# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 06:20:13 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)CCCC1(CC1)C2=CC[C@H]3C(\CCC[C@]23C)=C\C=C/4C[C@@H](O)C[C@H](O)C/4=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
 U5W  U5W  "1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3"  ligand  73  31  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U5W
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
 U5W  C17   C  C     0   0.035   1.7109  39.4836  37.6091
 U5W  O     O  OH1   0  -0.664  -0.3198  41.4740  39.6621
 U5W  C1    C  CH1   0   0.031   2.2750  40.6335  38.4180
 U5W  O2    O  OH1   0  -0.677   4.6699  29.9383  34.3744
 U5W  C2    C  CH2   0  -0.506   1.5021  41.9115  38.1038
 U5W  C3    C  CH1   0   0.024  -0.0005  41.7420  38.3114
 U5W  C4    C  CH2   0  -0.509  -0.5244  40.5771  37.4798
 U5W  C5    C  C     0   0.096   0.2499  39.3167  37.7536
 U5W  C7    C  C1    0  -0.303  -0.3612  38.1758  38.1143
 U5W  C8    C  C1    0  -0.359   0.2863  36.9290  38.4762
 U5W  C9    C  C     0   0.148  -0.3283  35.7643  38.7337
 U5W  C10   C  CH2   0  -0.501  -1.8133  35.5055  38.6716
 U5W  C11   C  CH2   0  -0.436  -2.1750  34.2997  37.7862
 U5W  C12   C  CH2   0  -0.415  -1.3273  33.0531  38.0612
 U5W  C13   C  CT    0  -0.136   0.1586  33.4021  38.0533
 U5W  C21   C  CH3   0  -0.664   0.5966  33.8634  36.6531
 U5W  C14   C  CH1   0  -0.261   0.3935  34.5137  39.1060
 U5W  C15   C  CH2   0  -0.465   1.8920  34.4403  39.3872
 U5W  C16   C  C1    0  -0.309   2.1147  32.9549  39.2510
 U5W  C28   C  C     0   0.215   1.1398  32.3534  38.5645
 U5W  C27   C  CT    0  -0.072   1.0059  30.9004  38.2842
 U5W  C6    C  CH2   0  -0.443   1.0271  30.4929  36.8241
 U5W  C19   C  C2    0  -0.581   2.4466  38.7346  36.7901
 U5W  O1    O  OH1   0  -0.659   3.6382  40.8792  38.1853
 U5W  C26   C  CH2   0  -0.446   2.3525  30.8053  36.1404
 U5W  C18   C  CH2   0  -0.414   2.3157  30.5031  34.6471
 U5W  C20   C  CT    0   0.203   3.6219  30.7646  33.8808
 U5W  C22   C  CH3   0  -0.653   3.4314  30.3687  32.4220
 U5W  C23   C  CH3   0  -0.680   4.0251  32.2376  33.9628
 U5W  C24   C  CH2   0  -0.475   0.1051  30.1156  39.1995
 U5W  C25   C  CH2   0  -0.490   1.5917  29.9258  39.2620
 U5W  HO    H  HOH1  0   0.447   0.0148  42.1988  40.2000
 U5W  H11   H  HCH1  0   0.215   2.1071  40.3896  39.4774
 U5W  H4    H  HOH1  0   0.440   4.8887  30.2229  35.2676
 U5W  H21   H  HCH2  0   0.235   1.6843  42.1986  37.0633
 U5W  H22   H  HCH2  0   0.249   1.8750  42.7301  38.7277
 U5W  H3    H  HCH1  0   0.225  -0.4995  42.6606  37.9736
 U5W  H41   H  HCH2  0   0.245  -0.4196  40.8510  36.4244
 U5W  H42   H  HCH2  0   0.250  -1.5904  40.4292  37.6667
 U5W  H7    H  H     0   0.232  -1.4451  38.2047  38.1668
 U5W  H8    H  H     0   0.233   1.3679  36.9571  38.5545
 U5W  H101  H  HCH2  0   0.243  -2.3734  36.3764  38.3311
 U5W  H102  H  HCH2  0   0.232  -2.1577  35.2989  39.6923
 U5W  H111  H  HCH2  0   0.224  -2.0779  34.5874  36.7369
 U5W  H112  H  HCH2  0   0.235  -3.2309  34.0622  37.9345
 U5W  H121  H  HCH2  0   0.221  -1.5942  32.6339  39.0366
 U5W  H122  H  HCH2  0   0.229  -1.5560  32.2838  37.3181
 U5W  H181  H  HCH3  0   0.231   1.6567  34.1191  36.6269
 U5W  H182  H  HCH3  0   0.235   0.4318  33.0788  35.9134
 U5W  H183  H  HCH3  0   0.237   0.0455  34.7417  36.3175
 U5W  H14   H  HCH1  0   0.238  -0.0910  34.1408  40.0211
 U5W  H151  H  HCH2  0   0.238   2.1530  34.8279  40.3743
 U5W  H152  H  HCH2  0   0.230   2.4940  35.0003  38.6615
 U5W  H161  H  H     0   0.226   2.9805  32.4497  39.6617
 U5W  H221  H  HCH2  0   0.226   0.2067  30.9820  36.2892
 U5W  H222  H  HCH2  0   0.225   0.8273  29.4187  36.7535
 U5W  H191  H  H     0   0.234   3.5082  38.8956  36.6560
 U5W  H192  H  H     0   0.239   2.0009  37.9381  36.2083
 U5W  H32   H  HOH1  0   0.451   4.1478  40.1566  38.5656
 U5W  H231  H  HCH2  0   0.213   3.1408  30.2271  36.6337
 U5W  H232  H  HCH2  0   0.234   2.5984  31.8577  36.3007
 U5W  H241  H  HCH2  0   0.211   1.5228  31.1032  34.1881
 U5W  H242  H  HCH2  0   0.218   2.0279  29.4563  34.4978
 U5W  H261  H  HCH3  0   0.227   3.1539  29.3167  32.3306
 U5W  H262  H  HCH3  0   0.222   2.6389  30.9631  31.9668
 U5W  H263  H  HCH3  0   0.227   4.3445  30.5314  31.8462
 U5W  H273  H  HCH3  0   0.229   4.2644  32.5382  34.9851
 U5W  H271  H  HCH3  0   0.231   4.9040  32.4324  33.3459
 U5W  H272  H  HCH3  0   0.222   3.2190  32.8844  33.6131
 U5W  H211  H  HCH2  0   0.243  -0.3700  30.6424  40.0179
 U5W  H212  H  HCH2  0   0.241  -0.5010  29.3294  38.7643
 U5W  H45   H  HCH2  0   0.243   2.0039  29.0061  38.8632
 U5W  H46   H  HCH2  0   0.243   2.1166  30.2996  40.1318

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
 U5W  C22  C20   single  1.524  0.020  1.524
 U5W  C20  C23   single  1.529  0.020  1.529
 U5W  C20  C18   single  1.537  0.020  1.537
 U5W  C20  O2    single  1.423  0.020  1.423
 U5W  C18  C26   single  1.524  0.020  1.524
 U5W  C26  C6    single  1.524  0.020  1.524
 U5W  C6   C27   single  1.516  0.020  1.516
 U5W  C21  C13   single  1.538  0.020  1.538
 U5W  C19  C17   double  1.331  0.020  1.331
 U5W  C11  C12   single  1.532  0.020  1.532
 U5W  C11  C10   single  1.539  0.020  1.539
 U5W  C4   C5    single  1.504  0.020  1.504
 U5W  C4   C3    single  1.524  0.020  1.524
 U5W  C12  C13   single  1.526  0.020  1.526
 U5W  C27  C28   single  1.486  0.020  1.486
 U5W  C27  C25   single  1.500  0.020  1.500
 U5W  C27  C24   single  1.505  0.020  1.505
 U5W  C2   C3    single  1.526  0.020  1.526
 U5W  C2   C1    single  1.526  0.020  1.526
 U5W  C13  C28   single  1.524  0.020  1.524
 U5W  C13  C14   single  1.549  0.020  1.549
 U5W  O1   C1    single  1.405  0.020  1.405
 U5W  C5   C17   single  1.478  0.020  1.478
 U5W  C5   C7    double  1.344  0.020  1.344
 U5W  C17  C1    single  1.515  0.020  1.515
 U5W  C28  C16   double  1.336  0.020  1.336
 U5W  C3   O     single  1.414  0.020  1.414
 U5W  C7   C8    single  1.451  0.020  1.451
 U5W  C10  C9    single  1.509  0.020  1.509
 U5W  C25  C24   single  1.500  0.020  1.500
 U5W  C8   C9    double  1.342  0.020  1.342
 U5W  C9   C14   single  1.491  0.020  1.491
 U5W  C16  C15   single  1.508  0.020  1.508
 U5W  C14  C15   single  1.526  0.020  1.526
 U5W  O    HO    single  0.850  0.020  0.980
 U5W  C1   H11   single  0.970  0.020  1.090
 U5W  O2   H4    single  0.850  0.020  0.980
 U5W  C2   H21   single  0.970  0.020  1.090
 U5W  C2   H22   single  0.970  0.020  1.090
 U5W  C3   H3    single  0.970  0.020  1.090
 U5W  C4   H41   single  0.970  0.020  1.090
 U5W  C4   H42   single  0.970  0.020  1.090
 U5W  C7   H7    single  0.930  0.020  1.080
 U5W  C8   H8    single  0.930  0.020  1.080
 U5W  C10  H101  single  0.970  0.020  1.090
 U5W  C10  H102  single  0.970  0.020  1.090
 U5W  C11  H111  single  0.970  0.020  1.090
 U5W  C11  H112  single  0.970  0.020  1.090
 U5W  C12  H121  single  0.970  0.020  1.090
 U5W  C12  H122  single  0.970  0.020  1.090
 U5W  C21  H181  single  0.970  0.020  1.090
 U5W  C21  H182  single  0.970  0.020  1.090
 U5W  C21  H183  single  0.970  0.020  1.090
 U5W  C14  H14   single  0.970  0.020  1.090
 U5W  C15  H151  single  0.970  0.020  1.090
 U5W  C15  H152  single  0.970  0.020  1.090
 U5W  C16  H161  single  0.930  0.020  1.080
 U5W  C6   H221  single  0.970  0.020  1.090
 U5W  C6   H222  single  0.970  0.020  1.090
 U5W  C19  H191  single  0.930  0.020  1.080
 U5W  C19  H192  single  0.930  0.020  1.080
 U5W  O1   H32   single  0.850  0.020  0.980
 U5W  C26  H231  single  0.970  0.020  1.090
 U5W  C26  H232  single  0.970  0.020  1.090
 U5W  C18  H241  single  0.970  0.020  1.090
 U5W  C18  H242  single  0.970  0.020  1.090
 U5W  C22  H261  single  0.970  0.020  1.090
 U5W  C22  H262  single  0.970  0.020  1.090
 U5W  C22  H263  single  0.970  0.020  1.090
 U5W  C23  H273  single  0.970  0.020  1.090
 U5W  C23  H271  single  0.970  0.020  1.090
 U5W  C23  H272  single  0.970  0.020  1.090
 U5W  C24  H211  single  0.970  0.020  1.090
 U5W  C24  H212  single  0.970  0.020  1.090
 U5W  C25  H45   single  0.970  0.020  1.090
 U5W  C25  H46   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
 U5W  C19   C17  C5    122.89  3.000
 U5W  C5    C17  C1    113.68  3.000
 U5W  C19   C17  C1    123.35  3.000
 U5W  HO    O    C3    108.23  3.000
 U5W  H11   C1   O1    110.27  3.000
 U5W  H11   C1   C2    107.85  3.000
 U5W  O1    C1   C2    108.11  3.000
 U5W  H11   C1   C17   106.81  3.000
 U5W  O1    C1   C17   113.94  3.000
 U5W  C2    C1   C17   109.71  3.000
 U5W  H4    O2   C20   108.51  3.000
 U5W  H22   C2   H21   106.79  3.000
 U5W  H22   C2   C3    109.93  3.000
 U5W  H21   C2   C3    108.79  3.000
 U5W  H22   C2   C1    109.66  3.000
 U5W  H21   C2   C1    109.33  3.000
 U5W  C3    C2   C1    112.18  3.000
 U5W  H3    C3   C4    108.37  3.000
 U5W  H3    C3   C2    108.21  3.000
 U5W  C4    C3   C2    110.43  3.000
 U5W  H3    C3   O     110.47  3.000
 U5W  C2    C3   O     111.92  3.000
 U5W  C4    C3   O     107.39  3.000
 U5W  H42   C4   H41   106.97  3.000
 U5W  H42   C4   C5    110.96  3.000
 U5W  H41   C4   C5    109.61  3.000
 U5W  H42   C4   C3    110.22  3.000
 U5W  H41   C4   C3    107.56  3.000
 U5W  C5    C4   C3    111.36  3.000
 U5W  C7    C5   C4    121.75  3.000
 U5W  C7    C5   C17   124.88  3.000
 U5W  C4    C5   C17   113.36  3.000
 U5W  H7    C7   C8    117.15  3.000
 U5W  H7    C7   C5    116.39  3.000
 U5W  C8    C7   C5    126.43  3.000
 U5W  H8    C8   C9    117.73  3.000
 U5W  H8    C8   C7    116.15  3.000
 U5W  C9    C8   C7    126.11  3.000
 U5W  C14   C9   C10   110.05  3.000
 U5W  C14   C9   C8    123.65  3.000
 U5W  C10   C9   C8    126.29  3.000
 U5W  H102  C10  H101  106.24  3.000
 U5W  H102  C10  C11   108.30  3.000
 U5W  H101  C10  C11   109.00  3.000
 U5W  H102  C10  C9    107.64  3.000
 U5W  H101  C10  C9    112.43  3.000
 U5W  C11   C10  C9    112.92  3.000
 U5W  H112  C11  H111  105.88  3.000
 U5W  H112  C11  C12   109.49  3.000
 U5W  H111  C11  C12   109.72  3.000
 U5W  H112  C11  C10   108.63  3.000
 U5W  H111  C11  C10   108.98  3.000
 U5W  C12   C11  C10   113.83  3.000
 U5W  H122  C12  H121  106.56  3.000
 U5W  H122  C12  C13   111.15  3.000
 U5W  H121  C12  C13   109.24  3.000
 U5W  H122  C12  C11   109.55  3.000
 U5W  H121  C12  C11   109.67  3.000
 U5W  C13   C12  C11   110.59  3.000
 U5W  C28   C13  C14    99.68  3.000
 U5W  C14   C13  C21   111.12  3.000
 U5W  C28   C13  C21   109.17  3.000
 U5W  C14   C13  C12   107.95  3.000
 U5W  C28   C13  C12   117.87  3.000
 U5W  C21   C13  C12   110.52  3.000
 U5W  H183  C21  H182  107.12  3.000
 U5W  H183  C21  H181  107.16  3.000
 U5W  H182  C21  H181  107.41  3.000
 U5W  H183  C21  C13   112.22  3.000
 U5W  H182  C21  C13   111.02  3.000
 U5W  H181  C21  C13   111.65  3.000
 U5W  H14   C14  C15   105.23  3.000
 U5W  H14   C14  C13   104.79  3.000
 U5W  C15   C14  C13   103.86  3.000
 U5W  H14   C14  C9    106.18  3.000
 U5W  C15   C14  C9    124.16  3.000
 U5W  C13   C14  C9    111.03  3.000
 U5W  H152  C15  H151  106.60  3.000
 U5W  H152  C15  C16   111.23  3.000
 U5W  H151  C15  C16   113.32  3.000
 U5W  H152  C15  C14   113.11  3.000
 U5W  H151  C15  C14   112.58  3.000
 U5W  C16   C15  C14   100.12  3.000
 U5W  H161  C16  C28   124.63  3.000
 U5W  H161  C16  C15   122.90  3.000
 U5W  C28   C16  C15   112.47  3.000
 U5W  C27   C28  C16   127.10  3.000
 U5W  C16   C28  C13   109.41  3.000
 U5W  C27   C28  C13   123.47  3.000
 U5W  C25   C27  C24    59.89  3.000
 U5W  C24   C27  C6    116.99  3.000
 U5W  C25   C27  C6    116.60  3.000
 U5W  C24   C27  C28   116.69  3.000
 U5W  C25   C27  C28   118.51  3.000
 U5W  C6    C27  C28   116.32  3.000
 U5W  H222  C6   H221  105.67  3.000
 U5W  H222  C6   C26   109.33  3.000
 U5W  H221  C6   C26   109.94  3.000
 U5W  H222  C6   C27   108.86  3.000
 U5W  H221  C6   C27   109.87  3.000
 U5W  C26   C6   C27   112.90  3.000
 U5W  H192  C19  H191  116.54  3.000
 U5W  H192  C19  C17   121.14  3.000
 U5W  H191  C19  C17   122.32  3.000
 U5W  H32   O1   C1    108.48  3.000
 U5W  H232  C26  H231  106.29  3.000
 U5W  H232  C26  C18   109.89  3.000
 U5W  H231  C26  C18   110.74  3.000
 U5W  H232  C26  C6    109.11  3.000
 U5W  H231  C26  C6    108.41  3.000
 U5W  C18   C26  C6    112.21  3.000
 U5W  H242  C18  H241  106.03  3.000
 U5W  H242  C18  C20   108.53  3.000
 U5W  H241  C18  C20   108.25  3.000
 U5W  H242  C18  C26   109.23  3.000
 U5W  H241  C18  C26   108.64  3.000
 U5W  C20   C18  C26   115.74  3.000
 U5W  C23   C20  C22   109.55  3.000
 U5W  C23   C20  C18   111.17  3.000
 U5W  C22   C20  C18   109.08  3.000
 U5W  C18   C20  O2    110.75  3.000
 U5W  C23   C20  O2    110.28  3.000
 U5W  C22   C20  O2    105.86  3.000
 U5W  H263  C22  H262  107.85  3.000
 U5W  H263  C22  H261  108.18  3.000
 U5W  H262  C22  H261  107.80  3.000
 U5W  H263  C22  C20   111.20  3.000
 U5W  H262  C22  C20   110.43  3.000
 U5W  H261  C22  C20   111.24  3.000
 U5W  H272  C23  H271  107.94  3.000
 U5W  H272  C23  H273  107.39  3.000
 U5W  H271  C23  H273  107.67  3.000
 U5W  H272  C23  C20   111.04  3.000
 U5W  H271  C23  C20   110.72  3.000
 U5W  H273  C23  C20   111.90  3.000
 U5W  H212  C24  H211  114.27  3.000
 U5W  H212  C24  C25   118.63  3.000
 U5W  H211  C24  C25   117.70  3.000
 U5W  H212  C24  C27   117.95  3.000
 U5W  H211  C24  C27   117.93  3.000
 U5W  C25   C24  C27    59.88  3.000
 U5W  H46   C25  H45   113.84  3.000
 U5W  H46   C25  C24   118.06  3.000
 U5W  H45   C25  C24   117.97  3.000
 U5W  H46   C25  C27   119.27  3.000
 U5W  H45   C25  C27   117.40  3.000
 U5W  C24   C25  C27    60.23  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
 U5W  Var_01   C3    C4   C5   C17   -52.78  30.0  1
 U5W  Var_02   C4    C5   C17  C1     52.96  30.0  1
 U5W  Var_03   C12   C11  C10  C9     47.45  30.0  1
 U5W  Var_04   C13   C12  C11  C10   -50.29  30.0  1
 U5W  Var_05   C14   C9   C10  C11   -51.96  30.0  1
 U5W  Var_06   C25   C27  C28  C13  -153.13  30.0  3
 U5W  Var_07   C24   C27  C28  C13   -84.59  30.0  3
 U5W  Var_08   C15   C16  C28  C13     4.03  30.0  1
 U5W  Var_09   C28   C16  C15  C14    19.63  30.0  1
 U5W  Var_10   C27   C28  C16  C15  -177.48  30.0  1
 U5W  Var_11   C25   C27  C28  C16    28.57  30.0  3
 U5W  Var_12   C24   C27  C28  C16    97.11  30.0  3
 U5W  Var_13   C24   C25  C27  C28   106.01  30.0  1
 U5W  Var_14   C7    C5   C17  C1   -125.93  30.0  1
 U5W  Var_15   C7    C5   C4   C3    126.15  30.0  1
 U5W  Var_16   C19   C17  C5   C4   -123.76  30.0  1
 U5W  Var_17   C11   C10  C9   C8    127.00  30.0  1
 U5W  Var_18   C6    C27  C28  C13    60.03  30.0  3
 U5W  Var_19   C6    C27  C28  C16  -118.26  30.0  3
 U5W  Var_20   C24   C25  C27  C6   -107.24  30.0  1
 U5W  Var_21   H41   C4   C5   C17    66.12  30.0  1
 U5W  Var_22   H42   C4   C5   C17  -175.95  30.0  1
 U5W  Var_23   H111  C11  C10  C9    -75.38  30.0  1
 U5W  Var_24   H112  C11  C10  C9    169.71  30.0  1
 U5W  Var_25   H121  C12  C11  C10    70.24  30.0  1
 U5W  Var_26   H122  C12  C11  C10  -173.14  30.0  1
 U5W  Var_27   H101  C10  C11  C12   173.16  30.0  1
 U5W  Var_28   H102  C10  C11  C12   -71.65  30.0  1
 U5W  Var_29   H111  C11  C12  C13    72.13  30.0  1
 U5W  Var_30   H112  C11  C12  C13  -172.07  30.0  1
 U5W  Var_31   H161  C16  C28  C13  -175.35  30.0  1
 U5W  Var_32   H101  C10  C9   C14  -175.80  30.0  1
 U5W  Var_33   H102  C10  C9   C14    67.53  30.0  1
 U5W  Var_34   H161  C16  C15  C14  -160.97  30.0  1
 U5W  Var_35   H45   C25  C27  C28  -145.80  30.0  1
 U5W  Var_36   H46   C25  C27  C28    -1.48  30.0  1
 U5W  Var_37   H211  C24  C27  C28    -1.53  30.0  1
 U5W  Var_38   H212  C24  C27  C28   142.36  30.0  1
 U5W  Var_39   H151  C15  C16  C28   139.74  30.0  1
 U5W  Var_40   H152  C15  C16  C28  -100.17  30.0  1
 U5W  Var_41   H161  C16  C28  C27     3.14  30.0  1
 U5W  Var_42   H211  C24  C25  C27  -107.88  30.0  1
 U5W  Var_43   H212  C24  C25  C27   107.49  30.0  1
 U5W  Var_44   H45   C25  C24  C27  -107.25  30.0  1
 U5W  Var_45   H46   C25  C24  C27   109.47  30.0  1
 U5W  Var_46   C8    C7   C5   C17     2.62   0.0  2
 U5W  Var_47   C8    C7   C5   C4   -176.18   0.0  2
 U5W  Var_48   C10   C9   C8   C7      1.38   0.0  2
 U5W  Var_49   C14   C9   C8   C7   -179.80   0.0  2
 U5W  Var_50   C9    C8   C7   C5   -174.40  30.0  2
 U5W  Var_51   C19   C17  C5   C7     57.34  30.0  1
 U5W  Var_52   C26   C6   C27  C28    63.63  30.0  3
 U5W  Var_53   C25   C27  C6   C26   -83.85  30.0  3
 U5W  Var_54   C24   C27  C6   C26  -151.85  30.0  3
 U5W  Var_55   H7    C7   C5   C17  -179.33   0.0  2
 U5W  Var_56   H191  C19  C17  C1      0.60   0.0  2
 U5W  Var_57   H192  C19  C17  C1   -178.32   0.0  2
 U5W  Var_58   H7    C7   C5   C4      1.87   0.0  2
 U5W  Var_59   H191  C19  C17  C5    177.01   0.0  2
 U5W  Var_60   H192  C19  C17  C5     -1.91   0.0  2
 U5W  Var_61   H8    C8   C9   C10  -179.43   0.0  2
 U5W  Var_62   H8    C8   C9   C14    -0.60   0.0  2
 U5W  Var_63   H41   C4   C5   C7   -114.95  30.0  1
 U5W  Var_64   H42   C4   C5   C7      2.98  30.0  1
 U5W  Var_65   H101  C10  C9   C8      3.16  30.0  1
 U5W  Var_66   H102  C10  C9   C8   -113.51  30.0  1
 U5W  Var_67   H221  C6   C27  C28   -59.49  30.0  3
 U5W  Var_68   H222  C6   C27  C28  -174.77  30.0  3
 U5W  Var_69   H45   C25  C27  C6      0.94  30.0  1
 U5W  Var_70   H46   C25  C27  C6    145.26  30.0  1
 U5W  Var_71   H211  C24  C27  C6   -145.91  30.0  1
 U5W  Var_72   H212  C24  C27  C6     -2.03  30.0  1
 U5W  Var_73   H221  C6   C27  C24    85.03  30.0  3
 U5W  Var_74   H222  C6   C27  C24   -30.25  30.0  3
 U5W  Var_75   H221  C6   C27  C25   153.03  30.0  3
 U5W  Var_76   H222  C6   C27  C25    37.75  30.0  3
 U5W  Var_77   C18   C26  C6   C27  -174.97  30.0  1
 U5W  Var_78   H8    C8   C7   C5      6.40  30.0  2
 U5W  Var_79   H7    C7   C8   C9      7.57  30.0  2
 U5W  Var_80   H231  C26  C6   C27    62.41  30.0  1
 U5W  Var_81   H232  C26  C6   C27   -52.94  30.0  1
 U5W  Var_82   C26   C18  C20  O2     61.93  30.0  3
 U5W  Var_83   C20   C18  C26  C6   -178.90  30.0  2
 U5W  Var_84   C22   C20  C18  C26   178.05  30.0  1
 U5W  Var_85   C23   C20  C18  C26   -61.04  30.0  1
 U5W  Var_86   H261  C22  C20  O2     60.43  30.0  3
 U5W  Var_87   H262  C22  C20  O2   -179.92  30.0  3
 U5W  Var_88   H263  C22  C20  O2    -60.22  30.0  3
 U5W  Var_89   H273  C23  C20  O2    -58.43  30.0  3
 U5W  Var_90   H271  C23  C20  O2     61.69  30.0  3
 U5W  Var_91   H272  C23  C20  O2   -178.42  30.0  3
 U5W  Var_92   H241  C18  C20  O2   -175.90  30.0  3
 U5W  Var_93   H242  C18  C20  O2    -61.24  30.0  3
 U5W  Var_94   H241  C18  C26  C6     59.13  30.0  2
 U5W  Var_95   H242  C18  C26  C6    -56.10  30.0  2
 U5W  Var_96   H261  C22  C20  C18   -58.77  30.0  3
 U5W  Var_97   H262  C22  C20  C18    60.88  30.0  3
 U5W  Var_98   H263  C22  C20  C18  -179.43  30.0  3
 U5W  Var_99   H273  C23  C20  C18    64.80  30.0  3
 U5W  Var_100  H271  C23  C20  C18  -175.07  30.0  3
 U5W  Var_101  H272  C23  C20  C18   -55.18  30.0  3
 U5W  Var_102  H221  C6   C26  C18   -51.89  30.0  3
 U5W  Var_103  H222  C6   C26  C18    63.69  30.0  3
 U5W  Var_104  H231  C26  C18  C20   -57.61  30.0  3
 U5W  Var_105  H232  C26  C18  C20    59.51  30.0  3
 U5W  Var_106  H273  C23  C20  C22  -174.56  30.0  3
 U5W  Var_107  H271  C23  C20  C22   -54.44  30.0  3
 U5W  Var_108  H272  C23  C20  C22    65.45  30.0  3
 U5W  Var_109  H241  C18  C20  C22   -59.77  30.0  3
 U5W  Var_110  H242  C18  C20  C22    54.88  30.0  3
 U5W  Var_111  H261  C22  C20  C23   179.33  30.0  3
 U5W  Var_112  H262  C22  C20  C23   -61.02  30.0  3
 U5W  Var_113  H263  C22  C20  C23    58.68  30.0  3
 U5W  Var_114  H241  C18  C20  C23    61.13  30.0  3
 U5W  Var_115  H242  C18  C20  C23   175.79  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
 U5W  chir_01  C1   C2   O1   C17  positiv
 U5W  chir_02  C3   O    C2   C4   negativ
 U5W  chir_03  C13  C12  C28  C14  positiv
 U5W  chir_04  C14  C13  C9   C15  positiv
 U5W  chir_05  C27  C28  C25  C24  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
 U5W  plan-1  C17   0.020
 U5W  plan-1  C1    0.020
 U5W  plan-1  C5    0.020
 U5W  plan-1  C19   0.020
 U5W  plan-1  H191  0.020
 U5W  plan-1  H192  0.020
 U5W  plan-2  C17   0.020
 U5W  plan-2  C4    0.020
 U5W  plan-2  C5    0.020
 U5W  plan-2  C7    0.020
 U5W  plan-2  C8    0.020
 U5W  plan-2  H7    0.020
 U5W  plan-3  C7    0.020
 U5W  plan-3  C8    0.020
 U5W  plan-3  C9    0.020
 U5W  plan-3  C10   0.020
 U5W  plan-3  C14   0.020
 U5W  plan-3  H8    0.020

