# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 18:06:35 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(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
 ZSW  ZSW  (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium  ligand  70  37  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZSW
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
 ZSW  C1    C  C1     0  -0.244  -4.9749   3.2027  -1.0122
 ZSW  C2    C  C1     0  -0.244  -5.4418   2.2463  -1.8981
 ZSW  C3    C  C1     0  -0.280  -3.7705   2.9986  -0.3554
 ZSW  C4    C  C1     0  -0.288  -4.6971   1.0966  -2.1162
 ZSW  C5    C  CR16   0  -0.312   0.1800  -2.2578  -2.1514
 ZSW  C6    C  CR16   0  -0.365   1.4929  -1.8296  -2.2133
 ZSW  C7    C  C      0  -0.060  -3.0158   1.8463  -0.5679
 ZSW  C8    C  CR6    0  -0.203   0.0638  -1.6530   0.1831
 ZSW  C9    C  C      0   0.089  -3.4859   0.8765  -1.4666
 ZSW  C10   C  CR6    0   0.050  -0.5431  -2.1721  -0.9666
 ZSW  C11   C  CR6    0   0.320   2.0937  -1.2800  -1.0909
 ZSW  C12   C  CR6    0   0.339   1.3762  -1.1901   0.1065
 ZSW  C14   C  C1     0  -0.188  -4.5713  -2.7239   0.6224
 ZSW  C15   C  C      0   0.512  -1.6698   1.7456   0.0985
 ZSW  C17   C  C      0   0.415   7.5777   0.3661  -1.4218
 ZSW  C18   C  CH2    0  -0.396   0.1657   3.4975   2.3348
 ZSW  C20   C  CH1    0  -0.102  -0.4722   2.1110   2.2327
 ZSW  C22   C  CH3    0  -0.678  -0.8554   1.5811   3.6072
 ZSW  C23   C  CH2    0  -0.199   3.0507   0.2073   0.9165
 ZSW  C25   C  CH1    0  -0.007   4.0303  -0.5177   0.0193
 ZSW  C26   C  CH2    0  -0.408  -2.7412  -0.3954  -1.7698
 ZSW  C27   C  CH2    0  -0.417  -1.9832  -2.5978  -0.9742
 ZSW  C28   C  CH2    0  -0.359  -4.3147  -1.8867  -0.5904
 ZSW  C31   C  CH2    0  -0.446   5.2516   0.3180  -0.3029
 ZSW  N32   N  NH1    0  -0.621  -1.6522   2.1263   1.3834
 ZSW  N33   N  NT1    1  -0.558  -2.8987  -1.4423  -0.7203
 ZSW  O37   O  OC    -1  -0.601  -1.8270  -1.1188   1.5240
 ZSW  O35   O  O      0  -0.608   7.7890   1.3901  -0.7427
 ZSW  O36   O  OC     0  -0.470  -0.6796   1.3904  -0.5243
 ZSW  O34   O  OC     0  -0.532  -0.0771  -2.0667   2.5002
 ZSW  O38   O  OC    -1  -0.629   8.3327  -0.1133  -2.2927
 ZSW  O39   O  OC2    0  -0.471   1.9315  -0.6144   1.1965
 ZSW  O40   O  OC2    0  -0.486   3.3682  -0.8472  -1.2009
 ZSW  H1    H  H      0   0.267  -5.5365   4.1107  -0.8379
 ZSW  H2    H  H      0   0.267  -6.3775   2.3912  -2.4213
 ZSW  H3    H  H      0   0.267  -3.4014   3.7683   0.3106
 ZSW  H4    H  H      0   0.270  -5.0646   0.3503  -2.8104
 ZSW  H5    H  HCR6   0   0.256  -0.2880  -2.6637  -3.0393
 ZSW  H6    H  HCR6   0   0.265   2.0563  -1.9001  -3.1353
 ZSW  H261  H  HCH2   0   0.293  -3.1005  -0.8228  -2.7079
 ZSW  H262  H  HCH2   0   0.326  -1.6791  -0.1995  -1.8750
 ZSW  H271  H  HCH2   0   0.299  -2.2528  -3.0404  -1.9337
 ZSW  H272  H  HCH2   0   0.305  -2.1837  -3.3386  -0.2017
 ZSW  H131  H  H      0   0.252  -5.5870  -2.9679   2.4474
 ZSW  H132  H  H      0   0.248  -5.8694  -1.3646   1.5791
 ZSW  H14   H  H      0   0.268  -4.1138  -3.7057   0.6713
 ZSW  H281  H  HCH2   0   0.285  -4.5714  -2.4282  -1.5051
 ZSW  H282  H  HCH2   0   0.293  -4.9368  -0.9946  -0.5499
 ZSW  H32   H  HNH1   0   0.395  -2.5328   2.3181   1.8345
 ZSW  H291  H  HCH2   0   0.226   5.8371  -0.6898  -2.1243
 ZSW  H292  H  HCH2   0   0.227   6.5394  -1.3598  -0.6797
 ZSW  H181  H  HCH2   0   0.219   1.0145   3.4235   3.0211
 ZSW  H182  H  HCH2   0   0.212  -0.5468   4.1827   2.8062
 ZSW  H20   H  HCH1   0   0.261   0.2419   1.4250   1.7735
 ZSW  H191  H  HCH3   0   0.221   1.3367   3.3928   0.5135
 ZSW  H192  H  HCH3   0   0.218  -0.1886   4.2539   0.3251
 ZSW  H193  H  HCH3   0   0.229   1.1516   5.0234   1.1607
 ZSW  H221  H  HCH3   0   0.253  -1.2691   0.5772   3.5347
 ZSW  H222  H  HCH3   0   0.230   0.0186   1.5467   4.2571
 ZSW  H223  H  HCH3   0   0.218  -1.5940   2.2302   4.0845
 ZSW  H231  H  HCH2   0   0.256   3.5138   0.4475   1.8726
 ZSW  H232  H  HCH2   0   0.232   2.7273   1.1437   0.4448
 ZSW  H25   H  HCH1   0   0.239   4.3396  -1.4483   0.5157
 ZSW  H311  H  HCH2   0   0.223   4.9379   1.2483  -0.7860
 ZSW  H312  H  HCH2   0   0.230   5.7114   0.6058   0.6451
 ZSW  H33   H  HNT1   0   0.487  -2.5221  -1.1058   0.2648
 ZSW  C13   C  C2     0  -0.503  -5.3807  -2.3316   1.5973
 ZSW  C29   C  CH2    0  -0.587   6.2736  -0.4108  -1.1620
 ZSW  C19   C  CH3    0  -0.668   0.6411   4.0718   1.0092
 ZSW  C16   C  C      0   0.468  -0.6558  -1.6072   1.5194

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
 ZSW  C1   C2    aromatic  1.385  0.020  1.385
 ZSW  C1   C3    aromatic  1.387  0.020  1.387
 ZSW  C2   C4    aromatic  1.387  0.020  1.387
 ZSW  C3   C7    aromatic  1.394  0.020  1.394
 ZSW  C4   C9    aromatic  1.392  0.020  1.392
 ZSW  C5   C6    aromatic  1.382  0.020  1.382
 ZSW  C5   C10   aromatic  1.391  0.020  1.391
 ZSW  C6   C11   aromatic  1.387  0.020  1.387
 ZSW  C7   C9    aromatic  1.403  0.020  1.403
 ZSW  C7   C15   aromatic  1.505  0.020  1.505
 ZSW  C8   C10   aromatic  1.400  0.020  1.400
 ZSW  C8   C12   aromatic  1.394  0.020  1.394
 ZSW  C8   C16   aromatic  1.518  0.020  1.518
 ZSW  C9   C26   single    1.505  0.020  1.505
 ZSW  C10  C27   aromatic  1.502  0.020  1.502
 ZSW  C11  C12   aromatic  1.399  0.020  1.399
 ZSW  C11  O40   aromatic  1.350  0.020  1.350
 ZSW  C12  O39   aromatic  1.352  0.020  1.352
 ZSW  C13  C14   double    1.326  0.020  1.326
 ZSW  C14  C28   single    1.496  0.020  1.496
 ZSW  C15  N32   single    1.340  0.020  1.340
 ZSW  C15  O36   aromatic  1.222  0.020  1.222
 ZSW  C16  O34   deloc     1.228  0.020  1.228
 ZSW  C16  O37   deloc     1.269  0.020  1.269
 ZSW  C17  C29   single    1.540  0.020  1.540
 ZSW  C17  O35   deloc     1.247  0.020  1.247
 ZSW  C17  O38   deloc     1.248  0.020  1.248
 ZSW  C18  C20   single    1.530  0.020  1.530
 ZSW  C18  C19   single    1.521  0.020  1.521
 ZSW  C20  C22   single    1.522  0.020  1.522
 ZSW  C20  N32   single    1.454  0.020  1.454
 ZSW  C23  C25   single    1.513  0.020  1.513
 ZSW  C23  O39   single    1.416  0.020  1.416
 ZSW  C25  C31   single    1.514  0.020  1.514
 ZSW  C25  O40   single    1.427  0.020  1.427
 ZSW  C26  N33   single    1.491  0.020  1.491
 ZSW  C27  N33   single    1.496  0.020  1.496
 ZSW  C28  N33   single    1.490  0.020  1.490
 ZSW  C29  C31   single    1.521  0.020  1.521
 ZSW  C1   H1    single    0.930  0.020  1.080
 ZSW  C2   H2    single    0.930  0.020  1.080
 ZSW  C3   H3    single    0.930  0.020  1.080
 ZSW  C4   H4    single    0.930  0.020  1.080
 ZSW  C5   H5    single    0.930  0.020  1.080
 ZSW  C6   H6    single    0.930  0.020  1.080
 ZSW  C26  H261  single    0.970  0.020  1.090
 ZSW  C26  H262  single    0.970  0.020  1.090
 ZSW  C27  H271  single    0.970  0.020  1.090
 ZSW  C27  H272  single    0.970  0.020  1.090
 ZSW  C13  H131  single    0.930  0.020  1.080
 ZSW  C13  H132  single    0.930  0.020  1.080
 ZSW  C14  H14   single    0.930  0.020  1.080
 ZSW  C28  H281  single    0.970  0.020  1.090
 ZSW  C28  H282  single    0.970  0.020  1.090
 ZSW  N32  H32   single    0.860  0.020  1.020
 ZSW  C29  H291  single    0.970  0.020  1.090
 ZSW  C29  H292  single    0.970  0.020  1.090
 ZSW  C18  H181  single    0.970  0.020  1.090
 ZSW  C18  H182  single    0.970  0.020  1.090
 ZSW  C20  H20   single    0.970  0.020  1.090
 ZSW  C19  H191  single    0.970  0.020  1.090
 ZSW  C19  H192  single    0.970  0.020  1.090
 ZSW  C19  H193  single    0.970  0.020  1.090
 ZSW  C22  H221  single    0.970  0.020  1.090
 ZSW  C22  H222  single    0.970  0.020  1.090
 ZSW  C22  H223  single    0.970  0.020  1.090
 ZSW  C23  H231  single    0.970  0.020  1.090
 ZSW  C23  H232  single    0.970  0.020  1.090
 ZSW  C25  H25   single    0.970  0.020  1.090
 ZSW  C31  H311  single    0.970  0.020  1.090
 ZSW  C31  H312  single    0.970  0.020  1.090
 ZSW  N33  H33   single    0.890  0.020  1.040

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
 ZSW  H1    C1   C3    119.87  3.000
 ZSW  H1    C1   C2    120.51  3.000
 ZSW  C3    C1   C2    119.61  3.000
 ZSW  H2    C2   C4    119.96  3.000
 ZSW  H2    C2   C1    120.57  3.000
 ZSW  C4    C2   C1    119.47  3.000
 ZSW  H3    C3   C7    119.80  3.000
 ZSW  H3    C3   C1    118.86  3.000
 ZSW  C7    C3   C1    121.31  3.000
 ZSW  H4    C4   C9    119.03  3.000
 ZSW  H4    C4   C2    119.31  3.000
 ZSW  C9    C4   C2    121.66  3.000
 ZSW  H5    C5   C10   119.81  3.000
 ZSW  H5    C5   C6    119.34  3.000
 ZSW  C10   C5   C6    120.86  3.000
 ZSW  H6    C6   C11   119.31  3.000
 ZSW  H6    C6   C5    120.81  3.000
 ZSW  C11   C6   C5    119.87  3.000
 ZSW  C15   C7   C9    122.47  3.000
 ZSW  C15   C7   C3    118.16  3.000
 ZSW  C9    C7   C3    119.19  3.000
 ZSW  C16   C8   C12   118.98  3.000
 ZSW  C16   C8   C10   121.91  3.000
 ZSW  C12   C8   C10   119.10  3.000
 ZSW  C26   C9   C7    123.19  3.000
 ZSW  C26   C9   C4    118.05  3.000
 ZSW  C7    C9   C4    118.76  3.000
 ZSW  C27   C10  C8    121.67  3.000
 ZSW  C27   C10  C5    118.48  3.000
 ZSW  C8    C10  C5    119.81  3.000
 ZSW  O40   C11  C12   122.22  3.000
 ZSW  O40   C11  C6    118.04  3.000
 ZSW  C12   C11  C6    119.74  3.000
 ZSW  O39   C12  C11   120.45  3.000
 ZSW  O39   C12  C8    118.94  3.000
 ZSW  C11   C12  C8    120.57  3.000
 ZSW  H14   C14  C28   118.09  3.000
 ZSW  H14   C14  C13   119.48  3.000
 ZSW  C28   C14  C13   122.35  3.000
 ZSW  O36   C15  N32   124.08  3.000
 ZSW  O36   C15  C7    121.20  3.000
 ZSW  N32   C15  C7    114.66  3.000
 ZSW  O38   C17  O35   126.36  3.000
 ZSW  O38   C17  C29   115.86  3.000
 ZSW  O35   C17  C29   117.77  3.000
 ZSW  H182  C18  H181  106.09  3.000
 ZSW  H182  C18  C20   108.94  3.000
 ZSW  H181  C18  C20   107.70  3.000
 ZSW  H182  C18  C19   110.02  3.000
 ZSW  H181  C18  C19   109.26  3.000
 ZSW  C20   C18  C19   114.48  3.000
 ZSW  H20   C20  N32   106.97  3.000
 ZSW  H20   C20  C22   109.02  3.000
 ZSW  N32   C20  C22   109.07  3.000
 ZSW  H20   C20  C18   108.96  3.000
 ZSW  N32   C20  C18   111.58  3.000
 ZSW  C22   C20  C18   111.12  3.000
 ZSW  H223  C22  H222  107.48  3.000
 ZSW  H223  C22  H221  108.67  3.000
 ZSW  H222  C22  H221  108.39  3.000
 ZSW  H223  C22  C20   110.96  3.000
 ZSW  H222  C22  C20   110.34  3.000
 ZSW  H221  C22  C20   110.89  3.000
 ZSW  H232  C23  H231  108.33  3.000
 ZSW  H232  C23  O39   110.31  3.000
 ZSW  H231  C23  O39   106.88  3.000
 ZSW  H232  C23  C25   110.17  3.000
 ZSW  H231  C23  C25   110.54  3.000
 ZSW  O39   C23  C25   110.54  3.000
 ZSW  H25   C25  O40   108.74  3.000
 ZSW  H25   C25  C31   109.66  3.000
 ZSW  O40   C25  C31   108.65  3.000
 ZSW  H25   C25  C23   108.66  3.000
 ZSW  O40   C25  C23   108.50  3.000
 ZSW  C31   C25  C23   112.57  3.000
 ZSW  H262  C26  H261  108.03  3.000
 ZSW  H262  C26  N33   107.36  3.000
 ZSW  H261  C26  N33   107.17  3.000
 ZSW  H262  C26  C9    110.57  3.000
 ZSW  H261  C26  C9    109.95  3.000
 ZSW  N33   C26  C9    113.55  3.000
 ZSW  H272  C27  H271  107.61  3.000
 ZSW  H272  C27  N33   107.00  3.000
 ZSW  H271  C27  N33   108.15  3.000
 ZSW  H272  C27  C10   111.46  3.000
 ZSW  H271  C27  C10   110.89  3.000
 ZSW  N33   C27  C10   111.53  3.000
 ZSW  H282  C28  H281  107.63  3.000
 ZSW  H282  C28  N33   107.58  3.000
 ZSW  H281  C28  N33   107.33  3.000
 ZSW  H282  C28  C14   109.30  3.000
 ZSW  H281  C28  C14   111.15  3.000
 ZSW  N33   C28  C14   113.63  3.000
 ZSW  H312  C31  H311  106.25  3.000
 ZSW  H312  C31  C29   109.48  3.000
 ZSW  H311  C31  C29   110.53  3.000
 ZSW  H312  C31  C25   107.47  3.000
 ZSW  H311  C31  C25   109.38  3.000
 ZSW  C29   C31  C25   113.43  3.000
 ZSW  H32   N32  C20   116.72  3.000
 ZSW  H32   N32  C15   118.15  3.000
 ZSW  C20   N32  C15   124.59  3.000
 ZSW  H33   N33  C28   109.66  3.000
 ZSW  H33   N33  C27   100.23  3.000
 ZSW  C28   N33  C27   111.47  3.000
 ZSW  H33   N33  C26   112.15  3.000
 ZSW  C28   N33  C26   111.80  3.000
 ZSW  C27   N33  C26   111.00  3.000
 ZSW  C23   O39  C12   114.34  3.000
 ZSW  C25   O40  C11   116.25  3.000
 ZSW  H132  C13  H131  116.87  3.000
 ZSW  H132  C13  C14   121.79  3.000
 ZSW  H131  C13  C14   121.34  3.000
 ZSW  H292  C29  H291  105.25  3.000
 ZSW  H292  C29  C31   109.20  3.000
 ZSW  H291  C29  C31   110.56  3.000
 ZSW  H292  C29  C17   107.78  3.000
 ZSW  H291  C29  C17   108.57  3.000
 ZSW  C31   C29  C17   114.99  3.000
 ZSW  H193  C19  H192  107.31  3.000
 ZSW  H193  C19  H191  107.92  3.000
 ZSW  H192  C19  H191  107.69  3.000
 ZSW  H193  C19  C18   110.78  3.000
 ZSW  H192  C19  C18   111.84  3.000
 ZSW  H191  C19  C18   111.12  3.000
 ZSW  O34   C16  O37   125.17  3.000
 ZSW  O37   C16  C8    116.88  3.000
 ZSW  O34   C16  C8    117.92  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
 ZSW  CONST_01  C9    C4   C2   C1      0.00   0.0  0
 ZSW  CONST_02  C9    C7   C3   C1      0.00   0.0  0
 ZSW  CONST_03  C7    C3   C1   C2      0.00   0.0  0
 ZSW  CONST_04  C7    C9   C4   C2      0.00   0.0  0
 ZSW  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 ZSW  CONST_06  C4    C9   C7   C3      0.00   0.0  0
 ZSW  CONST_07  C12   C11  C6   C5      0.00   0.0  0
 ZSW  CONST_08  O40   C11  C6   C5    180.00   0.0  0
 ZSW  CONST_09  C12   C8   C10  C5      0.00   0.0  0
 ZSW  CONST_10  C8    C10  C5   C6      0.00   0.0  0
 ZSW  CONST_11  C8    C12  C11  C6      0.00   0.0  0
 ZSW  CONST_12  O39   C12  C11  C6    180.00   0.0  0
 ZSW  CONST_13  O40   C11  C12  C8    180.00   0.0  0
 ZSW  CONST_14  C11   C6   C5   C10     0.00   0.0  0
 ZSW  CONST_15  C11   C12  C8   C10     0.00   0.0  0
 ZSW  CONST_16  O39   C12  C8   C10   180.00   0.0  0
 ZSW  CONST_17  O40   C11  C12  O39     0.00   0.0  0
 ZSW  CONST_18  C15   C7   C3   C1    180.00   0.0  0
 ZSW  CONST_19  C15   C7   C9   C4    180.00   0.0  0
 ZSW  CONST_20  C16   C8   C10  C5    180.00   0.0  0
 ZSW  CONST_21  C27   C10  C5   C6    180.00   0.0  0
 ZSW  CONST_22  C16   C8   C12  C11   180.00   0.0  0
 ZSW  CONST_23  C27   C10  C8   C12   180.00   0.0  0
 ZSW  CONST_24  O39   C12  C8   C16     0.00   0.0  0
 ZSW  CONST_25  C26   C9   C4   C2    180.00   0.0  0
 ZSW  CONST_26  C26   C9   C7   C3    180.00   0.0  0
 ZSW  CONST_27  H4    C4   C2   C1    180.00   0.0  0
 ZSW  CONST_28  H3    C3   C1   C2    180.00   0.0  0
 ZSW  CONST_29  H2    C2   C1   C3    180.00   0.0  0
 ZSW  CONST_30  H1    C1   C2   C4    180.00   0.0  0
 ZSW  CONST_31  H5    C5   C10  C8    180.00   0.0  0
 ZSW  CONST_32  H6    C6   C5   C10   180.00   0.0  0
 ZSW  CONST_35  C27   C10  C8   C16     0.00   0.0  0
 ZSW  Var_01    C25   C23  O39  C12   -48.92  30.0  1
 ZSW  Var_02    N33   C26  C9   C4   -101.40  30.0  2
 ZSW  Var_03    N33   C27  C10  C5   -114.22  30.0  1
 ZSW  Var_04    O34   C16  C8   C10   129.19  30.0  1
 ZSW  Var_05    C20   N32  C15  C7    179.71  30.0  2
 ZSW  Var_06    C25   C31  C29  C17  -175.53  30.0  3
 ZSW  Var_07    N33   C28  C14  C13   116.18  30.0  3
 ZSW  Var_08    O35   C17  C29  C31    12.09  30.0  3
 ZSW  Var_09    H131  C13  C14  C28   177.40   0.0  2
 ZSW  Var_10    H191  C19  C18  C20   -55.75  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
 ZSW  chir_01  C20  C18  C22  N32  negativ
 ZSW  chir_02  C25  C23  C31  O40  positiv
 ZSW  chir_03  N33  C26  C27  C28  positiv

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
 ZSW  plan-1  C1    0.020
 ZSW  plan-1  C2    0.020
 ZSW  plan-1  C3    0.020
 ZSW  plan-1  C4    0.020
 ZSW  plan-1  C7    0.020
 ZSW  plan-1  C9    0.020
 ZSW  plan-1  C15   0.020
 ZSW  plan-1  C26   0.020
 ZSW  plan-1  H1    0.020
 ZSW  plan-1  H2    0.020
 ZSW  plan-1  H3    0.020
 ZSW  plan-1  H4    0.020
 ZSW  plan-2  C5    0.020
 ZSW  plan-2  C6    0.020
 ZSW  plan-2  C8    0.020
 ZSW  plan-2  C10   0.020
 ZSW  plan-2  C11   0.020
 ZSW  plan-2  C12   0.020
 ZSW  plan-2  C27   0.020
 ZSW  plan-2  O39   0.020
 ZSW  plan-2  O40   0.020
 ZSW  plan-2  H5    0.020
 ZSW  plan-2  H6    0.020
 ZSW  plan-2  C16   0.020
 ZSW  plan-3  C7    0.020
 ZSW  plan-3  C15   0.020
 ZSW  plan-3  N32   0.020
 ZSW  plan-3  O36   0.020
 ZSW  plan-4  C17   0.020
 ZSW  plan-4  O35   0.020
 ZSW  plan-4  O38   0.020
 ZSW  plan-4  C29   0.020
 ZSW  plan-5  C8    0.020
 ZSW  plan-5  O37   0.020
 ZSW  plan-5  O34   0.020
 ZSW  plan-5  C16   0.020
 ZSW  plan-6  C14   0.020
 ZSW  plan-6  C28   0.020
 ZSW  plan-6  H131  0.020
 ZSW  plan-6  H132  0.020
 ZSW  plan-6  H14   0.020
 ZSW  plan-6  C13   0.020

