# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 13:54:55 2020
#   Inital geometry file: a 247 line input string
#   Ligand name: (3S,3'S,6R,9R,9'R,13S,13'R)-4,5-didehydro-5,6,7,8,9,9',10,10',11,11',12,12',13,13',14,14',15,15'-octadecahydro-beta,beta-carotene-3,3'-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CCCC[C@@H](C)CCC[C@@H](C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)CCC[C@@H](C)CC[C@H]2C(=C[C@@H](O)CC2(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
 LUX  LUX  (3S,3'S,6R,9R,9'R,13S,13'R)-4,5-didehydro-5,6,7,8,9,9',10,10',11,11',12,12',13,13',14,14',15,15'-octadecahydro-beta,beta-carotene-3,3'-diol  ligand  114  42  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LUX
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
 LUX  C1    C  CT    0  -0.145  -5.0823  12.4406   -3.1207
 LUX  C2    C  CH2   0  -0.469  -5.5760  13.7793   -2.5555
 LUX  C3    C  CH1   0   0.039  -4.5439  14.5749   -1.7782
 LUX  C4    C  CH2   0  -0.486  -3.3360  14.8182   -2.6576
 LUX  C5    C  C     0  -0.001  -2.8745  13.6188   -3.4445
 LUX  C6    C  C     0   0.127  -3.6731  12.5676   -3.6973
 LUX  C7    C  C1    0  -0.311  -3.2558  11.4245   -4.5306
 LUX  C8    C  C1    0  -0.152  -2.7466  11.4975   -5.7593
 LUX  C9    C  CH1   0  -0.295  -2.3918  10.3234   -6.6209
 LUX  C10   C  CH2   0  -0.412  -0.9036  10.3465   -6.9876
 LUX  C11   C  CH2   0  -0.434   0.0226  10.1264   -5.7982
 LUX  C12   C  CH2   0  -0.435   1.4941  10.2958   -6.1572
 LUX  C13   C  CH1   0  -0.224   2.4636  10.2600   -4.9693
 LUX  C14   C  CH2   0  -0.407   2.3288   8.9978   -4.1151
 LUX  C15   C  CH2   0  -0.422   2.4641   7.6912   -4.8844
 LUX  C16   C  CH3   0  -0.639  -6.0683  12.0301   -4.2232
 LUX  C17   C  CH3   0  -0.648  -5.0946  11.3465   -2.0395
 LUX  C18   C  CH3   0  -0.739  -1.4598  13.7478   -3.9336
 LUX  C19   C  CH3   0  -0.660  -3.2652  10.3222   -7.8749
 LUX  C20   C  CH3   0  -0.660   2.3174  11.5035   -4.0957
 LUX  O3    O  OH1   0  -0.670  -4.0997  13.9246   -0.6013
 LUX  C21   C  CT    0  -0.089  -2.0897   6.7753  -10.6471
 LUX  C22   C  CH2   0  -0.456  -1.7455   5.6623  -11.6445
 LUX  C23   C  CH1   0   0.032  -0.2635   5.5981  -11.9961
 LUX  C24   C  C1    0  -0.332   0.6190   5.9178  -10.8285
 LUX  C25   C  C     0   0.148   0.1937   6.4122   -9.6651
 LUX  C26   C  CH1   0  -0.273  -1.2799   6.5456   -9.3464
 LUX  C28   C  CH2   0  -0.423  -1.0052   4.9950   -7.2728
 LUX  C29   C  CH1   0  -0.211  -1.5748   3.7994   -6.4997
 LUX  C30   C  CH2   0  -0.423  -0.5838   3.3057   -5.4389
 LUX  C32   C  CH2   0  -0.415   0.7857   3.8580   -3.3463
 LUX  C33   C  CH1   0  -0.230   2.1732   3.8754   -3.9997
 LUX  C34   C  CH2   0  -0.435   2.4435   5.1602   -4.7899
 LUX  C35   C  CH2   0  -0.422   2.3518   6.4588   -3.9950
 LUX  C37   C  CH3   0  -0.665  -3.5974   6.7587  -10.3918
 LUX  C38   C  CH3   0  -0.750   1.1666   6.9700   -8.6696
 LUX  C39   C  CH3   0  -0.671  -2.9494   4.0862   -5.9010
 LUX  C40   C  CH3   0  -0.657   3.2538   3.6036   -2.9573
 LUX  O23   O  OH1   0  -0.674   0.0821   4.3697  -12.6168
 LUX  H2C1  H  HCH2  0   0.233  -6.4681  13.6068   -1.9429
 LUX  H2C2  H  HCH2  0   0.231  -5.9036  14.4135   -3.3862
 LUX  H3    H  HCH1  0   0.209  -4.9869  15.5470   -1.5179
 LUX  H4C1  H  HCH2  0   0.236  -2.5119  15.2013   -2.0475
 LUX  H4C2  H  HCH2  0   0.242  -3.5652  15.6277   -3.3606
 LUX  H7    H  H     0   0.232  -3.4509  10.4310   -4.1287
 LUX  H8    H  H     0   0.231  -2.5873  12.4744   -6.2134
 LUX  H9    H  HCH1  0   0.222  -2.5964   9.4039   -6.0598
 LUX  H101  H  HCH2  0   0.210  -0.6689  11.3053   -7.4641
 LUX  H102  H  HCH2  0   0.218  -0.7103   9.5778   -7.7448
 LUX  H111  H  HCH2  0   0.229  -0.2467  10.8206   -4.9976
 LUX  H112  H  HCH2  0   0.210  -0.1547   9.1234   -5.3962
 LUX  H121  H  HCH2  0   0.224   1.7747   9.5297   -6.8873
 LUX  H122  H  HCH2  0   0.216   1.6240  11.2527   -6.6749
 LUX  H13   H  HCH1  0   0.212   3.4771  10.2676   -5.3895
 LUX  H141  H  HCH2  0   0.216   3.0877   9.0285   -3.3251
 LUX  H142  H  HCH2  0   0.205   1.3626   9.0094   -3.5960
 LUX  H151  H  HCH2  0   0.206   3.4187   7.6761   -5.4230
 LUX  H152  H  HCH2  0   0.213   1.6849   7.6353   -5.6523
 LUX  H161  H  HCH3  0   0.223  -6.0612  12.7447   -5.0489
 LUX  H162  H  HCH3  0   0.229  -5.8364  11.0475   -4.6361
 LUX  H163  H  HCH3  0   0.223  -7.0844  11.9901   -3.8232
 LUX  H171  H  HCH3  0   0.232  -4.3390  11.5222   -1.2772
 LUX  H172  H  HCH3  0   0.221  -6.0705  11.3103   -1.5490
 LUX  H173  H  HCH3  0   0.222  -4.9165  10.3591   -2.4679
 LUX  H181  H  HCH3  0   0.235  -1.3878  14.4520   -4.7673
 LUX  H182  H  HCH3  0   0.250  -1.0363  12.8044   -4.2689
 LUX  H18   H  HCH3  0   0.231  -0.8213  14.1420   -3.1394
 LUX  H191  H  HCH3  0   0.232  -4.3247  10.2926   -7.6176
 LUX  H192  H  HCH3  0   0.226  -3.0523   9.4555   -8.5043
 LUX  H193  H  HCH3  0   0.218  -3.0943  11.2153   -8.4803
 LUX  H201  H  HCH3  0   0.212   1.3423  11.5355   -3.6043
 LUX  H202  H  HCH3  0   0.225   3.0759  11.5262   -3.3109
 LUX  H203  H  HCH3  0   0.222   2.4181  12.4186   -4.6827
 LUX  HA    H  HOH1  0   0.446  -4.8741  13.6693   -0.0903
 LUX  H221  H  HCH2  0   0.234  -2.3330   5.7893  -12.5592
 LUX  H222  H  HCH2  0   0.224  -2.0503   4.6984  -11.2236
 LUX  H23   H  HCH1  0   0.227  -0.0528   6.3524  -12.7639
 LUX  H241  H  H     0   0.228   1.6885   5.8442  -11.0124
 LUX  H26   H  HCH1  0   0.224  -1.3988   7.4399   -8.7167
 LUX  H281  H  HCH2  0   0.222   0.0223   4.7486   -7.5543
 LUX  H282  H  HCH2  0   0.201  -0.9464   5.8698   -6.6150
 LUX  H29   H  HCH1  0   0.212  -1.6922   2.9813   -7.2217
 LUX  H301  H  HCH2  0   0.216  -0.9224   2.3369   -5.0552
 LUX  H302  H  HCH2  0   0.219   0.3738   3.1113   -5.9331
 LUX  H321  H  HCH2  0   0.216   0.6038   2.8562   -2.9412
 LUX  H322  H  HCH2  0   0.213   0.7902   4.5293   -2.4810
 LUX  H33   H  HCH1  0   0.215   2.2165   3.0526   -4.7224
 LUX  H341  H  HCH2  0   0.217   1.7389   5.2098   -5.6284
 LUX  H342  H  HCH2  0   0.217   3.4363   5.0922   -5.2482
 LUX  H351  H  HCH2  0   0.215   3.1305   6.4897   -3.2263
 LUX  H352  H  HCH2  0   0.211   1.3983   6.5027   -3.4578
 LUX  H361  H  HCH3  0   0.233  -0.6614   8.2628  -11.4077
 LUX  H362  H  HCH3  0   0.226  -2.2463   8.3132  -12.1791
 LUX  H363  H  HCH3  0   0.223  -2.0346   8.9466  -10.5520
 LUX  H371  H  HCH3  0   0.231  -4.1344   7.0660  -11.2915
 LUX  H372  H  HCH3  0   0.230  -3.9635   5.7679  -10.1207
 LUX  H373  H  HCH3  0   0.225  -3.8782   7.4487   -9.5919
 LUX  H381  H  HCH3  0   0.242   1.1285   8.0633   -8.7017
 LUX  H382  H  HCH3  0   0.243   2.1923   6.6671   -8.8800
 LUX  H383  H  HCH3  0   0.240   0.9303   6.6929   -7.6440
 LUX  H391  H  HCH3  0   0.224  -3.3073   3.2356   -5.3172
 LUX  H392  H  HCH3  0   0.228  -3.6958   4.2822   -6.6718
 LUX  H393  H  HCH3  0   0.217  -2.9264   4.9555   -5.2407
 LUX  H401  H  HCH3  0   0.223   3.0867   2.6462   -2.4599
 LUX  H402  H  HCH3  0   0.215   3.2751   4.3722   -2.1818
 LUX  H403  H  HCH3  0   0.221   4.2447   3.5688   -3.4145
 LUX  HB    H  HOH1  0   0.436  -0.0645   3.6662  -11.9751
 LUX  C31   C  CH2   0  -0.453  -0.3736   4.2520   -4.2591
 LUX  C27   C  CH2   0  -0.406  -1.8039   5.3513   -8.5213
 LUX  C36   C  CH3   0  -0.649  -1.7309   8.1464  -11.2307
 LUX  H27   H  HCH2  0   0.231  -2.8294   5.5737   -8.2216
 LUX  H271  H  HCH2  0   0.211  -1.8549   4.4624   -9.1582
 LUX  H311  H  HCH2  0   0.216  -0.2137   5.2728   -4.6191
 LUX  H312  H  HCH2  0   0.226  -1.2877   4.2915   -3.6600

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
 LUX  C1   C2    single  1.535  0.020  1.535
 LUX  C1   C6    single  1.528  0.020  1.528
 LUX  C1   C16   single  1.535  0.020  1.535
 LUX  C1   C17   single  1.538  0.020  1.538
 LUX  C2   C3    single  1.517  0.020  1.517
 LUX  C2   H2C1  single  0.970  0.020  1.090
 LUX  C2   H2C2  single  0.970  0.020  1.090
 LUX  C3   C4    single  1.514  0.020  1.514
 LUX  C3   O3    single  1.416  0.020  1.416
 LUX  C3   H3    single  0.970  0.020  1.090
 LUX  C4   C5    single  1.507  0.020  1.507
 LUX  C4   H4C1  single  0.970  0.020  1.090
 LUX  C4   H4C2  single  0.970  0.020  1.090
 LUX  C5   C6    double  1.344  0.020  1.344
 LUX  C5   C18   single  1.502  0.020  1.502
 LUX  C6   C7    single  1.475  0.020  1.475
 LUX  C7   C8    double  1.332  0.020  1.332
 LUX  C7   H7    single  0.930  0.020  1.080
 LUX  C8   C9    single  1.499  0.020  1.499
 LUX  C8   H8    single  0.930  0.020  1.080
 LUX  C9   C10   single  1.533  0.020  1.533
 LUX  C9   C19   single  1.528  0.020  1.528
 LUX  C9   H9    single  0.970  0.020  1.090
 LUX  C10  C11   single  1.523  0.020  1.523
 LUX  C10  H101  single  0.970  0.020  1.090
 LUX  C10  H102  single  0.970  0.020  1.090
 LUX  C11  C12   single  1.524  0.020  1.524
 LUX  C11  H111  single  0.970  0.020  1.090
 LUX  C11  H112  single  0.970  0.020  1.090
 LUX  C12  C13   single  1.534  0.020  1.534
 LUX  C12  H121  single  0.970  0.020  1.090
 LUX  C12  H122  single  0.970  0.020  1.090
 LUX  C13  C14   single  1.530  0.020  1.530
 LUX  C13  C20   single  1.527  0.020  1.527
 LUX  C13  H13   single  0.970  0.020  1.090
 LUX  C14  C15   single  1.522  0.020  1.522
 LUX  C14  H141  single  0.970  0.020  1.090
 LUX  C14  H142  single  0.970  0.020  1.090
 LUX  C15  C35   single  1.524  0.020  1.524
 LUX  C15  H151  single  0.970  0.020  1.090
 LUX  C15  H152  single  0.970  0.020  1.090
 LUX  C16  H161  single  0.970  0.020  1.090
 LUX  C16  H162  single  0.970  0.020  1.090
 LUX  C16  H163  single  0.970  0.020  1.090
 LUX  C17  H171  single  0.970  0.020  1.090
 LUX  C17  H172  single  0.970  0.020  1.090
 LUX  C17  H173  single  0.970  0.020  1.090
 LUX  C18  H181  single  0.970  0.020  1.090
 LUX  C18  H182  single  0.970  0.020  1.090
 LUX  C18  H18   single  0.970  0.020  1.090
 LUX  C19  H191  single  0.970  0.020  1.090
 LUX  C19  H192  single  0.970  0.020  1.090
 LUX  C19  H193  single  0.970  0.020  1.090
 LUX  C20  H201  single  0.970  0.020  1.090
 LUX  C20  H202  single  0.970  0.020  1.090
 LUX  C20  H203  single  0.970  0.020  1.090
 LUX  O3   HA    single  0.850  0.020  0.980
 LUX  C21  C22   single  1.534  0.020  1.534
 LUX  C21  C26   single  1.549  0.020  1.549
 LUX  C21  C36   single  1.533  0.020  1.533
 LUX  C21  C37   single  1.529  0.020  1.529
 LUX  C22  C23   single  1.524  0.020  1.524
 LUX  C22  H221  single  0.970  0.020  1.090
 LUX  C22  H222  single  0.970  0.020  1.090
 LUX  C23  C24   single  1.498  0.020  1.498
 LUX  C23  O23   single  1.419  0.020  1.419
 LUX  C23  H23   single  0.970  0.020  1.090
 LUX  C24  C25   double  1.334  0.020  1.334
 LUX  C24  H241  single  0.930  0.020  1.080
 LUX  C25  C26   single  1.514  0.020  1.514
 LUX  C25  C38   single  1.500  0.020  1.500
 LUX  C26  C27   single  1.543  0.020  1.543
 LUX  C26  H26   single  0.970  0.020  1.090
 LUX  C27  C28   single  1.524  0.020  1.524
 LUX  C27  H27   single  0.970  0.020  1.090
 LUX  C27  H271  single  0.970  0.020  1.090
 LUX  C28  C29   single  1.533  0.020  1.533
 LUX  C28  H281  single  0.970  0.020  1.090
 LUX  C28  H282  single  0.970  0.020  1.090
 LUX  C29  C30   single  1.533  0.020  1.533
 LUX  C29  C39   single  1.527  0.020  1.527
 LUX  C29  H29   single  0.970  0.020  1.090
 LUX  C30  C31   single  1.527  0.020  1.527
 LUX  C30  H301  single  0.970  0.020  1.090
 LUX  C30  H302  single  0.970  0.020  1.090
 LUX  C31  C32   single  1.527  0.020  1.527
 LUX  C31  H311  single  0.970  0.020  1.090
 LUX  C31  H312  single  0.970  0.020  1.090
 LUX  C32  C33   single  1.534  0.020  1.534
 LUX  C32  H321  single  0.970  0.020  1.090
 LUX  C32  H322  single  0.970  0.020  1.090
 LUX  C33  C34   single  1.532  0.020  1.532
 LUX  C33  C40   single  1.526  0.020  1.526
 LUX  C33  H33   single  0.970  0.020  1.090
 LUX  C34  C35   single  1.525  0.020  1.525
 LUX  C34  H341  single  0.970  0.020  1.090
 LUX  C34  H342  single  0.970  0.020  1.090
 LUX  C35  H351  single  0.970  0.020  1.090
 LUX  C35  H352  single  0.970  0.020  1.090
 LUX  C36  H361  single  0.970  0.020  1.090
 LUX  C36  H362  single  0.970  0.020  1.090
 LUX  C36  H363  single  0.970  0.020  1.090
 LUX  C37  H371  single  0.970  0.020  1.090
 LUX  C37  H372  single  0.970  0.020  1.090
 LUX  C37  H373  single  0.970  0.020  1.090
 LUX  C38  H381  single  0.970  0.020  1.090
 LUX  C38  H382  single  0.970  0.020  1.090
 LUX  C38  H383  single  0.970  0.020  1.090
 LUX  C39  H391  single  0.970  0.020  1.090
 LUX  C39  H392  single  0.970  0.020  1.090
 LUX  C39  H393  single  0.970  0.020  1.090
 LUX  C40  H401  single  0.970  0.020  1.090
 LUX  C40  H402  single  0.970  0.020  1.090
 LUX  C40  H403  single  0.970  0.020  1.090
 LUX  O23  HB    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
 LUX  C17   C1   C16   108.03  3.000
 LUX  C17   C1   C6    109.37  3.000
 LUX  C16   C1   C6    110.10  3.000
 LUX  C17   C1   C2    111.04  3.000
 LUX  C16   C1   C2    106.93  3.000
 LUX  C6    C1   C2    111.29  3.000
 LUX  H2C2  C2   H2C1  105.76  3.000
 LUX  H2C2  C2   C3    106.76  3.000
 LUX  H2C1  C2   C3    110.48  3.000
 LUX  H2C2  C2   C1    108.78  3.000
 LUX  H2C1  C2   C1    109.30  3.000
 LUX  C3    C2   C1    115.29  3.000
 LUX  H3    C3   O3    109.61  3.000
 LUX  H3    C3   C4    108.48  3.000
 LUX  O3    C3   C4    107.84  3.000
 LUX  H3    C3   C2    108.11  3.000
 LUX  O3    C3   C2    113.47  3.000
 LUX  C4    C3   C2    109.23  3.000
 LUX  H4C2  C4   H4C1  104.85  3.000
 LUX  H4C2  C4   C5    108.47  3.000
 LUX  H4C1  C4   C5    109.82  3.000
 LUX  H4C2  C4   C3    108.93  3.000
 LUX  H4C1  C4   C3    109.46  3.000
 LUX  C5    C4   C3    114.82  3.000
 LUX  C18   C5   C6    124.43  3.000
 LUX  C18   C5   C4    112.96  3.000
 LUX  C6    C5   C4    122.60  3.000
 LUX  C7    C6   C5    122.98  3.000
 LUX  C7    C6   C1    114.19  3.000
 LUX  C5    C6   C1    122.82  3.000
 LUX  H7    C7   C8    117.30  3.000
 LUX  H7    C7   C6    116.60  3.000
 LUX  C8    C7   C6    125.94  3.000
 LUX  H8    C8   C9    115.36  3.000
 LUX  H8    C8   C7    119.32  3.000
 LUX  C9    C8   C7    125.30  3.000
 LUX  H9    C9   C19   108.21  3.000
 LUX  H9    C9   C10   108.43  3.000
 LUX  C19   C9   C10   111.01  3.000
 LUX  H9    C9   C8    108.58  3.000
 LUX  C19   C9   C8    109.70  3.000
 LUX  C10   C9   C8    110.83  3.000
 LUX  H102  C10  H101  105.99  3.000
 LUX  H102  C10  C11   109.32  3.000
 LUX  H101  C10  C11   109.61  3.000
 LUX  H102  C10  C9    109.02  3.000
 LUX  H101  C10  C9    108.96  3.000
 LUX  C11   C10  C9    113.66  3.000
 LUX  H112  C11  H111  105.84  3.000
 LUX  H112  C11  C12   110.16  3.000
 LUX  H111  C11  C12   109.86  3.000
 LUX  H112  C11  C10   108.69  3.000
 LUX  H111  C11  C10   109.28  3.000
 LUX  C12   C11  C10   112.77  3.000
 LUX  H122  C12  H121  105.41  3.000
 LUX  H122  C12  C13   108.14  3.000
 LUX  H121  C12  C13   109.76  3.000
 LUX  H122  C12  C11   108.83  3.000
 LUX  H121  C12  C11   109.07  3.000
 LUX  C13   C12  C11   115.17  3.000
 LUX  H13   C13  C20   107.58  3.000
 LUX  H13   C13  C14   107.51  3.000
 LUX  C20   C13  C14   110.12  3.000
 LUX  H13   C13  C12   106.69  3.000
 LUX  C20   C13  C12   111.33  3.000
 LUX  C14   C13  C12   113.33  3.000
 LUX  H142  C14  H141  105.57  3.000
 LUX  H142  C14  C15   109.06  3.000
 LUX  H141  C14  C15   109.08  3.000
 LUX  H142  C14  C13   109.46  3.000
 LUX  H141  C14  C13   108.56  3.000
 LUX  C15   C14  C13   114.71  3.000
 LUX  H152  C15  H151  105.92  3.000
 LUX  H152  C15  C35   108.39  3.000
 LUX  H151  C15  C35   109.86  3.000
 LUX  H152  C15  C14   109.57  3.000
 LUX  H151  C15  C14   109.73  3.000
 LUX  C35   C15  C14   113.12  3.000
 LUX  H163  C16  H162  107.65  3.000
 LUX  H163  C16  H161  107.87  3.000
 LUX  H162  C16  H161  107.57  3.000
 LUX  H163  C16  C1    110.13  3.000
 LUX  H162  C16  C1    112.10  3.000
 LUX  H161  C16  C1    111.34  3.000
 LUX  H173  C17  H172  106.98  3.000
 LUX  H173  C17  H171  107.94  3.000
 LUX  H172  C17  H171  108.13  3.000
 LUX  H173  C17  C1    111.49  3.000
 LUX  H172  C17  C1    110.26  3.000
 LUX  H171  C17  C1    111.85  3.000
 LUX  H18   C18  H182  108.04  3.000
 LUX  H18   C18  H181  106.46  3.000
 LUX  H182  C18  H181  107.33  3.000
 LUX  H18   C18  C5    110.16  3.000
 LUX  H182  C18  C5    113.12  3.000
 LUX  H181  C18  C5    111.43  3.000
 LUX  H193  C19  H192  107.39  3.000
 LUX  H193  C19  H191  107.75  3.000
 LUX  H192  C19  H191  107.69  3.000
 LUX  H193  C19  C9    111.39  3.000
 LUX  H192  C19  C9    111.23  3.000
 LUX  H191  C19  C9    111.20  3.000
 LUX  H203  C20  H202  107.76  3.000
 LUX  H203  C20  H201  107.43  3.000
 LUX  H202  C20  H201  107.23  3.000
 LUX  H203  C20  C13   111.48  3.000
 LUX  H202  C20  C13   111.21  3.000
 LUX  H201  C20  C13   111.51  3.000
 LUX  HA    O3   C3    108.10  3.000
 LUX  C37   C21  C36   107.70  3.000
 LUX  C37   C21  C26   111.94  3.000
 LUX  C36   C21  C26   109.26  3.000
 LUX  C37   C21  C22   108.78  3.000
 LUX  C36   C21  C22   110.43  3.000
 LUX  C26   C21  C22   108.73  3.000
 LUX  H222  C22  H221  105.90  3.000
 LUX  H222  C22  C23   108.79  3.000
 LUX  H221  C22  C23   109.50  3.000
 LUX  H222  C22  C21   109.05  3.000
 LUX  H221  C22  C21   109.81  3.000
 LUX  C23   C22  C21   113.50  3.000
 LUX  H23   C23  O23   104.03  3.000
 LUX  H23   C23  C24   106.60  3.000
 LUX  O23   C23  C24   112.46  3.000
 LUX  H23   C23  C22   108.62  3.000
 LUX  O23   C23  C22   111.97  3.000
 LUX  C24   C23  C22   112.58  3.000
 LUX  H241  C24  C25   119.08  3.000
 LUX  H241  C24  C23   115.66  3.000
 LUX  C25   C24  C23   124.83  3.000
 LUX  C38   C25  C26   117.33  3.000
 LUX  C38   C25  C24   120.67  3.000
 LUX  C26   C25  C24   121.79  3.000
 LUX  H26   C26  C27   106.64  3.000
 LUX  H26   C26  C25   107.30  3.000
 LUX  C27   C26  C25   112.02  3.000
 LUX  H26   C26  C21   107.67  3.000
 LUX  C27   C26  C21   112.71  3.000
 LUX  C25   C26  C21   110.20  3.000
 LUX  H282  C28  H281  106.49  3.000
 LUX  H282  C28  C29   109.85  3.000
 LUX  H281  C28  C29   107.64  3.000
 LUX  H282  C28  C27   109.45  3.000
 LUX  H281  C28  C27   109.52  3.000
 LUX  C29   C28  C27   113.62  3.000
 LUX  H29   C29  C39   107.56  3.000
 LUX  H29   C29  C30   106.51  3.000
 LUX  C39   C29  C30   111.79  3.000
 LUX  H29   C29  C28   106.81  3.000
 LUX  C39   C29  C28   112.69  3.000
 LUX  C30   C29  C28   111.09  3.000
 LUX  H302  C30  H301  105.74  3.000
 LUX  H302  C30  C31   109.78  3.000
 LUX  H301  C30  C31   108.66  3.000
 LUX  H302  C30  C29   108.07  3.000
 LUX  H301  C30  C29   109.10  3.000
 LUX  C31   C30  C29   115.09  3.000
 LUX  H322  C32  H321  105.61  3.000
 LUX  H322  C32  C33   109.02  3.000
 LUX  H321  C32  C33   108.55  3.000
 LUX  H322  C32  C31   108.50  3.000
 LUX  H321  C32  C31   109.31  3.000
 LUX  C33   C32  C31   115.41  3.000
 LUX  H33   C33  C40   106.79  3.000
 LUX  H33   C33  C34   106.41  3.000
 LUX  C40   C33  C34   112.13  3.000
 LUX  H33   C33  C32   107.95  3.000
 LUX  C40   C33  C32   110.34  3.000
 LUX  C34   C33  C32   112.88  3.000
 LUX  H342  C34  H341  105.38  3.000
 LUX  H342  C34  C35   108.98  3.000
 LUX  H341  C34  C35   108.74  3.000
 LUX  H342  C34  C33   108.88  3.000
 LUX  H341  C34  C33   108.60  3.000
 LUX  C35   C34  C33   115.75  3.000
 LUX  H352  C35  H351  105.88  3.000
 LUX  H352  C35  C34   110.00  3.000
 LUX  H351  C35  C34   110.32  3.000
 LUX  H352  C35  C15   108.54  3.000
 LUX  H351  C35  C15   109.55  3.000
 LUX  C34   C35  C15   112.33  3.000
 LUX  H373  C37  H372  107.78  3.000
 LUX  H373  C37  H371  107.40  3.000
 LUX  H372  C37  H371  107.18  3.000
 LUX  H373  C37  C21   111.63  3.000
 LUX  H372  C37  C21   112.48  3.000
 LUX  H371  C37  C21   110.14  3.000
 LUX  H383  C38  H382  108.39  3.000
 LUX  H383  C38  H381  105.93  3.000
 LUX  H382  C38  H381  107.74  3.000
 LUX  H383  C38  C25   112.96  3.000
 LUX  H382  C38  C25   112.27  3.000
 LUX  H381  C38  C25   109.24  3.000
 LUX  H393  C39  H392  107.38  3.000
 LUX  H393  C39  H391  107.69  3.000
 LUX  H392  C39  H391  107.07  3.000
 LUX  H393  C39  C29   111.58  3.000
 LUX  H392  C39  C29   111.89  3.000
 LUX  H391  C39  C29   111.00  3.000
 LUX  H403  C40  H402  107.59  3.000
 LUX  H403  C40  H401  107.56  3.000
 LUX  H402  C40  H401  107.26  3.000
 LUX  H403  C40  C33   111.24  3.000
 LUX  H402  C40  C33   111.94  3.000
 LUX  H401  C40  C33   111.04  3.000
 LUX  HB    O23  C23   107.68  3.000
 LUX  H312  C31  H311  105.59  3.000
 LUX  H312  C31  C32   108.44  3.000
 LUX  H311  C31  C32   109.05  3.000
 LUX  H312  C31  C30   109.31  3.000
 LUX  H311  C31  C30   110.12  3.000
 LUX  C32   C31  C30   113.98  3.000
 LUX  H271  C27  H27   106.34  3.000
 LUX  H271  C27  C28   108.13  3.000
 LUX  H27   C27  C28   108.37  3.000
 LUX  H271  C27  C26   109.46  3.000
 LUX  H27   C27  C26   107.95  3.000
 LUX  C28   C27  C26   116.16  3.000
 LUX  H363  C36  H362  107.24  3.000
 LUX  H363  C36  H361  107.18  3.000
 LUX  H362  C36  H361  107.80  3.000
 LUX  H363  C36  C21   110.71  3.000
 LUX  H362  C36  C21   110.90  3.000
 LUX  H361  C36  C21   112.77  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
 LUX  Var_01  C4    C5   C6   C1     -4.92  30.0  1
 LUX  Var_02  C5    C6   C1   C2     14.75  30.0  1
 LUX  Var_03  C6    C1   C2   C3    -41.31  30.0  1
 LUX  Var_04  C6    C5   C4   C3     20.40  30.0  1
 LUX  Var_05  C26   C21  C22  C23   -58.89  30.0  1
 LUX  Var_06  C26   C25  C24  C23     7.67  30.0  1
 LUX  Var_07  C8    C7   C6   C1    129.00  30.0  2
 LUX  Var_08  H161  C16  C1   C2     63.60  30.0  3
 LUX  Var_09  H171  C17  C1   C2    -69.09  30.0  3
 LUX  Var_10  H181  C18  C5   C4    -73.97  30.0  3
 LUX  Var_11  H361  C36  C21  C22   -63.67  30.0  3
 LUX  Var_12  H371  C37  C21  C22   -68.06  30.0  3
 LUX  Var_13  H381  C38  C25  C24   103.36  30.0  3
 LUX  Var_14  C9    C8   C7   C6   -176.71   0.0  2
 LUX  Var_15  C29   C28  C27  C26  -179.88  30.0  3
 LUX  Var_16  C12   C11  C10  C9   -174.07  30.0  3
 LUX  Var_17  C13   C12  C11  C10   172.70  30.0  3
 LUX  Var_18  C35   C15  C14  C13   178.85  30.0  3
 LUX  Var_19  C34   C35  C15  C14   178.10  30.0  3
 LUX  Var_20  C33   C34  C35  C15  -172.98  30.0  3
 LUX  Var_21  C32   C31  C30  C29  -169.96  30.0  3
 LUX  Var_22  C33   C32  C31  C30    63.20  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
 LUX  chir_01  C3   C2   C4   O3   positiv
 LUX  chir_02  C9   C8   C10  C19  positiv
 LUX  chir_03  C13  C12  C14  C20  positiv
 LUX  chir_04  C23  C22  C24  O23  negativ
 LUX  chir_05  C26  C21  C25  C27  positiv
 LUX  chir_06  C29  C28  C30  C39  negativ
 LUX  chir_07  C33  C32  C34  C40  negativ

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
 LUX  plan-1  C6  0.020
 LUX  plan-1  C7  0.020
 LUX  plan-1  C8  0.020
 LUX  plan-1  C9  0.020
 LUX  plan-1  H7  0.020
 LUX  plan-1  H8  0.020

