# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 18:56:04 2020
#   Inital geometry file: a 249 line input string
#   Ligand name: (3S,3'S)-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(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
 AXT  AXT  (3S,3'S)-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione  ligand  96  44  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AXT
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
 AXT  C1    C  CT    0  -0.216  45.9810  74.3837  25.3722
 AXT  C2    C  CH2   0  -0.467  46.6623  73.6094  26.5080
 AXT  C3    C  CH1   0  -0.009  47.6514  72.5903  25.9963
 AXT  C4    C  C     0   0.323  48.7233  73.3221  25.2249
 AXT  C5    C  C     0  -0.093  48.3047  74.4280  24.3563
 AXT  C6    C  C     0   0.210  47.0282  74.9158  24.3936
 AXT  C7    C  C1    0  -0.308  46.7008  75.9750  23.4507
 AXT  C8    C  C1    0  -0.262  45.4879  76.3654  23.0048
 AXT  C9    C  C     0   0.130  45.2665  77.4003  22.0183
 AXT  C10   C  C1    0  -0.290  43.9782  77.6623  21.6741
 AXT  C11   C  C1    0  -0.259  43.5064  78.6206  20.7185
 AXT  C12   C  C1    0  -0.279  42.1864  78.8186  20.4933
 AXT  C13   C  C     0   0.118  41.6256  79.7497  19.5445
 AXT  C14   C  C1    0  -0.298  40.2704  79.8522  19.4788
 AXT  C15   C  C1    0  -0.252  39.5095  80.6991  18.6120
 AXT  C16   C  CH3   0  -0.645  45.2076  75.5174  26.0606
 AXT  C17   C  CH3   0  -0.652  45.0063  73.4466  24.6360
 AXT  C18   C  CH3   0  -0.763  49.3544  74.9589  23.4157
 AXT  C19   C  CH3   0  -0.769  46.4489  78.1141  21.4391
 AXT  C20   C  CH3   0  -0.763  42.5646  80.5515  18.6934
 AXT  O3    O  OH1   0  -0.671  48.1848  71.8500  27.0575
 AXT  O4    O  O     0  -0.428  49.8825  72.9503  25.3117
 AXT  C21   C  CT    0  -0.215  31.7376  87.6683  12.4346
 AXT  C22   C  CH2   0  -0.467  31.0598  88.8129  11.6701
 AXT  C23   C  CH1   0  -0.009  30.0700  88.3124  10.6458
 AXT  C24   C  C     0   0.323  28.9966  87.5334  11.3676
 AXT  C25   C  C     0  -0.091  29.4116  86.6575  12.4686
 AXT  C26   C  C     0   0.208  30.6850  86.6936  12.9629
 AXT  C27   C  C1    0  -0.310  31.0032  85.7587  14.0325
 AXT  C28   C  C1    0  -0.260  32.2105  85.2834  14.4038
 AXT  C29   C  C     0   0.129  32.4269  84.3165  15.4584
 AXT  C30   C  C1    0  -0.290  33.7073  83.9228  15.6860
 AXT  C31   C  C1    0  -0.259  34.1724  82.9841  16.6645
 AXT  C32   C  C1    0  -0.280  35.4859  82.6890  16.8054
 AXT  C33   C  C     0   0.119  36.0439  81.7672  17.7648
 AXT  C34   C  C1    0  -0.299  37.3955  81.6113  17.7838
 AXT  C35   C  C1    0  -0.251  38.1558  80.7648  18.6515
 AXT  C37   C  CH3   0  -0.653  32.7065  86.9332  11.4904
 AXT  C38   C  CH3   0  -0.762  28.3616  85.7132  12.9916
 AXT  C39   C  CH3   0  -0.769  31.2458  83.8096  16.2275
 AXT  C40   C  CH3   0  -0.763  35.1083  81.0408  18.6840
 AXT  O24   O  O     0  -0.428  27.8385  87.6218  10.9926
 AXT  O23   O  OH1   0  -0.671  29.5378  89.3810   9.9155
 AXT  HC21  H  HCH2  0   0.253  45.8936  73.1189  27.1103
 AXT  HC22  H  HCH2  0   0.247  47.1855  74.3111  27.1667
 AXT  H3    H  HCH1  0   0.236  47.1516  71.9263  25.2709
 AXT  H7    H  H     0   0.256  47.5557  76.4824  23.0236
 AXT  H8    H  H     0   0.242  44.5866  75.8822  23.3586
 AXT  H10   H  H     0   0.248  43.2058  77.0825  22.1733
 AXT  H11   H  H     0   0.258  44.2315  79.2009  20.1604
 AXT  H12   H  H     0   0.246  41.4754  78.2329  21.0707
 AXT  H14   H  H     0   0.247  39.6902  79.2311  20.1567
 AXT  H15   H  H     0   0.255  40.0326  81.3169  17.8895
 AXT  H161  H  HCH3  0   0.239  44.5855  76.1004  25.3877
 AXT  H162  H  HCH3  0   0.234  45.8902  76.2035  26.5642
 AXT  H163  H  HCH3  0   0.236  44.5512  75.0879  26.8197
 AXT  H171  H  HCH3  0   0.244  44.3415  73.9825  23.9609
 AXT  H172  H  HCH3  0   0.240  44.3777  72.9224  25.3578
 AXT  H173  H  HCH3  0   0.238  45.5275  72.6959  24.0412
 AXT  H181  H  HCH3  0   0.263  50.2800  74.3977  23.5100
 AXT  H182  H  HCH3  0   0.248  49.5906  76.0056  23.6189
 AXT  H183  H  HCH3  0   0.247  49.0363  74.8941  22.3743
 AXT  H191  H  HCH3  0   0.260  46.1704  78.8974  20.7394
 AXT  H192  H  HCH3  0   0.249  47.1053  77.4198  20.9100
 AXT  H193  H  HCH3  0   0.250  47.0470  78.5811  22.2239
 AXT  H201  H  HCH3  0   0.260  42.0521  81.2026  17.9901
 AXT  H202  H  HCH3  0   0.249  43.2219  79.8984  18.1167
 AXT  H203  H  HCH3  0   0.250  43.2074  81.1812  19.3116
 AXT  HA    H  HOH1  0   0.446  49.0706  71.5657  26.7989
 AXT  H221  H  HCH2  0   0.253  31.8302  89.4176  11.1850
 AXT  H222  H  HCH2  0   0.247  30.5386  89.4668  12.3778
 AXT  H23   H  HCH1  0   0.235  30.5698  87.5932   9.9751
 AXT  H27   H  H     0   0.258  30.1458  85.3686  14.5656
 AXT  H28   H  H     0   0.243  33.1090  85.5974  13.8882
 AXT  H30   H  H     0   0.248  34.4790  84.3646  15.0605
 AXT  H31   H  H     0   0.258  33.4484  82.5004  17.3094
 AXT  H32   H  H     0   0.246  36.1946  83.1873  16.1485
 AXT  H34   H  H     0   0.247  37.9737  82.1899  17.0676
 AXT  H35   H  H     0   0.255  37.6330  80.1525  19.3789
 AXT  H361  H  HCH3  0   0.240  33.1411  87.6612  14.1445
 AXT  H362  H  HCH3  0   0.234  31.8408  88.8402  14.2665
 AXT  H363  H  HCH3  0   0.235  33.1752  89.1041  13.1468
 AXT  H371  H  HCH3  0   0.245  33.3658  86.2479  12.0203
 AXT  H372  H  HCH3  0   0.240  33.3413  87.6556  10.9742
 AXT  H373  H  HCH3  0   0.239  32.1818  86.3495  10.7336
 AXT  H381  H  HCH3  0   0.262  27.4501  85.7798  12.4037
 AXT  H382  H  HCH3  0   0.248  28.0931  85.9355  14.0268
 AXT  H383  H  HCH3  0   0.247  28.6976  84.6763  12.9592
 AXT  H391  H  HCH3  0   0.260  31.5230  83.1359  17.0337
 AXT  H392  H  HCH3  0   0.249  30.5559  83.2725  15.5730
 AXT  H393  H  HCH3  0   0.250  30.6846  84.6336  16.6719
 AXT  H401  H  HCH3  0   0.260  35.6215  80.3808  19.3785
 AXT  H402  H  HCH3  0   0.250  34.3996  80.4333  18.1175
 AXT  H403  H  HCH3  0   0.249  34.5190  81.7425  19.2772
 AXT  HB    H  HOH1  0   0.446  28.6504  89.1275   9.6319
 AXT  C36   C  CH3   0  -0.644  32.5186  88.3424  13.5713

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
 AXT  C1   C2    single  1.534  0.020  1.534
 AXT  C1   C6    single  1.529  0.020  1.529
 AXT  C1   C16   single  1.535  0.020  1.535
 AXT  C1   C17   single  1.540  0.020  1.540
 AXT  C2   C3    single  1.510  0.020  1.510
 AXT  C2   HC21  single  0.970  0.020  1.090
 AXT  C2   HC22  single  0.970  0.020  1.090
 AXT  C3   C4    single  1.510  0.020  1.510
 AXT  C3   O3    single  1.400  0.020  1.400
 AXT  C3   H3    single  0.970  0.020  1.090
 AXT  C4   C5    single  1.467  0.020  1.467
 AXT  C4   O4    double  1.220  0.020  1.220
 AXT  C5   C6    double  1.367  0.020  1.367
 AXT  C5   C18   single  1.506  0.020  1.506
 AXT  C6   C7    single  1.455  0.020  1.455
 AXT  C7   C8    double  1.350  0.020  1.350
 AXT  C7   H7    single  0.930  0.020  1.080
 AXT  C8   C9    single  1.447  0.020  1.447
 AXT  C8   H8    single  0.930  0.020  1.080
 AXT  C9   C10   double  1.359  0.020  1.359
 AXT  C9   C19   single  1.498  0.020  1.498
 AXT  C10  C11   single  1.433  0.020  1.433
 AXT  C10  H10   single  0.930  0.020  1.080
 AXT  C11  C12   double  1.354  0.020  1.354
 AXT  C11  H11   single  0.930  0.020  1.080
 AXT  C12  C13   single  1.443  0.020  1.443
 AXT  C12  H12   single  0.930  0.020  1.080
 AXT  C13  C14   double  1.361  0.020  1.361
 AXT  C13  C20   single  1.500  0.020  1.500
 AXT  C14  C15   single  1.431  0.020  1.431
 AXT  C14  H14   single  0.930  0.020  1.080
 AXT  C15  C35   double  1.356  0.020  1.356
 AXT  C15  H15   single  0.930  0.020  1.080
 AXT  C16  H161  single  0.970  0.020  1.090
 AXT  C16  H162  single  0.970  0.020  1.090
 AXT  C16  H163  single  0.970  0.020  1.090
 AXT  C17  H171  single  0.970  0.020  1.090
 AXT  C17  H172  single  0.970  0.020  1.090
 AXT  C17  H173  single  0.970  0.020  1.090
 AXT  C18  H181  single  0.970  0.020  1.090
 AXT  C18  H182  single  0.970  0.020  1.090
 AXT  C18  H183  single  0.970  0.020  1.090
 AXT  C19  H191  single  0.970  0.020  1.090
 AXT  C19  H192  single  0.970  0.020  1.090
 AXT  C19  H193  single  0.970  0.020  1.090
 AXT  C20  H201  single  0.970  0.020  1.090
 AXT  C20  H202  single  0.970  0.020  1.090
 AXT  C20  H203  single  0.970  0.020  1.090
 AXT  O3   HA    single  0.850  0.020  0.980
 AXT  C21  C22   single  1.534  0.020  1.534
 AXT  C21  C26   single  1.529  0.020  1.529
 AXT  C21  C36   single  1.535  0.020  1.535
 AXT  C21  C37   single  1.540  0.020  1.540
 AXT  C22  C23   single  1.510  0.020  1.510
 AXT  C22  H221  single  0.970  0.020  1.090
 AXT  C22  H222  single  0.970  0.020  1.090
 AXT  C23  C24   single  1.510  0.020  1.510
 AXT  C23  O23   single  1.399  0.020  1.399
 AXT  C23  H23   single  0.970  0.020  1.090
 AXT  C24  C25   single  1.467  0.020  1.467
 AXT  C24  O24   double  1.220  0.020  1.220
 AXT  C25  C26   double  1.366  0.020  1.366
 AXT  C25  C38   single  1.506  0.020  1.506
 AXT  C26  C27   single  1.456  0.020  1.456
 AXT  C27  C28   double  1.350  0.020  1.350
 AXT  C27  H27   single  0.930  0.020  1.080
 AXT  C28  C29   single  1.447  0.020  1.447
 AXT  C28  H28   single  0.930  0.020  1.080
 AXT  C29  C30   double  1.359  0.020  1.359
 AXT  C29  C39   single  1.498  0.020  1.498
 AXT  C30  C31   single  1.433  0.020  1.433
 AXT  C30  H30   single  0.930  0.020  1.080
 AXT  C31  C32   double  1.354  0.020  1.354
 AXT  C31  H31   single  0.930  0.020  1.080
 AXT  C32  C33   single  1.443  0.020  1.443
 AXT  C32  H32   single  0.930  0.020  1.080
 AXT  C33  C34   double  1.361  0.020  1.361
 AXT  C33  C40   single  1.499  0.020  1.499
 AXT  C34  C35   single  1.431  0.020  1.431
 AXT  C34  H34   single  0.930  0.020  1.080
 AXT  C35  H35   single  0.930  0.020  1.080
 AXT  C36  H361  single  0.970  0.020  1.090
 AXT  C36  H362  single  0.970  0.020  1.090
 AXT  C36  H363  single  0.970  0.020  1.090
 AXT  C37  H371  single  0.970  0.020  1.090
 AXT  C37  H372  single  0.970  0.020  1.090
 AXT  C37  H373  single  0.970  0.020  1.090
 AXT  C38  H381  single  0.970  0.020  1.090
 AXT  C38  H382  single  0.970  0.020  1.090
 AXT  C38  H383  single  0.970  0.020  1.090
 AXT  C39  H391  single  0.970  0.020  1.090
 AXT  C39  H392  single  0.970  0.020  1.090
 AXT  C39  H393  single  0.970  0.020  1.090
 AXT  C40  H401  single  0.970  0.020  1.090
 AXT  C40  H402  single  0.970  0.020  1.090
 AXT  C40  H403  single  0.970  0.020  1.090
 AXT  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
 AXT  C17   C1   C16   110.18  3.000
 AXT  C17   C1   C6    109.84  3.000
 AXT  C16   C1   C6    112.03  3.000
 AXT  C17   C1   C2    109.15  3.000
 AXT  C16   C1   C2    105.33  3.000
 AXT  C6    C1   C2    110.20  3.000
 AXT  HC22  C2   HC21  106.98  3.000
 AXT  HC22  C2   C3    108.86  3.000
 AXT  HC21  C2   C3    110.17  3.000
 AXT  HC22  C2   C1    109.51  3.000
 AXT  HC21  C2   C1    108.79  3.000
 AXT  C3    C2   C1    112.38  3.000
 AXT  H3    C3   O3    110.66  3.000
 AXT  H3    C3   C4    106.11  3.000
 AXT  O3    C3   C4    111.92  3.000
 AXT  H3    C3   C2    109.41  3.000
 AXT  O3    C3   C2    110.48  3.000
 AXT  C4    C3   C2    108.13  3.000
 AXT  O4    C4   C5    122.86  3.000
 AXT  O4    C4   C3    119.36  3.000
 AXT  C5    C4   C3    117.73  3.000
 AXT  C18   C5   C6    122.82  3.000
 AXT  C18   C5   C4    115.89  3.000
 AXT  C6    C5   C4    121.28  3.000
 AXT  C7    C6   C5    116.87  3.000
 AXT  C7    C6   C1    120.93  3.000
 AXT  C5    C6   C1    122.20  3.000
 AXT  H7    C7   C8    116.36  3.000
 AXT  H7    C7   C6    114.79  3.000
 AXT  C8    C7   C6    128.80  3.000
 AXT  H8    C8   C9    114.51  3.000
 AXT  H8    C8   C7    120.75  3.000
 AXT  C9    C8   C7    124.72  3.000
 AXT  C19   C9   C10   123.96  3.000
 AXT  C19   C9   C8    118.93  3.000
 AXT  C10   C9   C8    117.11  3.000
 AXT  H10   C10  C11   115.39  3.000
 AXT  H10   C10  C9    117.03  3.000
 AXT  C11   C10  C9    127.58  3.000
 AXT  H11   C11  C12   119.25  3.000
 AXT  H11   C11  C10   118.76  3.000
 AXT  C12   C11  C10   121.99  3.000
 AXT  H12   C12  C13   116.28  3.000
 AXT  H12   C12  C11   118.07  3.000
 AXT  C13   C12  C11   125.65  3.000
 AXT  C20   C13  C14   123.78  3.000
 AXT  C20   C13  C12   118.35  3.000
 AXT  C14   C13  C12   117.87  3.000
 AXT  H14   C14  C15   115.60  3.000
 AXT  H14   C14  C13   117.29  3.000
 AXT  C15   C14  C13   127.11  3.000
 AXT  H15   C15  C35   118.24  3.000
 AXT  H15   C15  C14   118.95  3.000
 AXT  C35   C15  C14   122.81  3.000
 AXT  H163  C16  H162  107.62  3.000
 AXT  H163  C16  H161  107.32  3.000
 AXT  H162  C16  H161  107.86  3.000
 AXT  H163  C16  C1    108.92  3.000
 AXT  H162  C16  C1    110.86  3.000
 AXT  H161  C16  C1    114.02  3.000
 AXT  H173  C17  H172  107.78  3.000
 AXT  H173  C17  H171  107.01  3.000
 AXT  H172  C17  H171  107.15  3.000
 AXT  H173  C17  C1    112.16  3.000
 AXT  H172  C17  C1    109.92  3.000
 AXT  H171  C17  C1    112.56  3.000
 AXT  H183  C18  H182  107.32  3.000
 AXT  H183  C18  H181  107.49  3.000
 AXT  H182  C18  H181  107.14  3.000
 AXT  H183  C18  C5    111.84  3.000
 AXT  H182  C18  C5    111.86  3.000
 AXT  H181  C18  C5    110.94  3.000
 AXT  H193  C19  H192  106.92  3.000
 AXT  H193  C19  H191  107.16  3.000
 AXT  H192  C19  H191  107.48  3.000
 AXT  H193  C19  C9    111.00  3.000
 AXT  H192  C19  C9    111.03  3.000
 AXT  H191  C19  C9    112.96  3.000
 AXT  H203  C20  H202  106.84  3.000
 AXT  H203  C20  H201  107.37  3.000
 AXT  H202  C20  H201  107.50  3.000
 AXT  H203  C20  C13   110.84  3.000
 AXT  H202  C20  C13   110.92  3.000
 AXT  H201  C20  C13   113.10  3.000
 AXT  HA    O3   C3    107.60  3.000
 AXT  C37   C21  C36   110.09  3.000
 AXT  C37   C21  C26   109.92  3.000
 AXT  C36   C21  C26   111.99  3.000
 AXT  C37   C21  C22   109.18  3.000
 AXT  C36   C21  C22   105.43  3.000
 AXT  C26   C21  C22   110.11  3.000
 AXT  H222  C22  H221  106.97  3.000
 AXT  H222  C22  C23   108.92  3.000
 AXT  H221  C22  C23   110.14  3.000
 AXT  H222  C22  C21   109.49  3.000
 AXT  H221  C22  C21   108.82  3.000
 AXT  C23   C22  C21   112.36  3.000
 AXT  H23   C23  O23   110.66  3.000
 AXT  H23   C23  C24   106.04  3.000
 AXT  O23   C23  C24   111.90  3.000
 AXT  H23   C23  C22   109.37  3.000
 AXT  O23   C23  C22   110.50  3.000
 AXT  C24   C23  C22   108.23  3.000
 AXT  O24   C24  C25   122.84  3.000
 AXT  O24   C24  C23   119.36  3.000
 AXT  C25   C24  C23   117.76  3.000
 AXT  C38   C25  C26   122.73  3.000
 AXT  C38   C25  C24   115.97  3.000
 AXT  C26   C25  C24   121.29  3.000
 AXT  C27   C26  C25   116.91  3.000
 AXT  C27   C26  C21   120.86  3.000
 AXT  C25   C26  C21   122.24  3.000
 AXT  H27   C27  C28   116.51  3.000
 AXT  H27   C27  C26   114.84  3.000
 AXT  C28   C27  C26   128.60  3.000
 AXT  H28   C28  C29   114.64  3.000
 AXT  H28   C28  C27   120.62  3.000
 AXT  C29   C28  C27   124.72  3.000
 AXT  C39   C29  C30   123.98  3.000
 AXT  C39   C29  C28   118.85  3.000
 AXT  C30   C29  C28   117.17  3.000
 AXT  H30   C30  C31   115.37  3.000
 AXT  H30   C30  C29   117.05  3.000
 AXT  C31   C30  C29   127.58  3.000
 AXT  H31   C31  C32   119.28  3.000
 AXT  H31   C31  C30   118.80  3.000
 AXT  C32   C31  C30   121.91  3.000
 AXT  H32   C32  C33   116.26  3.000
 AXT  H32   C32  C31   118.02  3.000
 AXT  C33   C32  C31   125.72  3.000
 AXT  C40   C33  C34   123.77  3.000
 AXT  C40   C33  C32   118.42  3.000
 AXT  C34   C33  C32   117.82  3.000
 AXT  H34   C34  C35   115.58  3.000
 AXT  H34   C34  C33   117.26  3.000
 AXT  C35   C34  C33   127.16  3.000
 AXT  H35   C35  C34   118.97  3.000
 AXT  H35   C35  C15   118.24  3.000
 AXT  C34   C35  C15   122.79  3.000
 AXT  H373  C37  H372  107.82  3.000
 AXT  H373  C37  H371  107.00  3.000
 AXT  H372  C37  H371  107.14  3.000
 AXT  H373  C37  C21   112.23  3.000
 AXT  H372  C37  C21   109.88  3.000
 AXT  H371  C37  C21   112.53  3.000
 AXT  H383  C38  H382  107.30  3.000
 AXT  H383  C38  H381  107.49  3.000
 AXT  H382  C38  H381  107.10  3.000
 AXT  H383  C38  C25   111.78  3.000
 AXT  H382  C38  C25   111.90  3.000
 AXT  H381  C38  C25   111.01  3.000
 AXT  H393  C39  H392  106.88  3.000
 AXT  H393  C39  H391  107.28  3.000
 AXT  H392  C39  H391  107.51  3.000
 AXT  H393  C39  C29   111.04  3.000
 AXT  H392  C39  C29   110.91  3.000
 AXT  H391  C39  C29   112.94  3.000
 AXT  H403  C40  H402  106.81  3.000
 AXT  H403  C40  H401  107.34  3.000
 AXT  H402  C40  H401  107.46  3.000
 AXT  H403  C40  C33   111.02  3.000
 AXT  H402  C40  C33   110.89  3.000
 AXT  H401  C40  C33   113.04  3.000
 AXT  HB    O23  C23   107.60  3.000
 AXT  H363  C36  H362  107.64  3.000
 AXT  H363  C36  H361  107.34  3.000
 AXT  H362  C36  H361  107.81  3.000
 AXT  H363  C36  C21   108.94  3.000
 AXT  H362  C36  C21   110.86  3.000
 AXT  H361  C36  C21   114.01  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
 AXT  Var_01  C4    C5   C6   C1      2.48  30.0  1
 AXT  Var_02  C5    C6   C1   C2     17.22  30.0  1
 AXT  Var_03  C6    C1   C2   C3    -49.61  30.0  1
 AXT  Var_04  C6    C5   C4   C3      9.80  30.0  1
 AXT  Var_05  C24   C25  C26  C21     1.86  30.0  1
 AXT  Var_06  C25   C26  C21  C22    17.96  30.0  1
 AXT  Var_07  C26   C21  C22  C23   -49.93  30.0  1
 AXT  Var_08  C26   C25  C24  C23     9.83  30.0  1
 AXT  Var_09  C8    C7   C6   C1    -20.71  30.0  2
 AXT  Var_10  C28   C27  C26  C21   -23.30  30.0  2
 AXT  Var_11  H161  C16  C1   C2   -174.14  30.0  3
 AXT  Var_12  H171  C17  C1   C2    167.89  30.0  3
 AXT  Var_13  H181  C18  C5   C4      1.89  30.0  3
 AXT  Var_14  H361  C36  C21  C22  -173.93  30.0  3
 AXT  Var_15  H371  C37  C21  C22   168.15  30.0  3
 AXT  Var_16  H381  C38  C25  C24     4.26  30.0  3
 AXT  Var_17  C9    C8   C7   C6   -177.31   0.0  2
 AXT  Var_18  C29   C28  C27  C26  -177.85   0.0  2
 AXT  Var_19  C11   C10  C9   C8   -179.20   0.0  2
 AXT  Var_20  C13   C12  C11  C10  -179.38   0.0  2
 AXT  Var_21  C15   C14  C13  C12  -179.60   0.0  2
 AXT  Var_22  C34   C35  C15  C14  -179.96   0.0  2
 AXT  Var_23  C31   C30  C29  C28  -179.93   0.0  2
 AXT  Var_24  C33   C32  C31  C30   179.58   0.0  2
 AXT  Var_25  C35   C34  C33  C32   179.50   0.0  2
 AXT  Var_26  C10   C9   C8   C7    179.52  30.0  2
 AXT  Var_27  C12   C11  C10  C9   -177.85  30.0  2
 AXT  Var_28  C14   C13  C12  C11  -177.85  30.0  2
 AXT  Var_29  C35   C15  C14  C13  -177.69  30.0  2
 AXT  Var_30  C33   C34  C35  C15  -178.56  30.0  1
 AXT  Var_31  C30   C29  C28  C27   178.66  30.0  2
 AXT  Var_32  C32   C31  C30  C29  -179.02  30.0  2
 AXT  Var_33  C34   C33  C32  C31  -178.71  30.0  2
 AXT  Var_34  H191  C19  C9   C8   -177.69  30.0  3
 AXT  Var_35  H201  C20  C13  C12   178.30  30.0  3
 AXT  Var_36  H391  C39  C29  C28  -176.51  30.0  3
 AXT  Var_37  H401  C40  C33  C32  -179.20  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
 AXT  chir_01  C3   C2   C4   O3   negativ
 AXT  chir_02  C23  C22  C24  O23  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
 AXT  plan-1   C14  0.020
 AXT  plan-1   C15  0.020
 AXT  plan-1   C34  0.020
 AXT  plan-1   C35  0.020
 AXT  plan-1   H15  0.020
 AXT  plan-1   H35  0.020
 AXT  plan-2   C26  0.020
 AXT  plan-2   C27  0.020
 AXT  plan-2   C28  0.020
 AXT  plan-2   C29  0.020
 AXT  plan-2   H27  0.020
 AXT  plan-2   H28  0.020
 AXT  plan-3   C28  0.020
 AXT  plan-3   C29  0.020
 AXT  plan-3   C30  0.020
 AXT  plan-3   C31  0.020
 AXT  plan-3   C39  0.020
 AXT  plan-3   H30  0.020
 AXT  plan-4   C30  0.020
 AXT  plan-4   C31  0.020
 AXT  plan-4   C32  0.020
 AXT  plan-4   C33  0.020
 AXT  plan-4   H31  0.020
 AXT  plan-4   H32  0.020
 AXT  plan-5   C32  0.020
 AXT  plan-5   C33  0.020
 AXT  plan-5   C34  0.020
 AXT  plan-5   C35  0.020
 AXT  plan-5   C40  0.020
 AXT  plan-5   H34  0.020
 AXT  plan-6   C3   0.020
 AXT  plan-6   C4   0.020
 AXT  plan-6   C5   0.020
 AXT  plan-6   O4   0.020
 AXT  plan-7   C23  0.020
 AXT  plan-7   C24  0.020
 AXT  plan-7   C25  0.020
 AXT  plan-7   O24  0.020
 AXT  plan-8   C6   0.020
 AXT  plan-8   C7   0.020
 AXT  plan-8   C8   0.020
 AXT  plan-8   C9   0.020
 AXT  plan-8   H7   0.020
 AXT  plan-8   H8   0.020
 AXT  plan-9   C8   0.020
 AXT  plan-9   C9   0.020
 AXT  plan-9   C10  0.020
 AXT  plan-9   C11  0.020
 AXT  plan-9   C19  0.020
 AXT  plan-9   H10  0.020
 AXT  plan-10  C10  0.020
 AXT  plan-10  C11  0.020
 AXT  plan-10  C12  0.020
 AXT  plan-10  C13  0.020
 AXT  plan-10  H11  0.020
 AXT  plan-10  H12  0.020
 AXT  plan-11  C12  0.020
 AXT  plan-11  C13  0.020
 AXT  plan-11  C14  0.020
 AXT  plan-11  C15  0.020
 AXT  plan-11  C20  0.020
 AXT  plan-11  H14  0.020

