File: 9HI.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
9HI      9HI '"(3R,5R)-7-{3-[(4-carbamoylphenyl)su' non-polymer        80  46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9HI
#
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
 9HI           O7     O    OC       -0.500      0.000    0.000    0.000
 9HI           C36    C    C         0.000     -1.121    0.216    0.511
 9HI           O6     O    OC       -0.500     -1.205    0.823    1.602
 9HI           C35    C    CH2       0.000     -2.371   -0.254   -0.186
 9HI           H35    H    H         0.000     -2.337   -1.340   -0.300
 9HI           H35A   H    H         0.000     -2.435    0.212   -1.171
 9HI           C11    C    CH1       0.000     -3.596    0.135    0.645
 9HI           H11    H    H         0.000     -3.581    1.217    0.835
 9HI           O3     O    OH1       0.000     -3.570   -0.568    1.889
 9HI           HO3    H    H         0.000     -3.583   -1.520    1.721
 9HI           C10    C    CH2       0.000     -4.869   -0.231   -0.122
 9HI           H10    H    H         0.000     -4.927   -1.316   -0.233
 9HI           H10A   H    H         0.000     -4.845    0.234   -1.109
 9HI           C9     C    CH1       0.000     -6.091    0.269    0.651
 9HI           H9     H    H         0.000     -5.988    1.347    0.841
 9HI           O4     O    OH1       0.000     -6.186   -0.427    1.895
 9HI           HO4    H    H         0.000     -6.276   -1.375    1.728
 9HI           C8     C    CH2       0.000     -7.354    0.014   -0.173
 9HI           H8     H    H         0.000     -7.503   -1.061   -0.287
 9HI           H8A    H    H         0.000     -7.244    0.471   -1.159
 9HI           C7     C    CH2       0.000     -8.562    0.626    0.542
 9HI           H7     H    H         0.000     -8.449    1.712    0.582
 9HI           H7A    H    H         0.000     -8.622    0.230    1.558
 9HI           N1     N    NR5       0.000     -9.785    0.287   -0.189
 9HI           C12    C    CR5       0.000    -10.384    1.066   -1.136
 9HI           C6     C    CH1       0.000     -9.896    2.415   -1.595
 9HI           H6     H    H         0.000     -8.981    2.680   -1.048
 9HI           C14    C    CH3       0.000     -9.598    2.365   -3.095
 9HI           H14B   H    H         0.000     -9.660    3.342   -3.502
 9HI           H14A   H    H         0.000     -8.623    1.981   -3.250
 9HI           H14    H    H         0.000    -10.304    1.738   -3.577
 9HI           C13    C    CH3       0.000    -10.975    3.466   -1.325
 9HI           H13B   H    H         0.000    -10.755    4.347   -1.871
 9HI           H13A   H    H         0.000    -11.918    3.091   -1.627
 9HI           H13    H    H         0.000    -10.999    3.690   -0.290
 9HI           C2     C    CR5       0.000    -11.482    0.433   -1.594
 9HI           C1     C    CR5       0.000    -11.585   -0.801   -0.908
 9HI           C31    C    CR6       0.000    -12.638   -1.827   -1.089
 9HI           C16    C    CR16      0.000    -12.716   -2.548   -2.280
 9HI           H16    H    H         0.000    -12.003   -2.362   -3.074
 9HI           C19    C    CR16      0.000    -13.702   -3.498   -2.446
 9HI           H19    H    H         0.000    -13.766   -4.055   -3.372
 9HI           C28    C    CR6       0.000    -14.611   -3.741   -1.428
 9HI           F2     F    F         0.000    -15.575   -4.673   -1.595
 9HI           C25    C    CR16      0.000    -13.555   -2.075   -0.068
 9HI           H25    H    H         0.000    -13.498   -1.518    0.859
 9HI           C22    C    CR16      0.000    -14.535   -3.031   -0.242
 9HI           H22    H    H         0.000    -15.246   -3.226    0.552
 9HI           C5     C    CR5       0.000    -10.511   -0.865   -0.036
 9HI           C27    C    CR6       0.000    -10.204   -1.973    0.889
 9HI           C21    C    CR16      0.000    -10.026   -1.721    2.252
 9HI           H21    H    H         0.000    -10.113   -0.711    2.633
 9HI           C24    C    CR16      0.000     -9.740   -2.761    3.111
 9HI           H24    H    H         0.000     -9.603   -2.566    4.168
 9HI           C30    C    CR6       0.000     -9.627   -4.054    2.627
 9HI           F1     F    F         0.000     -9.347   -5.068    3.473
 9HI           C18    C    CR16      0.000    -10.089   -3.279    0.407
 9HI           H18    H    H         0.000    -10.224   -3.481   -0.649
 9HI           C15    C    CR16      0.000     -9.802   -4.311    1.276
 9HI           H15    H    H         0.000     -9.714   -5.324    0.902
 9HI           S1     S    ST        0.000    -12.590    1.033   -2.825
 9HI           O1     O    OS        0.000    -12.905   -0.076   -3.656
 9HI           O2     O    OS        0.000    -12.024    2.239   -3.320
 9HI           N2     N    NH1       0.000    -13.995    1.456   -2.057
 9HI           HN2    H    H         0.000    -14.848    0.951   -2.252
 9HI           C32    C    CR6       0.000    -14.000    2.504   -1.144
 9HI           C17    C    CR16      0.000    -14.549    3.733   -1.501
 9HI           H17    H    H         0.000    -14.968    3.871   -2.491
 9HI           C26    C    CR16      0.000    -13.460    2.323    0.125
 9HI           H26    H    H         0.000    -13.033    1.366    0.400
 9HI           C23    C    CR16      0.000    -13.467    3.358    1.033
 9HI           H23    H    H         0.000    -13.047    3.216    2.021
 9HI           C29    C    CR6       0.000    -14.019    4.592    0.677
 9HI           C20    C    CR16      0.000    -14.560    4.771   -0.598
 9HI           H20    H    H         0.000    -14.988    5.726   -0.876
 9HI           C3     C    C         0.000    -14.030    5.703    1.648
 9HI           O5     O    O         0.000    -14.510    6.776    1.338
 9HI           N3     N    NH2       0.000    -13.508    5.528    2.878
 9HI           HN3A   H    H         0.000    -13.106    4.636    3.140
 9HI           HN3    H    H         0.000    -13.513    6.288    3.548
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
 9HI      O7     n/a    C36    START
 9HI      C36    O7     C35    .
 9HI      O6     C36    .      .
 9HI      C35    C36    C11    .
 9HI      H35    C35    .      .
 9HI      H35A   C35    .      .
 9HI      C11    C35    C10    .
 9HI      H11    C11    .      .
 9HI      O3     C11    HO3    .
 9HI      HO3    O3     .      .
 9HI      C10    C11    C9     .
 9HI      H10    C10    .      .
 9HI      H10A   C10    .      .
 9HI      C9     C10    C8     .
 9HI      H9     C9     .      .
 9HI      O4     C9     HO4    .
 9HI      HO4    O4     .      .
 9HI      C8     C9     C7     .
 9HI      H8     C8     .      .
 9HI      H8A    C8     .      .
 9HI      C7     C8     N1     .
 9HI      H7     C7     .      .
 9HI      H7A    C7     .      .
 9HI      N1     C7     C12    .
 9HI      C12    N1     C2     .
 9HI      C6     C12    C13    .
 9HI      H6     C6     .      .
 9HI      C14    C6     H14    .
 9HI      H14B   C14    .      .
 9HI      H14A   C14    .      .
 9HI      H14    C14    .      .
 9HI      C13    C6     H13    .
 9HI      H13B   C13    .      .
 9HI      H13A   C13    .      .
 9HI      H13    C13    .      .
 9HI      C2     C12    S1     .
 9HI      C1     C2     C5     .
 9HI      C31    C1     C25    .
 9HI      C16    C31    C19    .
 9HI      H16    C16    .      .
 9HI      C19    C16    C28    .
 9HI      H19    C19    .      .
 9HI      C28    C19    F2     .
 9HI      F2     C28    .      .
 9HI      C25    C31    C22    .
 9HI      H25    C25    .      .
 9HI      C22    C25    H22    .
 9HI      H22    C22    .      .
 9HI      C5     C1     C27    .
 9HI      C27    C5     C18    .
 9HI      C21    C27    C24    .
 9HI      H21    C21    .      .
 9HI      C24    C21    C30    .
 9HI      H24    C24    .      .
 9HI      C30    C24    F1     .
 9HI      F1     C30    .      .
 9HI      C18    C27    C15    .
 9HI      H18    C18    .      .
 9HI      C15    C18    H15    .
 9HI      H15    C15    .      .
 9HI      S1     C2     N2     .
 9HI      O1     S1     .      .
 9HI      O2     S1     .      .
 9HI      N2     S1     C32    .
 9HI      HN2    N2     .      .
 9HI      C32    N2     C26    .
 9HI      C17    C32    H17    .
 9HI      H17    C17    .      .
 9HI      C26    C32    C23    .
 9HI      H26    C26    .      .
 9HI      C23    C26    C29    .
 9HI      H23    C23    .      .
 9HI      C29    C23    C3     .
 9HI      C20    C29    H20    .
 9HI      H20    C20    .      .
 9HI      C3     C29    N3     .
 9HI      O5     C3     .      .
 9HI      N3     C3     HN3    .
 9HI      HN3A   N3     .      .
 9HI      HN3    N3     .      END
 9HI      N1     C5     .    ADD
 9HI      C15    C30    .    ADD
 9HI      C17    C20    .    ADD
 9HI      C22    C28    .    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
 9HI      N1     C7        single      1.462    0.020
 9HI      N1     C5        single      1.337    0.020
 9HI      C12    N1        single      1.337    0.020
 9HI      N3     C3        single      1.332    0.020
 9HI      HN3    N3        single      1.010    0.020
 9HI      HN3A   N3        single      1.010    0.020
 9HI      C27    C5        single      1.490    0.020
 9HI      C5     C1        double      1.490    0.020
 9HI      C13    C6        single      1.524    0.020
 9HI      C6     C12       single      1.480    0.020
 9HI      C14    C6        single      1.524    0.020
 9HI      H6     C6        single      1.099    0.020
 9HI      C7     C8        single      1.524    0.020
 9HI      H7     C7        single      1.092    0.020
 9HI      H7A    C7        single      1.092    0.020
 9HI      C8     C9        single      1.524    0.020
 9HI      H8     C8        single      1.092    0.020
 9HI      H8A    C8        single      1.092    0.020
 9HI      C9     C10       single      1.524    0.020
 9HI      C10    C11       single      1.524    0.020
 9HI      H10    C10       single      1.092    0.020
 9HI      H10A   C10       single      1.092    0.020
 9HI      H13    C13       single      1.059    0.020
 9HI      H13A   C13       single      1.059    0.020
 9HI      H13B   C13       single      1.059    0.020
 9HI      C15    C18       double      1.390    0.020
 9HI      C15    C30       single      1.390    0.020
 9HI      H15    C15       single      1.083    0.020
 9HI      C17    C20       double      1.390    0.020
 9HI      C17    C32       single      1.390    0.020
 9HI      H17    C17       single      1.083    0.020
 9HI      C20    C29       single      1.390    0.020
 9HI      H20    C20       single      1.083    0.020
 9HI      C21    C27       double      1.390    0.020
 9HI      C24    C21       single      1.390    0.020
 9HI      H21    C21       single      1.083    0.020
 9HI      C22    C28       double      1.390    0.020
 9HI      C22    C25       single      1.390    0.020
 9HI      H22    C22       single      1.083    0.020
 9HI      C30    C24       double      1.390    0.020
 9HI      H24    C24       single      1.083    0.020
 9HI      C23    C26       single      1.390    0.020
 9HI      C26    C32       double      1.390    0.020
 9HI      H26    C26       single      1.083    0.020
 9HI      C28    C19       single      1.390    0.020
 9HI      F2     C28       single      1.345    0.020
 9HI      O5     C3        double      1.220    0.020
 9HI      C3     C29       single      1.500    0.020
 9HI      C29    C23       double      1.390    0.020
 9HI      H23    C23       single      1.083    0.020
 9HI      C32    N2        single      1.350    0.020
 9HI      N2     S1        single      1.600    0.020
 9HI      HN2    N2        single      1.010    0.020
 9HI      S1     C2        single      1.645    0.020
 9HI      O1     S1        double      1.436    0.020
 9HI      O2     S1        double      1.436    0.020
 9HI      C2     C12       double      1.490    0.020
 9HI      C1     C2        single      1.490    0.020
 9HI      C31    C1        single      1.490    0.020
 9HI      C16    C31       single      1.390    0.020
 9HI      C25    C31       double      1.390    0.020
 9HI      H25    C25       single      1.083    0.020
 9HI      C19    C16       double      1.390    0.020
 9HI      H16    C16       single      1.083    0.020
 9HI      H19    C19       single      1.083    0.020
 9HI      H14    C14       single      1.059    0.020
 9HI      H14A   C14       single      1.059    0.020
 9HI      H14B   C14       single      1.059    0.020
 9HI      C18    C27       single      1.390    0.020
 9HI      F1     C30       single      1.345    0.020
 9HI      H18    C18       single      1.083    0.020
 9HI      O4     C9        single      1.432    0.020
 9HI      H9     C9        single      1.099    0.020
 9HI      HO4    O4        single      0.967    0.020
 9HI      O3     C11       single      1.432    0.020
 9HI      C11    C35       single      1.524    0.020
 9HI      H11    C11       single      1.099    0.020
 9HI      HO3    O3        single      0.967    0.020
 9HI      C35    C36       single      1.510    0.020
 9HI      H35    C35       single      1.092    0.020
 9HI      H35A   C35       single      1.092    0.020
 9HI      O6     C36       deloc       1.250    0.020
 9HI      C36    O7        deloc       1.250    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
 9HI      O7     C36    O6      123.000    3.000
 9HI      O7     C36    C35     118.500    3.000
 9HI      O6     C36    C35     118.500    3.000
 9HI      C36    C35    H35     109.470    3.000
 9HI      C36    C35    H35A    109.470    3.000
 9HI      C36    C35    C11     109.470    3.000
 9HI      H35    C35    H35A    107.900    3.000
 9HI      H35    C35    C11     109.470    3.000
 9HI      H35A   C35    C11     109.470    3.000
 9HI      C35    C11    H11     108.340    3.000
 9HI      C35    C11    O3      109.470    3.000
 9HI      C35    C11    C10     109.470    3.000
 9HI      H11    C11    O3      109.470    3.000
 9HI      H11    C11    C10     108.340    3.000
 9HI      O3     C11    C10     109.470    3.000
 9HI      C11    O3     HO3     109.470    3.000
 9HI      C11    C10    H10     109.470    3.000
 9HI      C11    C10    H10A    109.470    3.000
 9HI      C11    C10    C9      111.000    3.000
 9HI      H10    C10    H10A    107.900    3.000
 9HI      H10    C10    C9      109.470    3.000
 9HI      H10A   C10    C9      109.470    3.000
 9HI      C10    C9     H9      108.340    3.000
 9HI      C10    C9     O4      109.470    3.000
 9HI      C10    C9     C8      109.470    3.000
 9HI      H9     C9     O4      109.470    3.000
 9HI      H9     C9     C8      108.340    3.000
 9HI      O4     C9     C8      109.470    3.000
 9HI      C9     O4     HO4     109.470    3.000
 9HI      C9     C8     H8      109.470    3.000
 9HI      C9     C8     H8A     109.470    3.000
 9HI      C9     C8     C7      111.000    3.000
 9HI      H8     C8     H8A     107.900    3.000
 9HI      H8     C8     C7      109.470    3.000
 9HI      H8A    C8     C7      109.470    3.000
 9HI      C8     C7     H7      109.470    3.000
 9HI      C8     C7     H7A     109.470    3.000
 9HI      C8     C7     N1      109.500    3.000
 9HI      H7     C7     H7A     107.900    3.000
 9HI      H7     C7     N1      109.500    3.000
 9HI      H7A    C7     N1      109.500    3.000
 9HI      C7     N1     C12     126.000    3.000
 9HI      C7     N1     C5      126.000    3.000
 9HI      C12    N1     C5      108.000    3.000
 9HI      N1     C12    C6      126.000    3.000
 9HI      N1     C12    C2      108.000    3.000
 9HI      C6     C12    C2      126.000    3.000
 9HI      C12    C6     H6      109.470    3.000
 9HI      C12    C6     C14     109.470    3.000
 9HI      C12    C6     C13     109.470    3.000
 9HI      H6     C6     C14     108.340    3.000
 9HI      H6     C6     C13     108.340    3.000
 9HI      C14    C6     C13     111.000    3.000
 9HI      C6     C14    H14B    109.470    3.000
 9HI      C6     C14    H14A    109.470    3.000
 9HI      C6     C14    H14     109.470    3.000
 9HI      H14B   C14    H14A    109.470    3.000
 9HI      H14B   C14    H14     109.470    3.000
 9HI      H14A   C14    H14     109.470    3.000
 9HI      C6     C13    H13B    109.470    3.000
 9HI      C6     C13    H13A    109.470    3.000
 9HI      C6     C13    H13     109.470    3.000
 9HI      H13B   C13    H13A    109.470    3.000
 9HI      H13B   C13    H13     109.470    3.000
 9HI      H13A   C13    H13     109.470    3.000
 9HI      C12    C2     C1      108.000    3.000
 9HI      C12    C2     S1      108.000    3.000
 9HI      C1     C2     S1      108.000    3.000
 9HI      C2     C1     C31     126.000    3.000
 9HI      C2     C1     C5      108.000    3.000
 9HI      C31    C1     C5      126.000    3.000
 9HI      C1     C31    C16     120.000    3.000
 9HI      C1     C31    C25     120.000    3.000
 9HI      C16    C31    C25     120.000    3.000
 9HI      C31    C16    H16     120.000    3.000
 9HI      C31    C16    C19     120.000    3.000
 9HI      H16    C16    C19     120.000    3.000
 9HI      C16    C19    H19     120.000    3.000
 9HI      C16    C19    C28     120.000    3.000
 9HI      H19    C19    C28     120.000    3.000
 9HI      C19    C28    F2      120.000    3.000
 9HI      C19    C28    C22     120.000    3.000
 9HI      F2     C28    C22     120.000    3.000
 9HI      C31    C25    H25     120.000    3.000
 9HI      C31    C25    C22     120.000    3.000
 9HI      H25    C25    C22     120.000    3.000
 9HI      C25    C22    H22     120.000    3.000
 9HI      C25    C22    C28     120.000    3.000
 9HI      H22    C22    C28     120.000    3.000
 9HI      C1     C5     C27     126.000    3.000
 9HI      C1     C5     N1      108.000    3.000
 9HI      C27    C5     N1      126.000    3.000
 9HI      C5     C27    C21     120.000    3.000
 9HI      C5     C27    C18     120.000    3.000
 9HI      C21    C27    C18     120.000    3.000
 9HI      C27    C21    H21     120.000    3.000
 9HI      C27    C21    C24     120.000    3.000
 9HI      H21    C21    C24     120.000    3.000
 9HI      C21    C24    H24     120.000    3.000
 9HI      C21    C24    C30     120.000    3.000
 9HI      H24    C24    C30     120.000    3.000
 9HI      C24    C30    F1      120.000    3.000
 9HI      C24    C30    C15     120.000    3.000
 9HI      F1     C30    C15     120.000    3.000
 9HI      C27    C18    H18     120.000    3.000
 9HI      C27    C18    C15     120.000    3.000
 9HI      H18    C18    C15     120.000    3.000
 9HI      C18    C15    H15     120.000    3.000
 9HI      C18    C15    C30     120.000    3.000
 9HI      H15    C15    C30     120.000    3.000
 9HI      C2     S1     O1      109.500    3.000
 9HI      C2     S1     O2      109.500    3.000
 9HI      C2     S1     N2      109.500    3.000
 9HI      O1     S1     O2      109.500    3.000
 9HI      O1     S1     N2      109.500    3.000
 9HI      O2     S1     N2      109.500    3.000
 9HI      S1     N2     HN2     120.000    3.000
 9HI      S1     N2     C32     120.000    3.000
 9HI      HN2    N2     C32     120.000    3.000
 9HI      N2     C32    C17     120.000    3.000
 9HI      N2     C32    C26     120.000    3.000
 9HI      C17    C32    C26     120.000    3.000
 9HI      C32    C17    H17     120.000    3.000
 9HI      C32    C17    C20     120.000    3.000
 9HI      H17    C17    C20     120.000    3.000
 9HI      C32    C26    H26     120.000    3.000
 9HI      C32    C26    C23     120.000    3.000
 9HI      H26    C26    C23     120.000    3.000
 9HI      C26    C23    H23     120.000    3.000
 9HI      C26    C23    C29     120.000    3.000
 9HI      H23    C23    C29     120.000    3.000
 9HI      C23    C29    C20     120.000    3.000
 9HI      C23    C29    C3      120.000    3.000
 9HI      C20    C29    C3      120.000    3.000
 9HI      C29    C20    H20     120.000    3.000
 9HI      C29    C20    C17     120.000    3.000
 9HI      H20    C20    C17     120.000    3.000
 9HI      C29    C3     O5      120.500    3.000
 9HI      C29    C3     N3      120.000    3.000
 9HI      O5     C3     N3      123.000    3.000
 9HI      C3     N3     HN3A    120.000    3.000
 9HI      C3     N3     HN3     120.000    3.000
 9HI      HN3A   N3     HN3     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
 9HI      var_1    O7     C36    C35    C11     -179.992   20.000   3
 9HI      var_2    C36    C35    C11    C10      174.986   20.000   3
 9HI      var_3    C35    C11    O3     HO3      -60.004   20.000   1
 9HI      var_4    C35    C11    C10    C9      -175.006   20.000   3
 9HI      var_5    C11    C10    C9     C8       175.001   20.000   3
 9HI      var_6    C10    C9     O4     HO4      -59.989   20.000   1
 9HI      var_7    C10    C9     C8     C7      -174.998   20.000   3
 9HI      var_8    C9     C8     C7     N1      -175.343   20.000   3
 9HI      var_9    C8     C7     N1     C12      -94.264   20.000   1
 9HI      CONST_1  C7     N1     C5     C1       180.000    0.000   0
 9HI      CONST_2  C7     N1     C12    C2       180.000    0.000   0
 9HI      var_10   N1     C12    C6     C13     -120.174   20.000   1
 9HI      var_11   C12    C6     C14    H14       36.051   20.000   3
 9HI      var_12   C12    C6     C13    H13       75.179   20.000   3
 9HI      CONST_3  N1     C12    C2     S1       180.000    0.000   0
 9HI      CONST_4  C12    C2     C1     C5         0.000    0.000   0
 9HI      var_13   C2     C1     C31    C25     -111.858   20.000   1
 9HI      CONST_5  C1     C31    C16    C19      180.000    0.000   0
 9HI      CONST_6  C31    C16    C19    C28        0.000    0.000   0
 9HI      CONST_7  C16    C19    C28    F2       180.000    0.000   0
 9HI      CONST_8  C1     C31    C25    C22      180.000    0.000   0
 9HI      CONST_9  C31    C25    C22    C28        0.000    0.000   0
 9HI      CONST_10 C25    C22    C28    C19        0.000    0.000   0
 9HI      CONST_11 C2     C1     C5     C27      180.000    0.000   0
 9HI      var_14   C1     C5     C27    C18       54.274   20.000   1
 9HI      CONST_12 C5     C27    C21    C24      180.000    0.000   0
 9HI      CONST_13 C27    C21    C24    C30        0.000    0.000   0
 9HI      CONST_14 C21    C24    C30    F1       180.000    0.000   0
 9HI      CONST_15 C5     C27    C18    C15      180.000    0.000   0
 9HI      CONST_16 C27    C18    C15    C30        0.000    0.000   0
 9HI      CONST_17 C18    C15    C30    C24        0.000    0.000   0
 9HI      var_15   C12    C2     S1     N2      -108.037   20.000   1
 9HI      var_16   C2     S1     N2     C32       65.141   20.000   1
 9HI      var_17   S1     N2     C32    C26      -75.424   20.000   1
 9HI      CONST_18 N2     C32    C17    C20      180.000    0.000   0
 9HI      CONST_19 C32    C17    C20    C29        0.000    0.000   0
 9HI      CONST_20 N2     C32    C26    C23      180.000    0.000   0
 9HI      CONST_21 C32    C26    C23    C29        0.000    0.000   0
 9HI      CONST_22 C26    C23    C29    C3       180.000    0.000   0
 9HI      CONST_23 C23    C29    C20    C17        0.000    0.000   0
 9HI      var_18   C23    C29    C3     N3         0.047   20.000   1
 9HI      CONST_24 C29    C3     N3     HN3      180.000    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
 9HI      chir_01  C6     C13    C12    C14       negativ
 9HI      chir_02  S1     N2     O1     O2        negativ
 9HI      chir_03  C9     C8     C10    O4        positiv
 9HI      chir_04  C11    C10    O3     C35       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
 9HI      plan-1    N1        0.020
 9HI      plan-1    C5        0.020
 9HI      plan-1    C7        0.020
 9HI      plan-1    C12       0.020
 9HI      plan-1    C2        0.020
 9HI      plan-1    C1        0.020
 9HI      plan-1    C27       0.020
 9HI      plan-1    S1        0.020
 9HI      plan-1    C31       0.020
 9HI      plan-1    C6        0.020
 9HI      plan-2    N3        0.020
 9HI      plan-2    C3        0.020
 9HI      plan-2    HN3       0.020
 9HI      plan-2    HN3A      0.020
 9HI      plan-3    C15       0.020
 9HI      plan-3    C30       0.020
 9HI      plan-3    C18       0.020
 9HI      plan-3    H15       0.020
 9HI      plan-3    C21       0.020
 9HI      plan-3    C24       0.020
 9HI      plan-3    C27       0.020
 9HI      plan-3    H21       0.020
 9HI      plan-3    H24       0.020
 9HI      plan-3    C5        0.020
 9HI      plan-3    F1        0.020
 9HI      plan-3    H18       0.020
 9HI      plan-4    C17       0.020
 9HI      plan-4    C20       0.020
 9HI      plan-4    C32       0.020
 9HI      plan-4    H17       0.020
 9HI      plan-4    C26       0.020
 9HI      plan-4    C29       0.020
 9HI      plan-4    C23       0.020
 9HI      plan-4    H20       0.020
 9HI      plan-4    H26       0.020
 9HI      plan-4    C3        0.020
 9HI      plan-4    H23       0.020
 9HI      plan-4    N2        0.020
 9HI      plan-4    HN2       0.020
 9HI      plan-5    C22       0.020
 9HI      plan-5    C28       0.020
 9HI      plan-5    C25       0.020
 9HI      plan-5    H22       0.020
 9HI      plan-5    C31       0.020
 9HI      plan-5    C16       0.020
 9HI      plan-5    C19       0.020
 9HI      plan-5    F2        0.020
 9HI      plan-5    C1        0.020
 9HI      plan-5    H25       0.020
 9HI      plan-5    H16       0.020
 9HI      plan-5    H19       0.020
 9HI      plan-6    C3        0.020
 9HI      plan-6    N3        0.020
 9HI      plan-6    O5        0.020
 9HI      plan-6    C29       0.020
 9HI      plan-6    HN3A      0.020
 9HI      plan-6    HN3       0.020
 9HI      plan-7    N2        0.020
 9HI      plan-7    C32       0.020
 9HI      plan-7    S1        0.020
 9HI      plan-7    HN2       0.020
 9HI      plan-8    C36       0.020
 9HI      plan-8    C35       0.020
 9HI      plan-8    O6        0.020
 9HI      plan-8    O7        0.020
# ------------------------------------------------------