# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 14:44:55 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[C@H]3C(=O)N[C@H](CO)CC(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
 WE0  WE0  '(3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid'  ligand  72  38  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WE0
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
 WE0  C5   C  CH2    0  -0.426  -0.7010  -2.8142  -1.4155
 WE0  C6   C  CT     0   0.210  -2.6155  -1.2090  -1.7141
 WE0  C7   C  CH1    0  -0.223  -2.0900  -0.2769  -0.5962
 WE0  C8   C  CH2    0  -0.453  -1.4019  -1.8551  -2.3939
 WE0  C13  C  CH1    0  -0.240   0.6972  -1.0897   3.0853
 WE0  C20  C  CR16   0  -0.343   5.0062  -0.3926  -1.0414
 WE0  C21  C  CR16   0  -0.298   6.0941   1.1335   1.0210
 WE0  C22  C  CR16   0  -0.295   4.9126   0.4728   1.2043
 WE0  C24  C  CR66   0   0.140   6.2211   0.2906  -1.2629
 WE0  C26  C  CR16   0  -0.256   8.0775   0.8881  -2.6895
 WE0  C28  C  CR16   0  -0.308   7.9962   1.7501  -0.4371
 WE0  C1   C  CH2    0  -0.445  -2.6774  -2.8969   0.1012
 WE0  C2   C  CH1    0  -0.168  -1.2114  -2.4847  -0.0165
 WE0  C3   C  CH2    0  -0.499  -3.4687  -2.3106  -1.0826
 WE0  N4   N  NT     0  -0.439  -1.1085  -1.0335   0.1578
 WE0  O9   O  OH1    0  -0.678  -3.3293  -0.4016  -2.6259
 WE0  C11  C  CH1    0  -0.196   0.9426  -1.1439   1.5653
 WE0  O12  O  O      0  -0.500  -0.0964   0.8577   0.8273
 WE0  N14  N  NH1    0  -0.646   2.2190  -0.5503   1.2434
 WE0  C16  C  CR6    0  -0.042   4.3480  -0.2979   0.1587
 WE0  O17  O  O      0  -0.480   2.8222  -2.0428  -0.3458
 WE0  C23  C  CR66   0   0.112   6.7770   1.0692  -0.2153
 WE0  C25  C  CR16   0  -0.308   6.9004   0.2173  -2.5023
 WE0  C27  C  CR16   0  -0.253   8.6307   1.6615  -1.6461
 WE0  C29  C  C      0   0.570  -3.1798   0.2807   0.3406
 WE0  O30  O  O      0  -0.485  -3.0828   0.1990   1.5564
 WE0  N31  N  NH1    0  -0.631  -4.2000   0.8832  -0.2786
 WE0  C32  C  CH1    0  -0.094  -5.3696   1.3931   0.4148
 WE0  C33  C  CH2    0  -0.599  -6.0660   2.4086  -0.4778
 WE0  C34  C  C      0   0.415  -5.2483   3.6895  -0.7331
 WE0  O35  O  O      0  -0.608  -4.5361   4.1032   0.2029
 WE0  C36  C  CH2    0  -0.157  -6.2908   0.2650   0.8583
 WE0  O37  O  OC    -1  -0.621  -5.3981   4.2320  -1.8465
 WE0  O38  O  OH1    0  -0.670  -6.7472  -0.4455  -0.2715
 WE0  H1   H  HCH2   0   0.239  -0.9278  -3.8567  -1.6481
 WE0  H2   H  HCH2   0   0.256   0.3827  -2.7010  -1.4600
 WE0  H3   H  HCH1   0   0.299  -1.5993   0.5771  -1.0753
 WE0  H4   H  HCH2   0   0.244  -0.7229  -1.0695  -2.7354
 WE0  H5   H  HCH2   0   0.248  -1.7407  -2.3895  -3.2850
 WE0  H6   H  HCH1   0   0.233   0.6896  -0.0340   3.3802
 WE0  H9   H  HCR6   0   0.259   4.4314   0.5225   2.1729
 WE0  H10  H  HCR6   0   0.262   8.5905   0.8308  -3.6406
 WE0  H11  H  HCR6   0   0.260   8.4205   2.3445   0.3629
 WE0  H12  H  HCH2   0   0.255  -2.7344  -3.9856   0.1067
 WE0  H13  H  HCH2   0   0.255  -3.0800  -2.5550   1.0554
 WE0  H14  H  HCH1   0   0.268  -0.6378  -2.9947   0.7512
 WE0  H15  H  HCH2   0   0.262  -4.4365  -1.9169  -0.7644
 WE0  H16  H  HCH2   0   0.248  -3.6701  -3.0784  -1.8352
 WE0  H17  H  HOH1   0   0.459  -3.8354  -0.9743  -3.2129
 WE0  H18  H  HCH1   0   0.270   0.9939  -2.1865   1.2567
 WE0  H19  H  HNH1   0   0.403   2.3990   0.3659   1.6234
 WE0  H26  H  HCR6   0   0.259   6.4734  -0.3776  -3.3005
 WE0  H27  H  HCR6   0   0.263   9.5629   2.1864  -1.8083
 WE0  H28  H  HNH1   0   0.397  -4.2568   0.7731  -1.2819
 WE0  H29  H  HCH1   0   0.240  -5.0339   1.9057   1.3176
 WE0  H30  H  HCH2   0   0.220  -6.3537   1.9493  -1.4270
 WE0  H31  H  HCH2   0   0.240  -7.0023   2.7026   0.0101
 WE0  H32  H  HCH2   0   0.211  -5.7513  -0.3919   1.5501
 WE0  H33  H  HCH2   0   0.198  -7.1240   0.7069   1.4231
 WE0  H35  H  HOH1   0   0.455  -7.1547  -1.2607   0.0321
 WE0  C10  C  C      0   0.581  -0.1438  -0.3652   0.8134
 WE0  C18  C  CH3    0  -0.691  -0.6498  -1.7012   3.4578
 WE0  C15  C  C      0   0.547   3.0639  -1.0461   0.3217
 WE0  H7   H  HCR6   0   0.260   4.5891  -0.9905  -1.8425
 WE0  H20  H  HCH3   0   0.218  -0.6796  -2.7635   3.2029
 WE0  H21  H  HCH3   0   0.239  -0.8082  -1.6231   4.5338
 WE0  H22  H  HCH3   0   0.258  -1.4882  -1.2134   2.9627
 WE0  C19  C  CH3    0  -0.652   1.8192  -1.7963   3.8389
 WE0  H8   H  HCR6   0   0.263   6.5236   1.7104   1.8306
 WE0  H23  H  HCH3   0   0.220   1.8531  -2.8577   3.5822
 WE0  H24  H  HCH3   0   0.233   2.7985  -1.3692   3.6247
 WE0  H25  H  HCH3   0   0.235   1.6560  -1.7220   4.9149

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
 WE0  C25  C26  aromatic  1.368  0.020  1.368
 WE0  C25  C24  aromatic  1.415  0.020  1.415
 WE0  C26  C27  aromatic  1.412  0.020  1.412
 WE0  O17  C15  double    1.224  0.020  1.224
 WE0  C20  C24  aromatic  1.411  0.020  1.411
 WE0  C20  C16  aromatic  1.372  0.020  1.372
 WE0  C24  C23  aromatic  1.419  0.020  1.419
 WE0  C27  C28  aromatic  1.368  0.020  1.368
 WE0  C15  C16  single    1.495  0.020  1.495
 WE0  C15  N14  single    1.345  0.020  1.345
 WE0  C16  C22  aromatic  1.416  0.020  1.416
 WE0  C5   C8   single    1.539  0.020  1.539
 WE0  C5   C2   single    1.525  0.020  1.525
 WE0  C23  C28  aromatic  1.414  0.020  1.414
 WE0  C23  C21  aromatic  1.414  0.020  1.414
 WE0  C19  C13  single    1.525  0.020  1.525
 WE0  C8   C6   single    1.534  0.020  1.534
 WE0  C2   C1   single    1.527  0.020  1.527
 WE0  C2   N4   single    1.465  0.020  1.465
 WE0  C22  C21  aromatic  1.366  0.020  1.366
 WE0  N14  C11  single    1.444  0.020  1.444
 WE0  C11  C13  single    1.541  0.020  1.541
 WE0  C11  C10  single    1.534  0.020  1.534
 WE0  C13  C18  single    1.526  0.020  1.526
 WE0  C1   C3   single    1.540  0.020  1.540
 WE0  N4   C10  single    1.344  0.020  1.344
 WE0  N4   C7   single    1.451  0.020  1.451
 WE0  C10  O12  double    1.224  0.020  1.224
 WE0  C6   C3   single    1.530  0.020  1.530
 WE0  C6   C7   single    1.547  0.020  1.547
 WE0  C6   O9   single    1.412  0.020  1.412
 WE0  C7   C29  single    1.542  0.020  1.542
 WE0  C29  O30  double    1.222  0.020  1.222
 WE0  C29  N31  single    1.337  0.020  1.337
 WE0  N31  C32  single    1.452  0.020  1.452
 WE0  C32  C36  single    1.522  0.020  1.522
 WE0  C32  C33  single    1.521  0.020  1.521
 WE0  C36  O38  single    1.411  0.020  1.411
 WE0  C33  C34  single    1.541  0.020  1.541
 WE0  C34  O35  deloc     1.247  0.020  1.247
 WE0  C34  O37  deloc     1.248  0.020  1.248
 WE0  C5   H1   single    0.970  0.020  1.090
 WE0  C5   H2   single    0.970  0.020  1.090
 WE0  C7   H3   single    0.970  0.020  1.090
 WE0  C8   H4   single    0.970  0.020  1.090
 WE0  C8   H5   single    0.970  0.020  1.090
 WE0  C13  H6   single    0.970  0.020  1.090
 WE0  C20  H7   single    0.930  0.020  1.080
 WE0  C21  H8   single    0.930  0.020  1.080
 WE0  C22  H9   single    0.930  0.020  1.080
 WE0  C26  H10  single    0.930  0.020  1.080
 WE0  C28  H11  single    0.930  0.020  1.080
 WE0  C1   H12  single    0.970  0.020  1.090
 WE0  C1   H13  single    0.970  0.020  1.090
 WE0  C2   H14  single    0.970  0.020  1.090
 WE0  C3   H15  single    0.970  0.020  1.090
 WE0  C3   H16  single    0.970  0.020  1.090
 WE0  O9   H17  single    0.850  0.020  0.980
 WE0  C11  H18  single    0.970  0.020  1.090
 WE0  N14  H19  single    0.860  0.020  1.020
 WE0  C18  H20  single    0.970  0.020  1.090
 WE0  C18  H21  single    0.970  0.020  1.090
 WE0  C18  H22  single    0.970  0.020  1.090
 WE0  C19  H23  single    0.970  0.020  1.090
 WE0  C19  H24  single    0.970  0.020  1.090
 WE0  C19  H25  single    0.970  0.020  1.090
 WE0  C25  H26  single    0.930  0.020  1.080
 WE0  C27  H27  single    0.930  0.020  1.080
 WE0  N31  H28  single    0.860  0.020  1.020
 WE0  C32  H29  single    0.970  0.020  1.090
 WE0  C33  H30  single    0.970  0.020  1.090
 WE0  C33  H31  single    0.970  0.020  1.090
 WE0  C36  H32  single    0.970  0.020  1.090
 WE0  C36  H33  single    0.970  0.020  1.090
 WE0  O38  H35  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
 WE0  H2   C5   H1   107.26  3.000
 WE0  H2   C5   C2   110.34  3.000
 WE0  H1   C5   C2   109.39  3.000
 WE0  H2   C5   C8   111.22  3.000
 WE0  H1   C5   C8   111.41  3.000
 WE0  C2   C5   C8   107.22  3.000
 WE0  O9   C6   C3   113.36  3.000
 WE0  O9   C6   C8   110.78  3.000
 WE0  C3   C6   C8   108.72  3.000
 WE0  O9   C6   C7   107.08  3.000
 WE0  C3   C6   C7   108.96  3.000
 WE0  C8   C6   C7   107.77  3.000
 WE0  H3   C7   C29  107.48  3.000
 WE0  H3   C7   N4   109.32  3.000
 WE0  C29  C7   N4   110.56  3.000
 WE0  H3   C7   C6   107.81  3.000
 WE0  C29  C7   C6   114.64  3.000
 WE0  N4   C7   C6   106.92  3.000
 WE0  H5   C8   H4   106.81  3.000
 WE0  H5   C8   C6   108.79  3.000
 WE0  H4   C8   C6   109.11  3.000
 WE0  H5   C8   C5   110.78  3.000
 WE0  H4   C8   C5   111.32  3.000
 WE0  C6   C8   C5   109.95  3.000
 WE0  H6   C13  C19  108.57  3.000
 WE0  H6   C13  C18  108.32  3.000
 WE0  C19  C13  C18  110.08  3.000
 WE0  H6   C13  C11  107.48  3.000
 WE0  C18  C13  C11  111.56  3.000
 WE0  C19  C13  C11  110.73  3.000
 WE0  H7   C20  C16  120.02  3.000
 WE0  H7   C20  C24  118.86  3.000
 WE0  C16  C20  C24  121.12  3.000
 WE0  H8   C21  C23  119.10  3.000
 WE0  H8   C21  C22  120.03  3.000
 WE0  C23  C21  C22  120.88  3.000
 WE0  H9   C22  C16  120.55  3.000
 WE0  H9   C22  C21  118.83  3.000
 WE0  C16  C22  C21  120.59  3.000
 WE0  C25  C24  C23  119.14  3.000
 WE0  C23  C24  C20  119.15  3.000
 WE0  C25  C24  C20  121.71  3.000
 WE0  H10  C26  C27  119.53  3.000
 WE0  H10  C26  C25  120.15  3.000
 WE0  C27  C26  C25  120.32  3.000
 WE0  H11  C28  C27  120.43  3.000
 WE0  H11  C28  C23  119.09  3.000
 WE0  C27  C28  C23  120.48  3.000
 WE0  H13  C1   H12  106.83  3.000
 WE0  H13  C1   C3   111.32  3.000
 WE0  H12  C1   C3   110.93  3.000
 WE0  H13  C1   C2   109.70  3.000
 WE0  H12  C1   C2   108.66  3.000
 WE0  C3   C1   C2   109.34  3.000
 WE0  H14  C2   N4   110.13  3.000
 WE0  H14  C2   C1   109.02  3.000
 WE0  N4   C2   C1   109.00  3.000
 WE0  H14  C2   C5   111.74  3.000
 WE0  N4   C2   C5   107.43  3.000
 WE0  C1   C2   C5   109.49  3.000
 WE0  H16  C3   H15  106.87  3.000
 WE0  H16  C3   C1   110.88  3.000
 WE0  H15  C3   C1   111.63  3.000
 WE0  H16  C3   C6   108.91  3.000
 WE0  H15  C3   C6   110.79  3.000
 WE0  C1   C3   C6   107.76  3.000
 WE0  C2   N4   C10  126.93  3.000
 WE0  C10  N4   C7   118.67  3.000
 WE0  C2   N4   C7   114.03  3.000
 WE0  H17  O9   C6   108.60  3.000
 WE0  H18  C11  N14  106.79  3.000
 WE0  H18  C11  C13  108.71  3.000
 WE0  N14  C11  C13  110.26  3.000
 WE0  H18  C11  C10  112.37  3.000
 WE0  C13  C11  C10  110.67  3.000
 WE0  N14  C11  C10  107.95  3.000
 WE0  H19  N14  C11  116.57  3.000
 WE0  H19  N14  C15  118.76  3.000
 WE0  C11  N14  C15  123.81  3.000
 WE0  C22  C16  C20  119.48  3.000
 WE0  C22  C16  C15  122.29  3.000
 WE0  C20  C16  C15  118.22  3.000
 WE0  C28  C23  C24  119.11  3.000
 WE0  C28  C23  C21  122.12  3.000
 WE0  C24  C23  C21  118.77  3.000
 WE0  H26  C25  C26  120.52  3.000
 WE0  H26  C25  C24  118.98  3.000
 WE0  C26  C25  C24  120.50  3.000
 WE0  H27  C27  C28  120.03  3.000
 WE0  H27  C27  C26  119.51  3.000
 WE0  C28  C27  C26  120.46  3.000
 WE0  N31  C29  O30  123.46  3.000
 WE0  N31  C29  C7   114.90  3.000
 WE0  O30  C29  C7   121.61  3.000
 WE0  H28  N31  C32  117.83  3.000
 WE0  H28  N31  C29  116.97  3.000
 WE0  C32  N31  C29  123.48  3.000
 WE0  H29  C32  C36  107.05  3.000
 WE0  H29  C32  C33  108.23  3.000
 WE0  C36  C32  C33  112.87  3.000
 WE0  H29  C32  N31  108.20  3.000
 WE0  C33  C32  N31  108.84  3.000
 WE0  C36  C32  N31  111.49  3.000
 WE0  H31  C33  H30  105.93  3.000
 WE0  H31  C33  C34  107.70  3.000
 WE0  H30  C33  C34  110.19  3.000
 WE0  H31  C33  C32  108.00  3.000
 WE0  H30  C33  C32  110.46  3.000
 WE0  C34  C33  C32  114.16  3.000
 WE0  O37  C34  O35  126.46  3.000
 WE0  O37  C34  C33  116.46  3.000
 WE0  O35  C34  C33  117.04  3.000
 WE0  H33  C36  H32  106.84  3.000
 WE0  H33  C36  O38  111.64  3.000
 WE0  H32  C36  O38  111.29  3.000
 WE0  H33  C36  C32  108.08  3.000
 WE0  H32  C36  C32  109.28  3.000
 WE0  O38  C36  C32  109.61  3.000
 WE0  H35  O38  C36  108.15  3.000
 WE0  O12  C10  C11  118.31  3.000
 WE0  O12  C10  N4   122.01  3.000
 WE0  C11  C10  N4   119.67  3.000
 WE0  H22  C18  H21  107.74  3.000
 WE0  H22  C18  H20  107.96  3.000
 WE0  H21  C18  H20  107.21  3.000
 WE0  H22  C18  C13  112.91  3.000
 WE0  H21  C18  C13  109.91  3.000
 WE0  H20  C18  C13  110.90  3.000
 WE0  O17  C15  C16  121.18  3.000
 WE0  C16  C15  N14  115.45  3.000
 WE0  O17  C15  N14  123.36  3.000
 WE0  H25  C19  H24  107.56  3.000
 WE0  H25  C19  H23  107.61  3.000
 WE0  H24  C19  H23  107.86  3.000
 WE0  H25  C19  C13  110.23  3.000
 WE0  H24  C19  C13  112.49  3.000
 WE0  H23  C19  C13  110.91  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
 WE0  CONST_01  C26  C25  C24  C20  180.00   0.0  0
 WE0  CONST_02  C28  C23  C24  C20  180.00   0.0  0
 WE0  CONST_03  C21  C23  C24  C20    0.00   0.0  0
 WE0  CONST_04  C21  C22  C16  C20    0.00   0.0  0
 WE0  CONST_05  C25  C24  C23  C21  180.00   0.0  0
 WE0  CONST_06  C27  C28  C23  C21  180.00   0.0  0
 WE0  CONST_07  C24  C20  C16  C22    0.00   0.0  0
 WE0  CONST_08  C24  C23  C21  C22    0.00   0.0  0
 WE0  CONST_09  C28  C23  C21  C22  180.00   0.0  0
 WE0  CONST_10  C27  C26  C25  C24    0.00   0.0  0
 WE0  CONST_11  C27  C28  C23  C24    0.00   0.0  0
 WE0  CONST_12  C23  C24  C25  C26    0.00   0.0  0
 WE0  CONST_13  C23  C28  C27  C26    0.00   0.0  0
 WE0  CONST_14  C25  C26  C27  C28    0.00   0.0  0
 WE0  CONST_15  C25  C24  C23  C28    0.00   0.0  0
 WE0  CONST_16  C25  C24  C20  C16  180.00   0.0  0
 WE0  CONST_17  C23  C24  C20  C16    0.00   0.0  0
 WE0  CONST_18  C23  C21  C22  C16    0.00   0.0  0
 WE0  CONST_19  C24  C20  C16  C15  180.00   0.0  0
 WE0  CONST_20  C21  C22  C16  C15  180.00   0.0  0
 WE0  CONST_21  H26  C25  C24  C20    0.00   0.0  0
 WE0  CONST_22  H9   C22  C16  C20  180.00   0.0  0
 WE0  CONST_23  H11  C28  C23  C21    0.00   0.0  0
 WE0  CONST_24  H7   C20  C16  C22  180.00   0.0  0
 WE0  CONST_25  H10  C26  C25  C24  180.00   0.0  0
 WE0  CONST_26  H8   C21  C23  C24  180.00   0.0  0
 WE0  CONST_27  H27  C27  C28  C23  180.00   0.0  0
 WE0  CONST_28  C11  C10  N4   C7   180.00   0.0  0
 WE0  CONST_29  O12  C10  N4   C7     0.00   0.0  0
 WE0  CONST_30  C11  C10  N4   C2     0.00   0.0  0
 WE0  CONST_31  O12  C10  N4   C2   180.00   0.0  0
 WE0  CONST_32  C32  N31  C29  C7   180.00   0.0  0
 WE0  CONST_33  C16  C15  N14  C11  180.00   0.0  0
 WE0  CONST_34  H28  N31  C29  C7     0.00   0.0  0
 WE0  CONST_35  H19  N14  C15  C16    0.00   0.0  0
 WE0  CONST_36  O17  C15  N14  C11    0.00   0.0  0
 WE0  CONST_37  C32  N31  C29  O30    0.00   0.0  0
 WE0  Var_01    C2   C5   C8   C6   -15.94  30.0  1
 WE0  Var_02    C2   C1   C3   C6   -16.31  30.0  1
 WE0  Var_03    O17  C15  C16  C20   24.96  30.0  2
 WE0  Var_04    O35  C34  C33  C32  -34.88  30.0  3
 WE0  Var_05    H23  C19  C13  C11  -62.96  30.0  3
 WE0  Var_06    H20  C18  C13  C11   63.25  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
 WE0  chir_01  C6   C3   C8   O9   negativ
 WE0  chir_02  C7   N4   C29  C6   positiv
 WE0  chir_03  C2   N4   C1   C5   negativ
 WE0  chir_04  C11  N14  C10  C13  positiv
 WE0  chir_05  C32  N31  C36  C33  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
 WE0  plan-1  C20  0.020
 WE0  plan-1  C21  0.020
 WE0  plan-1  C22  0.020
 WE0  plan-1  C24  0.020
 WE0  plan-1  C26  0.020
 WE0  plan-1  C28  0.020
 WE0  plan-1  C16  0.020
 WE0  plan-1  C23  0.020
 WE0  plan-1  C25  0.020
 WE0  plan-1  C27  0.020
 WE0  plan-1  H9   0.020
 WE0  plan-1  H10  0.020
 WE0  plan-1  H11  0.020
 WE0  plan-1  H26  0.020
 WE0  plan-1  H27  0.020
 WE0  plan-1  C15  0.020
 WE0  plan-1  H7   0.020
 WE0  plan-1  H8   0.020
 WE0  plan-2  C7   0.020
 WE0  plan-2  C29  0.020
 WE0  plan-2  O30  0.020
 WE0  plan-2  N31  0.020
 WE0  plan-2  C32  0.020
 WE0  plan-2  H28  0.020
 WE0  plan-3  C7   0.020
 WE0  plan-3  C2   0.020
 WE0  plan-3  N4   0.020
 WE0  plan-3  C11  0.020
 WE0  plan-3  O12  0.020
 WE0  plan-3  C10  0.020
 WE0  plan-4  C11  0.020
 WE0  plan-4  N14  0.020
 WE0  plan-4  C16  0.020
 WE0  plan-4  O17  0.020
 WE0  plan-4  H19  0.020
 WE0  plan-4  C15  0.020
 WE0  plan-5  C33  0.020
 WE0  plan-5  C34  0.020
 WE0  plan-5  O35  0.020
 WE0  plan-5  O37  0.020

