File: HUD.cif

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global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
HUD      HUD '"TERT-BUTYL [(1S)-1-{[(1R,2S,5S)-2-(' non-polymer        78  36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HUD
#
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
 HUD           O34    O    O         0.000      0.000    0.000    0.000
 HUD           C36    C    C         0.000     -0.727    0.723    0.660
 HUD           N35    N    NH2       0.000     -1.019    2.045    0.451
 HUD           H352   H    H         0.000     -1.646    2.544    1.078
 HUD           H351   H    H         0.000     -0.613    2.549   -0.333
 HUD           C33    C    C         0.000     -1.378    0.161    1.890
 HUD           O32    O    O         0.000     -0.622   -0.251    2.762
 HUD           C27    C    CH1       0.000     -2.892    0.216    2.019
 HUD           H27    H    H         0.000     -3.154    1.139    2.555
 HUD           C28    C    CH2       0.000     -3.408   -0.970    2.837
 HUD           H281   H    H         0.000     -4.494   -0.879    2.908
 HUD           H282   H    H         0.000     -2.971   -0.901    3.836
 HUD           C29    C    CH1       0.000     -3.054   -2.294    2.224
 HUD           H29    H    H         0.000     -2.094   -2.335    1.691
 HUD           C31    C    CH2       0.000     -4.147   -3.139    1.664
 HUD           H311   H    H         0.000     -4.015   -3.921    0.913
 HUD           H312   H    H         0.000     -5.213   -2.997    1.855
 HUD           C30    C    CH2       0.000     -3.459   -3.542    2.935
 HUD           H302   H    H         0.000     -2.604   -4.219    2.999
 HUD           H301   H    H         0.000     -3.802   -3.295    3.941
 HUD           N26    N    NH1       0.000     -3.506    0.268    0.711
 HUD           HN26   H    H         0.000     -3.064   -0.232   -0.047
 HUD           C24    C    C         0.000     -4.668    0.967    0.449
 HUD           O25    O    O         0.000     -5.322    1.620    1.253
 HUD           C18    C    CH1       0.000     -5.121    0.883   -0.974
 HUD           H18    H    H         0.000     -4.799   -0.059   -1.440
 HUD           C19    C    CH1       0.000     -4.675    2.066   -1.776
 HUD           H19    H    H         0.000     -3.748    2.569   -1.466
 HUD           C21    C    CT        0.000     -5.136    2.272   -3.195
 HUD           C23    C    CH3       0.000     -4.304    3.156   -4.061
 HUD           H233   H    H         0.000     -3.552    3.607   -3.472
 HUD           H232   H    H         0.000     -3.862    2.574   -4.825
 HUD           H231   H    H         0.000     -4.921    3.900   -4.488
 HUD           C22    C    CH3       0.000     -5.771    1.143   -3.935
 HUD           H223   H    H         0.000     -5.268    1.007   -4.854
 HUD           H222   H    H         0.000     -5.698    0.264   -3.353
 HUD           H221   H    H         0.000     -6.786    1.374   -4.112
 HUD           C20    C    CH1       0.000     -5.864    2.922   -2.049
 HUD           H20    H    H         0.000     -5.749    4.008   -1.924
 HUD           C17    C    CH2       0.000     -7.066    2.278   -1.440
 HUD           H172   H    H         0.000     -7.855    2.113   -2.177
 HUD           H171   H    H         0.000     -7.463    2.866   -0.610
 HUD           N16    N    N         0.000     -6.584    0.985   -0.939
 HUD           C14    C    C         0.000     -7.387   -0.084   -0.564
 HUD           O15    O    O         0.000     -6.954   -1.160   -0.147
 HUD           C9     C    CH1       0.000     -8.873    0.138   -0.695
 HUD           H9     H    H         0.000     -9.030    1.158   -1.072
 HUD           C10    C    CT        0.000     -9.616    0.009    0.664
 HUD           C13    C    CH3       0.000     -9.425   -1.419    1.220
 HUD           H133   H    H         0.000     -9.881   -2.120    0.569
 HUD           H132   H    H         0.000     -8.390   -1.637    1.299
 HUD           H131   H    H         0.000     -9.872   -1.492    2.180
 HUD           C12    C    CH3       0.000     -9.013    0.997    1.686
 HUD           H123   H    H         0.000     -9.465    0.852    2.634
 HUD           H122   H    H         0.000     -7.968    0.833    1.769
 HUD           H121   H    H         0.000     -9.186    1.993    1.366
 HUD           C11    C    CH3       0.000    -11.129    0.286    0.551
 HUD           H113   H    H         0.000    -11.568   -0.401   -0.127
 HUD           H112   H    H         0.000    -11.584    0.178    1.503
 HUD           H111   H    H         0.000    -11.286    1.274    0.199
 HUD           N8     N    NH1       0.000     -9.338   -0.796   -1.716
 HUD           HN8    H    H         0.000     -9.290   -1.785   -1.520
 HUD           C1     C    C         0.000     -9.837   -0.395   -2.929
 HUD           O2     O    O         0.000     -9.959    0.763   -3.316
 HUD           O3     O    O2        0.000    -10.185   -1.497   -3.658
 HUD           C4     C    CT        0.000    -10.726   -1.240   -4.958
 HUD           C7     C    CH3       0.000    -12.001   -0.413   -4.800
 HUD           H73    H    H         0.000    -12.417   -0.217   -5.754
 HUD           H72    H    H         0.000    -12.701   -0.950   -4.214
 HUD           H71    H    H         0.000    -11.771    0.504   -4.321
 HUD           C6     C    CH3       0.000    -11.039   -2.589   -5.601
 HUD           H63    H    H         0.000    -11.460   -2.435   -6.561
 HUD           H62    H    H         0.000    -10.146   -3.152   -5.695
 HUD           H61    H    H         0.000    -11.727   -3.119   -4.995
 HUD           C5     C    CH3       0.000     -9.683   -0.482   -5.778
 HUD           H53    H    H         0.000    -10.055   -0.314   -6.756
 HUD           H52    H    H         0.000     -9.477    0.448   -5.315
 HUD           H51    H    H         0.000     -8.793   -1.053   -5.833
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
 HUD      O34    n/a    C36    START
 HUD      C36    O34    C33    .
 HUD      N35    C36    H351   .
 HUD      H352   N35    .      .
 HUD      H351   N35    .      .
 HUD      C33    C36    C27    .
 HUD      O32    C33    .      .
 HUD      C27    C33    N26    .
 HUD      H27    C27    .      .
 HUD      C28    C27    C29    .
 HUD      H281   C28    .      .
 HUD      H282   C28    .      .
 HUD      C29    C28    C31    .
 HUD      H29    C29    .      .
 HUD      C31    C29    C30    .
 HUD      H311   C31    .      .
 HUD      H312   C31    .      .
 HUD      C30    C31    H301   .
 HUD      H302   C30    .      .
 HUD      H301   C30    .      .
 HUD      N26    C27    C24    .
 HUD      HN26   N26    .      .
 HUD      C24    N26    C18    .
 HUD      O25    C24    .      .
 HUD      C18    C24    N16    .
 HUD      H18    C18    .      .
 HUD      C19    C18    C21    .
 HUD      H19    C19    .      .
 HUD      C21    C19    C20    .
 HUD      C23    C21    H231   .
 HUD      H233   C23    .      .
 HUD      H232   C23    .      .
 HUD      H231   C23    .      .
 HUD      C22    C21    H221   .
 HUD      H223   C22    .      .
 HUD      H222   C22    .      .
 HUD      H221   C22    .      .
 HUD      C20    C21    C17    .
 HUD      H20    C20    .      .
 HUD      C17    C20    H171   .
 HUD      H172   C17    .      .
 HUD      H171   C17    .      .
 HUD      N16    C18    C14    .
 HUD      C14    N16    C9     .
 HUD      O15    C14    .      .
 HUD      C9     C14    N8     .
 HUD      H9     C9     .      .
 HUD      C10    C9     C11    .
 HUD      C13    C10    H131   .
 HUD      H133   C13    .      .
 HUD      H132   C13    .      .
 HUD      H131   C13    .      .
 HUD      C12    C10    H121   .
 HUD      H123   C12    .      .
 HUD      H122   C12    .      .
 HUD      H121   C12    .      .
 HUD      C11    C10    H111   .
 HUD      H113   C11    .      .
 HUD      H112   C11    .      .
 HUD      H111   C11    .      .
 HUD      N8     C9     C1     .
 HUD      HN8    N8     .      .
 HUD      C1     N8     O3     .
 HUD      O2     C1     .      .
 HUD      O3     C1     C4     .
 HUD      C4     O3     C5     .
 HUD      C7     C4     H71    .
 HUD      H73    C7     .      .
 HUD      H72    C7     .      .
 HUD      H71    C7     .      .
 HUD      C6     C4     H61    .
 HUD      H63    C6     .      .
 HUD      H62    C6     .      .
 HUD      H61    C6     .      .
 HUD      C5     C4     H51    .
 HUD      H53    C5     .      .
 HUD      H52    C5     .      .
 HUD      H51    C5     .      END
 HUD      N16    C17    .    ADD
 HUD      C19    C20    .    ADD
 HUD      C29    C30    .    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
 HUD      C1     N8        single      1.330    0.020
 HUD      O3     C1        single      1.454    0.020
 HUD      O2     C1        double      1.220    0.020
 HUD      C4     O3        single      1.426    0.020
 HUD      C6     C4        single      1.524    0.020
 HUD      C5     C4        single      1.524    0.020
 HUD      C7     C4        single      1.524    0.020
 HUD      H51    C5        single      1.059    0.020
 HUD      H52    C5        single      1.059    0.020
 HUD      H53    C5        single      1.059    0.020
 HUD      H61    C6        single      1.059    0.020
 HUD      H62    C6        single      1.059    0.020
 HUD      H63    C6        single      1.059    0.020
 HUD      H71    C7        single      1.059    0.020
 HUD      H72    C7        single      1.059    0.020
 HUD      H73    C7        single      1.059    0.020
 HUD      N8     C9        single      1.450    0.020
 HUD      HN8    N8        single      1.010    0.020
 HUD      C10    C9        single      1.524    0.020
 HUD      C9     C14       single      1.500    0.020
 HUD      H9     C9        single      1.099    0.020
 HUD      C12    C10       single      1.524    0.020
 HUD      C13    C10       single      1.524    0.020
 HUD      C11    C10       single      1.524    0.020
 HUD      H111   C11       single      1.059    0.020
 HUD      H112   C11       single      1.059    0.020
 HUD      H113   C11       single      1.059    0.020
 HUD      H121   C12       single      1.059    0.020
 HUD      H122   C12       single      1.059    0.020
 HUD      H123   C12       single      1.059    0.020
 HUD      H131   C13       single      1.059    0.020
 HUD      H132   C13       single      1.059    0.020
 HUD      H133   C13       single      1.059    0.020
 HUD      O15    C14       double      1.220    0.020
 HUD      C14    N16       single      1.330    0.020
 HUD      N16    C17       single      1.455    0.020
 HUD      N16    C18       single      1.455    0.020
 HUD      C17    C20       single      1.524    0.020
 HUD      H171   C17       single      1.092    0.020
 HUD      H172   C17       single      1.092    0.020
 HUD      C18    C24       single      1.500    0.020
 HUD      C19    C18       single      1.524    0.020
 HUD      H18    C18       single      1.099    0.020
 HUD      C19    C20       single      1.524    0.020
 HUD      C21    C19       single      1.524    0.020
 HUD      H19    C19       single      1.099    0.020
 HUD      C20    C21       single      1.524    0.020
 HUD      H20    C20       single      1.099    0.020
 HUD      C23    C21       single      1.524    0.020
 HUD      C22    C21       single      1.524    0.020
 HUD      H221   C22       single      1.059    0.020
 HUD      H222   C22       single      1.059    0.020
 HUD      H223   C22       single      1.059    0.020
 HUD      H231   C23       single      1.059    0.020
 HUD      H232   C23       single      1.059    0.020
 HUD      H233   C23       single      1.059    0.020
 HUD      O25    C24       double      1.220    0.020
 HUD      C24    N26       single      1.330    0.020
 HUD      N26    C27       single      1.450    0.020
 HUD      HN26   N26       single      1.010    0.020
 HUD      C28    C27       single      1.524    0.020
 HUD      C27    C33       single      1.500    0.020
 HUD      H27    C27       single      1.099    0.020
 HUD      C29    C28       single      1.524    0.020
 HUD      H281   C28       single      1.092    0.020
 HUD      H282   C28       single      1.092    0.020
 HUD      C29    C30       single      1.524    0.020
 HUD      C31    C29       single      1.524    0.020
 HUD      H29    C29       single      1.099    0.020
 HUD      C30    C31       single      1.524    0.020
 HUD      H301   C30       single      1.092    0.020
 HUD      H302   C30       single      1.092    0.020
 HUD      H311   C31       single      1.092    0.020
 HUD      H312   C31       single      1.092    0.020
 HUD      O32    C33       double      1.220    0.020
 HUD      C33    C36       single      1.460    0.020
 HUD      C36    O34       double      1.220    0.020
 HUD      N35    C36       single      1.332    0.020
 HUD      H351   N35       single      1.010    0.020
 HUD      H352   N35       single      1.010    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
 HUD      O34    C36    N35     123.000    3.000
 HUD      O34    C36    C33     120.500    3.000
 HUD      N35    C36    C33     120.000    3.000
 HUD      C36    N35    H352    120.000    3.000
 HUD      C36    N35    H351    120.000    3.000
 HUD      H352   N35    H351    120.000    3.000
 HUD      C36    C33    O32     120.500    3.000
 HUD      C36    C33    C27     120.000    3.000
 HUD      O32    C33    C27     120.500    3.000
 HUD      C33    C27    H27     108.810    3.000
 HUD      C33    C27    C28     109.470    3.000
 HUD      C33    C27    N26     111.600    3.000
 HUD      H27    C27    C28     108.340    3.000
 HUD      H27    C27    N26     108.550    3.000
 HUD      C28    C27    N26     110.000    3.000
 HUD      C27    C28    H281    109.470    3.000
 HUD      C27    C28    H282    109.470    3.000
 HUD      C27    C28    C29     111.000    3.000
 HUD      H281   C28    H282    107.900    3.000
 HUD      H281   C28    C29     109.470    3.000
 HUD      H282   C28    C29     109.470    3.000
 HUD      C28    C29    H29     108.340    3.000
 HUD      C28    C29    C31     109.470    3.000
 HUD      C28    C29    C30     109.470    3.000
 HUD      H29    C29    C31     108.340    3.000
 HUD      H29    C29    C30     108.340    3.000
 HUD      C31    C29    C30      60.000    3.000
 HUD      C29    C31    H311    109.470    3.000
 HUD      C29    C31    H312    109.470    3.000
 HUD      C29    C31    C30      60.000    3.000
 HUD      H311   C31    H312    107.900    3.000
 HUD      H311   C31    C30     109.470    3.000
 HUD      H312   C31    C30     109.470    3.000
 HUD      C31    C30    H302    109.470    3.000
 HUD      C31    C30    H301    109.470    3.000
 HUD      C31    C30    C29      60.000    3.000
 HUD      H302   C30    H301    107.900    3.000
 HUD      H302   C30    C29     109.470    3.000
 HUD      H301   C30    C29     109.470    3.000
 HUD      C27    N26    HN26    118.500    3.000
 HUD      C27    N26    C24     121.500    3.000
 HUD      HN26   N26    C24     120.000    3.000
 HUD      N26    C24    O25     123.000    3.000
 HUD      N26    C24    C18     116.500    3.000
 HUD      O25    C24    C18     120.500    3.000
 HUD      C24    C18    H18     108.810    3.000
 HUD      C24    C18    C19     109.470    3.000
 HUD      C24    C18    N16     111.600    3.000
 HUD      H18    C18    C19     108.340    3.000
 HUD      H18    C18    N16     109.470    3.000
 HUD      C19    C18    N16     105.000    3.000
 HUD      C18    C19    H19     108.340    3.000
 HUD      C18    C19    C21     111.000    3.000
 HUD      C18    C19    C20     111.000    3.000
 HUD      H19    C19    C21     108.340    3.000
 HUD      H19    C19    C20     108.340    3.000
 HUD      C21    C19    C20      60.000    3.000
 HUD      C19    C21    C23     111.000    3.000
 HUD      C19    C21    C22     111.000    3.000
 HUD      C19    C21    C20      60.000    3.000
 HUD      C23    C21    C22     111.000    3.000
 HUD      C23    C21    C20     111.000    3.000
 HUD      C22    C21    C20     111.000    3.000
 HUD      C21    C23    H233    109.470    3.000
 HUD      C21    C23    H232    109.470    3.000
 HUD      C21    C23    H231    109.470    3.000
 HUD      H233   C23    H232    109.470    3.000
 HUD      H233   C23    H231    109.470    3.000
 HUD      H232   C23    H231    109.470    3.000
 HUD      C21    C22    H223    109.470    3.000
 HUD      C21    C22    H222    109.470    3.000
 HUD      C21    C22    H221    109.470    3.000
 HUD      H223   C22    H222    109.470    3.000
 HUD      H223   C22    H221    109.470    3.000
 HUD      H222   C22    H221    109.470    3.000
 HUD      C21    C20    H20     108.340    3.000
 HUD      C21    C20    C17     111.000    3.000
 HUD      C21    C20    C19      60.000    3.000
 HUD      H20    C20    C17     108.340    3.000
 HUD      H20    C20    C19     108.340    3.000
 HUD      C17    C20    C19     111.000    3.000
 HUD      C20    C17    H172    109.470    3.000
 HUD      C20    C17    H171    109.470    3.000
 HUD      C20    C17    N16     105.000    3.000
 HUD      H172   C17    H171    107.900    3.000
 HUD      H172   C17    N16     109.470    3.000
 HUD      H171   C17    N16     109.470    3.000
 HUD      C18    N16    C14     121.000    3.000
 HUD      C18    N16    C17     112.000    3.000
 HUD      C14    N16    C17     127.000    3.000
 HUD      N16    C14    O15     123.000    3.000
 HUD      N16    C14    C9      116.500    3.000
 HUD      O15    C14    C9      120.500    3.000
 HUD      C14    C9     H9      108.810    3.000
 HUD      C14    C9     C10     109.470    3.000
 HUD      C14    C9     N8      111.600    3.000
 HUD      H9     C9     C10     108.340    3.000
 HUD      H9     C9     N8      108.550    3.000
 HUD      C10    C9     N8      110.000    3.000
 HUD      C9     C10    C13     111.000    3.000
 HUD      C9     C10    C12     111.000    3.000
 HUD      C9     C10    C11     111.000    3.000
 HUD      C13    C10    C12     111.000    3.000
 HUD      C13    C10    C11     111.000    3.000
 HUD      C12    C10    C11     111.000    3.000
 HUD      C10    C13    H133    109.470    3.000
 HUD      C10    C13    H132    109.470    3.000
 HUD      C10    C13    H131    109.470    3.000
 HUD      H133   C13    H132    109.470    3.000
 HUD      H133   C13    H131    109.470    3.000
 HUD      H132   C13    H131    109.470    3.000
 HUD      C10    C12    H123    109.470    3.000
 HUD      C10    C12    H122    109.470    3.000
 HUD      C10    C12    H121    109.470    3.000
 HUD      H123   C12    H122    109.470    3.000
 HUD      H123   C12    H121    109.470    3.000
 HUD      H122   C12    H121    109.470    3.000
 HUD      C10    C11    H113    109.470    3.000
 HUD      C10    C11    H112    109.470    3.000
 HUD      C10    C11    H111    109.470    3.000
 HUD      H113   C11    H112    109.470    3.000
 HUD      H113   C11    H111    109.470    3.000
 HUD      H112   C11    H111    109.470    3.000
 HUD      C9     N8     HN8     118.500    3.000
 HUD      C9     N8     C1      121.500    3.000
 HUD      HN8    N8     C1      120.000    3.000
 HUD      N8     C1     O2      123.000    3.000
 HUD      N8     C1     O3      118.000    3.000
 HUD      O2     C1     O3      119.000    3.000
 HUD      C1     O3     C4      120.000    3.000
 HUD      O3     C4     C7      109.470    3.000
 HUD      O3     C4     C6      109.470    3.000
 HUD      O3     C4     C5      109.470    3.000
 HUD      C7     C4     C6      111.000    3.000
 HUD      C7     C4     C5      111.000    3.000
 HUD      C6     C4     C5      111.000    3.000
 HUD      C4     C7     H73     109.470    3.000
 HUD      C4     C7     H72     109.470    3.000
 HUD      C4     C7     H71     109.470    3.000
 HUD      H73    C7     H72     109.470    3.000
 HUD      H73    C7     H71     109.470    3.000
 HUD      H72    C7     H71     109.470    3.000
 HUD      C4     C6     H63     109.470    3.000
 HUD      C4     C6     H62     109.470    3.000
 HUD      C4     C6     H61     109.470    3.000
 HUD      H63    C6     H62     109.470    3.000
 HUD      H63    C6     H61     109.470    3.000
 HUD      H62    C6     H61     109.470    3.000
 HUD      C4     C5     H53     109.470    3.000
 HUD      C4     C5     H52     109.470    3.000
 HUD      C4     C5     H51     109.470    3.000
 HUD      H53    C5     H52     109.470    3.000
 HUD      H53    C5     H51     109.470    3.000
 HUD      H52    C5     H51     109.470    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
 HUD      CONST_1  O34    C36    N35    H351       0.000    0.000   0
 HUD      var_1    O34    C36    C33    C27     -123.922   20.000   1
 HUD      var_2    C36    C33    C27    N26       25.357   20.000   3
 HUD      var_3    C33    C27    C28    C29      -59.535   20.000   3
 HUD      var_4    C27    C28    C29    C31     -111.767   20.000   3
 HUD      var_5    C28    C29    C30    C31      108.615   20.000   3
 HUD      var_6    C28    C29    C31    C30     -108.524   20.000   3
 HUD      var_7    C33    C27    N26    C24     -145.880   20.000   3
 HUD      CONST_2  C27    N26    C24    C18      180.000    0.000   0
 HUD      var_8    N26    C24    C18    N16      149.590   20.000   3
 HUD      var_9    C24    C18    C19    C21      180.000   20.000   3
 HUD      var_10   C18    C19    C20    C21     -120.000   20.000   3
 HUD      var_11   C18    C19    C21    C20       94.346   20.000   1
 HUD      var_12   C19    C21    C23    H231    -127.000   20.000   1
 HUD      var_13   C19    C21    C22    H221     112.938   20.000   1
 HUD      var_14   C19    C21    C20    C17      -95.076   20.000   1
 HUD      var_15   C21    C20    C17    N16       60.000   20.000   3
 HUD      var_16   C24    C18    N16    C14      -90.000   20.000   3
 HUD      var_17   C18    N16    C17    C20        0.000   20.000   1
 HUD      CONST_3  C18    N16    C14    C9       180.000    0.000   0
 HUD      var_18   N16    C14    C9     N8       115.065   20.000   3
 HUD      var_19   C14    C9     C10    C11      177.851   20.000   1
 HUD      var_20   C9     C10    C13    H131     176.022   20.000   1
 HUD      var_21   C9     C10    C12    H121      64.697   20.000   1
 HUD      var_22   C9     C10    C11    H111     -60.421   20.000   1
 HUD      var_23   C14    C9     N8     C1      -113.874   20.000   3
 HUD      CONST_4  C9     N8     C1     O3       180.000    0.000   0
 HUD      var_24   N8     C1     O3     C4      -179.980   20.000   1
 HUD      var_25   C1     O3     C4     C5        60.010   20.000   1
 HUD      var_26   O3     C4     C7     H71       60.217   20.000   1
 HUD      var_27   O3     C4     C6     H61       58.884   20.000   1
 HUD      var_28   O3     C4     C5     H51       57.988   20.000   1
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
 HUD      chir_01  C4     O3     C5     C6        negativ
 HUD      chir_02  C9     N8     C10    C14       negativ
 HUD      chir_03  C10    C9     C11    C12       positiv
 HUD      chir_04  C18    N16    C19    C24       negativ
 HUD      chir_05  C19    C18    C20    C21       positiv
 HUD      chir_06  C20    C17    C19    C21       negativ
 HUD      chir_07  C21    C19    C20    C22       positiv
 HUD      chir_08  C27    N26    C28    C33       negativ
 HUD      chir_09  C29    C28    C30    C31       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
 HUD      plan-1    C1        0.020
 HUD      plan-1    O2        0.020
 HUD      plan-1    O3        0.020
 HUD      plan-1    N8        0.020
 HUD      plan-1    HN8       0.020
 HUD      plan-2    N8        0.020
 HUD      plan-2    C1        0.020
 HUD      plan-2    C9        0.020
 HUD      plan-2    HN8       0.020
 HUD      plan-3    C14       0.020
 HUD      plan-3    C9        0.020
 HUD      plan-3    O15       0.020
 HUD      plan-3    N16       0.020
 HUD      plan-4    N16       0.020
 HUD      plan-4    C14       0.020
 HUD      plan-4    C17       0.020
 HUD      plan-4    C18       0.020
 HUD      plan-5    C24       0.020
 HUD      plan-5    C18       0.020
 HUD      plan-5    O25       0.020
 HUD      plan-5    N26       0.020
 HUD      plan-5    HN26      0.020
 HUD      plan-6    N26       0.020
 HUD      plan-6    C24       0.020
 HUD      plan-6    C27       0.020
 HUD      plan-6    HN26      0.020
 HUD      plan-7    C33       0.020
 HUD      plan-7    C27       0.020
 HUD      plan-7    O32       0.020
 HUD      plan-7    C36       0.020
 HUD      plan-8    N35       0.020
 HUD      plan-8    C36       0.020
 HUD      plan-8    H351      0.020
 HUD      plan-8    H352      0.020
 HUD      plan-9    C36       0.020
 HUD      plan-9    C33       0.020
 HUD      plan-9    O34       0.020
 HUD      plan-9    N35       0.020
 HUD      plan-9    H352      0.020
 HUD      plan-9    H351      0.020
# ------------------------------------------------------