#
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
CBO      CBO 'CARBENOXOLONE                       ' non-polymer        91  41 .
#
data_comp_CBO
#
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
 CBO           O35    O    OC       -0.500     -0.007    0.072    0.627
 CBO           C33    C    C         0.000      0.817    1.012    0.430
 CBO           O34    O    OC       -0.500      1.971    0.489    0.443
 CBO           C21    C    CT        0.000      0.549    2.487    0.100
 CBO           C34    C    CH3       0.000     -0.752    2.588    1.030
 CBO           H343   H    H         0.000     -1.493    1.894    0.709
 CBO           H342   H    H         0.000     -0.502    2.373    2.043
 CBO           H341   H    H         0.000     -1.166    3.569    0.985
 CBO           C22    C    CH2       0.000      0.216    2.864   -1.400
 CBO           H221   H    H         0.000     -0.479    3.686   -1.216
 CBO           H222   H    H         0.000     -0.346    1.970   -1.677
 CBO           C23    C    CH2       0.000      1.311    3.299   -2.705
 CBO           H232   H    H         0.000      1.298    4.245   -3.251
 CBO           H231   H    H         0.000      2.090    2.654   -3.116
 CBO           C20    C    CH2       0.000      1.752    3.386    0.658
 CBO           H201   H    H         0.000      2.295    2.733    1.346
 CBO           H202   H    H         0.000      1.268    4.185    1.223
 CBO           C18    C    CH1       0.000      2.779    4.023   -0.401
 CBO           H18    H    H         0.000      3.805    3.649   -0.525
 CBO           C17    C    CT        0.000      1.574    3.546   -1.337
 CBO           C28    C    CH3       0.000      1.767    2.070   -2.123
 CBO           H283   H    H         0.000      2.624    2.082   -2.768
 CBO           H282   H    H         0.000      1.901    1.270   -1.423
 CBO           H281   H    H         0.000      0.913    1.834   -2.725
 CBO           C16    C    CH2       0.000      0.702    4.899   -1.830
 CBO           H161   H    H         0.000      0.094    5.068   -0.938
 CBO           H162   H    H         0.000      0.083    4.451   -2.610
 CBO           C15    C    CH2       0.000      1.277    6.259   -2.335
 CBO           H151   H    H         0.000      0.482    6.945   -2.637
 CBO           H152   H    H         0.000      1.971    6.120   -3.166
 CBO           C14    C    CT        0.000      2.014    6.832   -1.152
 CBO           C27    C    CH3       0.000      3.261    7.197   -2.065
 CBO           H273   H    H         0.000      3.658    6.318   -2.513
 CBO           H272   H    H         0.000      2.968    7.871   -2.835
 CBO           H271   H    H         0.000      4.022    7.657   -1.481
 CBO           C13    C    C         0.000      2.468    5.483   -0.260
 CBO           C12    C    C1        0.000      1.901    5.728    0.952
 CBO           H_12   H    H         0.000      2.286    4.969    1.613
 CBO           C11    C    C         0.000      1.013    6.545    1.765
 CBO           O11    O    O         0.000      1.386    6.122    2.880
 CBO           C9     C    CH1       0.000     -0.019    7.422    0.975
 CBO           H9     H    H         0.000     -0.513    6.558    0.509
 CBO           C10    C    CT        0.000     -1.409    7.965    1.718
 CBO           C19    C    CH3       0.000     -0.965    8.099    3.134
 CBO           H193   H    H         0.000     -0.644    7.156    3.486
 CBO           H192   H    H         0.000     -0.168    8.790    3.182
 CBO           H191   H    H         0.000     -1.775    8.444    3.719
 CBO           C8     C    CT        0.000      0.793    7.886   -0.461
 CBO           C26    C    CH3       0.000      1.537    9.190   -0.820
 CBO           H263   H    H         0.000      0.869   10.012   -0.759
 CBO           H262   H    H         0.000      2.340    9.342   -0.144
 CBO           H261   H    H         0.000      1.919    9.124   -1.807
 CBO           C7     C    CH2       0.000     -0.545    7.867   -1.043
 CBO           H71    H    H         0.000     -1.046    6.911   -0.876
 CBO           H72    H    H         0.000     -0.525    8.083   -2.113
 CBO           C6     C    CH2       0.000     -1.299    8.974   -0.313
 CBO           H61    H    H         0.000     -2.161    8.930   -0.982
 CBO           H62    H    H         0.000     -0.619    9.760   -0.648
 CBO           C5     C    CH1       0.000     -1.766    9.276    1.092
 CBO           H5     H    H         0.000     -0.793    9.711    1.361
 CBO           C4     C    CT        0.000     -2.463   10.683    1.117
 CBO           C24    C    CH3       0.000     -2.772   11.302   -0.300
 CBO           H243   H    H         0.000     -1.870   11.427   -0.849
 CBO           H242   H    H         0.000     -3.420   10.659   -0.845
 CBO           H241   H    H         0.000     -3.241   12.250   -0.190
 CBO           C25    C    CH3       0.000     -1.467   11.751    1.674
 CBO           H253   H    H         0.000     -1.171   11.490    2.661
 CBO           H252   H    H         0.000     -0.605   11.800    1.056
 CBO           H251   H    H         0.000     -1.933   12.705    1.694
 CBO           C3     C    CH1       0.000     -3.708   10.636    1.877
 CBO           H3     H    H         0.000     -3.475   10.652    2.951
 CBO           C2     C    CH2       0.000     -3.861    9.154    1.409
 CBO           H21    H    H         0.000     -3.893    9.323    0.330
 CBO           H22    H    H         0.000     -4.872    8.967    1.777
 CBO           C1     C    CH2       0.000     -2.917    7.866    1.730
 CBO           H12    H    H         0.000     -3.240    7.132    0.988
 CBO           H11    H    H         0.000     -3.255    7.553    2.720
 CBO           O3     O    O2        0.000     -4.675   11.656    1.591
 CBO           C29    C    C         0.000     -5.614   12.042    2.610
 CBO           O29    O    O         0.000     -5.597   11.473    3.686
 CBO           C30    C    CH2       0.000     -6.626   13.098    2.232
 CBO           H301   H    H         0.000     -7.152   12.834    1.312
 CBO           H302   H    H         0.000     -6.155   14.076    2.112
 CBO           C31    C    CH2       0.000     -7.603   13.146    3.374
 CBO           H311   H    H         0.000     -7.059   13.433    4.277
 CBO           H312   H    H         0.000     -8.023   12.147    3.506
 CBO           C32    C    C         0.000     -8.710   14.127    3.122
 CBO           O32    O    OC       -0.500     -8.812   14.818    2.093
 CBO           O33    O    OC       -0.500     -9.543   14.195    4.058
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
 CBO      O35    n/a    C33    START
 CBO      C33    O35    C21    .
 CBO      O34    C33    .      .
 CBO      C21    C33    C20    .
 CBO      C34    C21    H341   .
 CBO      H343   C34    .      .
 CBO      H342   C34    .      .
 CBO      H341   C34    .      .
 CBO      C22    C21    C23    .
 CBO      H221   C22    .      .
 CBO      H222   C22    .      .
 CBO      C23    C22    H231   .
 CBO      H232   C23    .      .
 CBO      H231   C23    .      .
 CBO      C20    C21    C18    .
 CBO      H201   C20    .      .
 CBO      H202   C20    .      .
 CBO      C18    C20    C17    .
 CBO      H18    C18    .      .
 CBO      C17    C18    C16    .
 CBO      C28    C17    H281   .
 CBO      H283   C28    .      .
 CBO      H282   C28    .      .
 CBO      H281   C28    .      .
 CBO      C16    C17    C15    .
 CBO      H161   C16    .      .
 CBO      H162   C16    .      .
 CBO      C15    C16    C14    .
 CBO      H151   C15    .      .
 CBO      H152   C15    .      .
 CBO      C14    C15    C13    .
 CBO      C27    C14    H271   .
 CBO      H273   C27    .      .
 CBO      H272   C27    .      .
 CBO      H271   C27    .      .
 CBO      C13    C14    C12    .
 CBO      C12    C13    C11    .
 CBO      H_12   C12    .      .
 CBO      C11    C12    C9     .
 CBO      O11    C11    .      .
 CBO      C9     C11    C8     .
 CBO      H9     C9     .      .
 CBO      C10    C9     C19    .
 CBO      C19    C10    H191   .
 CBO      H193   C19    .      .
 CBO      H192   C19    .      .
 CBO      H191   C19    .      .
 CBO      C8     C9     C7     .
 CBO      C26    C8     H261   .
 CBO      H263   C26    .      .
 CBO      H262   C26    .      .
 CBO      H261   C26    .      .
 CBO      C7     C8     C6     .
 CBO      H71    C7     .      .
 CBO      H72    C7     .      .
 CBO      C6     C7     C5     .
 CBO      H61    C6     .      .
 CBO      H62    C6     .      .
 CBO      C5     C6     C4     .
 CBO      H5     C5     .      .
 CBO      C4     C5     C3     .
 CBO      C24    C4     H241   .
 CBO      H243   C24    .      .
 CBO      H242   C24    .      .
 CBO      H241   C24    .      .
 CBO      C25    C4     H251   .
 CBO      H253   C25    .      .
 CBO      H252   C25    .      .
 CBO      H251   C25    .      .
 CBO      C3     C4     O3     .
 CBO      H3     C3     .      .
 CBO      C2     C3     C1     .
 CBO      H21    C2     .      .
 CBO      H22    C2     .      .
 CBO      C1     C2     H11    .
 CBO      H12    C1     .      .
 CBO      H11    C1     .      .
 CBO      O3     C3     C29    .
 CBO      C29    O3     C30    .
 CBO      O29    C29    .      .
 CBO      C30    C29    C31    .
 CBO      H301   C30    .      .
 CBO      H302   C30    .      .
 CBO      C31    C30    C32    .
 CBO      H311   C31    .      .
 CBO      H312   C31    .      .
 CBO      C32    C31    O33    .
 CBO      O32    C32    .      .
 CBO      O33    C32    .      END
 CBO      C1     C10    .    ADD
 CBO      C5     C10    .    ADD
 CBO      C8     C14    .    ADD
 CBO      C13    C18    .    ADD
 CBO      C17    C23    .    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
 CBO      C1     C2        single      1.524    0.020
 CBO      C1     C10       single      1.524    0.020
 CBO      H11    C1        single      1.092    0.020
 CBO      H12    C1        single      1.092    0.020
 CBO      C2     C3        single      1.524    0.020
 CBO      H21    C2        single      1.092    0.020
 CBO      H22    C2        single      1.092    0.020
 CBO      C3     C4        single      1.524    0.020
 CBO      O3     C3        single      1.426    0.020
 CBO      H3     C3        single      1.099    0.020
 CBO      C4     C5        single      1.524    0.020
 CBO      C24    C4        single      1.524    0.020
 CBO      C25    C4        single      1.524    0.020
 CBO      C5     C6        single      1.524    0.020
 CBO      C5     C10       single      1.524    0.020
 CBO      H5     C5        single      1.099    0.020
 CBO      C6     C7        single      1.524    0.020
 CBO      H61    C6        single      1.092    0.020
 CBO      H62    C6        single      1.092    0.020
 CBO      C7     C8        single      1.524    0.020
 CBO      H71    C7        single      1.092    0.020
 CBO      H72    C7        single      1.092    0.020
 CBO      C8     C9        single      1.524    0.020
 CBO      C8     C14       single      1.524    0.020
 CBO      C26    C8        single      1.524    0.020
 CBO      C10    C9        single      1.524    0.020
 CBO      C9     C11       single      1.500    0.020
 CBO      H9     C9        single      1.099    0.020
 CBO      C19    C10       single      1.524    0.020
 CBO      C11    C12       single      1.475    0.020
 CBO      O11    C11       double      1.220    0.020
 CBO      C12    C13       double      1.340    0.020
 CBO      H_12   C12       single      1.077    0.020
 CBO      C13    C14       single      1.507    0.020
 CBO      C13    C18       single      1.500    0.020
 CBO      C14    C15       single      1.524    0.020
 CBO      C27    C14       single      1.524    0.020
 CBO      C15    C16       single      1.524    0.020
 CBO      H151   C15       single      1.092    0.020
 CBO      H152   C15       single      1.092    0.020
 CBO      C16    C17       single      1.524    0.020
 CBO      H161   C16       single      1.092    0.020
 CBO      H162   C16       single      1.092    0.020
 CBO      C17    C18       single      1.524    0.020
 CBO      C17    C23       single      1.524    0.020
 CBO      C28    C17       single      1.524    0.020
 CBO      C18    C20       single      1.524    0.020
 CBO      H18    C18       single      1.099    0.020
 CBO      H191   C19       single      1.059    0.020
 CBO      H192   C19       single      1.059    0.020
 CBO      H193   C19       single      1.059    0.020
 CBO      C20    C21       single      1.524    0.020
 CBO      H201   C20       single      1.092    0.020
 CBO      H202   C20       single      1.092    0.020
 CBO      C22    C21       single      1.524    0.020
 CBO      C21    C33       single      1.507    0.020
 CBO      C34    C21       single      1.524    0.020
 CBO      C23    C22       single      1.524    0.020
 CBO      H221   C22       single      1.092    0.020
 CBO      H222   C22       single      1.092    0.020
 CBO      H231   C23       single      1.092    0.020
 CBO      H232   C23       single      1.092    0.020
 CBO      H241   C24       single      1.059    0.020
 CBO      H242   C24       single      1.059    0.020
 CBO      H243   C24       single      1.059    0.020
 CBO      H251   C25       single      1.059    0.020
 CBO      H252   C25       single      1.059    0.020
 CBO      H253   C25       single      1.059    0.020
 CBO      H261   C26       single      1.059    0.020
 CBO      H262   C26       single      1.059    0.020
 CBO      H263   C26       single      1.059    0.020
 CBO      H271   C27       single      1.059    0.020
 CBO      H272   C27       single      1.059    0.020
 CBO      H273   C27       single      1.059    0.020
 CBO      H281   C28       single      1.059    0.020
 CBO      H282   C28       single      1.059    0.020
 CBO      H283   C28       single      1.059    0.020
 CBO      C30    C29       single      1.510    0.020
 CBO      C29    O3        single      1.454    0.020
 CBO      O29    C29       double      1.220    0.020
 CBO      C31    C30       single      1.524    0.020
 CBO      H301   C30       single      1.092    0.020
 CBO      H302   C30       single      1.092    0.020
 CBO      C32    C31       single      1.510    0.020
 CBO      H311   C31       single      1.092    0.020
 CBO      H312   C31       single      1.092    0.020
 CBO      O32    C32       deloc       1.250    0.020
 CBO      O33    C32       deloc       1.250    0.020
 CBO      O34    C33       deloc       1.250    0.020
 CBO      C33    O35       deloc       1.250    0.020
 CBO      H341   C34       single      1.059    0.020
 CBO      H342   C34       single      1.059    0.020
 CBO      H343   C34       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
 CBO      O35    C33    O34     123.000    3.000
 CBO      O35    C33    C21     118.500    3.000
 CBO      O34    C33    C21     118.500    3.000
 CBO      C33    C21    C34     109.470    3.000
 CBO      C33    C21    C22     109.470    3.000
 CBO      C33    C21    C20     109.470    3.000
 CBO      C34    C21    C22     111.000    3.000
 CBO      C34    C21    C20     111.000    3.000
 CBO      C22    C21    C20     111.000    3.000
 CBO      C21    C34    H343    109.470    3.000
 CBO      C21    C34    H342    109.470    3.000
 CBO      C21    C34    H341    109.470    3.000
 CBO      H343   C34    H342    109.470    3.000
 CBO      H343   C34    H341    109.470    3.000
 CBO      H342   C34    H341    109.470    3.000
 CBO      C21    C22    H221    109.470    3.000
 CBO      C21    C22    H222    109.470    3.000
 CBO      C21    C22    C23     111.000    3.000
 CBO      H221   C22    H222    107.900    3.000
 CBO      H221   C22    C23     109.470    3.000
 CBO      H222   C22    C23     109.470    3.000
 CBO      C22    C23    H232    109.470    3.000
 CBO      C22    C23    H231    109.470    3.000
 CBO      C22    C23    C17     111.000    3.000
 CBO      H232   C23    H231    107.900    3.000
 CBO      H232   C23    C17     109.470    3.000
 CBO      H231   C23    C17     109.470    3.000
 CBO      C21    C20    H201    109.470    3.000
 CBO      C21    C20    H202    109.470    3.000
 CBO      C21    C20    C18     111.000    3.000
 CBO      H201   C20    H202    107.900    3.000
 CBO      H201   C20    C18     109.470    3.000
 CBO      H202   C20    C18     109.470    3.000
 CBO      C20    C18    H18     108.340    3.000
 CBO      C20    C18    C17     111.000    3.000
 CBO      C20    C18    C13     109.470    3.000
 CBO      H18    C18    C17     108.340    3.000
 CBO      H18    C18    C13     108.810    3.000
 CBO      C17    C18    C13     109.470    3.000
 CBO      C18    C17    C28     111.000    3.000
 CBO      C18    C17    C16     111.000    3.000
 CBO      C18    C17    C23     111.000    3.000
 CBO      C28    C17    C16     111.000    3.000
 CBO      C28    C17    C23     111.000    3.000
 CBO      C16    C17    C23     111.000    3.000
 CBO      C17    C28    H283    109.470    3.000
 CBO      C17    C28    H282    109.470    3.000
 CBO      C17    C28    H281    109.470    3.000
 CBO      H283   C28    H282    109.470    3.000
 CBO      H283   C28    H281    109.470    3.000
 CBO      H282   C28    H281    109.470    3.000
 CBO      C17    C16    H161    109.470    3.000
 CBO      C17    C16    H162    109.470    3.000
 CBO      C17    C16    C15     111.000    3.000
 CBO      H161   C16    H162    107.900    3.000
 CBO      H161   C16    C15     109.470    3.000
 CBO      H162   C16    C15     109.470    3.000
 CBO      C16    C15    H151    109.470    3.000
 CBO      C16    C15    H152    109.470    3.000
 CBO      C16    C15    C14     111.000    3.000
 CBO      H151   C15    H152    107.900    3.000
 CBO      H151   C15    C14     109.470    3.000
 CBO      H152   C15    C14     109.470    3.000
 CBO      C15    C14    C27     111.000    3.000
 CBO      C15    C14    C13     109.470    3.000
 CBO      C15    C14    C8      111.000    3.000
 CBO      C27    C14    C13     109.470    3.000
 CBO      C27    C14    C8      111.000    3.000
 CBO      C13    C14    C8      111.000    3.000
 CBO      C14    C27    H273    109.470    3.000
 CBO      C14    C27    H272    109.470    3.000
 CBO      C14    C27    H271    109.470    3.000
 CBO      H273   C27    H272    109.470    3.000
 CBO      H273   C27    H271    109.470    3.000
 CBO      H272   C27    H271    109.470    3.000
 CBO      C14    C13    C12     120.000    3.000
 CBO      C14    C13    C18     120.000    3.000
 CBO      C12    C13    C18     120.000    3.000
 CBO      C13    C12    H_12    120.000    3.000
 CBO      C13    C12    C11     120.000    3.000
 CBO      H_12   C12    C11     120.000    3.000
 CBO      C12    C11    O11     120.500    3.000
 CBO      C12    C11    C9      120.000    3.000
 CBO      O11    C11    C9      120.500    3.000
 CBO      C11    C9     H9      108.810    3.000
 CBO      C11    C9     C10     109.470    3.000
 CBO      C11    C9     C8      109.470    3.000
 CBO      H9     C9     C10     108.340    3.000
 CBO      H9     C9     C8      108.340    3.000
 CBO      C10    C9     C8      109.500    3.000
 CBO      C9     C10    C19     111.000    3.000
 CBO      C9     C10    C1      111.000    3.000
 CBO      C9     C10    C5      111.000    3.000
 CBO      C1     C10    C5      111.000    3.000
 CBO      C19    C10    C1      111.000    3.000
 CBO      C19    C10    C5      111.000    3.000
 CBO      C10    C19    H193    109.470    3.000
 CBO      C10    C19    H192    109.470    3.000
 CBO      C10    C19    H191    109.470    3.000
 CBO      H193   C19    H192    109.470    3.000
 CBO      H193   C19    H191    109.470    3.000
 CBO      H192   C19    H191    109.470    3.000
 CBO      C9     C8     C26     111.000    3.000
 CBO      C9     C8     C7      111.000    3.000
 CBO      C9     C8     C14     111.000    3.000
 CBO      C26    C8     C7      111.000    3.000
 CBO      C26    C8     C14     111.000    3.000
 CBO      C7     C8     C14     111.000    3.000
 CBO      C8     C26    H263    109.470    3.000
 CBO      C8     C26    H262    109.470    3.000
 CBO      C8     C26    H261    109.470    3.000
 CBO      H263   C26    H262    109.470    3.000
 CBO      H263   C26    H261    109.470    3.000
 CBO      H262   C26    H261    109.470    3.000
 CBO      C8     C7     H71     109.470    3.000
 CBO      C8     C7     H72     109.470    3.000
 CBO      C8     C7     C6      111.000    3.000
 CBO      H71    C7     H72     107.900    3.000
 CBO      H71    C7     C6      109.470    3.000
 CBO      H72    C7     C6      109.470    3.000
 CBO      C7     C6     H61     109.470    3.000
 CBO      C7     C6     H62     109.470    3.000
 CBO      C7     C6     C5      111.000    3.000
 CBO      H61    C6     H62     107.900    3.000
 CBO      H61    C6     C5      109.470    3.000
 CBO      H62    C6     C5      109.470    3.000
 CBO      C6     C5     H5      108.340    3.000
 CBO      C6     C5     C4      111.000    3.000
 CBO      C6     C5     C10     111.000    3.000
 CBO      H5     C5     C4      108.340    3.000
 CBO      H5     C5     C10     108.340    3.000
 CBO      C4     C5     C10     109.500    3.000
 CBO      C5     C4     C24     111.000    3.000
 CBO      C5     C4     C25     111.000    3.000
 CBO      C5     C4     C3      111.000    3.000
 CBO      C24    C4     C25     111.000    3.000
 CBO      C24    C4     C3      111.000    3.000
 CBO      C25    C4     C3      111.000    3.000
 CBO      C4     C24    H243    109.470    3.000
 CBO      C4     C24    H242    109.470    3.000
 CBO      C4     C24    H241    109.470    3.000
 CBO      H243   C24    H242    109.470    3.000
 CBO      H243   C24    H241    109.470    3.000
 CBO      H242   C24    H241    109.470    3.000
 CBO      C4     C25    H253    109.470    3.000
 CBO      C4     C25    H252    109.470    3.000
 CBO      C4     C25    H251    109.470    3.000
 CBO      H253   C25    H252    109.470    3.000
 CBO      H253   C25    H251    109.470    3.000
 CBO      H252   C25    H251    109.470    3.000
 CBO      C4     C3     H3      108.340    3.000
 CBO      C4     C3     C2      111.000    3.000
 CBO      C4     C3     O3      109.470    3.000
 CBO      H3     C3     C2      108.340    3.000
 CBO      H3     C3     O3      109.470    3.000
 CBO      C2     C3     O3      109.470    3.000
 CBO      C3     C2     H21     109.470    3.000
 CBO      C3     C2     H22     109.470    3.000
 CBO      C3     C2     C1      111.000    3.000
 CBO      H21    C2     H22     107.900    3.000
 CBO      H21    C2     C1      109.470    3.000
 CBO      H22    C2     C1      109.470    3.000
 CBO      C2     C1     H12     109.470    3.000
 CBO      C2     C1     H11     109.470    3.000
 CBO      C2     C1     C10     111.000    3.000
 CBO      H12    C1     H11     107.900    3.000
 CBO      H12    C1     C10     109.470    3.000
 CBO      H11    C1     C10     109.470    3.000
 CBO      C3     O3     C29     111.800    3.000
 CBO      O3     C29    O29     119.000    3.000
 CBO      O3     C29    C30     120.000    3.000
 CBO      O29    C29    C30     120.500    3.000
 CBO      C29    C30    H301    109.470    3.000
 CBO      C29    C30    H302    109.470    3.000
 CBO      C29    C30    C31     109.470    3.000
 CBO      H301   C30    H302    107.900    3.000
 CBO      H301   C30    C31     109.470    3.000
 CBO      H302   C30    C31     109.470    3.000
 CBO      C30    C31    H311    109.470    3.000
 CBO      C30    C31    H312    109.470    3.000
 CBO      C30    C31    C32     109.470    3.000
 CBO      H311   C31    H312    107.900    3.000
 CBO      H311   C31    C32     109.470    3.000
 CBO      H312   C31    C32     109.470    3.000
 CBO      C31    C32    O32     118.500    3.000
 CBO      C31    C32    O33     118.500    3.000
 CBO      O32    C32    O33     123.000    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
 CBO      var_1    O35    C33    C21    C20      180.000   20.000   1
 CBO      var_2    C33    C21    C34    H341     180.000   20.000   1
 CBO      var_3    C33    C21    C22    C23     -120.000   20.000   1
 CBO      var_4    C21    C22    C23    C17        0.000   20.000   3
 CBO      var_5    C33    C21    C20    C18      120.000   20.000   1
 CBO      var_6    C21    C20    C18    C17        0.000   20.000   3
 CBO      var_7    C20    C18    C17    C16       60.000   20.000   1
 CBO      var_8    C18    C17    C23    C22        0.000   20.000   1
 CBO      var_9    C18    C17    C28    H281     180.000   20.000   1
 CBO      var_10   C18    C17    C16    C15       60.000   20.000   1
 CBO      var_11   C17    C16    C15    C14      -60.000   20.000   3
 CBO      var_12   C16    C15    C14    C13       60.000   20.000   1
 CBO      var_13   C15    C14    C27    H271     180.000   20.000   1
 CBO      CONST_1  C15    C14    C13    C12      -60.000    0.000   0
 CBO      CONST_2  C14    C13    C18    C20      -60.000    0.000   0
 CBO      CONST_3  C14    C13    C12    C11      -60.000    0.000   0
 CBO      CONST_4  C13    C12    C11    C9        60.000    0.000   0
 CBO      CONST_5  C12    C11    C9     C8         0.000    0.000   0
 CBO      var_14   C11    C9     C10    C19       60.000   20.000   1
 CBO      var_15   C9     C10    C19    H191     180.000   20.000   1
 CBO      var_16   C11    C9     C8     C7       120.000   20.000   1
 CBO      var_17   C9     C8     C14    C15       60.000   20.000   1
 CBO      var_18   C9     C8     C26    H261     180.000   20.000   1
 CBO      var_19   C9     C8     C7     C6        60.000   20.000   1
 CBO      var_20   C8     C7     C6     C5       -60.000   20.000   3
 CBO      var_21   C7     C6     C5     C4      -120.000   20.000   3
 CBO      var_22   C6     C5     C10    C9        60.000   20.000   1
 CBO      var_23   C6     C5     C4     C3       120.000   20.000   1
 CBO      var_24   C5     C4     C24    H241     180.000   20.000   1
 CBO      var_25   C5     C4     C25    H251     180.000   20.000   1
 CBO      var_26   C5     C4     C3     O3       180.000   20.000   1
 CBO      var_27   C4     C3     C2     C1        60.000   20.000   3
 CBO      var_28   C3     C2     C1     C10        0.000   20.000   3
 CBO      var_29   C2     C1     C10    C9       180.000   20.000   1
 CBO      var_30   C4     C3     O3     C29      180.000   20.000   1
 CBO      var_31   C3     O3     C29    C30      180.000   20.000   1
 CBO      var_32   O3     C29    C30    C31      180.000   20.000   3
 CBO      var_33   C29    C30    C31    C32      180.000   20.000   3
 CBO      var_34   C30    C31    C32    O33      180.000   20.000   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
 CBO      chir_01  C3     C2     C4     O3        negativ
 CBO      chir_02  C4     C3     C5     C24       negativ
 CBO      chir_03  C5     C4     C6     C10       positiv
 CBO      chir_04  C8     C7     C9     C14       both
 CBO      chir_05  C9     C8     C10    C11       both
 CBO      chir_06  C10    C1     C5     C9        both
 CBO      chir_07  C14    C8     C13    C15       negativ
 CBO      chir_08  C17    C16    C18    C23       positiv
 CBO      chir_09  C18    C13    C17    C20       both
 CBO      chir_10  C21    C20    C22    C33       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
 CBO      plan-1    C11       0.020
 CBO      plan-1    C9        0.020
 CBO      plan-1    C12       0.020
 CBO      plan-1    O11       0.020
 CBO      plan-1    H_12      0.020
 CBO      plan-2    C12       0.020
 CBO      plan-2    C11       0.020
 CBO      plan-2    C13       0.020
 CBO      plan-2    H_12      0.020
 CBO      plan-2    C14       0.020
 CBO      plan-2    C18       0.020
 CBO      plan-3    C29       0.020
 CBO      plan-3    C30       0.020
 CBO      plan-3    O3        0.020
 CBO      plan-3    O29       0.020
 CBO      plan-4    C32       0.020
 CBO      plan-4    C31       0.020
 CBO      plan-4    O32       0.020
 CBO      plan-4    O33       0.020
 CBO      plan-5    C33       0.020
 CBO      plan-5    C21       0.020
 CBO      plan-5    O34       0.020
 CBO      plan-5    O35       0.020
