# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 23:35:16 2020
#   Inital geometry file: a 243 line input string
#   Ligand name: (3S,3'S,5R,5'R,6S,6'S)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol
#   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\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(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
 XAT  XAT  (3S,3'S,5R,5'R,6S,6'S)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol  ligand  100  44  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XAT
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
 XAT  C1    C  CT    0  -0.122  -12.3244  -1.4500  -0.1434
 XAT  C2    C  CH2   0  -0.446  -13.8351  -1.2934   0.0934
 XAT  C3    C  CH1   0   0.068  -14.1978  -0.3032   1.1806
 XAT  C4    C  CH2   0  -0.501  -13.7397   1.0838   0.7545
 XAT  C5    C  CT    0   0.235  -12.2771   1.1327   0.3886
 XAT  C6    C  CT    0   0.254  -11.5813  -0.1002  -0.0441
 XAT  C7    C  C1    0  -0.298  -10.3641   0.0049  -0.8876
 XAT  C8    C  C1    0  -0.258   -9.1206   0.1041  -0.4047
 XAT  C9    C  C     0   0.120   -7.9131   0.1630  -1.2144
 XAT  C10   C  C1    0  -0.303   -6.7186   0.2359  -0.5791
 XAT  C11   C  C1    0  -0.256   -5.4162   0.2835  -1.1850
 XAT  C12   C  C1    0  -0.290   -4.2735   0.3245  -0.4641
 XAT  C13   C  C     0   0.121   -2.9373   0.3566  -1.0138
 XAT  C14   C  C1    0  -0.305   -1.8885   0.3718  -0.1489
 XAT  C15   C  C1    0  -0.254   -0.4940   0.3799  -0.4762
 XAT  C16   C  CH3   0  -0.669  -12.1476  -2.0706  -1.5333
 XAT  C17   C  CH3   0  -0.643  -11.7134  -2.4026   0.8895
 XAT  C18   C  CH3   0  -0.694  -11.7947   2.4983  -0.0198
 XAT  C19   C  CH3   0  -0.761   -8.0661   0.1221  -2.7040
 XAT  C20   C  CH3   0  -0.763   -2.7837   0.3640  -2.5056
 XAT  O3    O  OH1   0  -0.677  -15.6007  -0.3519   1.3591
 XAT  O4    O  O2    0  -0.501  -11.4318   0.4064   1.2753
 XAT  C21   C  CT    0  -0.122   12.3130  -1.4643   0.1264
 XAT  C22   C  CH2   0  -0.446   13.8234  -1.3076  -0.1128
 XAT  C23   C  CH1   0   0.068   14.1845  -0.3171  -1.2003
 XAT  C24   C  CH2   0  -0.501   13.7267   1.0696  -0.7731
 XAT  C25   C  CT    0   0.234   12.2643   1.1181  -0.4067
 XAT  C26   C  CT    0   0.254   11.5693  -0.1149   0.0269
 XAT  C27   C  C1    0  -0.298   10.3528  -0.0097   0.8716
 XAT  C28   C  C1    0  -0.258    9.1088   0.0872   0.3897
 XAT  C29   C  C     0   0.120    7.9019   0.1477   1.2001
 XAT  C30   C  C1    0  -0.303    6.7072   0.2208   0.5651
 XAT  C31   C  C1    0  -0.256    5.4051   0.2732   1.1714
 XAT  C32   C  C1    0  -0.290    4.2624   0.3157   0.4507
 XAT  C33   C  C     0   0.121    2.9264   0.3547   1.0006
 XAT  C34   C  C1    0  -0.305    1.8775   0.3691   0.1357
 XAT  C35   C  C1    0  -0.254    0.4831   0.3838   0.4630
 XAT  C37   C  CH3   0  -0.643   11.7005  -2.4180  -0.9044
 XAT  C38   C  CH3   0  -0.694   11.7812   2.4837   0.0014
 XAT  C39   C  CH3   0  -0.761    8.0555   0.1096   2.6896
 XAT  C40   C  CH3   0  -0.763    2.7729   0.3697   2.4923
 XAT  O23   O  OH1   0  -0.677   15.5871  -0.3657  -1.3808
 XAT  O24   O  O2    0  -0.501   11.4187   0.3910  -1.2924
 XAT  H21   H  HCH2  0   0.230  -14.3107  -0.9599  -0.8368
 XAT  H22   H  HCH2  0   0.239  -14.2525  -2.2781   0.3257
 XAT  H3    H  HCH1  0   0.204  -13.6931  -0.5771   2.1158
 XAT  H41   H  HCH2  0   0.237  -14.3283   1.4048  -0.1113
 XAT  H42   H  HCH2  0   0.243  -13.9266   1.8145   1.5507
 XAT  H7    H  H     0   0.266  -10.5316  -0.0304  -1.9583
 XAT  H8    H  H     0   0.238   -8.9778   0.1390   0.6712
 XAT  H10   H  H     0   0.239   -6.7319   0.2520   0.5082
 XAT  H11   H  H     0   0.253   -5.3525   0.2801  -2.2668
 XAT  H12   H  H     0   0.240   -4.3487   0.3259   0.6207
 XAT  H14   H  H     0   0.242   -2.1209   0.3680   0.9134
 XAT  H15   H  H     0   0.251   -0.1999   0.3742  -1.5209
 XAT  H161  H  HCH3  0   0.232  -12.4652  -1.3911  -2.3268
 XAT  H162  H  HCH3  0   0.236  -11.1136  -2.3596  -1.7273
 XAT  H163  H  HCH3  0   0.238  -12.7627  -2.9690  -1.6089
 XAT  H171  H  HCH3  0   0.229  -12.1087  -3.4103   0.7483
 XAT  H172  H  HCH3  0   0.229  -10.6279  -2.4584   0.7814
 XAT  H173  H  HCH3  0   0.233  -11.9342  -2.1027   1.9138
 XAT  H181  H  HCH3  0   0.238  -11.9506   3.2102   0.7929
 XAT  H182  H  HCH3  0   0.246  -10.7394   2.5072  -0.2846
 XAT  H183  H  HCH3  0   0.235  -12.3648   2.8517  -0.8797
 XAT  H191  H  HCH3  0   0.246   -8.6869   0.9496  -3.0545
 XAT  H192  H  HCH3  0   0.256   -7.1196   0.1779  -3.2343
 XAT  H193  H  HCH3  0   0.245   -8.5639  -0.7986  -3.0170
 XAT  H201  H  HCH3  0   0.247   -3.2971   1.2219  -2.9449
 XAT  H202  H  HCH3  0   0.258   -1.7460   0.4073  -2.8255
 XAT  H203  H  HCH3  0   0.247   -3.2269  -0.5302  -2.9495
 XAT  HO3   H  HOH1  0   0.447  -15.8335   0.2605   2.0639
 XAT  H221  H  HCH2  0   0.230   14.3006  -0.9744   0.8166
 XAT  H222  H  HCH2  0   0.239   14.2404  -2.2923  -0.3461
 XAT  H23   H  HCH1  0   0.204   13.6785  -0.5909  -2.1349
 XAT  H241  H  HCH2  0   0.237   14.3157   1.3899   0.0926
 XAT  H242  H  HCH2  0   0.243   13.9134   1.8009  -1.5688
 XAT  H27   H  H     0   0.266   10.5213  -0.0430   1.9423
 XAT  H28   H  H     0   0.238    8.9650   0.1199  -0.6861
 XAT  H30   H  H     0   0.239    6.7201   0.2348  -0.5223
 XAT  H31   H  H     0   0.253    5.3419   0.2727   2.2531
 XAT  H32   H  H     0   0.240    4.3372   0.3137  -0.6341
 XAT  H34   H  H     0   0.242    2.1098   0.3586  -0.9265
 XAT  H35   H  H     0   0.251    0.1891   0.3907   1.5078
 XAT  H361  H  HCH3  0   0.232   12.4575  -1.4023   2.3093
 XAT  H362  H  HCH3  0   0.236   11.1048  -2.3714   1.7137
 XAT  H363  H  HCH3  0   0.238   12.7537  -2.9813   1.5934
 XAT  H371  H  HCH3  0   0.229   12.0970  -3.4253  -0.7634
 XAT  H372  H  HCH3  0   0.229   10.6153  -2.4745  -0.7941
 XAT  H373  H  HCH3  0   0.233   11.9191  -2.1185  -1.9294
 XAT  H381  H  HCH3  0   0.238   11.9367   3.1955  -0.8116
 XAT  H382  H  HCH3  0   0.246   10.7259   2.4920   0.2662
 XAT  H383  H  HCH3  0   0.235   12.3511   2.8376   0.8612
 XAT  H391  H  HCH3  0   0.246    8.6739   0.9391   3.0393
 XAT  H392  H  HCH3  0   0.256    7.1089   0.1630   3.2202
 XAT  H393  H  HCH3  0   0.246    8.5560  -0.8093   3.0035
 XAT  H401  H  HCH3  0   0.247    3.2942   1.2244   2.9283
 XAT  H402  H  HCH3  0   0.258    1.7356   0.4241   2.8118
 XAT  H403  H  HCH3  0   0.247    3.2073  -0.5269   2.9401
 XAT  H1    H  HOH1  0   0.447   15.8190   0.2474  -2.0853
 XAT  C36   C  CH3   0  -0.669   12.1385  -2.0830   1.5175

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
 XAT  C1   C2    single  1.537  0.020  1.537
 XAT  C1   C6    single  1.544  0.020  1.544
 XAT  C1   C16   single  1.532  0.020  1.532
 XAT  C1   C17   single  1.532  0.020  1.532
 XAT  C2   C3    single  1.515  0.020  1.515
 XAT  C2   H21   single  0.970  0.020  1.090
 XAT  C2   H22   single  0.970  0.020  1.090
 XAT  C3   C4    single  1.522  0.020  1.522
 XAT  C3   O3    single  1.415  0.020  1.415
 XAT  C3   H3    single  0.970  0.020  1.090
 XAT  C4   C5    single  1.508  0.020  1.508
 XAT  C4   H41   single  0.970  0.020  1.090
 XAT  C4   H42   single  0.970  0.020  1.090
 XAT  C5   C6    single  1.480  0.020  1.480
 XAT  C5   C18   single  1.505  0.020  1.505
 XAT  C5   O4    single  1.424  0.020  1.424
 XAT  C6   C7    single  1.485  0.020  1.485
 XAT  C6   O4    single  1.421  0.020  1.421
 XAT  C7   C8    double  1.338  0.020  1.338
 XAT  C7   H7    single  0.930  0.020  1.080
 XAT  C8   C9    single  1.455  0.020  1.455
 XAT  C8   H8    single  0.930  0.020  1.080
 XAT  C9   C10   double  1.355  0.020  1.355
 XAT  C9   C19   single  1.498  0.020  1.498
 XAT  C10  C11   single  1.437  0.020  1.437
 XAT  C10  H10   single  0.930  0.020  1.080
 XAT  C11  C12   double  1.352  0.020  1.352
 XAT  C11  H11   single  0.930  0.020  1.080
 XAT  C12  C13   single  1.445  0.020  1.445
 XAT  C12  H12   single  0.930  0.020  1.080
 XAT  C13  C14   double  1.360  0.020  1.360
 XAT  C13  C20   single  1.500  0.020  1.500
 XAT  C14  C15   single  1.432  0.020  1.432
 XAT  C14  H14   single  0.930  0.020  1.080
 XAT  C15  C35   double  1.355  0.020  1.355
 XAT  C15  H15   single  0.930  0.020  1.080
 XAT  C16  H161  single  0.970  0.020  1.090
 XAT  C16  H162  single  0.970  0.020  1.090
 XAT  C16  H163  single  0.970  0.020  1.090
 XAT  C17  H171  single  0.970  0.020  1.090
 XAT  C17  H172  single  0.970  0.020  1.090
 XAT  C17  H173  single  0.970  0.020  1.090
 XAT  C18  H181  single  0.970  0.020  1.090
 XAT  C18  H182  single  0.970  0.020  1.090
 XAT  C18  H183  single  0.970  0.020  1.090
 XAT  C19  H191  single  0.970  0.020  1.090
 XAT  C19  H192  single  0.970  0.020  1.090
 XAT  C19  H193  single  0.970  0.020  1.090
 XAT  C20  H201  single  0.970  0.020  1.090
 XAT  C20  H202  single  0.970  0.020  1.090
 XAT  C20  H203  single  0.970  0.020  1.090
 XAT  O3   HO3   single  0.850  0.020  0.980
 XAT  C21  C22   single  1.537  0.020  1.537
 XAT  C21  C26   single  1.544  0.020  1.544
 XAT  C21  C36   single  1.532  0.020  1.532
 XAT  C21  C37   single  1.532  0.020  1.532
 XAT  C22  C23   single  1.515  0.020  1.515
 XAT  C22  H221  single  0.970  0.020  1.090
 XAT  C22  H222  single  0.970  0.020  1.090
 XAT  C23  C24   single  1.522  0.020  1.522
 XAT  C23  O23   single  1.415  0.020  1.415
 XAT  C23  H23   single  0.970  0.020  1.090
 XAT  C24  C25   single  1.508  0.020  1.508
 XAT  C24  H241  single  0.970  0.020  1.090
 XAT  C24  H242  single  0.970  0.020  1.090
 XAT  C25  C26   single  1.480  0.020  1.480
 XAT  C25  C38   single  1.505  0.020  1.505
 XAT  C25  O24   single  1.424  0.020  1.424
 XAT  C26  C27   single  1.485  0.020  1.485
 XAT  C26  O24   single  1.421  0.020  1.421
 XAT  C27  C28   double  1.338  0.020  1.338
 XAT  C27  H27   single  0.930  0.020  1.080
 XAT  C28  C29   single  1.455  0.020  1.455
 XAT  C28  H28   single  0.930  0.020  1.080
 XAT  C29  C30   double  1.355  0.020  1.355
 XAT  C29  C39   single  1.498  0.020  1.498
 XAT  C30  C31   single  1.437  0.020  1.437
 XAT  C30  H30   single  0.930  0.020  1.080
 XAT  C31  C32   double  1.352  0.020  1.352
 XAT  C31  H31   single  0.930  0.020  1.080
 XAT  C32  C33   single  1.445  0.020  1.445
 XAT  C32  H32   single  0.930  0.020  1.080
 XAT  C33  C34   double  1.360  0.020  1.360
 XAT  C33  C40   single  1.500  0.020  1.500
 XAT  C34  C35   single  1.432  0.020  1.432
 XAT  C34  H34   single  0.930  0.020  1.080
 XAT  C35  H35   single  0.930  0.020  1.080
 XAT  C36  H361  single  0.970  0.020  1.090
 XAT  C36  H362  single  0.970  0.020  1.090
 XAT  C36  H363  single  0.970  0.020  1.090
 XAT  C37  H371  single  0.970  0.020  1.090
 XAT  C37  H372  single  0.970  0.020  1.090
 XAT  C37  H373  single  0.970  0.020  1.090
 XAT  C38  H381  single  0.970  0.020  1.090
 XAT  C38  H382  single  0.970  0.020  1.090
 XAT  C38  H383  single  0.970  0.020  1.090
 XAT  C39  H391  single  0.970  0.020  1.090
 XAT  C39  H392  single  0.970  0.020  1.090
 XAT  C39  H393  single  0.970  0.020  1.090
 XAT  C40  H401  single  0.970  0.020  1.090
 XAT  C40  H402  single  0.970  0.020  1.090
 XAT  C40  H403  single  0.970  0.020  1.090
 XAT  O23  H1    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
 XAT  C17   C1   C16   108.28  3.000
 XAT  C17   C1   C6    107.95  3.000
 XAT  C16   C1   C6    110.90  3.000
 XAT  C17   C1   C2    110.58  3.000
 XAT  C16   C1   C2    107.12  3.000
 XAT  C6    C1   C2    111.96  3.000
 XAT  H22   C2   H21   106.76  3.000
 XAT  H22   C2   C3    110.16  3.000
 XAT  H21   C2   C3    107.83  3.000
 XAT  H22   C2   C1    108.41  3.000
 XAT  H21   C2   C1    109.06  3.000
 XAT  C3    C2   C1    114.36  3.000
 XAT  H3    C3   O3    109.86  3.000
 XAT  H3    C3   C4    109.13  3.000
 XAT  O3    C3   C4    111.42  3.000
 XAT  H3    C3   C2    109.78  3.000
 XAT  O3    C3   C2    107.78  3.000
 XAT  C4    C3   C2    108.84  3.000
 XAT  H42   C4   H41   106.68  3.000
 XAT  H42   C4   C5    108.65  3.000
 XAT  H41   C4   C5    108.66  3.000
 XAT  H42   C4   C3    110.65  3.000
 XAT  H41   C4   C3    109.07  3.000
 XAT  C5    C4   C3    112.92  3.000
 XAT  O4    C5   C18   116.20  3.000
 XAT  O4    C5   C6     58.55  3.000
 XAT  C18   C5   C6    121.73  3.000
 XAT  O4    C5   C4    114.07  3.000
 XAT  C18   C5   C4    113.95  3.000
 XAT  C6    C5   C4    119.98  3.000
 XAT  O4    C6   C7    114.58  3.000
 XAT  O4    C6   C5     58.75  3.000
 XAT  C7    C6   C5    119.50  3.000
 XAT  O4    C6   C1    114.96  3.000
 XAT  C7    C6   C1    114.83  3.000
 XAT  C5    C6   C1    121.38  3.000
 XAT  H7    C7   C8    120.16  3.000
 XAT  H7    C7   C6    115.60  3.000
 XAT  C8    C7   C6    124.22  3.000
 XAT  H8    C8   C9    116.17  3.000
 XAT  H8    C8   C7    118.84  3.000
 XAT  C9    C8   C7    125.00  3.000
 XAT  C19   C9   C10   123.90  3.000
 XAT  C19   C9   C8    117.87  3.000
 XAT  C10   C9   C8    118.22  3.000
 XAT  H10   C10  C11   115.60  3.000
 XAT  H10   C10  C9    117.31  3.000
 XAT  C11   C10  C9    127.09  3.000
 XAT  H11   C11  C12   118.87  3.000
 XAT  H11   C11  C10   118.30  3.000
 XAT  C12   C11  C10   122.83  3.000
 XAT  H12   C12  C13   116.31  3.000
 XAT  H12   C12  C11   118.28  3.000
 XAT  C13   C12  C11   125.41  3.000
 XAT  C20   C13  C14   123.62  3.000
 XAT  C20   C13  C12   118.24  3.000
 XAT  C14   C13  C12   118.14  3.000
 XAT  H14   C14  C15   115.55  3.000
 XAT  H14   C14  C13   117.16  3.000
 XAT  C15   C14  C13   127.29  3.000
 XAT  H15   C15  C35   118.15  3.000
 XAT  H15   C15  C14   118.92  3.000
 XAT  C35   C15  C14   122.92  3.000
 XAT  H163  C16  H162  107.69  3.000
 XAT  H163  C16  H161  107.34  3.000
 XAT  H162  C16  H161  108.14  3.000
 XAT  H163  C16  C1    109.34  3.000
 XAT  H162  C16  C1    112.20  3.000
 XAT  H161  C16  C1    111.94  3.000
 XAT  H173  C17  H172  107.96  3.000
 XAT  H173  C17  H171  107.59  3.000
 XAT  H172  C17  H171  107.46  3.000
 XAT  H173  C17  C1    112.44  3.000
 XAT  H172  C17  C1    111.19  3.000
 XAT  H171  C17  C1    110.01  3.000
 XAT  H183  C18  H182  108.21  3.000
 XAT  H183  C18  H181  107.53  3.000
 XAT  H182  C18  H181  108.32  3.000
 XAT  H183  C18  C5    109.90  3.000
 XAT  H182  C18  C5    112.60  3.000
 XAT  H181  C18  C5    110.12  3.000
 XAT  H193  C19  H192  107.48  3.000
 XAT  H193  C19  H191  106.71  3.000
 XAT  H192  C19  H191  107.44  3.000
 XAT  H193  C19  C9    110.76  3.000
 XAT  H192  C19  C9    113.27  3.000
 XAT  H191  C19  C9    110.89  3.000
 XAT  H203  C20  H202  107.48  3.000
 XAT  H203  C20  H201  106.79  3.000
 XAT  H202  C20  H201  107.41  3.000
 XAT  H203  C20  C13   111.02  3.000
 XAT  H202  C20  C13   113.01  3.000
 XAT  H201  C20  C13   110.85  3.000
 XAT  HO3   O3   C3    108.08  3.000
 XAT  C6    O4   C5     62.70  3.000
 XAT  C37   C21  C36   108.29  3.000
 XAT  C37   C21  C26   107.95  3.000
 XAT  C36   C21  C26   110.88  3.000
 XAT  C37   C21  C22   110.58  3.000
 XAT  C36   C21  C22   107.12  3.000
 XAT  C26   C21  C22   111.97  3.000
 XAT  H222  C22  H221  106.75  3.000
 XAT  H222  C22  C23   110.15  3.000
 XAT  H221  C22  C23   107.82  3.000
 XAT  H222  C22  C21   108.41  3.000
 XAT  H221  C22  C21   109.06  3.000
 XAT  C23   C22  C21   114.37  3.000
 XAT  H23   C23  O23   109.87  3.000
 XAT  H23   C23  C24   109.13  3.000
 XAT  O23   C23  C24   111.43  3.000
 XAT  H23   C23  C22   109.77  3.000
 XAT  O23   C23  C22   107.78  3.000
 XAT  C24   C23  C22   108.83  3.000
 XAT  H242  C24  H241  106.68  3.000
 XAT  H242  C24  C25   108.65  3.000
 XAT  H241  C24  C25   108.66  3.000
 XAT  H242  C24  C23   110.66  3.000
 XAT  H241  C24  C23   109.07  3.000
 XAT  C25   C24  C23   112.91  3.000
 XAT  O24   C25  C38   116.19  3.000
 XAT  O24   C25  C26    58.54  3.000
 XAT  C38   C25  C26   121.71  3.000
 XAT  O24   C25  C24   114.09  3.000
 XAT  C38   C25  C24   113.97  3.000
 XAT  C26   C25  C24   119.97  3.000
 XAT  O24   C26  C27   114.60  3.000
 XAT  O24   C26  C25    58.75  3.000
 XAT  C27   C26  C25   119.49  3.000
 XAT  O24   C26  C21   114.96  3.000
 XAT  C27   C26  C21   114.83  3.000
 XAT  C25   C26  C21   121.38  3.000
 XAT  H27   C27  C28   120.16  3.000
 XAT  H27   C27  C26   115.61  3.000
 XAT  C28   C27  C26   124.21  3.000
 XAT  H28   C28  C29   116.15  3.000
 XAT  H28   C28  C27   118.83  3.000
 XAT  C29   C28  C27   125.01  3.000
 XAT  C39   C29  C30   123.91  3.000
 XAT  C39   C29  C28   117.89  3.000
 XAT  C30   C29  C28   118.20  3.000
 XAT  H30   C30  C31   115.60  3.000
 XAT  H30   C30  C29   117.31  3.000
 XAT  C31   C30  C29   127.09  3.000
 XAT  H31   C31  C32   118.88  3.000
 XAT  H31   C31  C30   118.29  3.000
 XAT  C32   C31  C30   122.83  3.000
 XAT  H32   C32  C33   116.31  3.000
 XAT  H32   C32  C31   118.27  3.000
 XAT  C33   C32  C31   125.41  3.000
 XAT  C40   C33  C34   123.62  3.000
 XAT  C40   C33  C32   118.25  3.000
 XAT  C34   C33  C32   118.13  3.000
 XAT  H34   C34  C35   115.55  3.000
 XAT  H34   C34  C33   117.16  3.000
 XAT  C35   C34  C33   127.29  3.000
 XAT  H35   C35  C34   118.93  3.000
 XAT  H35   C35  C15   118.15  3.000
 XAT  C34   C35  C15   122.92  3.000
 XAT  H373  C37  H372  107.96  3.000
 XAT  H373  C37  H371  107.59  3.000
 XAT  H372  C37  H371  107.46  3.000
 XAT  H373  C37  C21   112.42  3.000
 XAT  H372  C37  C21   111.19  3.000
 XAT  H371  C37  C21   110.02  3.000
 XAT  H383  C38  H382  108.21  3.000
 XAT  H383  C38  H381  107.53  3.000
 XAT  H382  C38  H381  108.33  3.000
 XAT  H383  C38  C25   109.91  3.000
 XAT  H382  C38  C25   112.60  3.000
 XAT  H381  C38  C25   110.12  3.000
 XAT  H393  C39  H392  107.48  3.000
 XAT  H393  C39  H391  106.70  3.000
 XAT  H392  C39  H391  107.44  3.000
 XAT  H393  C39  C29   110.74  3.000
 XAT  H392  C39  C29   113.27  3.000
 XAT  H391  C39  C29   110.92  3.000
 XAT  H403  C40  H402  107.47  3.000
 XAT  H403  C40  H401  106.80  3.000
 XAT  H402  C40  H401  107.41  3.000
 XAT  H403  C40  C33   111.03  3.000
 XAT  H402  C40  C33   112.99  3.000
 XAT  H401  C40  C33   110.86  3.000
 XAT  H1    O23  C23   108.08  3.000
 XAT  C26   O24  C25    62.70  3.000
 XAT  H363  C36  H362  107.70  3.000
 XAT  H363  C36  H361  107.34  3.000
 XAT  H362  C36  H361  108.13  3.000
 XAT  H363  C36  C21   109.34  3.000
 XAT  H362  C36  C21   112.21  3.000
 XAT  H361  C36  C21   111.92  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
 XAT  Var_01  C4    C5   C6   C1      0.51  30.0  1
 XAT  Var_02  C5    C6   C1   C2      6.59  30.0  1
 XAT  Var_03  C6    C1   C2   C3    -38.98  30.0  1
 XAT  Var_04  C6    C5   C4   C3     23.73  30.0  1
 XAT  Var_05  C24   C25  C26  C21     0.50  30.0  1
 XAT  Var_06  C25   C26  C21  C22     6.53  30.0  1
 XAT  Var_07  C26   C21  C22  C23   -38.91  30.0  1
 XAT  Var_08  C26   C25  C24  C23    23.81  30.0  1
 XAT  Var_09  C8    C7   C6   C1   -113.50  30.0  3
 XAT  Var_10  C28   C27  C26  C21  -113.43  30.0  3
 XAT  Var_11  H161  C16  C1   C2     66.94  30.0  3
 XAT  Var_12  H171  C17  C1   C2     65.68  30.0  3
 XAT  Var_13  H181  C18  C5   C4     59.34  30.0  3
 XAT  Var_14  H361  C36  C21  C22    66.91  30.0  3
 XAT  Var_15  H371  C37  C21  C22    65.63  30.0  3
 XAT  Var_16  H381  C38  C25  C24    59.32  30.0  3
 XAT  Var_17  C9    C8   C7   C6    177.83   0.0  2
 XAT  Var_18  C29   C28  C27  C26   177.91   0.0  2
 XAT  Var_19  C11   C10  C9   C8    179.07   0.0  2
 XAT  Var_20  C13   C12  C11  C10   179.19   0.0  2
 XAT  Var_21  C15   C14  C13  C12   178.82   0.0  2
 XAT  Var_22  C34   C35  C15  C14   178.91   0.0  2
 XAT  Var_23  C31   C30  C29  C28   179.23   0.0  2
 XAT  Var_24  C33   C32  C31  C30   179.29   0.0  2
 XAT  Var_25  C35   C34  C33  C32   178.85   0.0  2
 XAT  Var_26  C10   C9   C8   C7   -178.69  30.0  2
 XAT  Var_27  C12   C11  C10  C9   -178.41  30.0  2
 XAT  Var_28  C14   C13  C12  C11  -178.82  30.0  2
 XAT  Var_29  C35   C15  C14  C13  -179.43  30.0  2
 XAT  Var_30  C33   C34  C35  C15  -179.11  30.0  2
 XAT  Var_31  C30   C29  C28  C27  -178.83  30.0  2
 XAT  Var_32  C32   C31  C30  C29  -178.50  30.0  2
 XAT  Var_33  C34   C33  C32  C31  -178.75  30.0  2
 XAT  Var_34  H191  C19  C9   C8     58.70  30.0  3
 XAT  Var_35  H201  C20  C13  C12    58.30  30.0  3
 XAT  Var_36  H391  C39  C29  C28    58.87  30.0  3
 XAT  Var_37  H401  C40  C33  C32    57.94  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
 XAT  chir_01  C3   C2   C4   O3   negativ
 XAT  chir_04  C23  C22  C24  O23  negativ
 XAT  chir_05  C5   C6   C18  O4   both
 XAT  chir_06  C6   C7   C5   C1   both
 XAT  chir_07  C25  C26  C38  O24  both
 XAT  chir_08  C26  C27  C25  C21  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
 XAT  plan-1  C32  0.020
 XAT  plan-1  C33  0.020
 XAT  plan-1  C34  0.020
 XAT  plan-1  C35  0.020
 XAT  plan-1  C40  0.020
 XAT  plan-1  H34  0.020
 XAT  plan-2  C6   0.020
 XAT  plan-2  C7   0.020
 XAT  plan-2  C8   0.020
 XAT  plan-2  C9   0.020
 XAT  plan-2  H7   0.020
 XAT  plan-2  H8   0.020
 XAT  plan-3  C8   0.020
 XAT  plan-3  C9   0.020
 XAT  plan-3  C10  0.020
 XAT  plan-3  C11  0.020
 XAT  plan-3  C19  0.020
 XAT  plan-3  H10  0.020
 XAT  plan-4  C10  0.020
 XAT  plan-4  C11  0.020
 XAT  plan-4  C12  0.020
 XAT  plan-4  C13  0.020
 XAT  plan-4  H11  0.020
 XAT  plan-4  H12  0.020
 XAT  plan-5  C12  0.020
 XAT  plan-5  C13  0.020
 XAT  plan-5  C14  0.020
 XAT  plan-5  C15  0.020
 XAT  plan-5  C20  0.020
 XAT  plan-5  H14  0.020
 XAT  plan-6  C14  0.020
 XAT  plan-6  C15  0.020
 XAT  plan-6  C34  0.020
 XAT  plan-6  C35  0.020
 XAT  plan-6  H15  0.020
 XAT  plan-6  H35  0.020
 XAT  plan-7  C26  0.020
 XAT  plan-7  C27  0.020
 XAT  plan-7  C28  0.020
 XAT  plan-7  C29  0.020
 XAT  plan-7  H27  0.020
 XAT  plan-7  H28  0.020
 XAT  plan-8  C28  0.020
 XAT  plan-8  C29  0.020
 XAT  plan-8  C30  0.020
 XAT  plan-8  C31  0.020
 XAT  plan-8  C39  0.020
 XAT  plan-8  H30  0.020
 XAT  plan-9  C30  0.020
 XAT  plan-9  C31  0.020
 XAT  plan-9  C32  0.020
 XAT  plan-9  C33  0.020
 XAT  plan-9  H31  0.020
 XAT  plan-9  H32  0.020

