# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 23:33:26 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: (2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1CC(=C/[C@@H]2C[C@H](C)C[C@H](CCCC(=O)C[C@H](C)CCCC(=O)O1)O2)/C
#
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
 8WE  8WE  (2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide  ligand  81  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8WE
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
 8WE  C1    C  C     0   0.587   1.4767   0.2254  -2.6237
 8WE  O1    O  O     0  -0.450   2.2365   0.6183  -3.4733
 8WE  C2    C  CH2   0  -0.549   1.2836  -1.2132  -2.2300
 8WE  C3    C  CH2   0  -0.468   2.2511  -1.5408  -1.0795
 8WE  C4    C  CH2   0  -0.433   2.1084  -2.9323  -0.4600
 8WE  C5    C  CH1   0  -0.217   1.0281  -3.1255   0.6181
 8WE  C21   C  CH3   0  -0.677   1.1361  -2.0863   1.7312
 8WE  C6    C  CH2   0  -0.579  -0.3777  -3.1803   0.0325
 8WE  C7    C  C     0   0.417  -1.4658  -3.7143   0.9358
 8WE  O7    O  O     0  -0.401  -1.2354  -4.2832   1.9794
 8WE  C8    C  CH2   0  -0.546  -2.8701  -3.5039   0.4232
 8WE  C9    C  CH2   0  -0.449  -3.3390  -2.0570   0.6281
 8WE  C10   C  CH2   0  -0.448  -4.5790  -1.7553  -0.2084
 8WE  C11   C  CH1   0   0.048  -4.9420  -0.2805  -0.3099
 8WE  C12   C  CH2   0  -0.423  -5.4667   0.3482   0.9730
 8WE  C13   C  CH1   0  -0.249  -5.7998   1.8199   0.7364
 8WE  C22   C  CH3   0  -0.653  -6.2932   2.5010   2.0045
 8WE  C14   C  CH2   0  -0.440  -4.5764   2.5250   0.1547
 8WE  C15   C  CH1   0   0.021  -4.0154   1.7723  -1.0542
 8WE  O11   O  O2    0  -0.491  -3.7944   0.4049  -0.7713
 8WE  C16   C  C1    0  -0.339  -2.7413   2.3642  -1.5978
 8WE  C17   C  C     0   0.192  -1.5378   2.3999  -1.0183
 8WE  C23   C  CH3   0  -0.766  -1.2339   1.8541   0.3461
 8WE  C18   C  CH2   0  -0.539  -0.4258   3.1259  -1.7417
 8WE  C19   C  CH1   0  -0.052   0.9400   2.4343  -1.8172
 8WE  O19   O  O2    0  -0.454   0.7337   1.0236  -1.8574
 8WE  C20   C  CH1   0   0.193   1.8637   2.7480  -0.6239
 8WE  O20   O  OH1   0  -0.641   2.0582   4.1274  -0.4851
 8WE  N20   N  NH1   0  -0.691   3.0963   2.0225  -0.7527
 8WE  C1'   C  C     0   0.555   3.6979   1.3744   0.2813
 8WE  O1'   O  O     0  -0.485   3.2168   1.3531   1.4054
 8WE  C2'   C  C1    0  -0.403   4.9494   0.6949  -0.1021
 8WE  C3'   C  C1    0  -0.189   5.5459  -0.2954   0.5815
 8WE  C4'   C  C1    0  -0.249   5.1339  -0.9307   1.8150
 8WE  C5'   C  C1    0  -0.197   5.8242  -1.9563   2.3303
 8WE  C6'   C  CH3   0  -0.712   5.4674  -2.6821   3.5785
 8WE  H21   H  HCH2  0   0.259   0.2479  -1.3761  -1.9353
 8WE  H1    H  HCH2  0   0.263   1.4945  -1.8552  -3.0857
 8WE  H31   H  HCH2  0   0.245   3.2688  -1.4412  -1.4626
 8WE  H2    H  HCH2  0   0.247   2.1578  -0.7878  -0.2956
 8WE  H41   H  HCH2  0   0.227   1.9715  -3.6783  -1.2498
 8WE  H3    H  HCH2  0   0.236   3.0683  -3.1698   0.0069
 8WE  H4    H  HCH1  0   0.233   1.2293  -4.1060   1.0614
 8WE  H211  H  HCH3  0   0.210   0.8125  -1.0964   1.4014
 8WE  H213  H  HCH3  0   0.242   0.5245  -2.3608   2.5894
 8WE  H212  H  HCH3  0   0.229   2.1667  -1.9905   2.0791
 8WE  H61   H  HCH2  0   0.243  -0.6954  -2.1985  -0.3304
 8WE  H62   H  HCH2  0   0.281  -0.3921  -3.8247  -0.8563
 8WE  H81   H  HCH2  0   0.246  -2.8793  -3.7244  -0.6488
 8WE  H82   H  HCH2  0   0.256  -3.5536  -4.2001   0.9125
 8WE  H91   H  HCH2  0   0.237  -3.5297  -1.8815   1.6894
 8WE  H5    H  HCH2  0   0.242  -2.5447  -1.3664   0.3402
 8WE  H162  H  HCH2  0   0.229  -4.4154  -2.1323  -1.2232
 8WE  H102  H  HCH2  0   0.231  -5.4434  -2.3014   0.1806
 8WE  H141  H  HCH1  0   0.199  -5.7433  -0.1916  -1.0640
 8WE  H142  H  HCH2  0   0.227  -6.3572  -0.1948   1.3031
 8WE  H151  H  HCH2  0   0.218  -4.7216   0.2637   1.7732
 8WE  H6    H  HCH1  0   0.215  -6.6047   1.8640  -0.0095
 8WE  H223  H  HCH3  0   0.214  -5.5272   2.4807   2.7830
 8WE  H7    H  HCH3  0   0.225  -6.5529   3.5454   1.8216
 8WE  H222  H  HCH3  0   0.225  -7.1802   2.0016   2.3983
 8WE  H121  H  HCH2  0   0.237  -4.8348   3.5405  -0.1584
 8WE  H122  H  HCH2  0   0.222  -3.8121   2.6223   0.9320
 8WE  H111  H  HCH1  0   0.206  -4.7735   1.8455  -1.8513
 8WE  H101  H  H     0   0.235  -2.8365   2.8112  -2.5830
 8WE  H231  H  HCH3  0   0.259  -2.1049   1.4331   0.8364
 8WE  H232  H  HCH3  0   0.243  -0.4865   1.0610   0.2970
 8WE  H233  H  HCH3  0   0.234  -0.8255   2.6379   0.9892
 8WE  H181  H  HCH2  0   0.261  -0.7544   3.3415  -2.7593
 8WE  H182  H  HCH2  0   0.260  -0.2725   4.1012  -1.2709
 8WE  H191  H  HCH1  0   0.273   1.4389   2.7693  -2.7333
 8WE  H201  H  HCH1  0   0.256   1.3979   2.4205   0.3044
 8WE  H202  H  HOH1  0   0.449   2.4400   4.4848  -1.2955
 8WE  H203  H  HNH1  0   0.395   3.5578   2.0218  -1.6499
 8WE  H2'1  H  H     0   0.261   5.3978   0.9964  -1.0423
 8WE  H3'1  H  H     0   0.258   6.4507  -0.6999   0.1364
 8WE  H4'1  H  H     0   0.259   4.2459  -0.5735   2.3185
 8WE  H8    H  H     0   0.251   6.7161  -2.3009   1.8124
 8WE  H9    H  HCH3  0   0.248   6.2877  -2.6402   4.2982
 8WE  H10   H  HCH3  0   0.240   4.5750  -2.2745   4.0524
 8WE  H11   H  HCH3  0   0.247   5.2931  -3.7407   3.3731

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
 8WE  O7   C7    double  1.211  0.020  1.211
 8WE  C21  C5    single  1.527  0.020  1.527
 8WE  C7   C6    single  1.512  0.020  1.512
 8WE  C7   C8    single  1.510  0.020  1.510
 8WE  C6   C5    single  1.524  0.020  1.524
 8WE  C5   C4    single  1.538  0.020  1.538
 8WE  C8   C9    single  1.535  0.020  1.535
 8WE  C9   C10   single  1.526  0.020  1.526
 8WE  C4   C3    single  1.530  0.020  1.530
 8WE  C10  C11   single  1.522  0.020  1.522
 8WE  C3   C2    single  1.539  0.020  1.539
 8WE  C11  C12   single  1.522  0.020  1.522
 8WE  C11  O11   single  1.414  0.020  1.414
 8WE  C2   C1    single  1.504  0.020  1.504
 8WE  C12  C13   single  1.527  0.020  1.527
 8WE  O11  C15   single  1.414  0.020  1.414
 8WE  O1   C1    double  1.206  0.020  1.206
 8WE  C1   O19   single  1.333  0.020  1.333
 8WE  C13  C22   single  1.522  0.020  1.522
 8WE  C13  C14   single  1.527  0.020  1.527
 8WE  C15  C14   single  1.531  0.020  1.531
 8WE  C15  C16   single  1.506  0.020  1.506
 8WE  O19  C19   single  1.426  0.020  1.426
 8WE  C16  C17   double  1.336  0.020  1.336
 8WE  C23  C17   single  1.501  0.020  1.501
 8WE  C17  C18   single  1.512  0.020  1.512
 8WE  C19  C18   single  1.533  0.020  1.533
 8WE  C19  C20   single  1.541  0.020  1.541
 8WE  O20  C20   single  1.400  0.020  1.400
 8WE  C20  N20   single  1.436  0.020  1.436
 8WE  N20  C1'   single  1.361  0.020  1.361
 8WE  C1'  C2'   single  1.475  0.020  1.475
 8WE  C1'  O1'   double  1.223  0.020  1.223
 8WE  C2'  C3'   double  1.343  0.020  1.343
 8WE  C3'  C4'   single  1.447  0.020  1.447
 8WE  C4'  C5'   double  1.339  0.020  1.339
 8WE  C5'  C6'   single  1.487  0.020  1.487
 8WE  C2   H21   single  0.970  0.020  1.090
 8WE  C2   H1    single  0.970  0.020  1.090
 8WE  C3   H31   single  0.970  0.020  1.090
 8WE  C3   H2    single  0.970  0.020  1.090
 8WE  C4   H41   single  0.970  0.020  1.090
 8WE  C4   H3    single  0.970  0.020  1.090
 8WE  C5   H4    single  0.970  0.020  1.090
 8WE  C21  H211  single  0.970  0.020  1.090
 8WE  C21  H213  single  0.970  0.020  1.090
 8WE  C21  H212  single  0.970  0.020  1.090
 8WE  C6   H61   single  0.970  0.020  1.090
 8WE  C6   H62   single  0.970  0.020  1.090
 8WE  C8   H81   single  0.970  0.020  1.090
 8WE  C8   H82   single  0.970  0.020  1.090
 8WE  C9   H91   single  0.970  0.020  1.090
 8WE  C9   H5    single  0.970  0.020  1.090
 8WE  C10  H162  single  0.970  0.020  1.090
 8WE  C10  H102  single  0.970  0.020  1.090
 8WE  C11  H141  single  0.970  0.020  1.090
 8WE  C12  H142  single  0.970  0.020  1.090
 8WE  C12  H151  single  0.970  0.020  1.090
 8WE  C13  H6    single  0.970  0.020  1.090
 8WE  C22  H223  single  0.970  0.020  1.090
 8WE  C22  H7    single  0.970  0.020  1.090
 8WE  C22  H222  single  0.970  0.020  1.090
 8WE  C14  H121  single  0.970  0.020  1.090
 8WE  C14  H122  single  0.970  0.020  1.090
 8WE  C15  H111  single  0.970  0.020  1.090
 8WE  C16  H101  single  0.930  0.020  1.080
 8WE  C23  H231  single  0.970  0.020  1.090
 8WE  C23  H232  single  0.970  0.020  1.090
 8WE  C23  H233  single  0.970  0.020  1.090
 8WE  C18  H181  single  0.970  0.020  1.090
 8WE  C18  H182  single  0.970  0.020  1.090
 8WE  C19  H191  single  0.970  0.020  1.090
 8WE  C20  H201  single  0.970  0.020  1.090
 8WE  O20  H202  single  0.850  0.020  0.980
 8WE  N20  H203  single  0.860  0.020  1.020
 8WE  C2'  H2'1  single  0.930  0.020  1.080
 8WE  C3'  H3'1  single  0.930  0.020  1.080
 8WE  C4'  H4'1  single  0.930  0.020  1.080
 8WE  C5'  H8    single  0.930  0.020  1.080
 8WE  C6'  H9    single  0.970  0.020  1.090
 8WE  C6'  H10   single  0.970  0.020  1.090
 8WE  C6'  H11   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
 8WE  O19   C1   C2    110.54  3.000
 8WE  O19   C1   O1    124.14  3.000
 8WE  C2    C1   O1    125.25  3.000
 8WE  H1    C2   H21   107.95  3.000
 8WE  H1    C2   C3    109.87  3.000
 8WE  H21   C2   C3    111.34  3.000
 8WE  H1    C2   C1    109.45  3.000
 8WE  H21   C2   C1    109.63  3.000
 8WE  C3    C2   C1    108.59  3.000
 8WE  H2    C3   H31   105.59  3.000
 8WE  H2    C3   C4    109.20  3.000
 8WE  H31   C3   C4    108.18  3.000
 8WE  H2    C3   C2    109.67  3.000
 8WE  H31   C3   C2    107.71  3.000
 8WE  C4    C3   C2    115.96  3.000
 8WE  H3    C4   H41   105.65  3.000
 8WE  H3    C4   C5    106.85  3.000
 8WE  H41   C4   C5    109.40  3.000
 8WE  H3    C4   C3    106.77  3.000
 8WE  H41   C4   C3    109.83  3.000
 8WE  C5    C4   C3    117.62  3.000
 8WE  H4    C5   C6    107.03  3.000
 8WE  H4    C5   C21   107.54  3.000
 8WE  C6    C5   C21   111.71  3.000
 8WE  H4    C5   C4    105.50  3.000
 8WE  C6    C5   C4    112.52  3.000
 8WE  C21   C5   C4    112.07  3.000
 8WE  H212  C21  H213  107.52  3.000
 8WE  H212  C21  H211  107.24  3.000
 8WE  H213  C21  H211  107.45  3.000
 8WE  H212  C21  C5    111.03  3.000
 8WE  H213  C21  C5    111.30  3.000
 8WE  H211  C21  C5    112.07  3.000
 8WE  H62   C6   H61   104.74  3.000
 8WE  H62   C6   C7    105.48  3.000
 8WE  H61   C6   C7    107.83  3.000
 8WE  H62   C6   C5    110.14  3.000
 8WE  H61   C6   C5    111.29  3.000
 8WE  C7    C6   C5    116.56  3.000
 8WE  C8    C7   O7    122.36  3.000
 8WE  C8    C7   C6    114.68  3.000
 8WE  O7    C7   C6    122.96  3.000
 8WE  H82   C8   H81   107.78  3.000
 8WE  H82   C8   C9    110.49  3.000
 8WE  H81   C8   C9    108.55  3.000
 8WE  H82   C8   C7    109.97  3.000
 8WE  H81   C8   C7    108.20  3.000
 8WE  C9    C8   C7    111.73  3.000
 8WE  H5    C9   H91   106.36  3.000
 8WE  H5    C9   C10   108.77  3.000
 8WE  H91   C9   C10   111.04  3.000
 8WE  H5    C9   C8    109.81  3.000
 8WE  H91   C9   C8    109.54  3.000
 8WE  C10   C9   C8    111.19  3.000
 8WE  H102  C10  H162  106.01  3.000
 8WE  H102  C10  C11   108.60  3.000
 8WE  H162  C10  C11   107.91  3.000
 8WE  H102  C10  C9    110.39  3.000
 8WE  H162  C10  C9    108.58  3.000
 8WE  C11   C10  C9    114.96  3.000
 8WE  H141  C11  O11   109.10  3.000
 8WE  H141  C11  C12   107.00  3.000
 8WE  O11   C11  C12   110.77  3.000
 8WE  H141  C11  C10   107.26  3.000
 8WE  O11   C11  C10   107.33  3.000
 8WE  C12   C11  C10   115.23  3.000
 8WE  H151  C12  H142  107.13  3.000
 8WE  H151  C12  C13   109.61  3.000
 8WE  H142  C12  C13   110.33  3.000
 8WE  H151  C12  C11   110.43  3.000
 8WE  H142  C12  C11   109.26  3.000
 8WE  C13   C12  C11   110.04  3.000
 8WE  H6    C13  C14   108.05  3.000
 8WE  H6    C13  C22   108.08  3.000
 8WE  C14   C13  C22   111.75  3.000
 8WE  H6    C13  C12   107.69  3.000
 8WE  C14   C13  C12   109.22  3.000
 8WE  C22   C13  C12   111.90  3.000
 8WE  H222  C22  H7    107.75  3.000
 8WE  H222  C22  H223  107.71  3.000
 8WE  H7    C22  H223  107.70  3.000
 8WE  H222  C22  C13   111.06  3.000
 8WE  H7    C22  C13   111.45  3.000
 8WE  H223  C22  C13   110.99  3.000
 8WE  H122  C14  H121  106.60  3.000
 8WE  H122  C14  C15   110.41  3.000
 8WE  H121  C14  C15   108.49  3.000
 8WE  H122  C14  C13   109.26  3.000
 8WE  H121  C14  C13   110.40  3.000
 8WE  C15   C14  C13   111.56  3.000
 8WE  H111  C15  C16   107.13  3.000
 8WE  H111  C15  O11   108.45  3.000
 8WE  C16   C15  O11   108.67  3.000
 8WE  H111  C15  C14   106.64  3.000
 8WE  C16   C15  C14   113.69  3.000
 8WE  O11   C15  C14   112.02  3.000
 8WE  C15   O11  C11   114.03  3.000
 8WE  H101  C16  C17   117.47  3.000
 8WE  H101  C16  C15   114.52  3.000
 8WE  C17   C16  C15   128.01  3.000
 8WE  C18   C17  C23   117.43  3.000
 8WE  C18   C17  C16   117.89  3.000
 8WE  C23   C17  C16   124.53  3.000
 8WE  H233  C23  H232  106.97  3.000
 8WE  H233  C23  H231  108.21  3.000
 8WE  H232  C23  H231  106.76  3.000
 8WE  H233  C23  C17   110.47  3.000
 8WE  H232  C23  C17   111.24  3.000
 8WE  H231  C23  C17   112.93  3.000
 8WE  H182  C18  H181  105.52  3.000
 8WE  H182  C18  C19   107.38  3.000
 8WE  H181  C18  C19   108.16  3.000
 8WE  H182  C18  C17   108.98  3.000
 8WE  H181  C18  C17   108.64  3.000
 8WE  C19   C18  C17   117.52  3.000
 8WE  H191  C19  C20   108.19  3.000
 8WE  H191  C19  O19   110.17  3.000
 8WE  C20   C19  O19   108.05  3.000
 8WE  H191  C19  C18   107.99  3.000
 8WE  C20   C19  C18   113.83  3.000
 8WE  O19   C19  C18   108.59  3.000
 8WE  C19   O19  C1    121.87  3.000
 8WE  H201  C20  N20   106.95  3.000
 8WE  H201  C20  O20   105.74  3.000
 8WE  N20   C20  O20   112.80  3.000
 8WE  H201  C20  C19   110.02  3.000
 8WE  N20   C20  C19   110.01  3.000
 8WE  O20   C20  C19   111.14  3.000
 8WE  H202  O20  C20   109.68  3.000
 8WE  H203  N20  C1'   118.25  3.000
 8WE  H203  N20  C20   118.21  3.000
 8WE  C1'   N20  C20   123.51  3.000
 8WE  C2'   C1'  O1'   124.39  3.000
 8WE  O1'   C1'  N20   122.20  3.000
 8WE  C2'   C1'  N20   113.40  3.000
 8WE  H2'1  C2'  C3'   117.56  3.000
 8WE  H2'1  C2'  C1'   116.63  3.000
 8WE  C3'   C2'  C1'   125.75  3.000
 8WE  H3'1  C3'  C4'   115.01  3.000
 8WE  H3'1  C3'  C2'   115.84  3.000
 8WE  C4'   C3'  C2'   129.13  3.000
 8WE  H4'1  C4'  C5'   119.80  3.000
 8WE  H4'1  C4'  C3'   119.05  3.000
 8WE  C5'   C4'  C3'   121.15  3.000
 8WE  H8    C5'  C6'   116.22  3.000
 8WE  H8    C5'  C4'   118.83  3.000
 8WE  C6'   C5'  C4'   124.95  3.000
 8WE  H11   C6'  H10   108.28  3.000
 8WE  H11   C6'  H9    106.32  3.000
 8WE  H10   C6'  H9    108.32  3.000
 8WE  H11   C6'  C5'   110.70  3.000
 8WE  H10   C6'  C5'   112.27  3.000
 8WE  H9    C6'  C5'   110.74  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
 8WE  CONST_01  C2'   C1'  N20  C20   180.00   0.0  0
 8WE  CONST_02  O1'   C1'  N20  C20     0.00   0.0  0
 8WE  CONST_03  H203  N20  C1'  O1'   180.00   0.0  0
 8WE  Var_01    C18   C17  C16  C15  -176.61   0.0  0
 8WE  Var_02    C4    C3   C2   C1    174.67  30.0  1
 8WE  Var_03    C5    C4   C3   C2    -83.25  30.0  1
 8WE  Var_04    O19   C1   C2   C3    -85.89  30.0  1
 8WE  Var_05    C8    C7   C6   C5    168.67  30.0  1
 8WE  Var_06    C9    C8   C7   C6    -77.14  30.0  1
 8WE  Var_07    C10   C9   C8   C7    164.79  30.0  1
 8WE  Var_08    C11   C10  C9   C8   -167.36  30.0  1
 8WE  Var_09    C19   C18  C17  C16  -134.87  30.0  1
 8WE  Var_10    H101  C16  C17  C18     3.40   0.0  0
 8WE  Var_11    H231  C23  C17  C16    -0.97  30.0  3
 8WE  Var_12    C4'   C3'  C2'  C1'     0.25   0.0  2
 8WE  Var_13    C6'   C5'  C4'  C3'  -179.10   0.0  2
 8WE  Var_14    C3'   C2'  C1'  N20  -160.57  30.0  2
 8WE  Var_15    C5'   C4'  C3'  C2'   176.87  30.0  2
 8WE  Var_16    H9    C6'  C5'  C4'  -122.20  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
 8WE  chir_01  C5   C21  C6   C4   negativ
 8WE  chir_02  C11  O11  C10  C12  negativ
 8WE  chir_03  C13  C14  C22  C12  positiv
 8WE  chir_04  C15  O11  C14  C16  negativ
 8WE  chir_05  C19  O19  C18  C20  negativ
 8WE  chir_06  C20  O20  N20  C19  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
 8WE  plan-1  C20   0.020
 8WE  plan-1  N20   0.020
 8WE  plan-1  C1'   0.020
 8WE  plan-1  O1'   0.020
 8WE  plan-1  C2'   0.020
 8WE  plan-1  H203  0.020
 8WE  plan-2  C6    0.020
 8WE  plan-2  C7    0.020
 8WE  plan-2  O7    0.020
 8WE  plan-2  C8    0.020
 8WE  plan-3  C1    0.020
 8WE  plan-3  O1    0.020
 8WE  plan-3  C2    0.020
 8WE  plan-3  O19   0.020
 8WE  plan-4  C15   0.020
 8WE  plan-4  C16   0.020
 8WE  plan-4  C17   0.020
 8WE  plan-4  C23   0.020
 8WE  plan-4  C18   0.020
 8WE  plan-4  H101  0.020
 8WE  plan-5  C1'   0.020
 8WE  plan-5  C2'   0.020
 8WE  plan-5  C3'   0.020
 8WE  plan-5  C4'   0.020
 8WE  plan-5  H2'1  0.020
 8WE  plan-5  H3'1  0.020
 8WE  plan-6  C3'   0.020
 8WE  plan-6  C4'   0.020
 8WE  plan-6  C5'   0.020
 8WE  plan-6  C6'   0.020
 8WE  plan-6  H4'1  0.020
 8WE  plan-6  H8    0.020

