#
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
TXL      TXL 'TAXOTERE                            ' non-polymer       111  58 .
#
data_comp_TXL
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 TXL           O14    O    O         0.000      0.000    0.000    0.000
 TXL           C42    C    C         0.000      0.433    1.129   -0.114
 TXL           C43    C    CH3       0.000      1.945    1.139   -0.126
 TXL           H433   H    H         0.000      2.291    1.553   -1.038
 TXL           H432   H    H         0.000      2.303    1.724    0.683
 TXL           H431   H    H         0.000      2.308    0.148   -0.030
 TXL           O3     O    O2        0.000     -0.475    2.257   -0.280
 TXL           C4     C    CT        0.000     -1.882    2.445   -0.219
 TXL           C3     C    CH1       0.000     -2.313    3.824    0.095
 TXL           H3     H    H         0.000     -1.711    3.995    0.998
 TXL           C2     C    CH1       0.000     -1.606    4.749   -0.841
 TXL           H2     H    H         0.000     -2.434    5.434   -1.070
 TXL           O2     O    O2        0.000     -1.496    4.115   -2.069
 TXL           C35    C    C         0.000     -2.057    4.846   -3.208
 TXL           C36    C    CR6       0.000     -1.914    4.202   -4.546
 TXL           C37    C    CR16      0.000     -2.374    4.866   -5.682
 TXL           H37    H    H         0.000     -2.836    5.841   -5.591
 TXL           C38    C    CR16      0.000     -2.236    4.273   -6.932
 TXL           H38    H    H         0.000     -2.597    4.786   -7.815
 TXL           C39    C    CR16      0.000     -1.640    3.029   -7.053
 TXL           H39    H    H         0.000     -1.535    2.568   -8.027
 TXL           C40    C    CR16      0.000     -1.180    2.380   -5.921
 TXL           H40    H    H         0.000     -0.712    1.408   -6.013
 TXL           C41    C    CR16      0.000     -1.312    2.963   -4.671
 TXL           H41    H    H         0.000     -0.944    2.448   -3.792
 TXL           O13    O    O         0.000     -2.584    5.943   -3.273
 TXL           C1     C    CT        0.000     -0.499    5.776   -0.595
 TXL           O1     O    OH1       0.000     -0.094    6.300   -1.893
 TXL           HO1    H    H         0.000      0.233    5.578   -2.451
 TXL           C5     C    CH1       0.000     -2.130    1.642    1.074
 TXL           H5     H    H         0.000     -1.232    1.408    1.663
 TXL           O4     O    O2        0.000     -2.658    0.534    0.260
 TXL           C20    C    CH2       0.000     -2.542    1.256   -1.026
 TXL           H202   H    H         0.000     -3.449    1.610   -1.520
 TXL           H201   H    H         0.000     -1.839    0.891   -1.778
 TXL           C6     C    CH2       0.000     -3.299    2.210    1.865
 TXL           H6_1   H    H         0.000     -2.855    2.834    2.644
 TXL           H6_2   H    H         0.000     -3.791    1.351    2.326
 TXL           C7     C    CH1       0.000     -4.327    3.027    1.080
 TXL           H7     H    H         0.000     -5.203    3.248    1.705
 TXL           O5     O    OH1       0.000     -4.705    2.240   -0.058
 TXL           HO5    H    H         0.000     -5.089    1.404    0.241
 TXL           C8     C    CT        0.000     -3.676    4.297    0.617
 TXL           C19    C    CH3       0.000     -4.534    4.849   -0.484
 TXL           H193   H    H         0.000     -5.538    4.563   -0.319
 TXL           H192   H    H         0.000     -4.459    5.904   -0.488
 TXL           H191   H    H         0.000     -4.200    4.464   -1.411
 TXL           C9     C    C         0.000     -3.774    5.294    1.785
 TXL           O6     O    O         0.000     -4.698    5.183    2.603
 TXL           C10    C    CH1       0.000     -2.941    6.524    1.998
 TXL           H10    H    H         0.000     -2.866    6.698    3.081
 TXL           O7     O    OH1       0.000     -3.594    7.656    1.415
 TXL           HO7    H    H         0.000     -4.472    7.758    1.807
 TXL           C11    C    C         0.000     -1.561    6.285    1.475
 TXL           C15    C    CT        0.000     -1.106    6.854    0.145
 TXL           C17    C    CH3       0.000     -2.239    7.466   -0.671
 TXL           H173   H    H         0.000     -1.834    8.084   -1.429
 TXL           H172   H    H         0.000     -2.812    6.693   -1.115
 TXL           H171   H    H         0.000     -2.859    8.044   -0.037
 TXL           C16    C    CH3       0.000     -0.182    8.050    0.359
 TXL           H163   H    H         0.000      0.023    8.509   -0.573
 TXL           H162   H    H         0.000     -0.652    8.749    1.001
 TXL           H161   H    H         0.000      0.725    7.722    0.797
 TXL           C12    C    C         0.000     -0.758    5.430    2.118
 TXL           C18    C    CH3       0.000     -1.191    4.829    3.416
 TXL           H183   H    H         0.000     -1.376    5.600    4.117
 TXL           H182   H    H         0.000     -2.076    4.268    3.266
 TXL           H181   H    H         0.000     -0.427    4.194    3.782
 TXL           C13    C    CH1       0.000      0.597    5.119    1.584
 TXL           H13    H    H         0.000      1.320    5.858    1.956
 TXL           C14    C    CH2       0.000      0.623    5.098    0.068
 TXL           H142   H    H         0.000      0.638    4.046   -0.223
 TXL           H141   H    H         0.000      1.562    5.571   -0.228
 TXL           O8     O    O2        0.000      1.004    3.810    1.973
 TXL           C21    C    C         0.000      1.723    3.815    3.234
 TXL           O9     O    O         0.000      1.972    4.874    3.803
 TXL           C22    C    CH1       0.000      2.185    2.563    3.910
 TXL           H22    H    H         0.000      1.328    1.888    4.043
 TXL           O10    O    OH1       0.000      2.700    2.922    5.190
 TXL           HO0    H    H         0.000      3.438    3.536    5.078
 TXL           C23    C    CH1       0.000      3.216    1.885    3.061
 TXL           H23    H    H         0.000      2.717    1.654    2.110
 TXL           N1     N    NH1       0.000      4.315    2.742    2.727
 TXL           HN1    H    H         0.000      4.602    3.443    3.395
 TXL           C30    C    C         0.000      4.968    2.652    1.586
 TXL           O12    O    O2        0.000      6.081    3.579    1.380
 TXL           C31    C    CT        0.000      6.846    3.574    0.168
 TXL           C34    C    CH3       0.000      5.939    3.939   -0.998
 TXL           H343   H    H         0.000      6.500    3.937   -1.896
 TXL           H342   H    H         0.000      5.155    3.231   -1.070
 TXL           H341   H    H         0.000      5.530    4.903   -0.839
 TXL           C33    C    CH3       0.000      7.497    2.210   -0.010
 TXL           H333   H    H         0.000      6.746    1.465   -0.062
 TXL           H332   H    H         0.000      8.064    2.203   -0.905
 TXL           H331   H    H         0.000      8.134    2.012    0.813
 TXL           C32    C    CH3       0.000      7.949    4.636    0.282
 TXL           H323   H    H         0.000      7.510    5.590    0.428
 TXL           H322   H    H         0.000      8.577    4.409    1.105
 TXL           H321   H    H         0.000      8.525    4.647   -0.607
 TXL           O11    O    O         0.000      4.696    1.831    0.739
 TXL           C24    C    CR6       0.000      3.653    0.612    3.599
 TXL           C25    C    CR16      0.000      3.455   -0.610    2.972
 TXL           H25    H    H         0.000      2.942   -0.649    2.019
 TXL           C26    C    CR16      0.000      3.912   -1.788    3.561
 TXL           H26    H    H         0.000      3.744   -2.730    3.054
 TXL           C27    C    CR16      0.000      4.569   -1.786    4.769
 TXL           H27    H    H         0.000      4.915   -2.707    5.222
 TXL           C28    C    CR16      0.000      4.770   -0.577    5.377
 TXL           H28    H    H         0.000      5.284   -0.539    6.330
 TXL           C29    C    CR16      0.000      4.329    0.594    4.796
 TXL           H29    H    H         0.000      4.522    1.532    5.301
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 TXL      O14    n/a    C42    START
 TXL      C42    O14    O3     .
 TXL      C43    C42    H431   .
 TXL      H433   C43    .      .
 TXL      H432   C43    .      .
 TXL      H431   C43    .      .
 TXL      O3     C42    C4     .
 TXL      C4     O3     C5     .
 TXL      C3     C4     C2     .
 TXL      H3     C3     .      .
 TXL      C2     C3     C1     .
 TXL      H2     C2     .      .
 TXL      O2     C2     C35    .
 TXL      C35    O2     O13    .
 TXL      C36    C35    C37    .
 TXL      C37    C36    C38    .
 TXL      H37    C37    .      .
 TXL      C38    C37    C39    .
 TXL      H38    C38    .      .
 TXL      C39    C38    C40    .
 TXL      H39    C39    .      .
 TXL      C40    C39    C41    .
 TXL      H40    C40    .      .
 TXL      C41    C40    H41    .
 TXL      H41    C41    .      .
 TXL      O13    C35    .      .
 TXL      C1     C2     O1     .
 TXL      O1     C1     HO1    .
 TXL      HO1    O1     .      .
 TXL      C5     C4     C6     .
 TXL      H5     C5     .      .
 TXL      O4     C5     C20    .
 TXL      C20    O4     H201   .
 TXL      H202   C20    .      .
 TXL      H201   C20    .      .
 TXL      C6     C5     C7     .
 TXL      H6_1   C6     .      .
 TXL      H6_2   C6     .      .
 TXL      C7     C6     C8     .
 TXL      H7     C7     .      .
 TXL      O5     C7     HO5    .
 TXL      HO5    O5     .      .
 TXL      C8     C7     C9     .
 TXL      C19    C8     H191   .
 TXL      H193   C19    .      .
 TXL      H192   C19    .      .
 TXL      H191   C19    .      .
 TXL      C9     C8     C10    .
 TXL      O6     C9     .      .
 TXL      C10    C9     C11    .
 TXL      H10    C10    .      .
 TXL      O7     C10    HO7    .
 TXL      HO7    O7     .      .
 TXL      C11    C10    C12    .
 TXL      C15    C11    C16    .
 TXL      C17    C15    H171   .
 TXL      H173   C17    .      .
 TXL      H172   C17    .      .
 TXL      H171   C17    .      .
 TXL      C16    C15    H161   .
 TXL      H163   C16    .      .
 TXL      H162   C16    .      .
 TXL      H161   C16    .      .
 TXL      C12    C11    C13    .
 TXL      C18    C12    H181   .
 TXL      H183   C18    .      .
 TXL      H182   C18    .      .
 TXL      H181   C18    .      .
 TXL      C13    C12    O8     .
 TXL      H13    C13    .      .
 TXL      C14    C13    H141   .
 TXL      H142   C14    .      .
 TXL      H141   C14    .      .
 TXL      O8     C13    C21    .
 TXL      C21    O8     C22    .
 TXL      O9     C21    .      .
 TXL      C22    C21    C23    .
 TXL      H22    C22    .      .
 TXL      O10    C22    HO0    .
 TXL      HO0    O10    .      .
 TXL      C23    C22    C24    .
 TXL      H23    C23    .      .
 TXL      N1     C23    C30    .
 TXL      HN1    N1     .      .
 TXL      C30    N1     O11    .
 TXL      O12    C30    C31    .
 TXL      C31    O12    C32    .
 TXL      C34    C31    H341   .
 TXL      H343   C34    .      .
 TXL      H342   C34    .      .
 TXL      H341   C34    .      .
 TXL      C33    C31    H331   .
 TXL      H333   C33    .      .
 TXL      H332   C33    .      .
 TXL      H331   C33    .      .
 TXL      C32    C31    H321   .
 TXL      H323   C32    .      .
 TXL      H322   C32    .      .
 TXL      H321   C32    .      .
 TXL      O11    C30    .      .
 TXL      C24    C23    C25    .
 TXL      C25    C24    C26    .
 TXL      H25    C25    .      .
 TXL      C26    C25    C27    .
 TXL      H26    C26    .      .
 TXL      C27    C26    C28    .
 TXL      H27    C27    .      .
 TXL      C28    C27    C29    .
 TXL      H28    C28    .      .
 TXL      C29    C28    H29    .
 TXL      H29    C29    .      END
 TXL      C1     C14    .    ADD
 TXL      C1     C15    .    ADD
 TXL      C3     C8     .    ADD
 TXL      C4     C20    .    ADD
 TXL      C24    C29    .    ADD
 TXL      C36    C41    .    ADD
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
 TXL      C1     C2        single      1.524    0.020
 TXL      C1     C14       single      1.524    0.020
 TXL      C1     C15       single      1.524    0.020
 TXL      O1     C1        single      1.432    0.020
 TXL      C2     C3        single      1.524    0.020
 TXL      O2     C2        single      1.426    0.020
 TXL      H2     C2        single      1.099    0.020
 TXL      C3     C4        single      1.524    0.020
 TXL      C3     C8        single      1.524    0.020
 TXL      H3     C3        single      1.099    0.020
 TXL      C5     C4        single      1.524    0.020
 TXL      C4     C20       single      1.524    0.020
 TXL      C4     O3        single      1.426    0.020
 TXL      C6     C5        single      1.524    0.020
 TXL      O4     C5        single      1.426    0.020
 TXL      H5     C5        single      1.099    0.020
 TXL      C7     C6        single      1.524    0.020
 TXL      H6_1   C6        single      1.092    0.020
 TXL      H6_2   C6        single      1.092    0.020
 TXL      C8     C7        single      1.524    0.020
 TXL      O5     C7        single      1.432    0.020
 TXL      H7     C7        single      1.099    0.020
 TXL      C9     C8        single      1.507    0.020
 TXL      C19    C8        single      1.524    0.020
 TXL      C10    C9        single      1.500    0.020
 TXL      O6     C9        double      1.220    0.020
 TXL      C11    C10       single      1.500    0.020
 TXL      O7     C10       single      1.432    0.020
 TXL      H10    C10       single      1.099    0.020
 TXL      C12    C11       double      1.330    0.020
 TXL      C15    C11       single      1.507    0.020
 TXL      C13    C12       single      1.500    0.020
 TXL      C18    C12       single      1.500    0.020
 TXL      C14    C13       single      1.524    0.020
 TXL      O8     C13       single      1.426    0.020
 TXL      H13    C13       single      1.099    0.020
 TXL      H141   C14       single      1.092    0.020
 TXL      H142   C14       single      1.092    0.020
 TXL      C16    C15       single      1.524    0.020
 TXL      C17    C15       single      1.524    0.020
 TXL      H161   C16       single      1.059    0.020
 TXL      H162   C16       single      1.059    0.020
 TXL      H163   C16       single      1.059    0.020
 TXL      H171   C17       single      1.059    0.020
 TXL      H172   C17       single      1.059    0.020
 TXL      H173   C17       single      1.059    0.020
 TXL      H181   C18       single      1.059    0.020
 TXL      H182   C18       single      1.059    0.020
 TXL      H183   C18       single      1.059    0.020
 TXL      H191   C19       single      1.059    0.020
 TXL      H192   C19       single      1.059    0.020
 TXL      H193   C19       single      1.059    0.020
 TXL      C20    O4        single      1.426    0.020
 TXL      H201   C20       single      1.092    0.020
 TXL      H202   C20       single      1.092    0.020
 TXL      HO1    O1        single      0.967    0.020
 TXL      C35    O2        single      1.454    0.020
 TXL      O3     C42       single      1.454    0.020
 TXL      HO5    O5        single      0.967    0.020
 TXL      HO7    O7        single      0.967    0.020
 TXL      C21    O8        single      1.454    0.020
 TXL      O9     C21       double      1.220    0.020
 TXL      C22    C21       single      1.500    0.020
 TXL      O10    C22       single      1.432    0.020
 TXL      C23    C22       single      1.524    0.020
 TXL      H22    C22       single      1.099    0.020
 TXL      HO0    O10       single      0.967    0.020
 TXL      C24    C23       single      1.480    0.020
 TXL      N1     C23       single      1.450    0.020
 TXL      H23    C23       single      1.099    0.020
 TXL      C25    C24       single      1.390    0.020
 TXL      C24    C29       double      1.390    0.020
 TXL      C26    C25       double      1.390    0.020
 TXL      H25    C25       single      1.083    0.020
 TXL      C27    C26       single      1.390    0.020
 TXL      H26    C26       single      1.083    0.020
 TXL      C28    C27       double      1.390    0.020
 TXL      H27    C27       single      1.083    0.020
 TXL      C29    C28       single      1.390    0.020
 TXL      H28    C28       single      1.083    0.020
 TXL      H29    C29       single      1.083    0.020
 TXL      C30    N1        single      1.330    0.020
 TXL      HN1    N1        single      1.010    0.020
 TXL      O11    C30       double      1.220    0.020
 TXL      O12    C30       single      1.454    0.020
 TXL      C31    O12       single      1.426    0.020
 TXL      C32    C31       single      1.524    0.020
 TXL      C33    C31       single      1.524    0.020
 TXL      C34    C31       single      1.524    0.020
 TXL      H321   C32       single      1.059    0.020
 TXL      H322   C32       single      1.059    0.020
 TXL      H323   C32       single      1.059    0.020
 TXL      H331   C33       single      1.059    0.020
 TXL      H332   C33       single      1.059    0.020
 TXL      H333   C33       single      1.059    0.020
 TXL      H341   C34       single      1.059    0.020
 TXL      H342   C34       single      1.059    0.020
 TXL      H343   C34       single      1.059    0.020
 TXL      O13    C35       double      1.220    0.020
 TXL      C36    C35       single      1.500    0.020
 TXL      C37    C36       double      1.390    0.020
 TXL      C36    C41       single      1.390    0.020
 TXL      C38    C37       single      1.390    0.020
 TXL      H37    C37       single      1.083    0.020
 TXL      C39    C38       double      1.390    0.020
 TXL      H38    C38       single      1.083    0.020
 TXL      C40    C39       single      1.390    0.020
 TXL      H39    C39       single      1.083    0.020
 TXL      C41    C40       double      1.390    0.020
 TXL      H40    C40       single      1.083    0.020
 TXL      H41    C41       single      1.083    0.020
 TXL      C42    O14       double      1.220    0.020
 TXL      C43    C42       single      1.500    0.020
 TXL      H431   C43       single      1.059    0.020
 TXL      H432   C43       single      1.059    0.020
 TXL      H433   C43       single      1.059    0.020
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
 TXL      O14    C42    C43     123.000    3.000
 TXL      O14    C42    O3      119.000    3.000
 TXL      C43    C42    O3      120.000    3.000
 TXL      C42    C43    H433    109.470    3.000
 TXL      C42    C43    H432    109.470    3.000
 TXL      C42    C43    H431    109.470    3.000
 TXL      H433   C43    H432    109.470    3.000
 TXL      H433   C43    H431    109.470    3.000
 TXL      H432   C43    H431    109.470    3.000
 TXL      C42    O3     C4      120.000    3.000
 TXL      O3     C4     C3      109.470    3.000
 TXL      O3     C4     C5      109.470    3.000
 TXL      O3     C4     C20     109.470    3.000
 TXL      C3     C4     C5      111.000    3.000
 TXL      C3     C4     C20     111.000    3.000
 TXL      C5     C4     C20     111.000    3.000
 TXL      C4     C3     H3      108.340    3.000
 TXL      C4     C3     C2      111.000    3.000
 TXL      C4     C3     C8      109.500    3.000
 TXL      H3     C3     C2      108.340    3.000
 TXL      H3     C3     C8      108.340    3.000
 TXL      C2     C3     C8      111.000    3.000
 TXL      C3     C2     H2      108.340    3.000
 TXL      C3     C2     O2      109.470    3.000
 TXL      C3     C2     C1      111.000    3.000
 TXL      H2     C2     O2      109.470    3.000
 TXL      H2     C2     C1      108.340    3.000
 TXL      O2     C2     C1      109.470    3.000
 TXL      C2     O2     C35     111.800    3.000
 TXL      O2     C35    C36     120.000    3.000
 TXL      O2     C35    O13     119.000    3.000
 TXL      C36    C35    O13     120.500    3.000
 TXL      C35    C36    C37     120.000    3.000
 TXL      C35    C36    C41     120.000    3.000
 TXL      C37    C36    C41     120.000    3.000
 TXL      C36    C37    H37     120.000    3.000
 TXL      C36    C37    C38     120.000    3.000
 TXL      H37    C37    C38     120.000    3.000
 TXL      C37    C38    H38     120.000    3.000
 TXL      C37    C38    C39     120.000    3.000
 TXL      H38    C38    C39     120.000    3.000
 TXL      C38    C39    H39     120.000    3.000
 TXL      C38    C39    C40     120.000    3.000
 TXL      H39    C39    C40     120.000    3.000
 TXL      C39    C40    H40     120.000    3.000
 TXL      C39    C40    C41     120.000    3.000
 TXL      H40    C40    C41     120.000    3.000
 TXL      C40    C41    H41     120.000    3.000
 TXL      C40    C41    C36     120.000    3.000
 TXL      H41    C41    C36     120.000    3.000
 TXL      C2     C1     O1      109.470    3.000
 TXL      C2     C1     C14     111.000    3.000
 TXL      C2     C1     C15     111.000    3.000
 TXL      C14    C1     C15     111.000    3.000
 TXL      O1     C1     C14     109.470    3.000
 TXL      O1     C1     C15     109.470    3.000
 TXL      C1     O1     HO1     109.470    3.000
 TXL      C4     C5     H5      108.340    3.000
 TXL      C4     C5     O4      109.470    3.000
 TXL      C4     C5     C6      111.000    3.000
 TXL      H5     C5     O4      109.470    3.000
 TXL      H5     C5     C6      108.340    3.000
 TXL      O4     C5     C6      109.470    3.000
 TXL      C5     O4     C20     111.800    3.000
 TXL      O4     C20    H202    109.470    3.000
 TXL      O4     C20    H201    109.470    3.000
 TXL      O4     C20    C4      109.500    3.000
 TXL      H202   C20    H201    107.900    3.000
 TXL      H202   C20    C4      109.470    3.000
 TXL      H201   C20    C4      109.470    3.000
 TXL      C5     C6     H6_1    109.470    3.000
 TXL      C5     C6     H6_2    109.470    3.000
 TXL      C5     C6     C7      111.000    3.000
 TXL      H6_1   C6     H6_2    107.900    3.000
 TXL      H6_1   C6     C7      109.470    3.000
 TXL      H6_2   C6     C7      109.470    3.000
 TXL      C6     C7     H7      108.340    3.000
 TXL      C6     C7     O5      109.470    3.000
 TXL      C6     C7     C8      111.000    3.000
 TXL      H7     C7     O5      109.470    3.000
 TXL      H7     C7     C8      108.340    3.000
 TXL      O5     C7     C8      109.470    3.000
 TXL      C7     O5     HO5     109.470    3.000
 TXL      C7     C8     C19     111.000    3.000
 TXL      C7     C8     C9      109.470    3.000
 TXL      C7     C8     C3      111.000    3.000
 TXL      C19    C8     C9      109.470    3.000
 TXL      C19    C8     C3      111.000    3.000
 TXL      C9     C8     C3      109.470    3.000
 TXL      C8     C19    H193    109.470    3.000
 TXL      C8     C19    H192    109.470    3.000
 TXL      C8     C19    H191    109.470    3.000
 TXL      H193   C19    H192    109.470    3.000
 TXL      H193   C19    H191    109.470    3.000
 TXL      H192   C19    H191    109.470    3.000
 TXL      C8     C9     O6      120.500    3.000
 TXL      C8     C9     C10     120.000    3.000
 TXL      O6     C9     C10     120.500    3.000
 TXL      C9     C10    H10     108.810    3.000
 TXL      C9     C10    O7      109.470    3.000
 TXL      C9     C10    C11     111.000    3.000
 TXL      H10    C10    O7      109.470    3.000
 TXL      H10    C10    C11     108.810    3.000
 TXL      O7     C10    C11     109.470    3.000
 TXL      C10    O7     HO7     109.470    3.000
 TXL      C10    C11    C15     120.000    3.000
 TXL      C10    C11    C12     120.000    3.000
 TXL      C15    C11    C12     120.000    3.000
 TXL      C11    C15    C17     109.470    3.000
 TXL      C11    C15    C16     109.470    3.000
 TXL      C11    C15    C1      111.000    3.000
 TXL      C17    C15    C16     111.000    3.000
 TXL      C17    C15    C1      111.000    3.000
 TXL      C16    C15    C1      111.000    3.000
 TXL      C15    C17    H173    109.470    3.000
 TXL      C15    C17    H172    109.470    3.000
 TXL      C15    C17    H171    109.470    3.000
 TXL      H173   C17    H172    109.470    3.000
 TXL      H173   C17    H171    109.470    3.000
 TXL      H172   C17    H171    109.470    3.000
 TXL      C15    C16    H163    109.470    3.000
 TXL      C15    C16    H162    109.470    3.000
 TXL      C15    C16    H161    109.470    3.000
 TXL      H163   C16    H162    109.470    3.000
 TXL      H163   C16    H161    109.470    3.000
 TXL      H162   C16    H161    109.470    3.000
 TXL      C11    C12    C18     120.000    3.000
 TXL      C11    C12    C13     120.000    3.000
 TXL      C18    C12    C13     120.000    3.000
 TXL      C12    C18    H183    109.470    3.000
 TXL      C12    C18    H182    109.470    3.000
 TXL      C12    C18    H181    109.470    3.000
 TXL      H183   C18    H182    109.470    3.000
 TXL      H183   C18    H181    109.470    3.000
 TXL      H182   C18    H181    109.470    3.000
 TXL      C12    C13    H13     108.810    3.000
 TXL      C12    C13    C14     109.470    3.000
 TXL      C12    C13    O8      109.470    3.000
 TXL      H13    C13    C14     108.340    3.000
 TXL      H13    C13    O8      109.470    3.000
 TXL      C14    C13    O8      109.470    3.000
 TXL      C13    C14    H142    109.470    3.000
 TXL      C13    C14    H141    109.470    3.000
 TXL      C13    C14    C1      111.000    3.000
 TXL      H142   C14    H141    107.900    3.000
 TXL      H142   C14    C1      109.470    3.000
 TXL      H141   C14    C1      109.470    3.000
 TXL      C13    O8     C21     111.800    3.000
 TXL      O8     C21    O9      119.000    3.000
 TXL      O8     C21    C22     120.000    3.000
 TXL      O9     C21    C22     120.500    3.000
 TXL      C21    C22    H22     108.810    3.000
 TXL      C21    C22    O10     109.470    3.000
 TXL      C21    C22    C23     109.470    3.000
 TXL      H22    C22    O10     109.470    3.000
 TXL      H22    C22    C23     108.340    3.000
 TXL      O10    C22    C23     109.470    3.000
 TXL      C22    O10    HO0     109.470    3.000
 TXL      C22    C23    H23     108.340    3.000
 TXL      C22    C23    N1      110.000    3.000
 TXL      C22    C23    C24     109.470    3.000
 TXL      H23    C23    N1      108.550    3.000
 TXL      H23    C23    C24     109.470    3.000
 TXL      N1     C23    C24     109.470    3.000
 TXL      C23    N1     HN1     118.500    3.000
 TXL      C23    N1     C30     121.500    3.000
 TXL      HN1    N1     C30     120.000    3.000
 TXL      N1     C30    O12     118.000    3.000
 TXL      N1     C30    O11     123.000    3.000
 TXL      O12    C30    O11     119.000    3.000
 TXL      C30    O12    C31     120.000    3.000
 TXL      O12    C31    C34     109.470    3.000
 TXL      O12    C31    C33     109.470    3.000
 TXL      O12    C31    C32     109.470    3.000
 TXL      C34    C31    C33     111.000    3.000
 TXL      C34    C31    C32     111.000    3.000
 TXL      C33    C31    C32     111.000    3.000
 TXL      C31    C34    H343    109.470    3.000
 TXL      C31    C34    H342    109.470    3.000
 TXL      C31    C34    H341    109.470    3.000
 TXL      H343   C34    H342    109.470    3.000
 TXL      H343   C34    H341    109.470    3.000
 TXL      H342   C34    H341    109.470    3.000
 TXL      C31    C33    H333    109.470    3.000
 TXL      C31    C33    H332    109.470    3.000
 TXL      C31    C33    H331    109.470    3.000
 TXL      H333   C33    H332    109.470    3.000
 TXL      H333   C33    H331    109.470    3.000
 TXL      H332   C33    H331    109.470    3.000
 TXL      C31    C32    H323    109.470    3.000
 TXL      C31    C32    H322    109.470    3.000
 TXL      C31    C32    H321    109.470    3.000
 TXL      H323   C32    H322    109.470    3.000
 TXL      H323   C32    H321    109.470    3.000
 TXL      H322   C32    H321    109.470    3.000
 TXL      C23    C24    C25     120.000    3.000
 TXL      C23    C24    C29     120.000    3.000
 TXL      C25    C24    C29     120.000    3.000
 TXL      C24    C25    H25     120.000    3.000
 TXL      C24    C25    C26     120.000    3.000
 TXL      H25    C25    C26     120.000    3.000
 TXL      C25    C26    H26     120.000    3.000
 TXL      C25    C26    C27     120.000    3.000
 TXL      H26    C26    C27     120.000    3.000
 TXL      C26    C27    H27     120.000    3.000
 TXL      C26    C27    C28     120.000    3.000
 TXL      H27    C27    C28     120.000    3.000
 TXL      C27    C28    H28     120.000    3.000
 TXL      C27    C28    C29     120.000    3.000
 TXL      H28    C28    C29     120.000    3.000
 TXL      C28    C29    H29     120.000    3.000
 TXL      C28    C29    C24     120.000    3.000
 TXL      H29    C29    C24     120.000    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
 TXL      var_1    O14    C42    C43    H431      -0.020   20.000   1
 TXL      var_2    O14    C42    O3     C4         0.020   20.000   1
 TXL      var_3    C42    O3     C4     C5        45.640   20.000   1
 TXL      var_4    O3     C4     C20    O4       108.416   20.000   1
 TXL      var_5    O3     C4     C3     C2        60.000   20.000   1
 TXL      var_6    C4     C3     C8     C7         0.000   20.000   1
 TXL      var_7    C4     C3     C2     C1      -116.546   20.000   3
 TXL      var_8    C3     C2     O2     C35      150.003   20.000   1
 TXL      var_9    C2     O2     C35    O13       -0.020   20.000   1
 TXL      var_10   O2     C35    C36    C37      180.000   20.000   1
 TXL      CONST_1  C35    C36    C41    C40      180.000    0.000   0
 TXL      CONST_2  C35    C36    C37    C38      180.000    0.000   0
 TXL      CONST_3  C36    C37    C38    C39        0.000    0.000   0
 TXL      CONST_4  C37    C38    C39    C40        0.000    0.000   0
 TXL      CONST_5  C38    C39    C40    C41        0.000    0.000   0
 TXL      CONST_6  C39    C40    C41    C36        0.000    0.000   0
 TXL      var_11   C3     C2     C1     O1       176.250   20.000   1
 TXL      var_12   C2     C1     C14    C13     -120.000   20.000   1
 TXL      var_13   C2     C1     C15    C11       60.000   20.000   1
 TXL      var_14   C2     C1     O1     HO1      -60.000   20.000   1
 TXL      var_15   O3     C4     C5     C6       120.000   20.000   1
 TXL      var_16   C4     C5     O4     C20       -3.438   20.000   1
 TXL      var_17   C5     O4     C20    C4         3.399   20.000   1
 TXL      var_18   C4     C5     C6     C7        30.000   20.000   3
 TXL      var_19   C5     C6     C7     C8       -60.000   20.000   3
 TXL      var_20   C6     C7     O5     HO5       59.995   20.000   1
 TXL      var_21   C6     C7     C8     C9       -90.000   20.000   1
 TXL      var_22   C7     C8     C19    H191     -90.245   20.000   1
 TXL      var_23   C7     C8     C9     C10     -166.166   20.000   1
 TXL      var_24   C8     C9     C10    C11      -50.943   20.000   3
 TXL      var_25   C9     C10    O7     HO7       57.841   20.000   1
 TXL      var_26   C9     C10    C11    C12      -71.764   20.000   3
 TXL      var_27   C10    C11    C15    C16      120.000   20.000   1
 TXL      var_28   C11    C15    C17    H171      43.418   20.000   1
 TXL      var_29   C11    C15    C16    H161      67.330   20.000   1
 TXL      CONST_7  C10    C11    C12    C13      180.000    0.000   0
 TXL      var_30   C11    C12    C18    H181    -179.148   20.000   1
 TXL      CONST_8  C11    C12    C13    O8      -150.000    0.000   0
 TXL      var_31   C12    C13    C14    C1        30.000   20.000   3
 TXL      var_32   C12    C13    O8     C21      -88.623   20.000   1
 TXL      var_33   C13    O8     C21    C22      180.000   20.000   1
 TXL      var_34   O8     C21    C22    C23       60.007   20.000   3
 TXL      var_35   C21    C22    O10    HO0      -60.001   20.000   1
 TXL      var_36   C21    C22    C23    C24      179.980   20.000   3
 TXL      var_37   C22    C23    N1     C30     -150.003   20.000   3
 TXL      CONST_9  C23    N1     C30    O11        0.000    0.000   0
 TXL      var_38   N1     C30    O12    C31      180.000   20.000   1
 TXL      var_39   C30    O12    C31    C32      180.000   20.000   1
 TXL      var_40   O12    C31    C34    H341      60.004   20.000   1
 TXL      var_41   O12    C31    C33    H331     -60.005   20.000   1
 TXL      var_42   O12    C31    C32    H321    -179.972   20.000   1
 TXL      var_43   C22    C23    C24    C25      120.001   20.000   1
 TXL      CONST_10 C23    C24    C29    C28      180.000    0.000   0
 TXL      CONST_11 C23    C24    C25    C26      180.000    0.000   0
 TXL      CONST_12 C24    C25    C26    C27        0.000    0.000   0
 TXL      CONST_13 C25    C26    C27    C28        0.000    0.000   0
 TXL      CONST_14 C26    C27    C28    C29        0.000    0.000   0
 TXL      CONST_15 C27    C28    C29    C24        0.000    0.000   0
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
 TXL      chir_01  C1     C2     C14    C15       positiv
 TXL      chir_02  C2     C1     C3     O2        positiv
 TXL      chir_03  C3     C2     C4     C8        positiv
 TXL      chir_04  C4     C3     C5     C20       negativ
 TXL      chir_05  C5     C4     C6     O4        negativ
 TXL      chir_06  C7     C6     C8     O5        negativ
 TXL      chir_07  C8     C3     C7     C9        negativ
 TXL      chir_08  C10    C9     C11    O7        negativ
 TXL      chir_09  C13    C12    C14    O8        positiv
 TXL      chir_10  C15    C1     C11    C16       negativ
 TXL      chir_11  C22    C21    O10    C23       positiv
 TXL      chir_12  C23    C22    C24    N1        positiv
 TXL      chir_13  C31    O12    C32    C33       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
 TXL      plan-1    C9        0.020
 TXL      plan-1    C8        0.020
 TXL      plan-1    C10       0.020
 TXL      plan-1    O6        0.020
 TXL      plan-2    C11       0.020
 TXL      plan-2    C10       0.020
 TXL      plan-2    C12       0.020
 TXL      plan-2    C15       0.020
 TXL      plan-2    C13       0.020
 TXL      plan-2    C18       0.020
 TXL      plan-3    C21       0.020
 TXL      plan-3    O8        0.020
 TXL      plan-3    O9        0.020
 TXL      plan-3    C22       0.020
 TXL      plan-4    C24       0.020
 TXL      plan-4    C23       0.020
 TXL      plan-4    C25       0.020
 TXL      plan-4    C29       0.020
 TXL      plan-4    C26       0.020
 TXL      plan-4    C27       0.020
 TXL      plan-4    C28       0.020
 TXL      plan-4    H25       0.020
 TXL      plan-4    H26       0.020
 TXL      plan-4    H27       0.020
 TXL      plan-4    H28       0.020
 TXL      plan-4    H29       0.020
 TXL      plan-5    N1        0.020
 TXL      plan-5    C23       0.020
 TXL      plan-5    C30       0.020
 TXL      plan-5    HN1       0.020
 TXL      plan-6    C30       0.020
 TXL      plan-6    N1        0.020
 TXL      plan-6    O11       0.020
 TXL      plan-6    O12       0.020
 TXL      plan-6    HN1       0.020
 TXL      plan-7    C35       0.020
 TXL      plan-7    O2        0.020
 TXL      plan-7    O13       0.020
 TXL      plan-7    C36       0.020
 TXL      plan-8    C36       0.020
 TXL      plan-8    C35       0.020
 TXL      plan-8    C37       0.020
 TXL      plan-8    C41       0.020
 TXL      plan-8    C38       0.020
 TXL      plan-8    C39       0.020
 TXL      plan-8    C40       0.020
 TXL      plan-8    H37       0.020
 TXL      plan-8    H38       0.020
 TXL      plan-8    H39       0.020
 TXL      plan-8    H40       0.020
 TXL      plan-8    H41       0.020
 TXL      plan-9    C42       0.020
 TXL      plan-9    O3        0.020
 TXL      plan-9    O14       0.020
 TXL      plan-9    C43       0.020
