# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 17:56:58 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: (2alpha,8alpha,10alpha,13alpha,15beta)-15-hydroxy-2-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy}kaur-16-ene-18,19-dioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O
#
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
 CXT  CXT  '(2alpha,8alpha,10alpha,13alpha,15beta)-15-hydroxy-2-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy}kaur-16-ene-18,19-dioic acid'  ligand  93  51  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CXT
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
 CXT  C1    C  CH1    0   0.319  -1.2784  -0.8002  -0.1649
 CXT  O1    O  O2     0  -0.493  -1.6480  -2.1105  -0.5058
 CXT  S1    S  S      0   1.577  -5.5814   1.6907  -0.0645
 CXT  C2    C  CH1    0  -0.032  -2.3373   0.1694  -0.6856
 CXT  O2    O  O2     0  -0.514  -0.0802  -0.5281  -0.7777
 CXT  S2    S  S      0   1.570  -6.4894  -2.5768  -0.7212
 CXT  C3    C  CH1    0   0.009  -3.7314  -0.2034  -0.2029
 CXT  O3    O  O2     0  -0.467  -2.0107   1.4465  -0.1675
 CXT  C4    C  CH1    0   0.022  -4.0110  -1.6805  -0.4748
 CXT  O4    O  OC2    0  -0.615  -4.6763   0.5893  -0.8903
 CXT  C5    C  CH1    0  -0.025  -2.8596  -2.5247   0.0905
 CXT  O5    O  OC2    0  -0.619  -5.2148  -2.0384   0.1762
 CXT  C6    C  CH2    0  -0.155  -3.0206  -4.0059  -0.1774
 CXT  O6    O  OS     0  -0.739  -6.5069   2.1122  -1.1128
 CXT  C7    C  C      0   0.623  -1.7801   2.4811  -0.9719
 CXT  O7    O  OS     0  -0.736  -6.1946   0.9669   1.0497
 CXT  C8    C  CH2    0  -0.594  -1.3164   3.6678  -0.1723
 CXT  O8    O  OS    -1  -0.730  -4.6447   2.7319   0.3665
 CXT  C9    C  CH1    0  -0.234  -1.0867   4.9396  -0.9813
 CXT  O9    O  OS     0  -0.721  -6.9106  -1.4614  -1.5638
 CXT  C10   C  CH3    0  -0.649  -2.4037   5.5910  -1.3893
 CXT  O10   O  OS    -1  -0.740  -5.9707  -3.7183  -1.4839
 CXT  C11   C  CH3    0  -0.663  -0.2248   5.9035  -0.1718
 CXT  O11   O  OS     0  -0.738  -7.4224  -2.9329   0.3449
 CXT  O12   O  OH1    0  -0.671  -1.9461  -4.6817   0.4345
 CXT  O13   O  O      0  -0.451  -1.8875   2.4369  -2.1707
 CXT  C21   C  CH2    0  -0.443   2.2814  -0.7245  -0.7975
 CXT  O21   O  OH1    0  -0.667   8.0485   0.9699  -1.8409
 CXT  C22   C  CH1    0   0.056   1.0725  -0.4473   0.0761
 CXT  O22   O  OC    -1  -0.616   1.4391  -0.2067   3.1761
 CXT  C23   C  CH2    0  -0.415   1.1587   0.9299   0.7007
 CXT  O23   O  O      0  -0.616   3.4864   0.5542   3.5452
 CXT  C24   C  CT     0  -0.355   2.4496   1.1859   1.4919
 CXT  O24   O  OC    -1  -0.612   1.8056   3.0212   2.8798
 CXT  C25   C  CH1    0  -0.137   3.6438   0.8630   0.5680
 CXT  O25   O  O      0  -0.605   2.8269   3.5186   0.9735
 CXT  C26   C  CH2    0  -0.418   5.0260   1.1907   1.1190
 CXT  C27   C  CH2    0  -0.415   6.0398   1.2415  -0.0111
 CXT  C28   C  CT     0  -0.119   6.1551  -0.0866  -0.7520
 CXT  C29   C  CH1    0  -0.146   4.7471  -0.6088  -1.1566
 CXT  C30   C  CT     0  -0.070   3.6281  -0.5522  -0.0634
 CXT  C31   C  CH2    0  -0.489   4.8527  -1.9689  -1.8858
 CXT  C32   C  CH2    0  -0.407   5.9114  -2.9328  -1.3469
 CXT  C33   C  CH1    0  -0.316   7.2236  -2.1991  -1.0577
 CXT  C34   C  CH2    0  -0.421   6.9684  -1.1446   0.0166
 CXT  C35   C  CH1    0   0.045   7.0035   0.0355  -2.0459
 CXT  C36   C  C      0   0.180   7.5787  -1.3554  -2.2545
 CXT  C37   C  C      0   0.450   2.4565   0.4438   2.8472
 CXT  C38   C  C      0   0.461   2.3810   2.7129   1.8160
 CXT  C39   C  CH3    0  -0.694   3.7504  -1.6731   0.9736
 CXT  C40   C  C2     0  -0.638   8.2890  -1.7301  -3.3116
 CXT  H1    H  HCH1   0   0.197  -1.2057  -0.7080   0.9338
 CXT  H2    H  HCH1   0   0.261  -2.3126   0.1631  -1.7795
 CXT  H3    H  HCH1   0   0.244  -3.7861  -0.0493   0.8830
 CXT  H4    H  HCH1   0   0.243  -4.0692  -1.8466  -1.5584
 CXT  H5    H  HCH1   0   0.225  -2.8158  -2.3692   1.1819
 CXT  H6    H  HCH2   0   0.212  -3.9828  -4.3329   0.2246
 CXT  H6A   H  HCH2   0   0.196  -3.0477  -4.1760  -1.2618
 CXT  H8    H  HCH2   0   0.269  -2.0373   3.8445   0.6309
 CXT  H8A   H  HCH2   0   0.289  -0.3865   3.3694   0.3238
 CXT  H9    H  HCH1   0   0.223  -0.5344   4.6733  -1.8877
 CXT  H10   H  HCH3   0   0.230  -3.0440   4.9043  -1.9426
 CXT  H10A  H  HCH3   0   0.211  -2.9584   5.9229  -0.5081
 CXT  H10B  H  HCH3   0   0.222  -2.2306   6.4656  -2.0184
 CXT  H11   H  HCH3   0   0.232   0.7320   5.4485   0.0938
 CXT  H11A  H  HCH3   0   0.225  -0.0225   6.8184  -0.7311
 CXT  H11B  H  HCH3   0   0.213  -0.7246   6.1888   0.7571
 CXT  HO12  H  HOH1   0   0.456  -2.1007  -5.6256   0.3400
 CXT  H21   H  HCH2   0   0.227   2.1933  -1.7317  -1.2142
 CXT  H21A  H  HCH2   0   0.211   2.2551  -0.0255  -1.6431
 CXT  HO21  H  HOH1   0   0.444   8.7230   0.8104  -2.5085
 CXT  H22   H  HCH1   0   0.216   0.9765  -1.2051   0.8590
 CXT  H23   H  HCH2   0   0.198   1.1055   1.6579  -0.1170
 CXT  H23A  H  HCH2   0   0.216   0.2990   1.1067   1.3480
 CXT  H25   H  HCH1   0   0.183   3.5040   1.5493  -0.2791
 CXT  H26   H  HCH2   0   0.212   5.0041   2.1574   1.6224
 CXT  H26A  H  HCH2   0   0.206   5.3344   0.4634   1.8706
 CXT  H27   H  HCH2   0   0.200   5.7458   2.0301  -0.7150
 CXT  H27A  H  HCH2   0   0.212   7.0200   1.5274   0.3781
 CXT  H29   H  HCH1   0   0.210   4.4006   0.1089  -1.9133
 CXT  H31   H  HCH2   0   0.242   3.8858  -2.4746  -1.9096
 CXT  H31A  H  HCH2   0   0.230   5.0874  -1.7743  -2.9368
 CXT  H32   H  HCH2   0   0.223   5.5724  -3.4241  -0.4309
 CXT  H32A  H  HCH2   0   0.228   6.0807  -3.7222  -2.0840
 CXT  H33   H  HCH1   0   0.235   8.0098  -2.9119  -0.7987
 CXT  H34   H  HCH2   0   0.230   7.9091  -0.6999   0.3559
 CXT  H34A  H  HCH2   0   0.237   6.4704  -1.5492   0.8958
 CXT  H35   H  HCH1   0   0.207   6.3826   0.3510  -2.8982
 CXT  H39   H  HCH3   0   0.227   4.6169  -1.5628   1.6205
 CXT  H39A  H  HCH3   0   0.240   2.8805  -1.7081   1.6247
 CXT  H39B  H  HCH3   0   0.224   3.8161  -2.6459   0.4851
 CXT  H40   H  H      0   0.236   8.7226  -2.7208  -3.3832
 CXT  H40A  H  H      0   0.234   8.4606  -1.0674  -4.1531

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
 CXT  O1   C1    single  1.403  0.020  1.403
 CXT  O2   C1    single  1.373  0.020  1.373
 CXT  C1   C2    single  1.527  0.020  1.527
 CXT  C1   H1    single  0.970  0.020  1.090
 CXT  O1   C5    single  1.413  0.020  1.413
 CXT  O4   S1    single  1.647  0.020  1.647
 CXT  S1   O7    deloc   1.463  0.020  1.463
 CXT  S1   O6    deloc   1.461  0.020  1.461
 CXT  S1   O8    deloc   1.465  0.020  1.465
 CXT  C2   C3    single  1.522  0.020  1.522
 CXT  C2   O3    single  1.416  0.020  1.416
 CXT  C2   H2    single  0.970  0.020  1.090
 CXT  O2   C22   single  1.437  0.020  1.437
 CXT  O11  S2    deloc   1.461  0.020  1.461
 CXT  O9   S2    deloc   1.460  0.020  1.460
 CXT  S2   O5    single  1.649  0.020  1.649
 CXT  S2   O10   deloc   1.468  0.020  1.468
 CXT  C4   C3    single  1.528  0.020  1.528
 CXT  C3   O4    single  1.412  0.020  1.412
 CXT  C3   H3    single  0.970  0.020  1.090
 CXT  O3   C7    single  1.331  0.020  1.331
 CXT  C5   C4    single  1.536  0.020  1.536
 CXT  C4   O5    single  1.415  0.020  1.415
 CXT  C4   H4    single  0.970  0.020  1.090
 CXT  C6   C5    single  1.514  0.020  1.514
 CXT  C5   H5    single  0.970  0.020  1.090
 CXT  O12  C6    single  1.409  0.020  1.409
 CXT  C6   H6    single  0.970  0.020  1.090
 CXT  C6   H6A   single  0.970  0.020  1.090
 CXT  O13  C7    double  1.204  0.020  1.204
 CXT  C7   C8    single  1.504  0.020  1.504
 CXT  C9   C8    single  1.525  0.020  1.525
 CXT  C8   H8    single  0.970  0.020  1.090
 CXT  C8   H8A   single  0.970  0.020  1.090
 CXT  C11  C9    single  1.526  0.020  1.526
 CXT  C9   C10   single  1.525  0.020  1.525
 CXT  C9   H9    single  0.970  0.020  1.090
 CXT  C10  H10   single  0.970  0.020  1.090
 CXT  C10  H10A  single  0.970  0.020  1.090
 CXT  C10  H10B  single  0.970  0.020  1.090
 CXT  C11  H11   single  0.970  0.020  1.090
 CXT  C11  H11A  single  0.970  0.020  1.090
 CXT  C11  H11B  single  0.970  0.020  1.090
 CXT  O12  HO12  single  0.850  0.020  0.980
 CXT  C30  C21   single  1.543  0.020  1.543
 CXT  C21  C22   single  1.517  0.020  1.517
 CXT  C21  H21   single  0.970  0.020  1.090
 CXT  C21  H21A  single  0.970  0.020  1.090
 CXT  C35  O21   single  1.417  0.020  1.417
 CXT  O21  HO21  single  0.850  0.020  0.980
 CXT  C22  C23   single  1.515  0.020  1.515
 CXT  C22  H22   single  0.970  0.020  1.090
 CXT  C37  O22   deloc   1.252  0.020  1.252
 CXT  C23  C24   single  1.536  0.020  1.536
 CXT  C23  H23   single  0.970  0.020  1.090
 CXT  C23  H23A  single  0.970  0.020  1.090
 CXT  O23  C37   deloc   1.249  0.020  1.249
 CXT  C25  C24   single  1.544  0.020  1.544
 CXT  C24  C37   single  1.545  0.020  1.545
 CXT  C24  C38   single  1.563  0.020  1.563
 CXT  C38  O24   deloc   1.248  0.020  1.248
 CXT  C30  C25   single  1.550  0.020  1.550
 CXT  C25  C26   single  1.524  0.020  1.524
 CXT  C25  H25   single  0.970  0.020  1.090
 CXT  C38  O25   deloc   1.248  0.020  1.248
 CXT  C27  C26   single  1.519  0.020  1.519
 CXT  C26  H26   single  0.970  0.020  1.090
 CXT  C26  H26A  single  0.970  0.020  1.090
 CXT  C28  C27   single  1.525  0.020  1.525
 CXT  C27  H27   single  0.970  0.020  1.090
 CXT  C27  H27A  single  0.970  0.020  1.090
 CXT  C34  C28   single  1.540  0.020  1.540
 CXT  C35  C28   single  1.552  0.020  1.552
 CXT  C29  C28   single  1.555  0.020  1.555
 CXT  C31  C29   single  1.547  0.020  1.547
 CXT  C29  C30   single  1.565  0.020  1.565
 CXT  C29  H29   single  0.970  0.020  1.090
 CXT  C39  C30   single  1.532  0.020  1.532
 CXT  C32  C31   single  1.530  0.020  1.530
 CXT  C31  H31   single  0.970  0.020  1.090
 CXT  C31  H31A  single  0.970  0.020  1.090
 CXT  C32  C33   single  1.531  0.020  1.531
 CXT  C32  H32   single  0.970  0.020  1.090
 CXT  C32  H32A  single  0.970  0.020  1.090
 CXT  C33  C36   single  1.507  0.020  1.507
 CXT  C33  C34   single  1.527  0.020  1.527
 CXT  C33  H33   single  0.970  0.020  1.090
 CXT  C34  H34   single  0.970  0.020  1.090
 CXT  C34  H34A  single  0.970  0.020  1.090
 CXT  C36  C35   single  1.520  0.020  1.520
 CXT  C35  H35   single  0.970  0.020  1.090
 CXT  C40  C36   double  1.328  0.020  1.328
 CXT  C39  H39   single  0.970  0.020  1.090
 CXT  C39  H39A  single  0.970  0.020  1.090
 CXT  C39  H39B  single  0.970  0.020  1.090
 CXT  C40  H40   single  0.930  0.020  1.080
 CXT  C40  H40A  single  0.930  0.020  1.080

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
 CXT  H1    C1   O2    111.70  3.000
 CXT  H1    C1   C2    109.37  3.000
 CXT  O2    C1   C2    109.09  3.000
 CXT  H1    C1   O1    109.68  3.000
 CXT  C2    C1   O1    109.11  3.000
 CXT  O2    C1   O1    107.84  3.000
 CXT  C5    O1   C1    113.39  3.000
 CXT  O8    S1   O7    113.29  3.000
 CXT  O8    S1   O6    114.27  3.000
 CXT  O7    S1   O6    115.07  3.000
 CXT  O8    S1   O4    105.74  3.000
 CXT  O6    S1   O4    100.45  3.000
 CXT  O7    S1   O4    106.33  3.000
 CXT  H2    C2   O3    111.45  3.000
 CXT  H2    C2   C3    109.66  3.000
 CXT  O3    C2   C3    108.42  3.000
 CXT  H2    C2   C1    108.76  3.000
 CXT  O3    C2   C1    106.73  3.000
 CXT  C3    C2   C1    111.81  3.000
 CXT  C22   O2   C1    116.49  3.000
 CXT  O11   S2   O10   114.54  3.000
 CXT  O10   S2   O9    113.35  3.000
 CXT  O11   S2   O9    115.04  3.000
 CXT  O10   S2   O5    105.28  3.000
 CXT  O9    S2   O5    106.72  3.000
 CXT  O11   S2   O5    100.14  3.000
 CXT  H3    C3   O4    111.68  3.000
 CXT  H3    C3   C4    107.61  3.000
 CXT  O4    C3   C4    109.49  3.000
 CXT  H3    C3   C2    108.97  3.000
 CXT  O4    C3   C2    108.73  3.000
 CXT  C4    C3   C2    110.37  3.000
 CXT  C7    O3   C2    121.33  3.000
 CXT  H4    C4   O5    111.77  3.000
 CXT  H4    C4   C5    108.66  3.000
 CXT  O5    C4   C5    109.24  3.000
 CXT  H4    C4   C3    109.37  3.000
 CXT  O5    C4   C3    108.57  3.000
 CXT  C5    C4   C3    109.20  3.000
 CXT  C3    O4   S1    119.93  3.000
 CXT  H5    C5   C6    108.49  3.000
 CXT  H5    C5   C4    108.45  3.000
 CXT  C6    C5   C4    113.14  3.000
 CXT  H5    C5   O1    110.01  3.000
 CXT  C6    C5   O1    107.66  3.000
 CXT  C4    C5   O1    109.06  3.000
 CXT  C4    O5   S2    119.33  3.000
 CXT  H6A   C6   H6    107.17  3.000
 CXT  H6A   C6   O12   111.93  3.000
 CXT  H6    C6   O12   111.59  3.000
 CXT  H6A   C6   C5    109.21  3.000
 CXT  H6    C6   C5    108.74  3.000
 CXT  O12   C6   C5    108.14  3.000
 CXT  O13   C7   C8    125.84  3.000
 CXT  C8    C7   O3    110.21  3.000
 CXT  O13   C7   O3    123.89  3.000
 CXT  H8A   C8   H8    105.72  3.000
 CXT  H8A   C8   C9    109.85  3.000
 CXT  H8    C8   C9    110.74  3.000
 CXT  H8A   C8   C7    106.72  3.000
 CXT  H8    C8   C7    108.34  3.000
 CXT  C9    C8   C7    114.99  3.000
 CXT  H9    C9   C11   107.94  3.000
 CXT  H9    C9   C10   108.55  3.000
 CXT  C11   C9   C10   111.10  3.000
 CXT  H9    C9   C8    108.22  3.000
 CXT  C10   C9   C8    111.60  3.000
 CXT  C11   C9   C8    109.31  3.000
 CXT  H10B  C10  H10A  107.58  3.000
 CXT  H10B  C10  H10   107.79  3.000
 CXT  H10A  C10  H10   107.61  3.000
 CXT  H10B  C10  C9    111.08  3.000
 CXT  H10A  C10  C9    110.63  3.000
 CXT  H10   C10  C9    111.97  3.000
 CXT  H11B  C11  H11A  107.56  3.000
 CXT  H11B  C11  H11   107.62  3.000
 CXT  H11A  C11  H11   108.15  3.000
 CXT  H11B  C11  C9    110.95  3.000
 CXT  H11A  C11  C9    111.26  3.000
 CXT  H11   C11  C9    111.14  3.000
 CXT  HO12  O12  C6    107.80  3.000
 CXT  H21A  C21  H21   106.92  3.000
 CXT  H21A  C21  C30   108.43  3.000
 CXT  H21   C21  C30   110.75  3.000
 CXT  H21A  C21  C22   107.95  3.000
 CXT  H21   C21  C22   108.88  3.000
 CXT  C30   C21  C22   113.64  3.000
 CXT  HO21  O21  C35   107.89  3.000
 CXT  H22   C22  C23   109.86  3.000
 CXT  H22   C22  C21   110.82  3.000
 CXT  C23   C22  C21   110.99  3.000
 CXT  H22   C22  O2    108.42  3.000
 CXT  C23   C22  O2    109.99  3.000
 CXT  C21   C22  O2    106.67  3.000
 CXT  H23A  C23  H23   107.27  3.000
 CXT  H23A  C23  C24   109.26  3.000
 CXT  H23   C23  C24   108.33  3.000
 CXT  H23A  C23  C22   110.32  3.000
 CXT  H23   C23  C22   107.07  3.000
 CXT  C24   C23  C22   114.32  3.000
 CXT  C38   C24  C37   106.72  3.000
 CXT  C38   C24  C25   111.25  3.000
 CXT  C37   C24  C25   114.90  3.000
 CXT  C38   C24  C23   103.46  3.000
 CXT  C37   C24  C23   112.06  3.000
 CXT  C25   C24  C23   107.88  3.000
 CXT  H25   C25  C30   104.77  3.000
 CXT  H25   C25  C26   105.06  3.000
 CXT  C30   C25  C26   110.66  3.000
 CXT  H25   C25  C24   103.43  3.000
 CXT  C26   C25  C24   116.12  3.000
 CXT  C30   C25  C24   115.27  3.000
 CXT  H26A  C26  H26   106.19  3.000
 CXT  H26A  C26  C27   110.27  3.000
 CXT  H26   C26  C27   109.10  3.000
 CXT  H26A  C26  C25   111.25  3.000
 CXT  H26   C26  C25   109.84  3.000
 CXT  C27   C26  C25   110.10  3.000
 CXT  H27A  C27  H27   106.31  3.000
 CXT  H27A  C27  C28   109.45  3.000
 CXT  H27   C27  C28   109.54  3.000
 CXT  H27A  C27  C26   110.03  3.000
 CXT  H27   C27  C26   108.82  3.000
 CXT  C28   C27  C26   112.50  3.000
 CXT  C35   C28  C34   100.45  3.000
 CXT  C35   C28  C29   107.72  3.000
 CXT  C34   C28  C29   112.16  3.000
 CXT  C29   C28  C27   110.51  3.000
 CXT  C35   C28  C27   112.20  3.000
 CXT  C34   C28  C27   113.31  3.000
 CXT  H29   C29  C31   105.73  3.000
 CXT  H29   C29  C30   103.40  3.000
 CXT  C31   C29  C30   114.19  3.000
 CXT  H29   C29  C28   104.20  3.000
 CXT  C30   C29  C28   116.96  3.000
 CXT  C31   C29  C28   110.86  3.000
 CXT  C39   C30  C29   112.91  3.000
 CXT  C39   C30  C25   113.05  3.000
 CXT  C29   C30  C25   108.08  3.000
 CXT  C39   C30  C21   108.05  3.000
 CXT  C29   C30  C21   106.71  3.000
 CXT  C25   C30  C21   107.73  3.000
 CXT  H31A  C31  H31   104.56  3.000
 CXT  H31A  C31  C32   107.58  3.000
 CXT  H31   C31  C32   109.19  3.000
 CXT  H31A  C31  C29   108.12  3.000
 CXT  H31   C31  C29   110.93  3.000
 CXT  C32   C31  C29   115.80  3.000
 CXT  H32A  C32  H32   106.76  3.000
 CXT  H32A  C32  C33   109.91  3.000
 CXT  H32   C32  C33   108.84  3.000
 CXT  H32A  C32  C31   108.94  3.000
 CXT  H32   C32  C31   111.33  3.000
 CXT  C33   C32  C31   110.96  3.000
 CXT  H33   C33  C36   112.59  3.000
 CXT  H33   C33  C34   113.84  3.000
 CXT  C36   C33  C34   102.21  3.000
 CXT  H33   C33  C32   110.43  3.000
 CXT  C34   C33  C32   108.70  3.000
 CXT  C36   C33  C32   108.68  3.000
 CXT  H34A  C34  H34   107.09  3.000
 CXT  H34A  C34  C33   112.84  3.000
 CXT  H34   C34  C33   110.80  3.000
 CXT  H34A  C34  C28   114.64  3.000
 CXT  H34   C34  C28   109.24  3.000
 CXT  C33   C34  C28   102.22  3.000
 CXT  H35   C35  C36   111.69  3.000
 CXT  H35   C35  C28   111.08  3.000
 CXT  C36   C35  C28   104.44  3.000
 CXT  H35   C35  O21   109.82  3.000
 CXT  C36   C35  O21   110.15  3.000
 CXT  C28   C35  O21   109.54  3.000
 CXT  C40   C36  C35   124.77  3.000
 CXT  C40   C36  C33   126.91  3.000
 CXT  C35   C36  C33   108.32  3.000
 CXT  C24   C37  O23   116.83  3.000
 CXT  C24   C37  O22   118.46  3.000
 CXT  O23   C37  O22   124.70  3.000
 CXT  O25   C38  O24   125.49  3.000
 CXT  O25   C38  C24   118.37  3.000
 CXT  O24   C38  C24   116.00  3.000
 CXT  H39B  C39  H39A  106.73  3.000
 CXT  H39B  C39  H39   108.00  3.000
 CXT  H39A  C39  H39   106.54  3.000
 CXT  H39B  C39  C30   110.74  3.000
 CXT  H39A  C39  C30   111.41  3.000
 CXT  H39   C39  C30   113.10  3.000
 CXT  H40A  C40  H40   116.35  3.000
 CXT  H40A  C40  C36   122.00  3.000
 CXT  H40   C40  C36   121.65  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
 CXT  Var_01  C25  C24  C23  C22    53.21  30.0  1
 CXT  Var_02  C28  C27  C26  C25   -60.60  30.0  1
 CXT  Var_03  C33  C32  C31  C29   -43.73  30.0  1
 CXT  Var_04  C23  C24  C37  O22    -3.11  30.0  2
 CXT  Var_05  O24  C38  C24  C23    89.39  30.0  3
 CXT  Var_06  H40  C40  C36  C33    -2.27  30.0  2
 CXT  Var_07  O13  C7   O3   C2      3.52  30.0  3
 CXT  Var_08  O7   S1   O4   C3    -52.33  30.0  3
 CXT  Var_09  O11  S2   O5   C4    174.94  30.0  2
 CXT  Var_10  C9   C8   C7   O3   -177.07  30.0  3
 CXT  Var_11  C11  C9   C8   C7   -162.33  30.0  1
 CXT  Var_12  H11  C11  C9   C8     58.20  30.0  3
 CXT  Var_13  H10  C10  C9   C8    -55.98  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
 CXT  chir_01  C1   O1   O2   C2   negativ
 CXT  chir_02  C2   O3   C3   C1   positiv
 CXT  chir_03  C3   O4   C4   C2   negativ
 CXT  chir_04  C4   O5   C3   C5   negativ
 CXT  chir_05  C5   O1   C4   C6   negativ
 CXT  chir_06  C22  O2   C21  C23  negativ
 CXT  chir_07  C25  C24  C30  C26  positiv
 CXT  chir_08  C28  C29  C34  C27  positiv
 CXT  chir_09  C29  C30  C31  C28  positiv
 CXT  chir_10  C30  C29  C25  C21  negativ
 CXT  chir_11  C33  C34  C36  C32  positiv
 CXT  chir_12  C35  O21  C36  C28  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
 CXT  plan-1  O22  0.020
 CXT  plan-1  O23  0.020
 CXT  plan-1  C24  0.020
 CXT  plan-1  C37  0.020
 CXT  plan-2  C24  0.020
 CXT  plan-2  O24  0.020
 CXT  plan-2  O25  0.020
 CXT  plan-2  C38  0.020
 CXT  plan-3  O3   0.020
 CXT  plan-3  C7   0.020
 CXT  plan-3  C8   0.020
 CXT  plan-3  O13  0.020

