# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:03:18 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@@H](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N
#
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
 3ZD  3ZD  (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide  ligand  68  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3ZD
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
 3ZD  C1    C  CR16  0  -0.288   7.3433   0.8865   0.3489
 3ZD  C2    C  CR6   0   0.095   5.9683   0.9733   0.1610
 3ZD  C3    C  CH2   0  -0.347   5.3293   2.3290  -0.0175
 3ZD  N1    N  NH1   0  -0.630   4.1480   2.3201  -0.8442
 3ZD  C4    C  CR16  0  -0.284   5.2213  -0.2012   0.1808
 3ZD  C5    C  CR16  0  -0.257   5.8340  -1.4265   0.3847
 3ZD  C6    C  CR6   0   0.033   7.2095  -1.5120   0.5884
 3ZD  C7    C  C     0   0.332   7.8434  -2.8429   0.7959
 3ZD  N2    N  N     0  -0.652   7.2645  -3.8784   0.3209
 3ZD  C8    C  CR16  0  -0.278   7.9582  -0.3375   0.5649
 3ZD  N3    N  NH2   0  -0.823   9.0439  -2.8201   1.4460
 3ZD  C9    C  C     0   0.554   2.8988   2.3989  -0.3672
 3ZD  C10   C  CH1   0  -0.198   1.8178   2.4926  -1.4409
 3ZD  C11   C  CH3   0  -0.652   1.7856   3.9095  -2.0190
 3ZD  N4    N  NH1   0  -0.643   0.5622   2.1207  -0.8360
 3ZD  O1    O  O     0  -0.484   2.6231   2.4361   0.8227
 3ZD  C14   C  C     0   0.572  -0.5055   1.7272  -1.5392
 3ZD  C15   C  CH1   0  -0.221  -1.7557   1.4707  -0.6926
 3ZD  C16   C  CH2   0  -0.522  -2.3713   2.7969  -0.2084
 3ZD  N5    N  NC1   0  -0.733  -2.7308   0.7159  -1.4400
 3ZD  O2    O  O     0  -0.478  -0.5159   1.6039  -2.7531
 3ZD  S1    S  S     0   1.372  -2.9700  -0.8884  -1.2012
 3ZD  C17   C  CH2   0  -0.703  -4.2680  -0.9317   0.0416
 3ZD  O4    O  OS    0  -0.666  -3.5008  -1.4269  -2.4446
 3ZD  O5    O  OS    0  -0.660  -1.7808  -1.4912  -0.6129
 3ZD  C18   C  CR16  0  -0.261  -5.1842  -5.0029   1.0024
 3ZD  C19   C  CR16  0  -0.241  -4.2163  -4.3181   1.7259
 3ZD  C20   C  CR16  0  -0.283  -3.9214  -2.9984   1.4162
 3ZD  C21   C  CR6   0   0.124  -4.5967  -2.3491   0.3864
 3ZD  C22   C  CR16  0  -0.281  -5.5629  -3.0419  -0.3380
 3ZD  C23   C  CR16  0  -0.241  -5.8584  -4.3618  -0.0289
 3ZD  C24   C  CR16  0  -0.263  -5.7182   1.8803   2.3245
 3ZD  C25   C  CR16  0  -0.243  -4.4240   1.8343   2.8283
 3ZD  C26   C  CR16  0  -0.302  -3.3490   2.1609   2.0130
 3ZD  C27   C  CR6   0   0.133  -3.5485   2.5329   0.6848
 3ZD  C28   C  CR16  0  -0.296  -4.8490   2.5814   0.1923
 3ZD  C29   C  CR16  0  -0.245  -5.9280   2.2604   1.0059
 3ZD  H1    H  HCR6  0   0.256   7.9489   1.7845   0.3189
 3ZD  H8    H  HCR6  0   0.258   9.0336  -0.3663   0.6852
 3ZD  H31C  H  HCH2  0   0.275   5.0611   2.7374   0.9577
 3ZD  H32C  H  HCH2  0   0.274   6.0541   3.0177  -0.4541
 3ZD  H4    H  HCR6  0   0.253   4.1493  -0.1696   0.0340
 3ZD  HA    H  HNH1  0   0.412   4.2817   2.2487  -1.8409
 3ZD  H5    H  HCR6  0   0.255   5.2381  -2.3292   0.3936
 3ZD  H2    H  H     0   0.323   7.7775  -4.7246   0.5535
 3ZD  H31N  H  HNH2  0   0.395   9.2179  -2.0829   2.1091
 3ZD  H32N  H  HNH2  0   0.391   9.4455  -3.7056   1.7105
 3ZD  H10   H  HCH1  0   0.283   2.0472   1.7839  -2.2410
 3ZD  H111  H  HCH3  0   0.254   1.0002   3.9927  -2.7684
 3ZD  H112  H  HCH3  0   0.238   1.5958   4.6426  -1.2346
 3ZD  H113  H  HCH3  0   0.242   2.7317   4.1562  -2.5000
 3ZD  HB    H  HNH1  0   0.403   0.5051   2.1956   0.1698
 3ZD  H15   H  HCH1  0   0.296  -1.4632   0.8921   0.1869
 3ZD  H161  H  HCH2  0   0.270  -1.6117   3.3702   0.3262
 3ZD  H162  H  HCH2  0   0.272  -2.6702   3.3920  -1.0744
 3ZD  HC    H  HNC1  0   0.417  -2.9138   1.0210  -2.3887
 3ZD  H171  H  HCH2  0   0.312  -3.8996  -0.3676   0.9008
 3ZD  H172  H  HCH2  0   0.320  -5.1157  -0.3907  -0.3782
 3ZD  H19   H  HCR6  0   0.260  -3.6907  -4.8129   2.5321
 3ZD  H23   H  HCR6  0   0.260  -6.6153  -4.8911  -0.5929
 3ZD  H20   H  HCR6  0   0.256  -3.1697  -2.4662   1.9863
 3ZD  H22   H  HCR6  0   0.258  -6.0953  -2.5440  -1.1393
 3ZD  H24   H  HCR6  0   0.256  -6.5584   1.6268   2.9580
 3ZD  H25   H  HCR6  0   0.257  -4.2507   1.5458   3.8571
 3ZD  H29   H  HCR6  0   0.256  -6.9334   2.3029   0.6070
 3ZD  H26   H  HCR6  0   0.251  -2.3421   2.1209   2.4139
 3ZD  H28   H  HCR6  0   0.249  -5.0200   2.8660  -0.8389
 3ZD  H18   H  HCR6  0   0.261  -5.4158  -6.0319   1.2445

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
 3ZD  C1   C2    aromatic  1.390  0.020  1.390
 3ZD  C1   C8    aromatic  1.387  0.020  1.387
 3ZD  C2   C3    single    1.509  0.020  1.509
 3ZD  C2   C4    aromatic  1.392  0.020  1.392
 3ZD  C3   N1    single    1.442  0.020  1.442
 3ZD  N1   C9    single    1.339  0.020  1.339
 3ZD  C4   C5    aromatic  1.385  0.020  1.385
 3ZD  C5   C6    aromatic  1.393  0.020  1.393
 3ZD  C6   C7    single    1.489  0.020  1.489
 3ZD  C6   C8    aromatic  1.393  0.020  1.393
 3ZD  C7   N2    double    1.278  0.020  1.278
 3ZD  C7   N3    single    1.365  0.020  1.365
 3ZD  C9   C10   single    1.526  0.020  1.526
 3ZD  C9   O1    double    1.222  0.020  1.222
 3ZD  C10  C11   single    1.531  0.020  1.531
 3ZD  C10  N4    single    1.443  0.020  1.443
 3ZD  N4   C14   single    1.338  0.020  1.338
 3ZD  C14  C15   single    1.532  0.020  1.532
 3ZD  C14  O2    double    1.220  0.020  1.220
 3ZD  C15  C16   single    1.540  0.020  1.540
 3ZD  C15  N5    single    1.442  0.020  1.442
 3ZD  C16  C27   single    1.501  0.020  1.501
 3ZD  N5   S1    single    1.640  0.020  1.640
 3ZD  S1   C17   single    1.798  0.020  1.798
 3ZD  S1   O4    double    1.455  0.020  1.455
 3ZD  S1   O5    double    1.457  0.020  1.457
 3ZD  C17  C21   single    1.495  0.020  1.495
 3ZD  C18  C19   aromatic  1.389  0.020  1.389
 3ZD  C18  C23   aromatic  1.389  0.020  1.389
 3ZD  C19  C20   aromatic  1.387  0.020  1.387
 3ZD  C20  C21   aromatic  1.392  0.020  1.392
 3ZD  C21  C22   aromatic  1.392  0.020  1.392
 3ZD  C22  C23   aromatic  1.388  0.020  1.388
 3ZD  C24  C25   aromatic  1.390  0.020  1.390
 3ZD  C24  C29   aromatic  1.388  0.020  1.388
 3ZD  C25  C26   aromatic  1.388  0.020  1.388
 3ZD  C26  C27   aromatic  1.394  0.020  1.394
 3ZD  C27  C28   aromatic  1.391  0.020  1.391
 3ZD  C28  C29   aromatic  1.389  0.020  1.389
 3ZD  C1   H1    single    0.930  0.020  1.080
 3ZD  C8   H8    single    0.930  0.020  1.080
 3ZD  C3   H31C  single    0.970  0.020  1.090
 3ZD  C3   H32C  single    0.970  0.020  1.090
 3ZD  C4   H4    single    0.930  0.020  1.080
 3ZD  N1   HA    single    0.860  0.020  1.020
 3ZD  C5   H5    single    0.930  0.020  1.080
 3ZD  N2   H2    single    0.890  0.020  1.040
 3ZD  N3   H31N  single    0.890  0.020  1.040
 3ZD  N3   H32N  single    0.890  0.020  1.040
 3ZD  C10  H10   single    0.970  0.020  1.090
 3ZD  C11  H111  single    0.970  0.020  1.090
 3ZD  C11  H112  single    0.970  0.020  1.090
 3ZD  C11  H113  single    0.970  0.020  1.090
 3ZD  N4   HB    single    0.860  0.020  1.020
 3ZD  C15  H15   single    0.970  0.020  1.090
 3ZD  C16  H161  single    0.970  0.020  1.090
 3ZD  C16  H162  single    0.970  0.020  1.090
 3ZD  N5   HC    single    0.890  0.020  1.040
 3ZD  C17  H171  single    0.970  0.020  1.090
 3ZD  C17  H172  single    0.970  0.020  1.090
 3ZD  C18  H18   single    0.930  0.020  1.080
 3ZD  C19  H19   single    0.930  0.020  1.080
 3ZD  C23  H23   single    0.930  0.020  1.080
 3ZD  C20  H20   single    0.930  0.020  1.080
 3ZD  C22  H22   single    0.930  0.020  1.080
 3ZD  C24  H24   single    0.930  0.020  1.080
 3ZD  C25  H25   single    0.930  0.020  1.080
 3ZD  C29  H29   single    0.930  0.020  1.080
 3ZD  C26  H26   single    0.930  0.020  1.080
 3ZD  C28  H28   single    0.930  0.020  1.080

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
 3ZD  H1    C1   C8    119.21  3.000
 3ZD  H1    C1   C2    119.82  3.000
 3ZD  C8    C1   C2    120.97  3.000
 3ZD  C4    C2   C3    122.16  3.000
 3ZD  C4    C2   C1    118.43  3.000
 3ZD  C3    C2   C1    119.39  3.000
 3ZD  H32C  C3   H31C  106.55  3.000
 3ZD  H32C  C3   N1    108.59  3.000
 3ZD  H31C  C3   N1    108.27  3.000
 3ZD  H32C  C3   C2    109.45  3.000
 3ZD  H31C  C3   C2    109.55  3.000
 3ZD  N1    C3   C2    114.15  3.000
 3ZD  HA    N1   C9    118.68  3.000
 3ZD  HA    N1   C3    117.29  3.000
 3ZD  C9    N1   C3    124.03  3.000
 3ZD  H4    C4   C5    118.94  3.000
 3ZD  H4    C4   C2    120.32  3.000
 3ZD  C5    C4   C2    120.73  3.000
 3ZD  H5    C5   C6    119.44  3.000
 3ZD  H5    C5   C4    119.72  3.000
 3ZD  C6    C5   C4    120.84  3.000
 3ZD  C8    C6   C7    121.82  3.000
 3ZD  C8    C6   C5    118.45  3.000
 3ZD  C7    C6   C5    119.72  3.000
 3ZD  N3    C7   N2    126.07  3.000
 3ZD  N3    C7   C6    115.21  3.000
 3ZD  N2    C7   C6    118.66  3.000
 3ZD  H2    N2   C7    111.15  3.000
 3ZD  H8    C8   C6    120.64  3.000
 3ZD  H8    C8   C1    118.77  3.000
 3ZD  C6    C8   C1    120.56  3.000
 3ZD  H32N  N3   H31N  113.69  3.000
 3ZD  H32N  N3   C7    117.44  3.000
 3ZD  H31N  N3   C7    118.54  3.000
 3ZD  O1    C9   C10   121.55  3.000
 3ZD  O1    C9   N1    123.98  3.000
 3ZD  C10   C9   N1    114.43  3.000
 3ZD  H10   C10  N4    108.81  3.000
 3ZD  H10   C10  C11   109.15  3.000
 3ZD  N4    C10  C11   112.25  3.000
 3ZD  H10   C10  C9    109.05  3.000
 3ZD  N4    C10  C9    107.80  3.000
 3ZD  C11   C10  C9    109.72  3.000
 3ZD  H113  C11  H112  108.45  3.000
 3ZD  H113  C11  H111  107.77  3.000
 3ZD  H112  C11  H111  108.56  3.000
 3ZD  H113  C11  C10   110.98  3.000
 3ZD  H112  C11  C10   110.76  3.000
 3ZD  H111  C11  C10   110.24  3.000
 3ZD  HB    N4   C14   120.01  3.000
 3ZD  HB    N4   C10   116.59  3.000
 3ZD  C14   N4   C10   123.38  3.000
 3ZD  O2    C14  C15   121.74  3.000
 3ZD  O2    C14  N4    124.02  3.000
 3ZD  C15   C14  N4    114.22  3.000
 3ZD  H15   C15  N5    108.73  3.000
 3ZD  H15   C15  C16   108.05  3.000
 3ZD  N5    C15  C16   110.08  3.000
 3ZD  H15   C15  C14   108.37  3.000
 3ZD  N5    C15  C14   110.68  3.000
 3ZD  C16   C15  C14   110.84  3.000
 3ZD  H162  C16  H161  107.01  3.000
 3ZD  H162  C16  C27   110.67  3.000
 3ZD  H161  C16  C27   110.28  3.000
 3ZD  H162  C16  C15   109.22  3.000
 3ZD  H161  C16  C15   109.15  3.000
 3ZD  C27   C16  C15   110.43  3.000
 3ZD  HC    N5   S1    113.87  3.000
 3ZD  HC    N5   C15   116.73  3.000
 3ZD  S1    N5   C15   122.37  3.000
 3ZD  O5    S1   O4    119.31  3.000
 3ZD  O5    S1   C17   107.47  3.000
 3ZD  O4    S1   C17   108.57  3.000
 3ZD  O5    S1   N5    110.15  3.000
 3ZD  O4    S1   N5    106.91  3.000
 3ZD  C17   S1   N5    103.28  3.000
 3ZD  H172  C17  H171  108.00  3.000
 3ZD  H172  C17  C21   112.86  3.000
 3ZD  H171  C17  C21   112.48  3.000
 3ZD  H172  C17  S1    106.46  3.000
 3ZD  H171  C17  S1    106.74  3.000
 3ZD  C21   C17  S1    109.94  3.000
 3ZD  H18   C18  C23   120.08  3.000
 3ZD  H18   C18  C19   120.09  3.000
 3ZD  C23   C18  C19   119.83  3.000
 3ZD  H19   C19  C20   119.87  3.000
 3ZD  H19   C19  C18   120.08  3.000
 3ZD  C20   C19  C18   120.06  3.000
 3ZD  H20   C20  C21   119.79  3.000
 3ZD  H20   C20  C19   119.83  3.000
 3ZD  C21   C20  C19   120.38  3.000
 3ZD  C22   C21  C20   119.30  3.000
 3ZD  C22   C21  C17   120.28  3.000
 3ZD  C20   C21  C17   120.40  3.000
 3ZD  H22   C22  C23   119.83  3.000
 3ZD  H22   C22  C21   119.82  3.000
 3ZD  C23   C22  C21   120.35  3.000
 3ZD  H23   C23  C22   119.88  3.000
 3ZD  H23   C23  C18   120.05  3.000
 3ZD  C22   C23  C18   120.08  3.000
 3ZD  H24   C24  C29   120.18  3.000
 3ZD  H24   C24  C25   120.20  3.000
 3ZD  C29   C24  C25   119.62  3.000
 3ZD  H25   C25  C26   119.80  3.000
 3ZD  H25   C25  C24   120.17  3.000
 3ZD  C26   C25  C24   120.03  3.000
 3ZD  H26   C26  C27   119.67  3.000
 3ZD  H26   C26  C25   119.56  3.000
 3ZD  C27   C26  C25   120.78  3.000
 3ZD  C28   C27  C26   118.71  3.000
 3ZD  C28   C27  C16   121.08  3.000
 3ZD  C26   C27  C16   120.12  3.000
 3ZD  H28   C28  C29   119.71  3.000
 3ZD  H28   C28  C27   119.58  3.000
 3ZD  C29   C28  C27   120.71  3.000
 3ZD  H29   C29  C28   119.78  3.000
 3ZD  H29   C29  C24   120.07  3.000
 3ZD  C28   C29  C24   120.15  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
 3ZD  CONST_01  C5    C4   C2   C1      0.00   0.0  0
 3ZD  CONST_02  C5    C6   C8   C1      0.00   0.0  0
 3ZD  CONST_03  C6    C8   C1   C2      0.00   0.0  0
 3ZD  CONST_04  C6    C5   C4   C2      0.00   0.0  0
 3ZD  CONST_05  C8    C1   C2   C4      0.00   0.0  0
 3ZD  CONST_06  C8    C6   C5   C4      0.00   0.0  0
 3ZD  CONST_07  C21   C20  C19  C18     0.00   0.0  0
 3ZD  CONST_08  C21   C22  C23  C18     0.00   0.0  0
 3ZD  CONST_09  C22   C23  C18  C19     0.00   0.0  0
 3ZD  CONST_10  C22   C21  C20  C19     0.00   0.0  0
 3ZD  CONST_11  C23   C18  C19  C20     0.00   0.0  0
 3ZD  CONST_12  C23   C22  C21  C20     0.00   0.0  0
 3ZD  CONST_13  C27   C26  C25  C24     0.00   0.0  0
 3ZD  CONST_14  C27   C28  C29  C24     0.00   0.0  0
 3ZD  CONST_15  C28   C29  C24  C25     0.00   0.0  0
 3ZD  CONST_16  C28   C27  C26  C25     0.00   0.0  0
 3ZD  CONST_17  C29   C24  C25  C26     0.00   0.0  0
 3ZD  CONST_18  C29   C28  C27  C26     0.00   0.0  0
 3ZD  CONST_19  C7    C6   C8   C1    180.00   0.0  0
 3ZD  CONST_20  C8    C1   C2   C3    180.00   0.0  0
 3ZD  CONST_21  C5    C4   C2   C3    180.00   0.0  0
 3ZD  CONST_22  C7    C6   C5   C4    180.00   0.0  0
 3ZD  CONST_23  C25   C26  C27  C16   180.00   0.0  0
 3ZD  CONST_24  C29   C28  C27  C16   180.00   0.0  0
 3ZD  CONST_25  C19   C20  C21  C17   180.00   0.0  0
 3ZD  CONST_26  C23   C22  C21  C17   180.00   0.0  0
 3ZD  CONST_27  H4    C4   C2   C1    180.00   0.0  0
 3ZD  CONST_28  H8    C8   C1   C2    180.00   0.0  0
 3ZD  CONST_29  H5    C5   C4   C2    180.00   0.0  0
 3ZD  CONST_30  H1    C1   C2   C4    180.00   0.0  0
 3ZD  CONST_31  H20   C20  C19  C18   180.00   0.0  0
 3ZD  CONST_32  H22   C22  C23  C18   180.00   0.0  0
 3ZD  CONST_33  H23   C23  C18  C19   180.00   0.0  0
 3ZD  CONST_34  H18   C18  C19  C20   180.00   0.0  0
 3ZD  CONST_35  H19   C19  C20  C21   180.00   0.0  0
 3ZD  CONST_36  H26   C26  C25  C24   180.00   0.0  0
 3ZD  CONST_37  H28   C28  C29  C24   180.00   0.0  0
 3ZD  CONST_38  H29   C29  C24  C25   180.00   0.0  0
 3ZD  CONST_39  H24   C24  C25  C26   180.00   0.0  0
 3ZD  CONST_40  H25   C25  C26  C27   180.00   0.0  0
 3ZD  CONST_41  H2    N2   C7   C6    180.00   0.0  0
 3ZD  CONST_43  H32N  N3   C7   C6    180.00   0.0  0
 3ZD  CONST_44  C10   C9   N1   C3    180.00   0.0  0
 3ZD  CONST_45  O1    C9   N1   C3      0.00   0.0  0
 3ZD  CONST_46  C15   C14  N4   C10   180.00   0.0  0
 3ZD  CONST_47  O2    C14  N4   C10     0.00   0.0  0
 3ZD  CONST_48  HA    N1   C9   C10     0.00   0.0  0
 3ZD  CONST_49  HB    N4   C14  C15     0.00   0.0  0
 3ZD  Var_01    N1    C3   C2   C1    149.71  30.0  2
 3ZD  Var_02    N2    C7   C6   C5     25.17  30.0  2
 3ZD  Var_03    C26   C27  C16  C15    78.43  30.0  2
 3ZD  Var_04    C20   C21  C17  S1     89.98  30.0  2
 3ZD  Var_05    C9    N1   C3   C2    103.50  30.0  3
 3ZD  Var_06    C21   C17  S1   N5   -179.37  30.0  3
 3ZD  Var_07    C17   S1   N5   C15    91.37  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
 3ZD  chir_01  C10  C9  C11  N4   positiv
 3ZD  chir_02  C15  N5  C14  C16  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
 3ZD  plan-1  C1    0.020
 3ZD  plan-1  C2    0.020
 3ZD  plan-1  C3    0.020
 3ZD  plan-1  C4    0.020
 3ZD  plan-1  C5    0.020
 3ZD  plan-1  C6    0.020
 3ZD  plan-1  C7    0.020
 3ZD  plan-1  C8    0.020
 3ZD  plan-1  H1    0.020
 3ZD  plan-1  H8    0.020
 3ZD  plan-1  H4    0.020
 3ZD  plan-1  H5    0.020
 3ZD  plan-2  C17   0.020
 3ZD  plan-2  C18   0.020
 3ZD  plan-2  C19   0.020
 3ZD  plan-2  C20   0.020
 3ZD  plan-2  C21   0.020
 3ZD  plan-2  C22   0.020
 3ZD  plan-2  C23   0.020
 3ZD  plan-2  H19   0.020
 3ZD  plan-2  H23   0.020
 3ZD  plan-2  H20   0.020
 3ZD  plan-2  H22   0.020
 3ZD  plan-2  H18   0.020
 3ZD  plan-3  C16   0.020
 3ZD  plan-3  C24   0.020
 3ZD  plan-3  C25   0.020
 3ZD  plan-3  C26   0.020
 3ZD  plan-3  C27   0.020
 3ZD  plan-3  C28   0.020
 3ZD  plan-3  C29   0.020
 3ZD  plan-3  H24   0.020
 3ZD  plan-3  H25   0.020
 3ZD  plan-3  H29   0.020
 3ZD  plan-3  H26   0.020
 3ZD  plan-3  H28   0.020
 3ZD  plan-4  C3    0.020
 3ZD  plan-4  N1    0.020
 3ZD  plan-4  C9    0.020
 3ZD  plan-4  C10   0.020
 3ZD  plan-4  O1    0.020
 3ZD  plan-4  HA    0.020
 3ZD  plan-5  C10   0.020
 3ZD  plan-5  N4    0.020
 3ZD  plan-5  C14   0.020
 3ZD  plan-5  C15   0.020
 3ZD  plan-5  O2    0.020
 3ZD  plan-5  HB    0.020
 3ZD  plan-6  C6    0.020
 3ZD  plan-6  C7    0.020
 3ZD  plan-6  N2    0.020
 3ZD  plan-6  N3    0.020
 3ZD  plan-6  H2    0.020
 3ZD  plan-6  H31N  0.020
 3ZD  plan-6  H32N  0.020

