# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 09:01:52 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=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
 HWE  HWE  (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione  ligand  80  35  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HWE
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
 HWE  C1   C  CH2   0  -0.645  -1.1614   2.5343  -1.3502
 HWE  N1   N  NH1   0  -0.622   3.7953   2.4862   0.9830
 HWE  O1   O  O     0  -0.490   3.8798   2.3779  -1.2715
 HWE  C2   C  C     0   0.527   0.0889   2.8289  -2.1468
 HWE  O2   O  O     0  -0.515  -0.0140   3.1079  -3.3437
 HWE  O3   O  O     0  -0.478  -1.2641  -1.2219   0.3509
 HWE  C4   C  CH1   0  -0.263   1.2459   0.8903   0.1150
 HWE  C5   C  CH3   0  -0.703   1.7308  -0.1529  -0.8793
 HWE  C6   C  CH3   0  -0.701   1.5444   0.5021   1.5588
 HWE  C7   C  C     0   0.549   3.2379   2.4137  -0.2300
 HWE  C13  C  CH2   0  -0.436   3.6562  -2.8775   0.8329
 HWE  C14  C  CH2   0  -0.425   2.7300  -3.5563  -0.1727
 HWE  C15  C  CH2   0  -0.442   1.3159  -3.7347   0.3859
 HWE  C16  C  CH2   0  -0.422   0.2170  -3.8236  -0.6685
 HWE  C17  C  CH2   0  -0.424  -1.1881  -3.9726  -0.0606
 HWE  C18  C  CH2   0  -0.584  -2.2575  -3.1207  -0.7347
 HWE  C19  C  CH1   0  -0.067  -2.9237   0.6300  -1.0140
 HWE  C20  C  C     0   0.574  -2.0985  -1.6380  -0.4410
 HWE  C21  C  CH2   0  -0.577  -3.0863   1.1656   0.4173
 HWE  C22  C  CR6   0   0.167  -4.3136   0.6030   1.0795
 HWE  C23  C  CR16  0  -0.313  -4.2391  -0.4852   1.9457
 HWE  C24  C  CR16  0  -0.243  -5.3854  -1.0102   2.5288
 HWE  C25  C  CR16  0  -0.273  -6.6276  -0.4538   2.2537
 HWE  C26  C  CR16  0  -0.240  -6.7146   0.6334   1.3933
 HWE  C27  C  CR16  0  -0.312  -5.5659   1.1542   0.8136
 HWE  C    C  CH1   0   0.056  -1.7103   1.1664  -1.8084
 HWE  O    O  OH1   0  -0.685  -2.1182   1.1996  -3.1581
 HWE  N2   N  NH1   0  -0.646  -2.9498  -0.8221  -1.0935
 HWE  N    N  NH1   0  -0.625   1.3009   2.7245  -1.5816
 HWE  C3   C  CH1   0  -0.170   1.7043   2.3238  -0.2481
 HWE  C8   C  CH2   0  -0.303   5.2188   2.3653   1.2427
 HWE  C9   C  CH2   0  -0.431   5.6367   0.9715   1.7116
 HWE  C10  C  CH2   0  -0.435   5.3835  -0.1288   0.6897
 HWE  C11  C  CH2   0  -0.425   5.7862  -1.5293   1.1525
 HWE  C12  C  CH2   0  -0.429   5.0832  -2.6272   0.3450
 HWE  H1   H  HCH2  0   0.271  -0.9771   2.5392  -0.2780
 HWE  H2   H  HCH2  0   0.289  -1.8934   3.3193  -1.5551
 HWE  H3   H  HNH1  0   0.405   3.1897   2.5478   1.7858
 HWE  H4   H  HCH1  0   0.264   0.1604   0.9004   0.0566
 HWE  H5   H  HCH3  0   0.233   2.8133  -0.2771  -0.8689
 HWE  H6   H  HCH3  0   0.269   1.2887  -1.1149  -0.6309
 HWE  H7   H  HCH3  0   0.232   1.4370   0.0851  -1.9019
 HWE  H8   H  HCH3  0   0.227   2.5975   0.2931   1.7436
 HWE  H9   H  HCH3  0   0.235   1.2256   1.2795   2.2571
 HWE  H10  H  HCH3  0   0.259   0.9869  -0.4009   1.8050
 HWE  H11  H  HCH2  0   0.217   3.1979  -1.9215   1.1082
 HWE  H12  H  HCH2  0   0.217   3.6908  -3.4622   1.7584
 HWE  H13  H  HCH2  0   0.209   2.6904  -2.9358  -1.0747
 HWE  H14  H  HCH2  0   0.217   3.1420  -4.5203  -0.4875
 HWE  H15  H  HCH2  0   0.219   1.2824  -4.6151   1.0366
 HWE  H16  H  HCH2  0   0.218   1.0849  -2.8793   1.0304
 HWE  H17  H  HCH2  0   0.215   0.2617  -2.9223  -1.2867
 HWE  H18  H  HCH2  0   0.217   0.4139  -4.6554  -1.3518
 HWE  H19  H  HCH2  0   0.230  -1.5011  -5.0178  -0.1072
 HWE  H20  H  HCH2  0   0.224  -1.1596  -3.7184   1.0012
 HWE  H21  H  HCH2  0   0.259  -2.2498  -3.2753  -1.8182
 HWE  H22  H  HCH2  0   0.269  -3.2536  -3.4261  -0.3984
 HWE  H23  H  HCH1  0   0.267  -3.8102   0.9627  -1.5592
 HWE  H24  H  HCH2  0   0.267  -2.2057   0.9633   1.0242
 HWE  H25  H  HCH2  0   0.260  -3.1892   2.2508   0.3514
 HWE  H26  H  HCR6  0   0.245  -3.2747  -0.9257   2.1669
 HWE  H27  H  HCR6  0   0.252  -5.3076  -1.8552   3.2010
 HWE  H28  H  HCR6  0   0.253  -7.5209  -0.8608   2.7099
 HWE  H29  H  HCR6  0   0.252  -7.6771   1.0798   1.1781
 HWE  H30  H  HCR6  0   0.245  -5.6422   2.0058   0.1465
 HWE  H31  H  HCH1  0   0.233  -0.8993   0.4388  -1.6846
 HWE  H32  H  HOH1  0   0.445  -1.4621   1.7028  -3.6595
 HWE  H33  H  HNH1  0   0.399  -3.6018  -1.2356  -1.7394
 HWE  H34  H  HNH1  0   0.395   2.0745   2.8282  -2.2282
 HWE  H35  H  HCH1  0   0.288   1.2932   3.0160   0.4951
 HWE  H36  H  HCH2  0   0.247   5.7561   2.6361   0.3348
 HWE  H37  H  HCH2  0   0.257   5.4820   3.1021   2.0026
 HWE  H38  H  HCH2  0   0.231   6.7006   1.0140   1.9628
 HWE  H39  H  HCH2  0   0.220   5.1154   0.7291   2.6439
 HWE  H40  H  HCH2  0   0.214   4.3205  -0.1374   0.4441
 HWE  H41  H  HCH2  0   0.221   5.8984   0.1105  -0.2459
 HWE  H42  H  HCH2  0   0.224   6.8718  -1.6374   1.0825
 HWE  H43  H  HCH2  0   0.210   5.5380  -1.6528   2.2129
 HWE  H44  H  HCH2  0   0.222   5.6548  -3.5581   0.3927
 HWE  H45  H  HCH2  0   0.209   5.0696  -2.3379  -0.7120

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
 HWE  C15  C14  single    1.531  0.020  1.531
 HWE  C15  C16  single    1.526  0.020  1.526
 HWE  C14  C13  single    1.526  0.020  1.526
 HWE  C17  C16  single    1.538  0.020  1.538
 HWE  C17  C18  single    1.524  0.020  1.524
 HWE  C18  C20  single    1.520  0.020  1.520
 HWE  C12  C13  single    1.529  0.020  1.529
 HWE  C12  C11  single    1.534  0.020  1.534
 HWE  C11  C10  single    1.529  0.020  1.529
 HWE  C20  N2   single    1.348  0.020  1.348
 HWE  C20  O3   double    1.223  0.020  1.223
 HWE  N2   C19  single    1.455  0.020  1.455
 HWE  C10  C9   single    1.523  0.020  1.523
 HWE  O    C    single    1.410  0.020  1.410
 HWE  C1   C    single    1.544  0.020  1.544
 HWE  C1   C2   single    1.512  0.020  1.512
 HWE  C19  C    single    1.546  0.020  1.546
 HWE  C19  C21  single    1.537  0.020  1.537
 HWE  C9   C8   single    1.529  0.020  1.529
 HWE  O2   C2   double    1.233  0.020  1.233
 HWE  C2   N    single    1.341  0.020  1.341
 HWE  C27  C26  aromatic  1.388  0.020  1.388
 HWE  C27  C22  aromatic  1.394  0.020  1.394
 HWE  C26  C25  aromatic  1.389  0.020  1.389
 HWE  O1   C7   double    1.224  0.020  1.224
 HWE  C21  C22  single    1.504  0.020  1.504
 HWE  C22  C23  aromatic  1.393  0.020  1.393
 HWE  C25  C24  aromatic  1.389  0.020  1.389
 HWE  C8   N1   single    1.452  0.020  1.452
 HWE  C23  C24  aromatic  1.389  0.020  1.389
 HWE  N    C3   single    1.450  0.020  1.450
 HWE  C7   N1   single    1.337  0.020  1.337
 HWE  C7   C3   single    1.536  0.020  1.536
 HWE  C3   C4   single    1.548  0.020  1.548
 HWE  C6   C4   single    1.525  0.020  1.525
 HWE  C4   C5   single    1.520  0.020  1.520
 HWE  C1   H1   single    0.970  0.020  1.090
 HWE  C1   H2   single    0.970  0.020  1.090
 HWE  N1   H3   single    0.860  0.020  1.020
 HWE  C4   H4   single    0.970  0.020  1.090
 HWE  C5   H5   single    0.970  0.020  1.090
 HWE  C5   H6   single    0.970  0.020  1.090
 HWE  C5   H7   single    0.970  0.020  1.090
 HWE  C6   H8   single    0.970  0.020  1.090
 HWE  C6   H9   single    0.970  0.020  1.090
 HWE  C6   H10  single    0.970  0.020  1.090
 HWE  C13  H11  single    0.970  0.020  1.090
 HWE  C13  H12  single    0.970  0.020  1.090
 HWE  C14  H13  single    0.970  0.020  1.090
 HWE  C14  H14  single    0.970  0.020  1.090
 HWE  C15  H15  single    0.970  0.020  1.090
 HWE  C15  H16  single    0.970  0.020  1.090
 HWE  C16  H17  single    0.970  0.020  1.090
 HWE  C16  H18  single    0.970  0.020  1.090
 HWE  C17  H19  single    0.970  0.020  1.090
 HWE  C17  H20  single    0.970  0.020  1.090
 HWE  C18  H21  single    0.970  0.020  1.090
 HWE  C18  H22  single    0.970  0.020  1.090
 HWE  C19  H23  single    0.970  0.020  1.090
 HWE  C21  H24  single    0.970  0.020  1.090
 HWE  C21  H25  single    0.970  0.020  1.090
 HWE  C23  H26  single    0.930  0.020  1.080
 HWE  C24  H27  single    0.930  0.020  1.080
 HWE  C25  H28  single    0.930  0.020  1.080
 HWE  C26  H29  single    0.930  0.020  1.080
 HWE  C27  H30  single    0.930  0.020  1.080
 HWE  C    H31  single    0.970  0.020  1.090
 HWE  O    H32  single    0.850  0.020  0.980
 HWE  N2   H33  single    0.860  0.020  1.020
 HWE  N    H34  single    0.860  0.020  1.020
 HWE  C3   H35  single    0.970  0.020  1.090
 HWE  C8   H36  single    0.970  0.020  1.090
 HWE  C8   H37  single    0.970  0.020  1.090
 HWE  C9   H38  single    0.970  0.020  1.090
 HWE  C9   H39  single    0.970  0.020  1.090
 HWE  C10  H40  single    0.970  0.020  1.090
 HWE  C10  H41  single    0.970  0.020  1.090
 HWE  C11  H42  single    0.970  0.020  1.090
 HWE  C11  H43  single    0.970  0.020  1.090
 HWE  C12  H44  single    0.970  0.020  1.090
 HWE  C12  H45  single    0.970  0.020  1.090

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
 HWE  H2   C1   H1   107.16  3.000
 HWE  H2   C1   C    110.05  3.000
 HWE  H1   C1   C    110.90  3.000
 HWE  H2   C1   C2   108.38  3.000
 HWE  H1   C1   C2   112.23  3.000
 HWE  C    C1   C2   108.08  3.000
 HWE  H3   N1   C8   116.87  3.000
 HWE  H3   N1   C7   118.40  3.000
 HWE  C8   N1   C7   124.50  3.000
 HWE  N    C2   O2   120.12  3.000
 HWE  N    C2   C1   120.68  3.000
 HWE  O2   C2   C1   119.12  3.000
 HWE  H4   C4   C3   105.93  3.000
 HWE  H4   C4   C6   104.40  3.000
 HWE  C3   C4   C6   113.57  3.000
 HWE  H4   C4   C5   106.84  3.000
 HWE  C6   C4   C5   112.47  3.000
 HWE  C3   C4   C5   112.80  3.000
 HWE  H7   C5   H6   107.32  3.000
 HWE  H7   C5   H5   107.55  3.000
 HWE  H6   C5   H5   107.51  3.000
 HWE  H7   C5   C4   112.19  3.000
 HWE  H6   C5   C4   109.14  3.000
 HWE  H5   C5   C4   112.88  3.000
 HWE  H10  C6   H9   107.22  3.000
 HWE  H10  C6   H8   107.29  3.000
 HWE  H9   C6   H8   108.07  3.000
 HWE  H10  C6   C4   108.96  3.000
 HWE  H9   C6   C4   111.53  3.000
 HWE  H8   C6   C4   113.50  3.000
 HWE  C3   C7   O1   120.78  3.000
 HWE  C3   C7   N1   115.47  3.000
 HWE  O1   C7   N1   123.71  3.000
 HWE  H12  C13  H11  105.47  3.000
 HWE  H12  C13  C12  109.12  3.000
 HWE  H11  C13  C12  109.14  3.000
 HWE  H12  C13  C14  109.79  3.000
 HWE  H11  C13  C14  107.45  3.000
 HWE  C12  C13  C14  115.40  3.000
 HWE  H14  C14  H13  106.00  3.000
 HWE  H14  C14  C15  110.48  3.000
 HWE  H13  C14  C15  109.45  3.000
 HWE  H14  C14  C13  110.65  3.000
 HWE  H13  C14  C13  108.21  3.000
 HWE  C15  C14  C13  111.84  3.000
 HWE  H16  C15  H15  105.77  3.000
 HWE  H16  C15  C16  107.47  3.000
 HWE  H15  C15  C16  109.99  3.000
 HWE  H16  C15  C14  108.56  3.000
 HWE  H15  C15  C14  109.80  3.000
 HWE  C16  C15  C14  114.83  3.000
 HWE  H18  C16  H17  105.43  3.000
 HWE  H18  C16  C17  109.72  3.000
 HWE  H17  C16  C17  109.91  3.000
 HWE  H18  C16  C15  110.26  3.000
 HWE  H17  C16  C15  108.25  3.000
 HWE  C17  C16  C15  112.98  3.000
 HWE  H20  C17  H19  105.76  3.000
 HWE  H20  C17  C18  108.55  3.000
 HWE  H19  C17  C18  108.35  3.000
 HWE  H20  C17  C16  109.75  3.000
 HWE  H19  C17  C16  109.74  3.000
 HWE  C18  C17  C16  114.33  3.000
 HWE  H22  C18  H21  105.73  3.000
 HWE  H22  C18  C20  107.94  3.000
 HWE  H21  C18  C20  109.17  3.000
 HWE  H22  C18  C17  110.28  3.000
 HWE  H21  C18  C17  110.73  3.000
 HWE  C20  C18  C17  112.73  3.000
 HWE  H23  C19  N2   105.20  3.000
 HWE  H23  C19  C    105.94  3.000
 HWE  N2   C19  C    109.41  3.000
 HWE  H23  C19  C21  105.83  3.000
 HWE  C    C19  C21  116.14  3.000
 HWE  N2   C19  C21  113.39  3.000
 HWE  N2   C20  C18  115.53  3.000
 HWE  N2   C20  O3   122.58  3.000
 HWE  C18  C20  O3   121.89  3.000
 HWE  H25  C21  H24  107.13  3.000
 HWE  H25  C21  C22  108.75  3.000
 HWE  H24  C21  C22  110.19  3.000
 HWE  H25  C21  C19  107.47  3.000
 HWE  H24  C21  C19  111.65  3.000
 HWE  C22  C21  C19  111.48  3.000
 HWE  C27  C22  C23  118.40  3.000
 HWE  C23  C22  C21  121.50  3.000
 HWE  C27  C22  C21  120.09  3.000
 HWE  H26  C23  C24  119.69  3.000
 HWE  H26  C23  C22  119.50  3.000
 HWE  C24  C23  C22  120.81  3.000
 HWE  H27  C24  C25  120.00  3.000
 HWE  H27  C24  C23  119.76  3.000
 HWE  C25  C24  C23  120.24  3.000
 HWE  H28  C25  C26  120.24  3.000
 HWE  H28  C25  C24  120.27  3.000
 HWE  C26  C25  C24  119.49  3.000
 HWE  H29  C26  C27  119.87  3.000
 HWE  H29  C26  C25  120.10  3.000
 HWE  C27  C26  C25  120.03  3.000
 HWE  H30  C27  C26  119.56  3.000
 HWE  H30  C27  C22  119.41  3.000
 HWE  C26  C27  C22  121.03  3.000
 HWE  H31  C    O    109.73  3.000
 HWE  H31  C    C19  106.99  3.000
 HWE  O    C    C19  105.84  3.000
 HWE  H31  C    C1   106.95  3.000
 HWE  C19  C    C1   115.72  3.000
 HWE  O    C    C1   111.48  3.000
 HWE  H32  O    C    108.19  3.000
 HWE  H33  N2   C20  118.11  3.000
 HWE  H33  N2   C19  117.18  3.000
 HWE  C20  N2   C19  124.51  3.000
 HWE  H34  N    C3   113.75  3.000
 HWE  H34  N    C2   114.39  3.000
 HWE  C3   N    C2   131.34  3.000
 HWE  H35  C3   N    110.18  3.000
 HWE  H35  C3   C7   109.24  3.000
 HWE  N    C3   C7   105.81  3.000
 HWE  H35  C3   C4   108.35  3.000
 HWE  C7   C3   C4   110.30  3.000
 HWE  N    C3   C4   112.91  3.000
 HWE  H37  C8   H36  107.08  3.000
 HWE  H37  C8   C9   109.65  3.000
 HWE  H36  C8   C9   110.34  3.000
 HWE  H37  C8   N1   107.75  3.000
 HWE  H36  C8   N1   108.29  3.000
 HWE  C9   C8   N1   113.50  3.000
 HWE  H39  C9   H38  106.02  3.000
 HWE  H39  C9   C10  109.40  3.000
 HWE  H38  C9   C10  110.11  3.000
 HWE  H39  C9   C8   109.43  3.000
 HWE  H38  C9   C8   107.51  3.000
 HWE  C10  C9   C8   114.05  3.000
 HWE  H41  C10  H40  105.53  3.000
 HWE  H41  C10  C11  109.58  3.000
 HWE  H40  C10  C11  108.51  3.000
 HWE  H41  C10  C9   109.72  3.000
 HWE  H40  C10  C9   108.59  3.000
 HWE  C11  C10  C9   114.52  3.000
 HWE  H43  C11  H42  106.00  3.000
 HWE  H43  C11  C12  108.97  3.000
 HWE  H42  C11  C12  110.53  3.000
 HWE  H43  C11  C10  109.65  3.000
 HWE  H42  C11  C10  109.44  3.000
 HWE  C12  C11  C10  112.07  3.000
 HWE  H45  C12  H44  105.87  3.000
 HWE  H45  C12  C11  108.94  3.000
 HWE  H44  C12  C11  110.30  3.000
 HWE  H45  C12  C13  109.84  3.000
 HWE  H44  C12  C13  109.55  3.000
 HWE  C11  C12  C13  112.15  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
 HWE  CONST_01  C25  C26  C27  C22     0.00   0.0  0
 HWE  CONST_02  C25  C24  C23  C22     0.00   0.0  0
 HWE  CONST_03  C26  C27  C22  C23     0.00   0.0  0
 HWE  CONST_04  C26  C25  C24  C23     0.00   0.0  0
 HWE  CONST_05  C27  C26  C25  C24     0.00   0.0  0
 HWE  CONST_06  C27  C22  C23  C24     0.00   0.0  0
 HWE  CONST_07  C3   N    C2   C1      0.00   0.0  0
 HWE  CONST_08  C19  N2   C20  C18   180.00   0.0  0
 HWE  CONST_09  C8   N1   C7   C3    180.00   0.0  0
 HWE  CONST_10  C26  C27  C22  C21   180.00   0.0  0
 HWE  CONST_11  C24  C23  C22  C21   180.00   0.0  0
 HWE  CONST_12  C8   N1   C7   O1      0.00   0.0  0
 HWE  CONST_13  C3   N    C2   O2    180.00   0.0  0
 HWE  CONST_14  C19  N2   C20  O3      0.00   0.0  0
 HWE  CONST_15  H29  C26  C27  C22   180.00   0.0  0
 HWE  CONST_16  H27  C24  C23  C22   180.00   0.0  0
 HWE  CONST_17  H30  C27  C22  C23   180.00   0.0  0
 HWE  CONST_18  H28  C25  C24  C23   180.00   0.0  0
 HWE  CONST_19  H26  C23  C24  C25   180.00   0.0  0
 HWE  CONST_20  H34  N    C2   C1    180.00   0.0  0
 HWE  CONST_21  H33  N2   C20  C18     0.00   0.0  0
 HWE  CONST_22  H3   N1   C7   C3      0.00   0.0  0
 HWE  Var_01    C10  C9   C8   N1     62.61  30.0  1
 HWE  Var_02    C9   C8   N1   C7    -98.90  30.0  1
 HWE  Var_03    C16  C15  C14  C13   154.78  30.0  1
 HWE  Var_04    C10  C11  C12  C13   -80.55  30.0  1
 HWE  Var_05    C17  C16  C15  C14  -178.79  30.0  1
 HWE  Var_06    C11  C12  C13  C14   159.12  30.0  1
 HWE  Var_07    C12  C13  C14  C15  -178.55  30.0  1
 HWE  Var_08    C18  C17  C16  C15   137.41  30.0  1
 HWE  Var_09    C20  C18  C17  C16   -71.05  30.0  1
 HWE  Var_10    N2   C20  C18  C17   174.97  30.0  1
 HWE  Var_11    N    C2   C1   C    -105.54  30.0  1
 HWE  Var_12    C11  C10  C9   C8   -179.49  30.0  1
 HWE  Var_13    C12  C11  C10  C9    159.73  30.0  1
 HWE  Var_14    C27  C22  C21  C19   -80.83  30.0  2
 HWE  Var_15    H8   C6   C4   C3    -74.25  30.0  3
 HWE  Var_16    H5   C5   C4   C3     66.63  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
 HWE  chir_01  C19  N2  C    C21  positiv
 HWE  chir_02  C    O   C19  C1   positiv
 HWE  chir_03  C3   N   C7   C4   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
 HWE  plan-1  C21  0.020
 HWE  plan-1  C22  0.020
 HWE  plan-1  C23  0.020
 HWE  plan-1  C24  0.020
 HWE  plan-1  C25  0.020
 HWE  plan-1  C26  0.020
 HWE  plan-1  C27  0.020
 HWE  plan-1  H26  0.020
 HWE  plan-1  H27  0.020
 HWE  plan-1  H28  0.020
 HWE  plan-1  H29  0.020
 HWE  plan-1  H30  0.020
 HWE  plan-2  C1   0.020
 HWE  plan-2  C2   0.020
 HWE  plan-2  O2   0.020
 HWE  plan-2  N    0.020
 HWE  plan-2  C3   0.020
 HWE  plan-2  H34  0.020
 HWE  plan-3  N1   0.020
 HWE  plan-3  O1   0.020
 HWE  plan-3  C7   0.020
 HWE  plan-3  C3   0.020
 HWE  plan-3  C8   0.020
 HWE  plan-3  H3   0.020
 HWE  plan-4  O3   0.020
 HWE  plan-4  C18  0.020
 HWE  plan-4  C19  0.020
 HWE  plan-4  C20  0.020
 HWE  plan-4  N2   0.020
 HWE  plan-4  H33  0.020

