File: 3II.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
3II      3II 'N-[2-(2,4-dichlorophenyl)ethyl]-2-{8' non-polymer        77  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3II
#
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
 3II           CL43   CL   CL        0.000      0.000    0.000    0.000
 3II           C42    C    CR6       0.000      0.626    1.162   -1.128
 3II           C41    C    CR16      0.000      1.579    0.781   -2.057
 3II           H41    H    H         0.000      1.934   -0.242   -2.080
 3II           C39    C    CR6       0.000      2.077    1.707   -2.954
 3II           CL40   CL   CL        0.000      3.278    1.232   -4.115
 3II           C38    C    CR16      0.000      1.619    3.013   -2.927
 3II           H38    H    H         0.000      2.009    3.738   -3.631
 3II           C37    C    CR16      0.000      0.664    3.391   -2.003
 3II           H37    H    H         0.000      0.306    4.413   -1.982
 3II           C36    C    CR6       0.000      0.165    2.466   -1.105
 3II           C35    C    CH2       0.000     -0.877    2.879   -0.099
 3II           H35    H    H         0.000     -0.857    3.965    0.021
 3II           H35A   H    H         0.000     -0.664    2.405    0.861
 3II           C34    C    CH2       0.000     -2.260    2.445   -0.588
 3II           H34    H    H         0.000     -2.278    1.360   -0.708
 3II           H34A   H    H         0.000     -2.471    2.920   -1.548
 3II           N33    N    NH1       0.000     -3.273    2.846    0.391
 3II           HN33   H    H         0.000     -2.998    3.334    1.232
 3II           C29    C    C         0.000     -4.573    2.567    0.170
 3II           O32    O    O         0.000     -4.903    1.982   -0.840
 3II           C25    C    CH2       0.000     -5.615    2.980    1.176
 3II           H25    H    H         0.000     -5.594    4.065    1.296
 3II           H25A   H    H         0.000     -5.402    2.505    2.136
 3II           N21    N    N         0.000     -6.940    2.564    0.707
 3II           C14    C    C         0.000     -7.524    1.378    0.979
 3II           O22    O    O         0.000     -7.049    0.491    1.655
 3II           C23    C    CH2       0.000     -7.834    3.374   -0.128
 3II           H23    H    H         0.000     -7.283    3.860   -0.936
 3II           H23A   H    H         0.000     -8.348    4.132    0.467
 3II           N20    N    NT        0.000     -8.827    2.434   -0.700
 3II           C24    C    CR6       0.000    -10.076    3.044   -0.831
 3II           C27    C    CR16      0.000    -11.190    2.284   -1.164
 3II           H27    H    H         0.000    -11.090    1.217   -1.324
 3II           C28    C    CR16      0.000    -12.425    2.890   -1.291
 3II           H28    H    H         0.000    -13.294    2.298   -1.550
 3II           C30    C    CR16      0.000    -12.553    4.252   -1.088
 3II           H30    H    H         0.000    -13.522    4.725   -1.185
 3II           C31    C    CR16      0.000    -11.444    5.012   -0.762
 3II           H31    H    H         0.000    -11.547    6.079   -0.608
 3II           C26    C    CR16      0.000    -10.207    4.413   -0.633
 3II           H26    H    H         0.000     -9.339    5.009   -0.378
 3II           C12    C    CT        0.000     -8.870    1.345    0.298
 3II           C9     C    CH2       0.000     -9.078    0.008   -0.400
 3II           H9     H    H         0.000     -8.275   -0.155   -1.122
 3II           H9A    H    H         0.000    -10.038    0.015   -0.921
 3II           C10    C    CH2       0.000     -9.068   -1.118    0.640
 3II           H10A   H    H         0.000     -8.076   -1.196    1.090
 3II           H10    H    H         0.000     -9.325   -2.066    0.162
 3II           C13    C    CH2       0.000     -9.985    1.602    1.306
 3II           H13    H    H         0.000    -10.947    1.614    0.789
 3II           H13A   H    H         0.000     -9.822    2.568    1.790
 3II           C11    C    CH2       0.000     -9.983    0.492    2.363
 3II           H11    H    H         0.000    -10.846    0.608    3.023
 3II           H11A   H    H         0.000     -9.066    0.543    2.952
 3II           N8     N    N         0.000    -10.057   -0.807    1.681
 3II           C3     C    C         0.000    -11.017   -1.697    2.002
 3II           O7     O    O         0.000    -11.897   -1.387    2.782
 3II           C2     C    CR6       0.000    -11.001   -3.045    1.408
 3II           C4     C    CR6       0.000    -12.136   -3.534    0.744
 3II           O17    O    O2        0.000    -13.253   -2.770    0.649
 3II           C18    C    CH3       0.000    -14.370   -3.336   -0.041
 3II           H18B   H    H         0.000    -15.171   -2.643   -0.045
 3II           H18A   H    H         0.000    -14.093   -3.560   -1.038
 3II           H18    H    H         0.000    -14.675   -4.224    0.449
 3II           C15    C    CR16      0.000    -12.113   -4.802    0.188
 3II           H15    H    H         0.000    -12.987   -5.185   -0.325
 3II           C16    C    CR6       0.000    -10.971   -5.583    0.287
 3II           O5     O    O2        0.000    -10.953   -6.825   -0.259
 3II           C6     C    CH3       0.000     -9.744   -7.576   -0.122
 3II           H6B    H    H         0.000     -9.529   -7.714    0.906
 3II           H6A    H    H         0.000     -9.860   -8.520   -0.587
 3II           H6     H    H         0.000     -8.948   -7.051   -0.581
 3II           C19    C    CR16      0.000     -9.842   -5.095    0.939
 3II           H19    H    H         0.000     -8.950   -5.706    1.004
 3II           C1     C    CR16      0.000     -9.855   -3.840    1.501
 3II           H1     H    H         0.000     -8.978   -3.468    2.016
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
 3II      CL43   n/a    C42    START
 3II      C42    CL43   C36    .
 3II      C41    C42    C39    .
 3II      H41    C41    .      .
 3II      C39    C41    C38    .
 3II      CL40   C39    .      .
 3II      C38    C39    C37    .
 3II      H38    C38    .      .
 3II      C37    C38    H37    .
 3II      H37    C37    .      .
 3II      C36    C42    C35    .
 3II      C35    C36    C34    .
 3II      H35    C35    .      .
 3II      H35A   C35    .      .
 3II      C34    C35    N33    .
 3II      H34    C34    .      .
 3II      H34A   C34    .      .
 3II      N33    C34    C29    .
 3II      HN33   N33    .      .
 3II      C29    N33    C25    .
 3II      O32    C29    .      .
 3II      C25    C29    N21    .
 3II      H25    C25    .      .
 3II      H25A   C25    .      .
 3II      N21    C25    C23    .
 3II      C14    N21    O22    .
 3II      O22    C14    .      .
 3II      C23    N21    N20    .
 3II      H23    C23    .      .
 3II      H23A   C23    .      .
 3II      N20    C23    C12    .
 3II      C24    N20    C27    .
 3II      C27    C24    C28    .
 3II      H27    C27    .      .
 3II      C28    C27    C30    .
 3II      H28    C28    .      .
 3II      C30    C28    C31    .
 3II      H30    C30    .      .
 3II      C31    C30    C26    .
 3II      H31    C31    .      .
 3II      C26    C31    H26    .
 3II      H26    C26    .      .
 3II      C12    N20    C13    .
 3II      C9     C12    C10    .
 3II      H9     C9     .      .
 3II      H9A    C9     .      .
 3II      C10    C9     H10    .
 3II      H10A   C10    .      .
 3II      H10    C10    .      .
 3II      C13    C12    C11    .
 3II      H13    C13    .      .
 3II      H13A   C13    .      .
 3II      C11    C13    N8     .
 3II      H11    C11    .      .
 3II      H11A   C11    .      .
 3II      N8     C11    C3     .
 3II      C3     N8     C2     .
 3II      O7     C3     .      .
 3II      C2     C3     C4     .
 3II      C4     C2     C15    .
 3II      O17    C4     C18    .
 3II      C18    O17    H18    .
 3II      H18B   C18    .      .
 3II      H18A   C18    .      .
 3II      H18    C18    .      .
 3II      C15    C4     C16    .
 3II      H15    C15    .      .
 3II      C16    C15    C19    .
 3II      O5     C16    C6     .
 3II      C6     O5     H6     .
 3II      H6B    C6     .      .
 3II      H6A    C6     .      .
 3II      H6     C6     .      .
 3II      C19    C16    C1     .
 3II      H19    C19    .      .
 3II      C1     C19    H1     .
 3II      H1     C1     .      END
 3II      C1     C2     .    ADD
 3II      N8     C10    .    ADD
 3II      C12    C14    .    ADD
 3II      C24    C26    .    ADD
 3II      C36    C37    .    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
 3II      C1     C2        single      1.390    0.020
 3II      H1     C1        single      1.083    0.020
 3II      C2     C3        single      1.500    0.020
 3II      C4     C2        double      1.487    0.020
 3II      O7     C3        double      1.220    0.020
 3II      O17    C4        single      1.370    0.020
 3II      O5     C16       single      1.370    0.020
 3II      C6     O5        single      1.426    0.020
 3II      H6     C6        single      1.059    0.020
 3II      H6A    C6        single      1.059    0.020
 3II      H6B    C6        single      1.059    0.020
 3II      C3     N8        single      1.330    0.020
 3II      N8     C11       single      1.455    0.020
 3II      C9     C12       single      1.524    0.020
 3II      H9     C9        single      1.092    0.020
 3II      H9A    C9        single      1.092    0.020
 3II      N8     C10       single      1.455    0.020
 3II      C10    C9        single      1.524    0.020
 3II      H10    C10       single      1.092    0.020
 3II      H10A   C10       single      1.092    0.020
 3II      C11    C13       single      1.524    0.020
 3II      H11    C11       single      1.092    0.020
 3II      H11A   C11       single      1.092    0.020
 3II      C12    N20       single      1.472    0.020
 3II      C13    C12       single      1.524    0.020
 3II      H13    C13       single      1.092    0.020
 3II      H13A   C13       single      1.092    0.020
 3II      C12    C14       single      1.507    0.020
 3II      C15    C4        single      1.390    0.020
 3II      H15    C15       single      1.083    0.020
 3II      C16    C15       double      1.390    0.020
 3II      C18    O17       single      1.426    0.020
 3II      H18    C18       single      1.059    0.020
 3II      H18A   C18       single      1.059    0.020
 3II      H18B   C18       single      1.059    0.020
 3II      C1     C19       double      1.390    0.020
 3II      C19    C16       single      1.390    0.020
 3II      H19    C19       single      1.083    0.020
 3II      C24    N20       single      1.405    0.020
 3II      C14    N21       single      1.330    0.020
 3II      C23    N21       single      1.455    0.020
 3II      O22    C14       double      1.220    0.020
 3II      N20    C23       single      1.469    0.020
 3II      H23    C23       single      1.092    0.020
 3II      H23A   C23       single      1.092    0.020
 3II      C24    C26       double      1.390    0.020
 3II      C27    C24       single      1.390    0.020
 3II      N21    C25       single      1.455    0.020
 3II      C25    C29       single      1.510    0.020
 3II      H25    C25       single      1.092    0.020
 3II      H25A   C25       single      1.092    0.020
 3II      C26    C31       single      1.390    0.020
 3II      H26    C26       single      1.083    0.020
 3II      C28    C27       double      1.390    0.020
 3II      H27    C27       single      1.083    0.020
 3II      C30    C28       single      1.390    0.020
 3II      H28    C28       single      1.083    0.020
 3II      O32    C29       double      1.220    0.020
 3II      H30    C30       single      1.083    0.020
 3II      C31    C30       double      1.390    0.020
 3II      H31    C31       single      1.083    0.020
 3II      C29    N33       single      1.330    0.020
 3II      N33    C34       single      1.450    0.020
 3II      HN33   N33       single      1.010    0.020
 3II      H34    C34       single      1.092    0.020
 3II      H34A   C34       single      1.092    0.020
 3II      C34    C35       single      1.524    0.020
 3II      H35    C35       single      1.092    0.020
 3II      H35A   C35       single      1.092    0.020
 3II      C35    C36       single      1.511    0.020
 3II      C36    C37       single      1.390    0.020
 3II      H37    C37       single      1.083    0.020
 3II      C37    C38       double      1.390    0.020
 3II      H38    C38       single      1.083    0.020
 3II      C38    C39       single      1.390    0.020
 3II      CL40   C39       single      1.795    0.020
 3II      C39    C41       double      1.390    0.020
 3II      C41    C42       single      1.390    0.020
 3II      H41    C41       single      1.083    0.020
 3II      C36    C42       double      1.487    0.020
 3II      C42    CL43      single      1.795    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
 3II      CL43   C42    C41     120.000    3.000
 3II      CL43   C42    C36     120.000    3.000
 3II      C41    C42    C36     120.000    3.000
 3II      C42    C41    H41     120.000    3.000
 3II      C42    C41    C39     120.000    3.000
 3II      H41    C41    C39     120.000    3.000
 3II      C41    C39    CL40    120.000    3.000
 3II      C41    C39    C38     120.000    3.000
 3II      CL40   C39    C38     120.000    3.000
 3II      C39    C38    H38     120.000    3.000
 3II      C39    C38    C37     120.000    3.000
 3II      H38    C38    C37     120.000    3.000
 3II      C38    C37    H37     120.000    3.000
 3II      C38    C37    C36     120.000    3.000
 3II      H37    C37    C36     120.000    3.000
 3II      C42    C36    C35     120.000    3.000
 3II      C42    C36    C37     120.000    3.000
 3II      C35    C36    C37     120.000    3.000
 3II      C36    C35    H35     109.470    3.000
 3II      C36    C35    H35A    109.470    3.000
 3II      C36    C35    C34     109.470    3.000
 3II      H35    C35    H35A    107.900    3.000
 3II      H35    C35    C34     109.470    3.000
 3II      H35A   C35    C34     109.470    3.000
 3II      C35    C34    H34     109.470    3.000
 3II      C35    C34    H34A    109.470    3.000
 3II      C35    C34    N33     112.000    3.000
 3II      H34    C34    H34A    107.900    3.000
 3II      H34    C34    N33     109.470    3.000
 3II      H34A   C34    N33     109.470    3.000
 3II      C34    N33    HN33    118.500    3.000
 3II      C34    N33    C29     121.500    3.000
 3II      HN33   N33    C29     120.000    3.000
 3II      N33    C29    O32     123.000    3.000
 3II      N33    C29    C25     116.500    3.000
 3II      O32    C29    C25     120.500    3.000
 3II      C29    C25    H25     109.470    3.000
 3II      C29    C25    H25A    109.470    3.000
 3II      C29    C25    N21     109.500    3.000
 3II      H25    C25    H25A    107.900    3.000
 3II      H25    C25    N21     109.470    3.000
 3II      H25A   C25    N21     109.470    3.000
 3II      C25    N21    C14     127.000    3.000
 3II      C25    N21    C23     120.000    3.000
 3II      C14    N21    C23     127.000    3.000
 3II      N21    C14    O22     123.000    3.000
 3II      N21    C14    C12     116.500    3.000
 3II      O22    C14    C12     120.500    3.000
 3II      N21    C23    H23     109.470    3.000
 3II      N21    C23    H23A    109.470    3.000
 3II      N21    C23    N20     109.500    3.000
 3II      H23    C23    H23A    107.900    3.000
 3II      H23    C23    N20     109.470    3.000
 3II      H23A   C23    N20     109.470    3.000
 3II      C23    N20    C24     109.500    3.000
 3II      C23    N20    C12     109.500    3.000
 3II      C24    N20    C12     109.500    3.000
 3II      N20    C24    C27     120.000    3.000
 3II      N20    C24    C26     120.000    3.000
 3II      C27    C24    C26     120.000    3.000
 3II      C24    C27    H27     120.000    3.000
 3II      C24    C27    C28     120.000    3.000
 3II      H27    C27    C28     120.000    3.000
 3II      C27    C28    H28     120.000    3.000
 3II      C27    C28    C30     120.000    3.000
 3II      H28    C28    C30     120.000    3.000
 3II      C28    C30    H30     120.000    3.000
 3II      C28    C30    C31     120.000    3.000
 3II      H30    C30    C31     120.000    3.000
 3II      C30    C31    H31     120.000    3.000
 3II      C30    C31    C26     120.000    3.000
 3II      H31    C31    C26     120.000    3.000
 3II      C31    C26    H26     120.000    3.000
 3II      C31    C26    C24     120.000    3.000
 3II      H26    C26    C24     120.000    3.000
 3II      N20    C12    C9      109.500    3.000
 3II      N20    C12    C13     109.500    3.000
 3II      N20    C12    C14     109.500    3.000
 3II      C9     C12    C13     111.000    3.000
 3II      C9     C12    C14     109.470    3.000
 3II      C13    C12    C14     109.470    3.000
 3II      C12    C9     H9      109.470    3.000
 3II      C12    C9     H9A     109.470    3.000
 3II      C12    C9     C10     111.000    3.000
 3II      H9     C9     H9A     107.900    3.000
 3II      H9     C9     C10     109.470    3.000
 3II      H9A    C9     C10     109.470    3.000
 3II      C9     C10    H10A    109.470    3.000
 3II      C9     C10    H10     109.470    3.000
 3II      C9     C10    N8      105.000    3.000
 3II      H10A   C10    H10     107.900    3.000
 3II      H10A   C10    N8      109.470    3.000
 3II      H10    C10    N8      109.470    3.000
 3II      C12    C13    H13     109.470    3.000
 3II      C12    C13    H13A    109.470    3.000
 3II      C12    C13    C11     111.000    3.000
 3II      H13    C13    H13A    107.900    3.000
 3II      H13    C13    C11     109.470    3.000
 3II      H13A   C13    C11     109.470    3.000
 3II      C13    C11    H11     109.470    3.000
 3II      C13    C11    H11A    109.470    3.000
 3II      C13    C11    N8      105.000    3.000
 3II      H11    C11    H11A    107.900    3.000
 3II      H11    C11    N8      109.470    3.000
 3II      H11A   C11    N8      109.470    3.000
 3II      C11    N8     C3      127.000    3.000
 3II      C11    N8     C10     120.000    3.000
 3II      C3     N8     C10     127.000    3.000
 3II      N8     C3     O7      123.000    3.000
 3II      N8     C3     C2      120.000    3.000
 3II      O7     C3     C2      120.500    3.000
 3II      C3     C2     C4      120.000    3.000
 3II      C3     C2     C1      120.000    3.000
 3II      C4     C2     C1      120.000    3.000
 3II      C2     C4     O17     120.000    3.000
 3II      C2     C4     C15     120.000    3.000
 3II      O17    C4     C15     120.000    3.000
 3II      C4     O17    C18     120.000    3.000
 3II      O17    C18    H18B    109.470    3.000
 3II      O17    C18    H18A    109.470    3.000
 3II      O17    C18    H18     109.470    3.000
 3II      H18B   C18    H18A    109.470    3.000
 3II      H18B   C18    H18     109.470    3.000
 3II      H18A   C18    H18     109.470    3.000
 3II      C4     C15    H15     120.000    3.000
 3II      C4     C15    C16     120.000    3.000
 3II      H15    C15    C16     120.000    3.000
 3II      C15    C16    O5      120.000    3.000
 3II      C15    C16    C19     120.000    3.000
 3II      O5     C16    C19     120.000    3.000
 3II      C16    O5     C6      120.000    3.000
 3II      O5     C6     H6B     109.470    3.000
 3II      O5     C6     H6A     109.470    3.000
 3II      O5     C6     H6      109.470    3.000
 3II      H6B    C6     H6A     109.470    3.000
 3II      H6B    C6     H6      109.470    3.000
 3II      H6A    C6     H6      109.470    3.000
 3II      C16    C19    H19     120.000    3.000
 3II      C16    C19    C1      120.000    3.000
 3II      H19    C19    C1      120.000    3.000
 3II      C19    C1     H1      120.000    3.000
 3II      C19    C1     C2      120.000    3.000
 3II      H1     C1     C2      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
 3II      CONST_1  CL43   C42    C41    C39      180.000    0.000   0
 3II      CONST_2  C42    C41    C39    C38        0.000    0.000   0
 3II      CONST_3  C41    C39    C38    C37        0.000    0.000   0
 3II      CONST_4  C39    C38    C37    C36        0.000    0.000   0
 3II      CONST_5  CL43   C42    C36    C35        0.000    0.000   0
 3II      CONST_6  C42    C36    C37    C38        0.000    0.000   0
 3II      var_1    C42    C36    C35    C34      -80.224   20.000   2
 3II      var_2    C36    C35    C34    N33      179.985   20.000   3
 3II      var_3    C35    C34    N33    C29     -179.995   20.000   3
 3II      CONST_7  C34    N33    C29    C25      180.000    0.000   0
 3II      var_4    N33    C29    C25    N21      179.988   20.000   3
 3II      var_5    C29    C25    N21    C23      -90.038   20.000   1
 3II      CONST_8  C25    N21    C14    O22        0.000    0.000   0
 3II      var_6    C25    N21    C23    N20      150.000   20.000   1
 3II      var_7    N21    C23    N20    C12       30.000   20.000   1
 3II      var_8    C23    N20    C24    C27     -170.653   20.000   1
 3II      CONST_9  N20    C24    C26    C31      180.000    0.000   0
 3II      CONST_10 N20    C24    C27    C28      180.000    0.000   0
 3II      CONST_11 C24    C27    C28    C30        0.000    0.000   0
 3II      CONST_12 C27    C28    C30    C31        0.000    0.000   0
 3II      CONST_13 C28    C30    C31    C26        0.000    0.000   0
 3II      CONST_14 C30    C31    C26    C24        0.000    0.000   0
 3II      var_9    C23    N20    C12    C13       90.000   20.000   1
 3II      var_10   N20    C12    C14    N21       30.000   20.000   1
 3II      var_11   N20    C12    C9     C10      180.000   20.000   1
 3II      var_12   C12    C9     C10    N8        60.000   20.000   3
 3II      var_13   N20    C12    C13    C11      180.000   20.000   1
 3II      var_14   C12    C13    C11    N8       -60.000   20.000   3
 3II      var_15   C13    C11    N8     C3      -120.000   20.000   1
 3II      var_16   C11    N8     C10    C9       -60.000   20.000   1
 3II      CONST_15 C11    N8     C3     C2       180.000    0.000   0
 3II      var_17   N8     C3     C2     C4      -126.285   20.000   1
 3II      CONST_16 C3     C2     C4     C15      180.000    0.000   0
 3II      var_18   C2     C4     O17    C18     -179.988   20.000   1
 3II      var_19   C4     O17    C18    H18       60.029   20.000   1
 3II      CONST_17 C2     C4     C15    C16        0.000    0.000   0
 3II      CONST_18 C4     C15    C16    C19        0.000    0.000   0
 3II      var_20   C15    C16    O5     C6       179.984   20.000   1
 3II      var_21   C16    O5     C6     H6       -59.991   20.000   1
 3II      CONST_19 C15    C16    C19    C1         0.000    0.000   0
 3II      CONST_20 C16    C19    C1     C2         0.000    0.000   0
 3II      CONST_21 C19    C1     C2     C3       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
 3II      chir_01  C12    C9     C13    C14       negativ
 3II      chir_02  N20    C12    C23    C24       positiv
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
 3II      plan-1    C1        0.020
 3II      plan-1    C2        0.020
 3II      plan-1    C19       0.020
 3II      plan-1    H1        0.020
 3II      plan-1    C4        0.020
 3II      plan-1    C15       0.020
 3II      plan-1    C16       0.020
 3II      plan-1    C3        0.020
 3II      plan-1    O17       0.020
 3II      plan-1    H15       0.020
 3II      plan-1    O5        0.020
 3II      plan-1    H19       0.020
 3II      plan-2    C3        0.020
 3II      plan-2    C2        0.020
 3II      plan-2    O7        0.020
 3II      plan-2    N8        0.020
 3II      plan-3    N8        0.020
 3II      plan-3    C3        0.020
 3II      plan-3    C10       0.020
 3II      plan-3    C11       0.020
 3II      plan-4    C14       0.020
 3II      plan-4    C12       0.020
 3II      plan-4    N21       0.020
 3II      plan-4    O22       0.020
 3II      plan-5    N21       0.020
 3II      plan-5    C14       0.020
 3II      plan-5    C23       0.020
 3II      plan-5    C25       0.020
 3II      plan-6    C24       0.020
 3II      plan-6    N20       0.020
 3II      plan-6    C26       0.020
 3II      plan-6    C27       0.020
 3II      plan-6    C28       0.020
 3II      plan-6    C30       0.020
 3II      plan-6    C31       0.020
 3II      plan-6    H26       0.020
 3II      plan-6    H27       0.020
 3II      plan-6    H28       0.020
 3II      plan-6    H30       0.020
 3II      plan-6    H31       0.020
 3II      plan-7    C29       0.020
 3II      plan-7    C25       0.020
 3II      plan-7    O32       0.020
 3II      plan-7    N33       0.020
 3II      plan-7    HN33      0.020
 3II      plan-8    N33       0.020
 3II      plan-8    C29       0.020
 3II      plan-8    C34       0.020
 3II      plan-8    HN33      0.020
 3II      plan-9    C36       0.020
 3II      plan-9    C35       0.020
 3II      plan-9    C37       0.020
 3II      plan-9    C42       0.020
 3II      plan-9    C38       0.020
 3II      plan-9    C39       0.020
 3II      plan-9    C41       0.020
 3II      plan-9    H37       0.020
 3II      plan-9    H38       0.020
 3II      plan-9    CL40      0.020
 3II      plan-9    H41       0.020
 3II      plan-9    CL43      0.020
# ------------------------------------------------------