
 0ZM  CB1   C  CH2    0  -0.542  54.2094  13.5978   -3.6055
 0ZM  CG1   C  CR5    0   0.027  53.1481  13.3903   -2.5754
 0ZM  CD11  C  CR15   0  -0.087  52.9538  14.1664   -1.4672
 0ZM  CD21  C  CR56   0   0.018  52.1470  12.3619   -2.5103
 0ZM  NE1   N  NR15   0  -0.689  51.9005  13.6994   -0.7324
 0ZM  CE2   C  CR56   0   0.350  51.3875  12.5920   -1.3397
 0ZM  CE3   C  CR16   0  -0.363  51.8288  11.2555   -3.3087
 0ZM  CZ2   C  CR16   0  -0.308  50.3318  11.7644   -0.9586
 0ZM  CZ3   C  CR16   0  -0.269  50.7864  10.4306   -2.9333
 0ZM  CH2   C  CR16   0  -0.282  50.0417  10.6846   -1.7693
 0ZM  OXT   O  OC    -1  -0.565  53.2307  12.4885   -6.2554
 0ZM  H1    H  HCH1   0   0.229  52.1534  17.5736   -9.7386
 0ZM  H2    H  HCH1   0   0.245  52.0995  15.7003   -8.0193
 0ZM  HO2   H  HOH1   0   0.439  50.8421  15.3440  -10.5139
 0ZM  H3    H  HCH1   0   0.195  49.9355  16.1913   -7.0453
 0ZM  HO3   H  HOH1   0   0.454  50.4569  13.9948   -6.9901
 0ZM  H4    H  HCH1   0   0.188  48.7358  15.4605   -9.7426
 0ZM  HO4   H  HOH1   0   0.446  47.5484  14.9983   -7.7385
 0ZM  H5    H  HCH1   0   0.216  48.8651  18.1065   -8.2383
 0ZM  H61   H  HCH3   0   0.235  46.8590  17.9076   -9.6684
 0ZM  H62   H  HCH3   0   0.237  47.9903  19.0663  -10.3548
 0ZM  H63   H  HCH3   0   0.223  47.8570  17.4439  -11.0491
 0ZM  H     H  HNH1   0   0.369  51.3274  17.4318   -5.5599
 0ZM  HA    H  HCH1   0   0.251  53.6009  18.8837   -4.4023
 0ZM  HB2   H  HCH2   0   0.230  51.4918  18.9628   -3.1101
 0ZM  HB3   H  HCH2   0   0.223  51.3958  17.2132   -3.1205
 0ZM  HG    H  HCH1   0   0.225  53.5706  17.1364   -1.8289
 0ZM  HD11  H  HCH3   0   0.226  54.4974  19.3751   -2.3852
 0ZM  HD12  H  HCH3   0   0.214  53.1285  20.1475   -1.5848
 0ZM  HD13  H  HCH3   0   0.226  54.2896  19.2073   -0.6497
 0ZM  HD21  H  HCH3   0   0.224  52.5069  17.7450    0.3233
 0ZM  HD22  H  HCH3   0   0.216  51.2514  18.6368   -0.5344
 0ZM  HD23  H  HCH3   0   0.224  51.3731  16.8876   -0.7196
 0ZM  H6    H  HNH1   0   0.380  52.1611  15.6366   -4.7518
 0ZM  HA1   H  HCH1   0   0.245  54.6508  14.5036   -5.4869
 0ZM  HB21  H  HCH2   0   0.237  54.6410  12.6420   -3.9119
 0ZM  HB31  H  HCH2   0   0.243  55.0263  14.1699   -3.1611
 0ZM  HD1   H  HCR5   0   0.279  53.5111  15.0280   -1.1344
 0ZM  HE1   H  HNR5   0   0.405  51.5778  14.0984    0.1331
 0ZM  HE3   H  HCR6   0   0.236  52.3866  11.0513   -4.2133
 0ZM  HZ2   H  HCR6   0   0.253  49.7624  11.9590   -0.0581
 0ZM  HZ3   H  HCR6   0   0.239  50.5337   9.5743   -3.5456
 0ZM  HH2   H  HCR6   0   0.243  49.2289  10.0216   -1.5017

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
 0ZM  C1    O1    single    1.403  0.020  1.403
 0ZM  C1    C2    single    1.534  0.020  1.534
 0ZM  C1    O5    single    1.397  0.020  1.397
 0ZM  C1    H1    single    0.970  0.020  1.090
 0ZM  O1    P     single    1.661  0.020  1.661
 0ZM  C2    O2    single    1.411  0.020  1.411
 0ZM  C2    C3    single    1.532  0.020  1.532
 0ZM  C2    H2    single    0.970  0.020  1.090
 0ZM  O2    HO2   single    0.850  0.020  0.980
 0ZM  C3    O3    single    1.400  0.020  1.400
 0ZM  C3    C4    single    1.523  0.020  1.523
 0ZM  C3    H3    single    0.970  0.020  1.090
 0ZM  O3    HO3   single    0.850  0.020  0.980
 0ZM  C4    O4    single    1.407  0.020  1.407
 0ZM  C4    C5    single    1.529  0.020  1.529
 0ZM  C4    H4    single    0.970  0.020  1.090
 0ZM  O4    HO4   single    0.850  0.020  0.980
 0ZM  C5    O5    single    1.425  0.020  1.425
 0ZM  C5    C6    single    1.514  0.020  1.514
 0ZM  C5    H5    single    0.970  0.020  1.090
 0ZM  C6    H61   single    0.970  0.020  1.090
 0ZM  C6    H62   single    0.970  0.020  1.090
 0ZM  C6    H63   single    0.970  0.020  1.090
 0ZM  P     O1P   deloc     1.505  0.020  1.505
 0ZM  P     O2P   deloc     1.498  0.020  1.498
 0ZM  N     CA    single    1.458  0.019  1.458
 0ZM  N     H     single    0.860  0.020  0.860
 0ZM  CA    C     single    1.525  0.021  1.525
 0ZM  CA    CB    single    1.521  0.033  1.521
 0ZM  CA    HA    single    0.970  0.020  0.970
 0ZM  C     O     double    1.231  0.020  1.231
 0ZM  CB    CG    single    1.530  0.020  1.530
 0ZM  CB    HB2   single    0.970  0.020  1.090
 0ZM  CB    HB3   single    0.970  0.020  1.090
 0ZM  CG    CD1   single    1.525  0.020  1.525
 0ZM  CG    CD2   single    1.525  0.020  1.525
 0ZM  CG    HG    single    0.970  0.020  1.090
 0ZM  CD1   HD11  single    0.970  0.020  1.090
 0ZM  CD1   HD12  single    0.970  0.020  1.090
 0ZM  CD1   HD13  single    0.970  0.020  1.090
 0ZM  CD2   HD21  single    0.970  0.020  1.090
 0ZM  CD2   HD22  single    0.970  0.020  1.090
 0ZM  CD2   HD23  single    0.970  0.020  1.090
 0ZM  N1    CA1   single    1.440  0.020  1.440
 0ZM  N1    H6    single    0.860  0.020  1.020
 0ZM  CA1   C7    single    1.544  0.020  1.544
 0ZM  CA1   CB1   single    1.542  0.020  1.542
 0ZM  CA1   HA1   single    0.970  0.020  1.090
 0ZM  C7    O6    deloc     1.259  0.020  1.259
 0ZM  C7    OXT   deloc     1.236  0.020  1.236
 0ZM  CB1   CG1   single    1.493  0.020  1.493
 0ZM  CB1   HB21  single    0.970  0.020  1.090
 0ZM  CB1   HB31  single    0.970  0.020  1.090
 0ZM  CG1   CD11  aromatic  1.367  0.020  1.367
 0ZM  CG1   CD21  aromatic  1.437  0.020  1.437
 0ZM  CD11  NE1   aromatic  1.367  0.020  1.367
 0ZM  CD11  HD1   aromatic  0.930  0.020  1.080
 0ZM  CD21  CE2   aromatic  1.414  0.020  1.414
 0ZM  CD21  CE3   aromatic  1.401  0.020  1.401
 0ZM  NE1   CE2   aromatic  1.363  0.020  1.363
 0ZM  NE1   HE1   aromatic  0.860  0.020  1.020
 0ZM  CE2   CZ2   aromatic  1.394  0.020  1.394
 0ZM  CE3   CZ3   aromatic  1.381  0.020  1.381
 0ZM  CE3   HE3   aromatic  0.930  0.020  1.080
 0ZM  CZ2   CH2   aromatic  1.381  0.020  1.381
 0ZM  CZ2   HZ2   single    0.930  0.020  1.080
 0ZM  CZ3   CH2   aromatic  1.405  0.020  1.405
 0ZM  CZ3   HZ3   single    0.930  0.020  1.080
 0ZM  CH2   HH2   aromatic  0.930  0.020  1.080
 0ZM  P     N     single    1.713  0.020  1.713
 0ZM  C     N1    single    1.339  0.020  1.339

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
 0ZM  H1    C1    O5    105.27  3.000
 0ZM  H1    C1    C2    108.90  3.000
 0ZM  O5    C1    C2    110.09  3.000
 0ZM  H1    C1    O1    110.98  3.000
 0ZM  O5    C1    O1    108.24  3.000
 0ZM  C2    C1    O1    113.07  3.000
 0ZM  P     O1    C1    122.99  3.000
 0ZM  H2    C2    C3    109.03  3.000
 0ZM  H2    C2    O2    105.58  3.000
 0ZM  C3    C2    O2    113.40  3.000
 0ZM  H2    C2    C1    108.70  3.000
 0ZM  C3    C2    C1    109.93  3.000
 0ZM  O2    C2    C1    110.02  3.000
 0ZM  HO2   O2    C2    109.72  3.000
 0ZM  H3    C3    C4    106.76  3.000
 0ZM  H3    C3    O3    110.91  3.000
 0ZM  C4    C3    O3    108.34  3.000
 0ZM  H3    C3    C2    107.04  3.000
 0ZM  C4    C3    C2    110.45  3.000
 0ZM  O3    C3    C2    113.15  3.000
 0ZM  HO3   O3    C3    107.57  3.000
 0ZM  H4    C4    C5    108.37  3.000
 0ZM  H4    C4    O4    110.12  3.000
 0ZM  C5    C4    O4    108.12  3.000
 0ZM  H4    C4    C3    109.14  3.000
 0ZM  C5    C4    C3    109.71  3.000
 0ZM  O4    C4    C3    111.34  3.000
 0ZM  HO4   O4    C4    107.22  3.000
 0ZM  H5    C5    C6    108.99  3.000
 0ZM  H5    C5    O5    109.99  3.000
 0ZM  C6    C5    O5    106.96  3.000
 0ZM  H5    C5    C4    108.09  3.000
 0ZM  C6    C5    C4    112.86  3.000
 0ZM  O5    C5    C4    109.94  3.000
 0ZM  C5    O5    C1    116.04  3.000
 0ZM  H63   C6    H62   108.41  3.000
 0ZM  H63   C6    H61   108.17  3.000
 0ZM  H62   C6    H61   107.65  3.000
 0ZM  H63   C6    C5    111.11  3.000
 0ZM  H62   C6    C5    110.80  3.000
 0ZM  H61   C6    C5    110.58  3.000
 0ZM  N     P     O2P   107.96  3.000
 0ZM  N     P     O1P   113.41  3.000
 0ZM  O2P   P     O1P   118.95  3.000
 0ZM  N     P     O1     95.93  3.000
 0ZM  O2P   P     O1    108.91  3.000
 0ZM  O1P   P     O1    109.18  3.000
 0ZM  H     N     CA    114.00  3.000
 0ZM  H     N     P     114.03  3.000
 0ZM  CA    N     P     117.69  3.000
 0ZM  HA    CA    CB    109.00  3.000
 0ZM  HA    CA    C     110.00  3.000
 0ZM  CB    CA    C     110.50  1.500
 0ZM  HA    CA    N     110.00  3.000
 0ZM  CB    CA    N     110.40  1.500
 0ZM  C     CA    N     111.00  2.800
 0ZM  N1    C     O     123.48  3.000
 0ZM  N1    C     CA    114.50  3.000
 0ZM  O     C     CA    120.80  1.700
 0ZM  HB3   CB    HB2   106.25  3.000
 0ZM  HB3   CB    CG    109.04  3.000
 0ZM  HB2   CB    CG    109.03  3.000
 0ZM  HB3   CB    CA    108.44  3.000
 0ZM  HB2   CB    CA    107.86  3.000
 0ZM  CG    CB    CA    115.80  3.000
 0ZM  HG    CG    CD2   107.42  3.000
 0ZM  HG    CG    CD1   107.99  3.000
 0ZM  CD2   CG    CD1   110.50  3.000
 0ZM  HG    CG    CB    108.82  3.000
 0ZM  CD2   CG    CB    109.86  3.000
 0ZM  CD1   CG    CB    112.10  3.000
 0ZM  HD13  CD1   HD12  107.61  3.000
 0ZM  HD13  CD1   HD11  107.18  3.000
 0ZM  HD12  CD1   HD11  107.77  3.000
 0ZM  HD13  CD1   CG    110.88  3.000
 0ZM  HD12  CD1   CG    110.79  3.000
 0ZM  HD11  CD1   CG    112.40  3.000
 0ZM  HD23  CD2   HD22  107.62  3.000
 0ZM  HD23  CD2   HD21  107.72  3.000
 0ZM  HD22  CD2   HD21  107.63  3.000
 0ZM  HD23  CD2   CG    111.44  3.000
 0ZM  HD22  CD2   CG    111.06  3.000
 0ZM  HD21  CD2   CG    111.18  3.000
 0ZM  H6    N1    CA1   112.95  3.000
 0ZM  H6    N1    C     119.69  3.000
 0ZM  CA1   N1    C     125.51  3.000
 0ZM  HA1   CA1   CB1   106.88  3.000
 0ZM  HA1   CA1   C7    107.23  3.000
 0ZM  CB1   CA1   C7    111.66  3.000
 0ZM  HA1   CA1   N1    108.93  3.000
 0ZM  CB1   CA1   N1    112.76  3.000
 0ZM  C7    CA1   N1    109.19  3.000
 0ZM  OXT   C7    O6    127.24  3.000
 0ZM  OXT   C7    CA1   116.73  3.000
 0ZM  O6    C7    CA1   116.03  3.000
 0ZM  HB31  CB1   HB21  106.07  3.000
 0ZM  HB31  CB1   CG1   108.89  3.000
 0ZM  HB21  CB1   CG1   110.65  3.000
 0ZM  HB31  CB1   CA1   107.50  3.000
 0ZM  HB21  CB1   CA1   108.01  3.000
 0ZM  CG1   CB1   CA1   115.28  3.000
 0ZM  CD21  CG1   CD11  105.70  3.000
 0ZM  CD21  CG1   CB1   128.75  3.000
 0ZM  CD11  CG1   CB1   125.55  3.000
 0ZM  HD1   CD11  NE1   120.35  3.000
 0ZM  HD1   CD11  CG1   129.06  3.000
 0ZM  NE1   CD11  CG1   110.58  3.000
 0ZM  CE3   CD21  CE2   118.57  3.000
 0ZM  CE3   CD21  CG1   134.24  3.000
 0ZM  CE2   CD21  CG1   107.18  3.000
 0ZM  HE1   NE1   CE2   125.78  3.000
 0ZM  HE1   NE1   CD11  125.04  3.000
 0ZM  CE2   NE1   CD11  109.16  3.000
 0ZM  CZ2   CE2   NE1   130.19  3.000
 0ZM  CZ2   CE2   CD21  122.43  3.000
 0ZM  NE1   CE2   CD21  107.38  3.000
 0ZM  HE3   CE3   CZ3   120.23  3.000
 0ZM  HE3   CE3   CD21  120.55  3.000
 0ZM  CZ3   CE3   CD21  119.22  3.000
 0ZM  HZ2   CZ2   CH2   121.21  3.000
 0ZM  HZ2   CZ2   CE2   121.24  3.000
 0ZM  CH2   CZ2   CE2   117.55  3.000
 0ZM  HZ3   CZ3   CH2   119.20  3.000
 0ZM  HZ3   CZ3   CE3   119.66  3.000
 0ZM  CH2   CZ3   CE3   121.15  3.000
 0ZM  HH2   CH2   CZ3   119.48  3.000
 0ZM  HH2   CH2   CZ2   119.43  3.000
 0ZM  CZ3   CH2   CZ2   121.09  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
 0ZM  CONST_01  CE2   NE1   CD11  CG1     0.00   0.0  0
 0ZM  CONST_02  NE1   CE2   CD21  CG1     0.00   0.0  0
 0ZM  CONST_03  CZ2   CE2   CD21  CG1   180.00   0.0  0
 0ZM  CONST_04  CZ3   CE3   CD21  CG1   180.00   0.0  0
 0ZM  CONST_05  CE2   CD21  CG1   CD11    0.00   0.0  0
 0ZM  CONST_06  CE3   CD21  CG1   CD11  180.00   0.0  0
 0ZM  CONST_07  CD21  CE2   NE1   CD11    0.00   0.0  0
 0ZM  CONST_08  CZ2   CE2   NE1   CD11  180.00   0.0  0
 0ZM  CONST_09  NE1   CD11  CG1   CD21    0.00   0.0  0
 0ZM  CONST_10  CH2   CZ2   CE2   CD21    0.00   0.0  0
 0ZM  CONST_11  CH2   CZ3   CE3   CD21    0.00   0.0  0
 0ZM  CONST_12  CE3   CD21  CE2   NE1   180.00   0.0  0
 0ZM  CONST_13  CH2   CZ2   CE2   NE1   180.00   0.0  0
 0ZM  CONST_14  CZ3   CE3   CD21  CE2     0.00   0.0  0
 0ZM  CONST_15  CZ3   CH2   CZ2   CE2     0.00   0.0  0
 0ZM  CONST_16  CZ2   CE2   CD21  CE3     0.00   0.0  0
 0ZM  CONST_17  CZ2   CH2   CZ3   CE3     0.00   0.0  0
 0ZM  CONST_18  NE1   CD11  CG1   CB1   180.00   0.0  0
 0ZM  CONST_19  CE2   CD21  CG1   CB1   180.00   0.0  0
 0ZM  CONST_20  CE3   CD21  CG1   CB1     0.00   0.0  0
 0ZM  CONST_21  HE1   NE1   CD11  CG1   180.00   0.0  0
 0ZM  CONST_22  HE3   CE3   CD21  CG1     0.00   0.0  0
 0ZM  CONST_23  HD1   CD11  CG1   CD21  180.00   0.0  0
 0ZM  CONST_24  HH2   CH2   CZ2   CE2   180.00   0.0  0
 0ZM  CONST_25  HZ2   CZ2   CE2   CD21  180.00   0.0  0
 0ZM  CONST_26  HZ3   CZ3   CE3   CD21  180.00   0.0  0
 0ZM  CONST_27  CA1   N1    C     CA    180.00   0.0  0
 0ZM  CONST_28  CA1   N1    C     O       0.00   0.0  0
 0ZM  CONST_29  H6    N1    C     CA      0.00   0.0  0
 0ZM  Var_01    CD11  CG1   CB1   CA1   -98.01  30.0  2
 0ZM  Var_02    O1P   P     O1    C1    -11.10  30.0  3
 0ZM  Var_03    CA    N     P     O1    171.06  30.0  3
 0ZM  Var_04    CD1   CG    CB    CA     65.99  30.0  3
 0ZM  Var_05    HD11  CD1   CG    CB    -61.86  30.0  3
 0ZM  Var_06    HD21  CD2   CG    CB    178.83  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
 0ZM  chir_01  C1   O1  C2   O5  negativ
 0ZM  chir_02  C2   O2  C1   C3  negativ
 0ZM  chir_03  C3   O3  C2   C4  negativ
 0ZM  chir_04  C4   O4  C5   C3  negativ
 0ZM  chir_05  C5   O5  C4   C6  positiv
 0ZM  chir_07  CA   N   C    CB  positiv
 0ZM  chir_08  CA1  N1  CB1  C7  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
 0ZM  plan-1  CB1   0.020
 0ZM  plan-1  CG1   0.020
 0ZM  plan-1  CD11  0.020
 0ZM  plan-1  CD21  0.020
 0ZM  plan-1  NE1   0.020
 0ZM  plan-1  CE2   0.020
 0ZM  plan-1  CE3   0.020
 0ZM  plan-1  CZ2   0.020
 0ZM  plan-1  CZ3   0.020
 0ZM  plan-1  CH2   0.020
 0ZM  plan-1  HD1   0.020
 0ZM  plan-1  HE1   0.020
 0ZM  plan-1  HE3   0.020
 0ZM  plan-1  HZ2   0.020
 0ZM  plan-1  HZ3   0.020
 0ZM  plan-1  HH2   0.020
 0ZM  plan-2  CA    0.020
 0ZM  plan-2  C     0.020
 0ZM  plan-2  O     0.020
 0ZM  plan-2  N1    0.020
 0ZM  plan-2  CA1   0.020
 0ZM  plan-2  H6    0.020
 0ZM  plan-3  CA1   0.020
 0ZM  plan-3  C7    0.020
 0ZM  plan-3  O6    0.020
 0ZM  plan-3  OXT   0.020

