# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 17:09:45 2022
#   Inital geometry file: a 155 line input string
#   Ligand name: (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2Z)-2-methylbut-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C/C=C(/C)C(=O)O[C@H]1C(=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C)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
 WUD  WUD  "ingenol-3-angelate"
  ligand  65  31  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WUD
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
 WUD  C    C  CH3   0  -0.704  -7.1710  -6.7105   1.2193
 WUD  O    O  O     0  -0.444  -5.8740  -4.3300   2.3763
 WUD  C1   C  C1    0  -0.217  -7.4488  -5.5917   0.2696
 WUD  C10  C  CH1   0  -0.031  -3.9127  -0.7109   3.4085
 WUD  C11  C  C     0   0.083  -4.0319   0.6298   4.1549
 WUD  C12  C  C1    0  -0.248  -4.4983   1.7863   3.6794
 WUD  C13  C  CH1   0  -0.429  -5.0476   1.8208   2.2933
 WUD  C14  C  C     0   0.438  -3.9423   1.2998   1.4081
 WUD  C15  C  CH1   0  -0.217  -5.5985   3.0159   1.5730
 WUD  C16  C  CH1   0  -0.233  -6.3507   2.5657   0.3314
 WUD  C17  C  CT    0  -0.021  -7.0703   3.2819   1.4531
 WUD  C18  C  CH3   0  -0.685  -8.0809   2.5799   2.3298
 WUD  C19  C  CH3   0  -0.653  -7.4532   4.7187   1.1765
 WUD  C2   C  C     0  -0.041  -6.9157  -4.3651   0.2225
 WUD  C20  C  CH2   0  -0.488  -6.5696   1.0787   0.0565
 WUD  C21  C  CH1   0  -0.207  -5.3401   0.1853  -0.2573
 WUD  C22  C  CH3   0  -0.672  -4.6687   0.7079  -1.5287
 WUD  C23  C  CH2   0  -0.229  -3.5149   0.5758   5.5690
 WUD  C24  C  CH3   0  -0.733  -1.9085  -3.0246   0.3263
 WUD  C3   C  CH3   0  -0.707  -7.2953  -3.3814  -0.8484
 WUD  C4   C  C     0   0.551  -5.9236  -3.9302   1.2385
 WUD  C5   C  CR15  0  -0.052  -4.1125  -2.3950   1.5651
 WUD  C6   C  CR5   0   0.117  -2.9553  -2.0313   0.6899
 WUD  C7   C  CR15  0  -0.208  -3.0447  -0.7591   0.3204
 WUD  C8   C  CR5   0  -0.264  -4.2530  -0.0592   0.8734
 WUD  C9   C  CR5   0   0.218  -4.6630  -1.0189   2.0589
 WUD  O1   O  O2    0  -0.468  -5.0789  -3.0358   0.7283
 WUD  O2   O  O     0  -0.384  -2.9429   1.9300   1.1539
 WUD  O3   O  OH1   0  -0.668  -2.2508  -0.0598   5.5858
 WUD  O4   O  OH1   0  -0.669  -4.3592  -1.7294   4.2877
 WUD  H1   H  HCH3  0   0.239  -7.3527  -7.6651   0.7275
 WUD  H2   H  HCH3  0   0.244  -6.1542  -6.7104   1.6043
 WUD  H3   H  HCH3  0   0.249  -7.8434  -6.6653   2.0795
 WUD  H4   H  H     0   0.251  -8.1783  -5.8192  -0.5024
 WUD  H5   H  HCH1  0   0.251  -2.8446  -0.8412   3.1888
 WUD  H6   H  H     0   0.247  -4.4622   2.6847   4.2862
 WUD  H7   H  HCH1  0   0.306  -5.8409   1.0817   2.3025
 WUD  H8   H  HCH1  0   0.248  -4.9333   3.8683   1.4707
 WUD  H9   H  HCH1  0   0.243  -6.1881   3.1604  -0.5623
 WUD  H10  H  HCH3  0   0.232  -8.2447   3.1548   3.2436
 WUD  H11  H  HCH3  0   0.229  -9.0416   2.5013   1.8169
 WUD  H12  H  HCH3  0   0.231  -7.7915   1.5751   2.6335
 WUD  H13  H  HCH3  0   0.225  -7.5371   5.2866   2.1056
 WUD  H14  H  HCH3  0   0.226  -6.7174   5.2201   0.5461
 WUD  H15  H  HCH3  0   0.226  -8.4174   4.7716   0.6664
 WUD  H16  H  HCH2  0   0.246  -7.1980   1.0123  -0.8367
 WUD  H17  H  HCH2  0   0.255  -7.1652   0.6180   0.8415
 WUD  H18  H  HCH1  0   0.266  -5.7474  -0.8008  -0.4913
 WUD  H19  H  HCH3  0   0.240  -3.9295   0.0140  -1.9267
 WUD  H20  H  HCH3  0   0.237  -5.4231   0.8512  -2.3037
 WUD  H21  H  HCH3  0   0.229  -4.1767   1.6701  -1.3771
 WUD  H22  H  HCH2  0   0.220  -3.4566   1.5968   5.9632
 WUD  H23  H  HCH2  0   0.218  -4.2311   0.0375   6.2015
 WUD  H24  H  HCH3  0   0.243  -2.3477  -3.9042  -0.1488
 WUD  H25  H  HCH3  0   0.246  -1.1758  -2.6010  -0.3591
 WUD  H26  H  HCH3  0   0.244  -1.3811  -3.3778   1.2153
 WUD  H27  H  HCH3  0   0.240  -7.6245  -2.4311  -0.4238
 WUD  H28  H  HCH3  0   0.242  -6.4619  -3.1610  -1.5171
 WUD  H29  H  HCH3  0   0.246  -8.1099  -3.7778  -1.4525
 WUD  H30  H  HCR5  0   0.266  -3.8374  -3.0573   2.3872
 WUD  H32  H  HCR5  0   0.262  -2.3257  -0.2601  -0.3153
 WUD  H34  H  HOH1  0   0.458  -2.0257  -0.2596   6.4993
 WUD  H35  H  HOH1  0   0.466  -3.6352  -1.9769   4.8718
 WUD  H36  H  HOH1  0   0.456  -6.2201  -1.4856   3.1094
 WUD  O5   O  OH1   0  -0.661  -6.0433  -1.0603   2.2611

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
 WUD  C22  C21  single  1.530  0.020  1.530
 WUD  C3   C2   single  1.503  0.020  1.503
 WUD  C21  C20  single  1.552  0.020  1.552
 WUD  C21  C8   single  1.587  0.020  1.587
 WUD  C24  C6   single  1.488  0.020  1.488
 WUD  C20  C16  single  1.528  0.020  1.528
 WUD  C7   C6   double  1.328  0.020  1.328
 WUD  C7   C8   single  1.502  0.020  1.502
 WUD  C2   C1   double  1.338  0.020  1.338
 WUD  C2   C4   single  1.485  0.020  1.485
 WUD  C16  C17  single  1.513  0.020  1.513
 WUD  C16  C15  single  1.520  0.020  1.520
 WUD  C1   C    single  1.494  0.020  1.494
 WUD  C6   C5   single  1.496  0.020  1.496
 WUD  O1   C4   single  1.332  0.020  1.332
 WUD  O1   C5   single  1.430  0.020  1.430
 WUD  C8   C14  single  1.493  0.020  1.493
 WUD  C8   C9   single  1.579  0.020  1.579
 WUD  C4   O    double  1.207  0.020  1.207
 WUD  O2   C14  double  1.209  0.020  1.209
 WUD  C19  C17  single  1.512  0.020  1.512
 WUD  C5   C9   single  1.562  0.020  1.562
 WUD  C14  C13  single  1.509  0.020  1.509
 WUD  C17  C15  single  1.500  0.020  1.500
 WUD  C17  C18  single  1.511  0.020  1.511
 WUD  C15  C13  single  1.500  0.020  1.500
 WUD  C9   O5   single  1.396  0.020  1.396
 WUD  C9   C10  single  1.575  0.020  1.575
 WUD  C13  C12  single  1.491  0.020  1.491
 WUD  C10  O4   single  1.418  0.020  1.418
 WUD  C10  C11  single  1.539  0.020  1.539
 WUD  C12  C11  double  1.335  0.020  1.335
 WUD  C11  C23  single  1.507  0.020  1.507
 WUD  C23  O3   single  1.415  0.020  1.415
 WUD  C    H1   single  0.970  0.020  1.090
 WUD  C    H2   single  0.970  0.020  1.090
 WUD  C    H3   single  0.970  0.020  1.090
 WUD  C1   H4   single  0.930  0.020  1.080
 WUD  C10  H5   single  0.970  0.020  1.090
 WUD  C12  H6   single  0.930  0.020  1.080
 WUD  C13  H7   single  0.970  0.020  1.090
 WUD  C15  H8   single  0.970  0.020  1.090
 WUD  C16  H9   single  0.970  0.020  1.090
 WUD  C18  H10  single  0.970  0.020  1.090
 WUD  C18  H11  single  0.970  0.020  1.090
 WUD  C18  H12  single  0.970  0.020  1.090
 WUD  C19  H13  single  0.970  0.020  1.090
 WUD  C19  H14  single  0.970  0.020  1.090
 WUD  C19  H15  single  0.970  0.020  1.090
 WUD  C20  H16  single  0.970  0.020  1.090
 WUD  C20  H17  single  0.970  0.020  1.090
 WUD  C21  H18  single  0.970  0.020  1.090
 WUD  C22  H19  single  0.970  0.020  1.090
 WUD  C22  H20  single  0.970  0.020  1.090
 WUD  C22  H21  single  0.970  0.020  1.090
 WUD  C23  H22  single  0.970  0.020  1.090
 WUD  C23  H23  single  0.970  0.020  1.090
 WUD  C24  H24  single  0.970  0.020  1.090
 WUD  C24  H25  single  0.970  0.020  1.090
 WUD  C24  H26  single  0.970  0.020  1.090
 WUD  C3   H27  single  0.970  0.020  1.090
 WUD  C3   H28  single  0.970  0.020  1.090
 WUD  C3   H29  single  0.970  0.020  1.090
 WUD  C5   H30  single  0.970  0.020  1.090
 WUD  C7   H32  single  0.930  0.020  1.080
 WUD  O3   H34  single  0.850  0.020  0.980
 WUD  O4   H35  single  0.850  0.020  0.980
 WUD  O5   H36  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
 WUD  H3   C    H2   107.26  3.000
 WUD  H3   C    H1   106.80  3.000
 WUD  H2   C    H1   108.42  3.000
 WUD  H3   C    C1   110.80  3.000
 WUD  H2   C    C1   113.52  3.000
 WUD  H1   C    C1   109.78  3.000
 WUD  H4   C1   C2   115.75  3.000
 WUD  H4   C1   C    114.84  3.000
 WUD  C2   C1   C    129.41  3.000
 WUD  H5   C10  O4   110.19  3.000
 WUD  H5   C10  C9   105.59  3.000
 WUD  O4   C10  C9   103.94  3.000
 WUD  H5   C10  C11  106.00  3.000
 WUD  O4   C10  C11  107.50  3.000
 WUD  C9   C10  C11  123.31  3.000
 WUD  C23  C11  C12  119.04  3.000
 WUD  C23  C11  C10  113.41  3.000
 WUD  C12  C11  C10  127.52  3.000
 WUD  H6   C12  C13  120.87  3.000
 WUD  H6   C12  C11  120.44  3.000
 WUD  C13  C12  C11  118.68  3.000
 WUD  H7   C13  C15  106.17  3.000
 WUD  H7   C13  C14  107.80  3.000
 WUD  C15  C13  C14  105.21  3.000
 WUD  H7   C13  C12  104.23  3.000
 WUD  C15  C13  C12  126.86  3.000
 WUD  C14  C13  C12  105.51  3.000
 WUD  O2   C14  C8   124.84  3.000
 WUD  O2   C14  C13  123.31  3.000
 WUD  C8   C14  C13  111.84  3.000
 WUD  H8   C15  C17  117.01  3.000
 WUD  H8   C15  C16  117.30  3.000
 WUD  C17  C15  C16   60.11  3.000
 WUD  H8   C15  C13  116.46  3.000
 WUD  C17  C15  C13  122.67  3.000
 WUD  C16  C15  C13  109.75  3.000
 WUD  H9   C16  C20  113.98  3.000
 WUD  H9   C16  C17  114.98  3.000
 WUD  C20  C16  C17  121.73  3.000
 WUD  H9   C16  C15  115.85  3.000
 WUD  C17  C16  C15   59.31  3.000
 WUD  C20  C16  C15  120.41  3.000
 WUD  C19  C17  C18  112.22  3.000
 WUD  C18  C17  C16  121.90  3.000
 WUD  C19  C17  C16  115.75  3.000
 WUD  C18  C17  C15  121.83  3.000
 WUD  C19  C17  C15  115.55  3.000
 WUD  C16  C17  C15   60.58  3.000
 WUD  H12  C18  H11  107.36  3.000
 WUD  H12  C18  H10  107.00  3.000
 WUD  H11  C18  H10  107.40  3.000
 WUD  H12  C18  C17  114.38  3.000
 WUD  H11  C18  C17  110.45  3.000
 WUD  H10  C18  C17  109.96  3.000
 WUD  H15  C19  H14  107.65  3.000
 WUD  H15  C19  H13  107.72  3.000
 WUD  H14  C19  H13  107.72  3.000
 WUD  H15  C19  C17  110.79  3.000
 WUD  H14  C19  C17  111.81  3.000
 WUD  H13  C19  C17  110.97  3.000
 WUD  C4   C2   C3   117.68  3.000
 WUD  C4   C2   C1   120.69  3.000
 WUD  C3   C2   C1   121.63  3.000
 WUD  H17  C20  H16  104.42  3.000
 WUD  H17  C20  C21  109.62  3.000
 WUD  H16  C20  C21  104.77  3.000
 WUD  H17  C20  C16  111.15  3.000
 WUD  H16  C20  C16  106.76  3.000
 WUD  C21  C20  C16  118.89  3.000
 WUD  H18  C21  C8   105.60  3.000
 WUD  H18  C21  C22  107.10  3.000
 WUD  C8   C21  C22  110.12  3.000
 WUD  H18  C21  C20  105.52  3.000
 WUD  C8   C21  C20  119.16  3.000
 WUD  C22  C21  C20  108.61  3.000
 WUD  H21  C22  H20  107.13  3.000
 WUD  H21  C22  H19  107.85  3.000
 WUD  H20  C22  H19  107.06  3.000
 WUD  H21  C22  C21  112.56  3.000
 WUD  H20  C22  C21  109.38  3.000
 WUD  H19  C22  C21  112.57  3.000
 WUD  H23  C23  H22  106.54  3.000
 WUD  H23  C23  O3   110.87  3.000
 WUD  H22  C23  O3   111.51  3.000
 WUD  H23  C23  C11  109.56  3.000
 WUD  H22  C23  C11  108.81  3.000
 WUD  O3   C23  C11  109.50  3.000
 WUD  H26  C24  H25  108.25  3.000
 WUD  H26  C24  H24  106.72  3.000
 WUD  H25  C24  H24  108.07  3.000
 WUD  H26  C24  C6   110.89  3.000
 WUD  H25  C24  C6   111.56  3.000
 WUD  H24  C24  C6   111.16  3.000
 WUD  H29  C3   H28  107.76  3.000
 WUD  H29  C3   H27  107.89  3.000
 WUD  H28  C3   H27  107.03  3.000
 WUD  H29  C3   C2   110.24  3.000
 WUD  H28  C3   C2   112.09  3.000
 WUD  H27  C3   C2   111.64  3.000
 WUD  O1   C4   C2   111.00  3.000
 WUD  O1   C4   O    123.88  3.000
 WUD  C2   C4   O    125.12  3.000
 WUD  H30  C5   O1   109.83  3.000
 WUD  H30  C5   C9   112.67  3.000
 WUD  O1   C5   C9   109.97  3.000
 WUD  H30  C5   C6   113.17  3.000
 WUD  C9   C5   C6   104.09  3.000
 WUD  O1   C5   C6   106.83  3.000
 WUD  C7   C6   C5   110.10  3.000
 WUD  C5   C6   C24  121.66  3.000
 WUD  C7   C6   C24  128.23  3.000
 WUD  H32  C7   C8   122.42  3.000
 WUD  H32  C7   C6   124.11  3.000
 WUD  C8   C7   C6   113.47  3.000
 WUD  C9   C8   C7   101.66  3.000
 WUD  C9   C8   C21  116.77  3.000
 WUD  C7   C8   C21  111.13  3.000
 WUD  C9   C8   C14  109.77  3.000
 WUD  C7   C8   C14  112.87  3.000
 WUD  C21  C8   C14  104.91  3.000
 WUD  O5   C9   C8   112.55  3.000
 WUD  O5   C9   C5   111.61  3.000
 WUD  C8   C9   C5   101.92  3.000
 WUD  O5   C9   C10  110.66  3.000
 WUD  C5   C9   C10  105.98  3.000
 WUD  C8   C9   C10  113.63  3.000
 WUD  C5   O1   C4   120.36  3.000
 WUD  H34  O3   C23  108.28  3.000
 WUD  H35  O4   C10  108.92  3.000
 WUD  H36  O5   C9   108.76  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
 WUD  Var_01  C20  C16  C15  C13     5.92  30.0  1
 WUD  Var_02  C17  C16  C15  C13   117.07  30.0  1
 WUD  Var_03  C21  C20  C16  C15   -66.51  30.0  3
 WUD  Var_04  C20  C16  C17  C15   108.97  30.0  1
 WUD  Var_05  C21  C20  C16  C17  -137.06  30.0  3
 WUD  Var_06  C8   C7   C6   C5      0.07  30.0  1
 WUD  Var_07  C19  C17  C15  C13   158.12  30.0  1
 WUD  Var_08  C18  C17  C15  C13    15.92  30.0  1
 WUD  Var_09  C19  C17  C16  C15   106.13  30.0  1
 WUD  Var_10  C18  C17  C16  C15  -111.23  30.0  1
 WUD  Var_11  C20  C16  C17  C18    -2.27  30.0  1
 WUD  Var_12  C20  C16  C17  C19  -144.91  30.0  1
 WUD  Var_13  C8   C7   C6   C24   179.41  30.0  1
 WUD  Var_14  H9   C16  C15  C13  -137.97  30.0  1
 WUD  Var_15  H16  C20  C16  C15   175.44  30.0  3
 WUD  Var_16  H17  C20  C16  C15    62.16  30.0  3
 WUD  Var_17  H9   C16  C17  C15  -106.43  30.0  1
 WUD  Var_18  H8   C15  C17  C16   107.50  30.0  1
 WUD  Var_19  H16  C20  C16  C17   104.89  30.0  3
 WUD  Var_20  H17  C20  C16  C17    -8.40  30.0  3
 WUD  Var_21  H8   C15  C16  C20   141.82  30.0  1
 WUD  Var_22  H9   C16  C20  C21    78.02  30.0  3
 WUD  Var_23  H32  C7   C6   C5   -179.99  30.0  1
 WUD  Var_24  H13  C19  C17  C15   -86.27  30.0  3
 WUD  Var_25  H14  C19  C17  C15    34.03  30.0  3
 WUD  Var_26  H15  C19  C17  C15   154.12  30.0  3
 WUD  Var_27  H10  C18  C17  C15    89.54  30.0  3
 WUD  Var_28  H11  C18  C17  C15  -152.11  30.0  3
 WUD  Var_29  H12  C18  C17  C15   -30.87  30.0  3
 WUD  Var_30  H13  C19  C17  C16  -154.32  30.0  3
 WUD  Var_31  H14  C19  C17  C16   -34.02  30.0  3
 WUD  Var_32  H15  C19  C17  C16    86.07  30.0  3
 WUD  Var_33  H10  C18  C17  C16   162.41  30.0  3
 WUD  Var_34  H11  C18  C17  C16   -79.24  30.0  3
 WUD  Var_35  H12  C18  C17  C16    42.00  30.0  3
 WUD  Var_36  H9   C16  C17  C18   142.34  30.0  1
 WUD  Var_37  H8   C15  C17  C18  -141.15  30.0  1
 WUD  Var_38  H9   C16  C17  C19    -0.31  30.0  1
 WUD  Var_39  H8   C15  C17  C19     1.05  30.0  1
 WUD  Var_40  H32  C7   C6   C24    -0.64  30.0  1
 WUD  Var_41  H24  C24  C6   C5     56.16  30.0  3
 WUD  Var_42  H25  C24  C6   C5    176.86  30.0  3
 WUD  Var_43  H26  C24  C6   C5    -62.40  30.0  3
 WUD  Var_44  H24  C24  C6   C7   -123.12  30.0  3
 WUD  Var_45  H25  C24  C6   C7     -2.42  30.0  3
 WUD  Var_46  H26  C24  C6   C7    118.32  30.0  3
 WUD  Var_47  C5   O1   C4   O      -5.78  30.0  1
 WUD  Var_48  C5   O1   C4   C2    174.54  30.0  1
 WUD  Var_49  H13  C19  C17  C18    59.50  30.0  3
 WUD  Var_50  H14  C19  C17  C18   179.80  30.0  3
 WUD  Var_51  H15  C19  C17  C18   -60.11  30.0  3
 WUD  Var_52  H10  C18  C17  C19   -53.78  30.0  3
 WUD  Var_53  H11  C18  C17  C19    64.58  30.0  3
 WUD  Var_54  H12  C18  C17  C19  -174.19  30.0  3
 WUD  Var_55  C3   C2   C1   C     177.95   0.0  2
 WUD  Var_56  C4   C2   C1   C      -2.17   0.0  2
 WUD  Var_57  C3   C2   C4   O     150.70  30.0  2
 WUD  Var_58  C1   C2   C4   O     -29.18  30.0  2
 WUD  Var_59  O1   C4   C2   C1    150.50  30.0  2
 WUD  Var_60  O1   C4   C2   C3    -29.62  30.0  2
 WUD  Var_61  H4   C1   C2   C3     -0.90   0.0  2
 WUD  Var_62  H4   C1   C2   C4    178.98   0.0  2
 WUD  Var_63  H27  C3   C2   C1    126.49  30.0  3
 WUD  Var_64  H28  C3   C2   C1   -113.44  30.0  3
 WUD  Var_65  H29  C3   C2   C1      6.59  30.0  3
 WUD  Var_66  H1   C    C1   C2   -151.53  30.0  3
 WUD  Var_67  H2   C    C1   C2    -30.01  30.0  3
 WUD  Var_68  H3   C    C1   C2     90.76  30.0  3
 WUD  Var_69  H27  C3   C2   C4    -53.39  30.0  3
 WUD  Var_70  H28  C3   C2   C4     66.68  30.0  3
 WUD  Var_71  H29  C3   C2   C4   -173.29  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
 WUD  chir_01  C10  C9   O4   C11  positiv
 WUD  chir_02  C13  C14  C15  C12  positiv
 WUD  chir_05  C21  C22  C20  C8   positiv
 WUD  chir_06  C5   O1   C6   C9   negativ
 WUD  chir_07  C8   C7   C14  C9   positiv
 WUD  chir_08  C9   C10  C5   C8   positiv
 WUD  chir_09  C15  C16  C17  C13  both
 WUD  chir_10  C16  C20  C17  C15  both

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
 WUD  plan-1  C13  0.020
 WUD  plan-1  C14  0.020
 WUD  plan-1  C8   0.020
 WUD  plan-1  O2   0.020
 WUD  plan-2  C    0.020
 WUD  plan-2  C1   0.020
 WUD  plan-2  C2   0.020
 WUD  plan-2  C3   0.020
 WUD  plan-2  C4   0.020
 WUD  plan-2  H4   0.020
 WUD  plan-3  O    0.020
 WUD  plan-3  C2   0.020
 WUD  plan-3  C4   0.020
 WUD  plan-3  O1   0.020

