File: IOG.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
IOG      IOG 'N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYL' non-polymer        78  39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IOG
#
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
 IOG           O14    O    O         0.000      0.000    0.000    0.000
 IOG           C13    C    C         0.000     -0.516   -0.718   -0.852
 IOG           N12    N    NH1       0.000      0.170   -1.360   -1.874
 IOG           HN12   H    H         0.000     -0.351   -1.929   -2.526
 IOG           C10    C    CH1       0.000      1.600   -1.245   -2.042
 IOG           H10    H    H         0.000      2.055   -1.110   -1.051
 IOG           C11    C    CH3       0.000      1.922   -0.018   -2.890
 IOG           H113   H    H         0.000      1.465    0.837   -2.463
 IOG           H112   H    H         0.000      2.971    0.123   -2.925
 IOG           H111   H    H         0.000      1.553   -0.161   -3.873
 IOG           C9     C    CH2       0.000      2.191   -2.514   -2.678
 IOG           H91    H    H         0.000      3.260   -2.334   -2.809
 IOG           H92    H    H         0.000      1.720   -2.627   -3.657
 IOG           C8     C    CH2       0.000      1.982   -3.795   -1.856
 IOG           H81    H    H         0.000      0.905   -3.954   -1.775
 IOG           H82    H    H         0.000      2.398   -3.612   -0.862
 IOG           C1     C    CR6       0.000      2.629   -5.018   -2.455
 IOG           C7     C    CR16      0.000      3.933   -5.339   -2.109
 IOG           H7     H    H         0.000      4.483   -4.716   -1.414
 IOG           C6     C    CR16      0.000      4.530   -6.471   -2.664
 IOG           H6     H    H         0.000      5.548   -6.730   -2.400
 IOG           C4     C    CR6       0.000      3.817   -7.268   -3.558
 IOG           O5     O    OH1       0.000      4.399   -8.374   -4.097
 IOG           HO5    H    H         0.000      3.787   -9.121   -4.041
 IOG           C3     C    CR16      0.000      2.506   -6.935   -3.898
 IOG           H3     H    H         0.000      1.952   -7.554   -4.592
 IOG           C2     C    CR16      0.000      1.909   -5.803   -3.343
 IOG           H2     H    H         0.000      0.892   -5.539   -3.604
 IOG           C15    C    CH2       0.000     -2.018   -0.995   -0.895
 IOG           H151   H    H         0.000     -2.145   -2.005   -1.290
 IOG           H152   H    H         0.000     -2.456   -0.276   -1.590
 IOG           C16    C    CR5       0.000     -2.693   -0.889    0.418
 IOG           C24    C    CR56      0.000     -3.275    0.287    0.965
 IOG           C19    C    CR56      0.000     -3.801   -0.057    2.212
 IOG           N18    N    NR15      0.000     -3.543   -1.396    2.404
 IOG           HN18   H    H         0.000     -3.818   -1.940    3.247
 IOG           C17    C    CR5       0.000     -2.873   -1.907    1.326
 IOG           C25    C    CR6       0.000     -2.480   -3.296    1.268
 IOG           C30    C    CR16      0.000     -3.345   -4.243    0.720
 IOG           H30    H    H         0.000     -4.311   -3.937    0.338
 IOG           C29    C    CR16      0.000     -2.964   -5.583    0.664
 IOG           H29    H    H         0.000     -3.635   -6.319    0.237
 IOG           C28    C    CR16      0.000     -1.720   -5.977    1.158
 IOG           H28    H    H         0.000     -1.426   -7.018    1.116
 IOG           C27    C    CR16      0.000     -0.856   -5.029    1.705
 IOG           H27    H    H         0.000      0.111   -5.334    2.087
 IOG           C26    C    CR16      0.000     -1.236   -3.688    1.761
 IOG           H26    H    H         0.000     -0.566   -2.952    2.187
 IOG           C23    C    CR16      0.000     -3.404    1.618    0.519
 IOG           H23    H    H         0.000     -3.005    1.915   -0.443
 IOG           C22    C    CR16      0.000     -4.054    2.552    1.334
 IOG           H22    H    H         0.000     -4.159    3.576    1.000
 IOG           C21    C    CR6       0.000     -4.567    2.174    2.571
 IOG           C20    C    CR16      0.000     -4.453    0.865    3.038
 IOG           H20    H    H         0.000     -4.854    0.574    4.001
 IOG           O31    O    O2        0.000     -5.197    3.108    3.349
 IOG           C32    C    CH2       0.000     -5.120    2.927    4.757
 IOG           H321   H    H         0.000     -4.182    2.428    5.008
 IOG           H322   H    H         0.000     -5.959    2.314    5.092
 IOG           C33    C    CH2       0.000     -5.173    4.280    5.442
 IOG           H331   H    H         0.000     -6.099    4.790    5.166
 IOG           H332   H    H         0.000     -4.319    4.882    5.124
 IOG           N34    N    NT        0.000     -5.130    4.098    6.892
 IOG           C39    C    CH2       0.000     -5.300    5.386    7.578
 IOG           H391   H    H         0.000     -6.247    5.828    7.259
 IOG           H392   H    H         0.000     -4.478    6.045    7.291
 IOG           C38    C    CH2       0.000     -5.307    5.207    9.097
 IOG           H381   H    H         0.000     -6.184    4.619    9.373
 IOG           H382   H    H         0.000     -5.370    6.193    9.562
 IOG           C37    C    CH2       0.000     -4.045    4.498    9.577
 IOG           H371   H    H         0.000     -4.148    4.273   10.641
 IOG           H372   H    H         0.000     -3.188    5.157    9.427
 IOG           C36    C    CH2       0.000     -3.835    3.203    8.801
 IOG           H361   H    H         0.000     -4.623    2.500    9.079
 IOG           H362   H    H         0.000     -2.864    2.787    9.078
 IOG           C35    C    CH2       0.000     -3.875    3.446    7.291
 IOG           H352   H    H         0.000     -3.786    2.484    6.781
 IOG           H351   H    H         0.000     -3.030    4.081    7.018
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
 IOG      O14    n/a    C13    START
 IOG      C13    O14    C15    .
 IOG      N12    C13    C10    .
 IOG      HN12   N12    .      .
 IOG      C10    N12    C9     .
 IOG      H10    C10    .      .
 IOG      C11    C10    H111   .
 IOG      H113   C11    .      .
 IOG      H112   C11    .      .
 IOG      H111   C11    .      .
 IOG      C9     C10    C8     .
 IOG      H91    C9     .      .
 IOG      H92    C9     .      .
 IOG      C8     C9     C1     .
 IOG      H81    C8     .      .
 IOG      H82    C8     .      .
 IOG      C1     C8     C7     .
 IOG      C7     C1     C6     .
 IOG      H7     C7     .      .
 IOG      C6     C7     C4     .
 IOG      H6     C6     .      .
 IOG      C4     C6     C3     .
 IOG      O5     C4     HO5    .
 IOG      HO5    O5     .      .
 IOG      C3     C4     C2     .
 IOG      H3     C3     .      .
 IOG      C2     C3     H2     .
 IOG      H2     C2     .      .
 IOG      C15    C13    C16    .
 IOG      H151   C15    .      .
 IOG      H152   C15    .      .
 IOG      C16    C15    C24    .
 IOG      C24    C16    C23    .
 IOG      C19    C24    N18    .
 IOG      N18    C19    C17    .
 IOG      HN18   N18    .      .
 IOG      C17    N18    C25    .
 IOG      C25    C17    C30    .
 IOG      C30    C25    C29    .
 IOG      H30    C30    .      .
 IOG      C29    C30    C28    .
 IOG      H29    C29    .      .
 IOG      C28    C29    C27    .
 IOG      H28    C28    .      .
 IOG      C27    C28    C26    .
 IOG      H27    C27    .      .
 IOG      C26    C27    H26    .
 IOG      H26    C26    .      .
 IOG      C23    C24    C22    .
 IOG      H23    C23    .      .
 IOG      C22    C23    C21    .
 IOG      H22    C22    .      .
 IOG      C21    C22    O31    .
 IOG      C20    C21    H20    .
 IOG      H20    C20    .      .
 IOG      O31    C21    C32    .
 IOG      C32    O31    C33    .
 IOG      H321   C32    .      .
 IOG      H322   C32    .      .
 IOG      C33    C32    N34    .
 IOG      H331   C33    .      .
 IOG      H332   C33    .      .
 IOG      N34    C33    C39    .
 IOG      C39    N34    C38    .
 IOG      H391   C39    .      .
 IOG      H392   C39    .      .
 IOG      C38    C39    C37    .
 IOG      H381   C38    .      .
 IOG      H382   C38    .      .
 IOG      C37    C38    C36    .
 IOG      H371   C37    .      .
 IOG      H372   C37    .      .
 IOG      C36    C37    C35    .
 IOG      H361   C36    .      .
 IOG      H362   C36    .      .
 IOG      C35    C36    H351   .
 IOG      H352   C35    .      .
 IOG      H351   C35    .      END
 IOG      C1     C2     .    ADD
 IOG      C16    C17    .    ADD
 IOG      C19    C20    .    ADD
 IOG      C25    C26    .    ADD
 IOG      N34    C35    .    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
 IOG      C7     C1        single      1.390    0.020
 IOG      C1     C8        single      1.511    0.020
 IOG      C1     C2        double      1.390    0.020
 IOG      C2     C3        single      1.390    0.020
 IOG      H2     C2        single      1.083    0.020
 IOG      C3     C4        double      1.390    0.020
 IOG      H3     C3        single      1.083    0.020
 IOG      C4     C6        single      1.390    0.020
 IOG      O5     C4        single      1.362    0.020
 IOG      HO5    O5        single      0.967    0.020
 IOG      C6     C7        double      1.390    0.020
 IOG      H6     C6        single      1.083    0.020
 IOG      H7     C7        single      1.083    0.020
 IOG      C8     C9        single      1.524    0.020
 IOG      H81    C8        single      1.092    0.020
 IOG      H82    C8        single      1.092    0.020
 IOG      C9     C10       single      1.524    0.020
 IOG      H91    C9        single      1.092    0.020
 IOG      H92    C9        single      1.092    0.020
 IOG      C10    N12       single      1.450    0.020
 IOG      C11    C10       single      1.524    0.020
 IOG      H10    C10       single      1.099    0.020
 IOG      H111   C11       single      1.059    0.020
 IOG      H112   C11       single      1.059    0.020
 IOG      H113   C11       single      1.059    0.020
 IOG      N12    C13       single      1.330    0.020
 IOG      HN12   N12       single      1.010    0.020
 IOG      C15    C13       single      1.510    0.020
 IOG      C13    O14       double      1.220    0.020
 IOG      C16    C15       single      1.510    0.020
 IOG      H151   C15       single      1.092    0.020
 IOG      H152   C15       single      1.092    0.020
 IOG      C24    C16       single      1.490    0.020
 IOG      C16    C17       double      1.490    0.020
 IOG      C17    N18       single      1.340    0.020
 IOG      C25    C17       single      1.490    0.020
 IOG      N18    C19       single      1.340    0.020
 IOG      HN18   N18       single      1.040    0.020
 IOG      C19    C20       double      1.390    0.020
 IOG      C19    C24       single      1.490    0.020
 IOG      C20    C21       single      1.390    0.020
 IOG      H20    C20       single      1.083    0.020
 IOG      O31    C21       single      1.370    0.020
 IOG      C21    C22       double      1.390    0.020
 IOG      C22    C23       single      1.390    0.020
 IOG      H22    C22       single      1.083    0.020
 IOG      C23    C24       double      1.390    0.020
 IOG      H23    C23       single      1.083    0.020
 IOG      C30    C25       double      1.390    0.020
 IOG      C25    C26       single      1.390    0.020
 IOG      C26    C27       double      1.390    0.020
 IOG      H26    C26       single      1.083    0.020
 IOG      C27    C28       single      1.390    0.020
 IOG      H27    C27       single      1.083    0.020
 IOG      C28    C29       double      1.390    0.020
 IOG      H28    C28       single      1.083    0.020
 IOG      C29    C30       single      1.390    0.020
 IOG      H29    C29       single      1.083    0.020
 IOG      H30    C30       single      1.083    0.020
 IOG      C32    O31       single      1.426    0.020
 IOG      C33    C32       single      1.524    0.020
 IOG      H321   C32       single      1.092    0.020
 IOG      H322   C32       single      1.092    0.020
 IOG      N34    C33       single      1.469    0.020
 IOG      H331   C33       single      1.092    0.020
 IOG      H332   C33       single      1.092    0.020
 IOG      N34    C35       single      1.469    0.020
 IOG      C39    N34       single      1.469    0.020
 IOG      C35    C36       single      1.524    0.020
 IOG      H351   C35       single      1.092    0.020
 IOG      H352   C35       single      1.092    0.020
 IOG      C36    C37       single      1.524    0.020
 IOG      H361   C36       single      1.092    0.020
 IOG      H362   C36       single      1.092    0.020
 IOG      C37    C38       single      1.524    0.020
 IOG      H371   C37       single      1.092    0.020
 IOG      H372   C37       single      1.092    0.020
 IOG      C38    C39       single      1.524    0.020
 IOG      H381   C38       single      1.092    0.020
 IOG      H382   C38       single      1.092    0.020
 IOG      H391   C39       single      1.092    0.020
 IOG      H392   C39       single      1.092    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
 IOG      O14    C13    N12     123.000    3.000
 IOG      O14    C13    C15     120.500    3.000
 IOG      N12    C13    C15     116.500    3.000
 IOG      C13    N12    HN12    120.000    3.000
 IOG      C13    N12    C10     121.500    3.000
 IOG      HN12   N12    C10     118.500    3.000
 IOG      N12    C10    H10     108.550    3.000
 IOG      N12    C10    C11     110.000    3.000
 IOG      N12    C10    C9      110.000    3.000
 IOG      H10    C10    C11     108.340    3.000
 IOG      H10    C10    C9      108.340    3.000
 IOG      C11    C10    C9      111.000    3.000
 IOG      C10    C11    H113    109.470    3.000
 IOG      C10    C11    H112    109.470    3.000
 IOG      C10    C11    H111    109.470    3.000
 IOG      H113   C11    H112    109.470    3.000
 IOG      H113   C11    H111    109.470    3.000
 IOG      H112   C11    H111    109.470    3.000
 IOG      C10    C9     H91     109.470    3.000
 IOG      C10    C9     H92     109.470    3.000
 IOG      C10    C9     C8      111.000    3.000
 IOG      H91    C9     H92     107.900    3.000
 IOG      H91    C9     C8      109.470    3.000
 IOG      H92    C9     C8      109.470    3.000
 IOG      C9     C8     H81     109.470    3.000
 IOG      C9     C8     H82     109.470    3.000
 IOG      C9     C8     C1      109.470    3.000
 IOG      H81    C8     H82     107.900    3.000
 IOG      H81    C8     C1      109.470    3.000
 IOG      H82    C8     C1      109.470    3.000
 IOG      C8     C1     C7      120.000    3.000
 IOG      C8     C1     C2      120.000    3.000
 IOG      C7     C1     C2      120.000    3.000
 IOG      C1     C7     H7      120.000    3.000
 IOG      C1     C7     C6      120.000    3.000
 IOG      H7     C7     C6      120.000    3.000
 IOG      C7     C6     H6      120.000    3.000
 IOG      C7     C6     C4      120.000    3.000
 IOG      H6     C6     C4      120.000    3.000
 IOG      C6     C4     O5      120.000    3.000
 IOG      C6     C4     C3      120.000    3.000
 IOG      O5     C4     C3      120.000    3.000
 IOG      C4     O5     HO5     109.470    3.000
 IOG      C4     C3     H3      120.000    3.000
 IOG      C4     C3     C2      120.000    3.000
 IOG      H3     C3     C2      120.000    3.000
 IOG      C3     C2     H2      120.000    3.000
 IOG      C3     C2     C1      120.000    3.000
 IOG      H2     C2     C1      120.000    3.000
 IOG      C13    C15    H151    109.470    3.000
 IOG      C13    C15    H152    109.470    3.000
 IOG      C13    C15    C16     109.500    3.000
 IOG      H151   C15    H152    107.900    3.000
 IOG      H151   C15    C16     109.470    3.000
 IOG      H152   C15    C16     109.470    3.000
 IOG      C15    C16    C24     126.000    3.000
 IOG      C15    C16    C17     126.000    3.000
 IOG      C24    C16    C17     108.000    3.000
 IOG      C16    C24    C19     108.000    3.000
 IOG      C16    C24    C23     126.000    3.000
 IOG      C19    C24    C23     120.000    3.000
 IOG      C24    C19    N18     108.000    3.000
 IOG      C24    C19    C20     120.000    3.000
 IOG      N18    C19    C20     132.000    3.000
 IOG      C19    N18    HN18    126.000    3.000
 IOG      C19    N18    C17     108.000    3.000
 IOG      HN18   N18    C17     126.000    3.000
 IOG      N18    C17    C25     108.000    3.000
 IOG      N18    C17    C16     108.000    3.000
 IOG      C25    C17    C16     126.000    3.000
 IOG      C17    C25    C30     120.000    3.000
 IOG      C17    C25    C26     120.000    3.000
 IOG      C30    C25    C26     120.000    3.000
 IOG      C25    C30    H30     120.000    3.000
 IOG      C25    C30    C29     120.000    3.000
 IOG      H30    C30    C29     120.000    3.000
 IOG      C30    C29    H29     120.000    3.000
 IOG      C30    C29    C28     120.000    3.000
 IOG      H29    C29    C28     120.000    3.000
 IOG      C29    C28    H28     120.000    3.000
 IOG      C29    C28    C27     120.000    3.000
 IOG      H28    C28    C27     120.000    3.000
 IOG      C28    C27    H27     120.000    3.000
 IOG      C28    C27    C26     120.000    3.000
 IOG      H27    C27    C26     120.000    3.000
 IOG      C27    C26    H26     120.000    3.000
 IOG      C27    C26    C25     120.000    3.000
 IOG      H26    C26    C25     120.000    3.000
 IOG      C24    C23    H23     120.000    3.000
 IOG      C24    C23    C22     120.000    3.000
 IOG      H23    C23    C22     120.000    3.000
 IOG      C23    C22    H22     120.000    3.000
 IOG      C23    C22    C21     120.000    3.000
 IOG      H22    C22    C21     120.000    3.000
 IOG      C22    C21    C20     120.000    3.000
 IOG      C22    C21    O31     120.000    3.000
 IOG      C20    C21    O31     120.000    3.000
 IOG      C21    C20    H20     120.000    3.000
 IOG      C21    C20    C19     120.000    3.000
 IOG      H20    C20    C19     120.000    3.000
 IOG      C21    O31    C32     120.000    3.000
 IOG      O31    C32    H321    109.470    3.000
 IOG      O31    C32    H322    109.470    3.000
 IOG      O31    C32    C33     109.470    3.000
 IOG      H321   C32    H322    107.900    3.000
 IOG      H321   C32    C33     109.470    3.000
 IOG      H322   C32    C33     109.470    3.000
 IOG      C32    C33    H331    109.470    3.000
 IOG      C32    C33    H332    109.470    3.000
 IOG      C32    C33    N34     109.470    3.000
 IOG      H331   C33    H332    107.900    3.000
 IOG      H331   C33    N34     109.470    3.000
 IOG      H332   C33    N34     109.470    3.000
 IOG      C33    N34    C39     109.470    3.000
 IOG      C33    N34    C35     109.470    3.000
 IOG      C39    N34    C35     109.470    3.000
 IOG      N34    C39    H391    109.470    3.000
 IOG      N34    C39    H392    109.470    3.000
 IOG      N34    C39    C38     109.470    3.000
 IOG      H391   C39    H392    107.900    3.000
 IOG      H391   C39    C38     109.470    3.000
 IOG      H392   C39    C38     109.470    3.000
 IOG      C39    C38    H381    109.470    3.000
 IOG      C39    C38    H382    109.470    3.000
 IOG      C39    C38    C37     111.000    3.000
 IOG      H381   C38    H382    107.900    3.000
 IOG      H381   C38    C37     109.470    3.000
 IOG      H382   C38    C37     109.470    3.000
 IOG      C38    C37    H371    109.470    3.000
 IOG      C38    C37    H372    109.470    3.000
 IOG      C38    C37    C36     111.000    3.000
 IOG      H371   C37    H372    107.900    3.000
 IOG      H371   C37    C36     109.470    3.000
 IOG      H372   C37    C36     109.470    3.000
 IOG      C37    C36    H361    109.470    3.000
 IOG      C37    C36    H362    109.470    3.000
 IOG      C37    C36    C35     111.000    3.000
 IOG      H361   C36    H362    107.900    3.000
 IOG      H361   C36    C35     109.470    3.000
 IOG      H362   C36    C35     109.470    3.000
 IOG      C36    C35    H352    109.470    3.000
 IOG      C36    C35    H351    109.470    3.000
 IOG      C36    C35    N34     109.470    3.000
 IOG      H352   C35    H351    107.900    3.000
 IOG      H352   C35    N34     109.470    3.000
 IOG      H351   C35    N34     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
 IOG      CONST_1  O14    C13    N12    C10        0.000    0.000   0
 IOG      var_1    C13    N12    C10    C9       150.092   20.000   3
 IOG      var_2    N12    C10    C11    H111     -66.041   20.000   3
 IOG      var_3    N12    C10    C9     C8       -60.832   20.000   3
 IOG      var_4    C10    C9     C8     C1      -176.968   20.000   3
 IOG      var_5    C9     C8     C1     C7        89.964   20.000   2
 IOG      CONST_2  C8     C1     C2     C3       180.000    0.000   0
 IOG      CONST_3  C8     C1     C7     C6       180.000    0.000   0
 IOG      CONST_4  C1     C7     C6     C4         0.000    0.000   0
 IOG      CONST_5  C7     C6     C4     C3         0.000    0.000   0
 IOG      var_6    C6     C4     O5     HO5      133.410   20.000   1
 IOG      CONST_6  C6     C4     C3     C2         0.000    0.000   0
 IOG      CONST_7  C4     C3     C2     C1         0.000    0.000   0
 IOG      var_7    O14    C13    C15    C16      -26.609   20.000   3
 IOG      var_8    C13    C15    C16    C24       90.003   20.000   2
 IOG      CONST_8  C15    C16    C17    N18      180.000    0.000   0
 IOG      CONST_9  C15    C16    C24    C23        0.000    0.000   0
 IOG      CONST_10 C16    C24    C19    N18        0.000    0.000   0
 IOG      CONST_11 C24    C19    C20    C21        0.000    0.000   0
 IOG      CONST_12 C24    C19    N18    C17        0.000    0.000   0
 IOG      CONST_13 C19    N18    C17    C25      180.000    0.000   0
 IOG      var_9    N18    C17    C25    C30       89.861   20.000   1
 IOG      CONST_14 C17    C25    C26    C27      180.000    0.000   0
 IOG      CONST_15 C17    C25    C30    C29      180.000    0.000   0
 IOG      CONST_16 C25    C30    C29    C28        0.000    0.000   0
 IOG      CONST_17 C30    C29    C28    C27        0.000    0.000   0
 IOG      CONST_18 C29    C28    C27    C26        0.000    0.000   0
 IOG      CONST_19 C28    C27    C26    C25        0.000    0.000   0
 IOG      CONST_20 C16    C24    C23    C22      180.000    0.000   0
 IOG      CONST_21 C24    C23    C22    C21        0.000    0.000   0
 IOG      CONST_22 C23    C22    C21    O31      180.000    0.000   0
 IOG      CONST_23 C22    C21    C20    C19        0.000    0.000   0
 IOG      var_10   C22    C21    O31    C32     -150.020   20.000   1
 IOG      var_11   C21    O31    C32    C33      150.315   20.000   1
 IOG      var_12   O31    C32    C33    N34      178.485   20.000   3
 IOG      var_13   C32    C33    N34    C39     -175.017   20.000   1
 IOG      var_14   C33    N34    C35    C36      180.000   20.000   1
 IOG      var_15   C33    N34    C39    C38      180.000   20.000   1
 IOG      var_16   N34    C39    C38    C37       60.000   20.000   3
 IOG      var_17   C39    C38    C37    C36      -60.000   20.000   3
 IOG      var_18   C38    C37    C36    C35       60.000   20.000   3
 IOG      var_19   C37    C36    C35    N34      -60.000   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
 IOG      chir_01  C10    C9     C11    N12       negativ
 IOG      chir_02  N34    C33    C35    C39       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
 IOG      plan-1    C1        0.020
 IOG      plan-1    C2        0.020
 IOG      plan-1    C7        0.020
 IOG      plan-1    C8        0.020
 IOG      plan-1    C3        0.020
 IOG      plan-1    C4        0.020
 IOG      plan-1    C6        0.020
 IOG      plan-1    H2        0.020
 IOG      plan-1    H3        0.020
 IOG      plan-1    O5        0.020
 IOG      plan-1    H6        0.020
 IOG      plan-1    H7        0.020
 IOG      plan-2    N12       0.020
 IOG      plan-2    C10       0.020
 IOG      plan-2    C13       0.020
 IOG      plan-2    HN12      0.020
 IOG      plan-3    C13       0.020
 IOG      plan-3    N12       0.020
 IOG      plan-3    O14       0.020
 IOG      plan-3    C15       0.020
 IOG      plan-3    HN12      0.020
 IOG      plan-4    C16       0.020
 IOG      plan-4    C15       0.020
 IOG      plan-4    C17       0.020
 IOG      plan-4    C24       0.020
 IOG      plan-4    N18       0.020
 IOG      plan-4    C25       0.020
 IOG      plan-4    C19       0.020
 IOG      plan-4    HN18      0.020
 IOG      plan-4    C20       0.020
 IOG      plan-4    C21       0.020
 IOG      plan-4    C22       0.020
 IOG      plan-4    C23       0.020
 IOG      plan-4    H20       0.020
 IOG      plan-4    O31       0.020
 IOG      plan-4    H22       0.020
 IOG      plan-4    H23       0.020
 IOG      plan-5    C25       0.020
 IOG      plan-5    C17       0.020
 IOG      plan-5    C26       0.020
 IOG      plan-5    C30       0.020
 IOG      plan-5    C27       0.020
 IOG      plan-5    C28       0.020
 IOG      plan-5    C29       0.020
 IOG      plan-5    H26       0.020
 IOG      plan-5    H27       0.020
 IOG      plan-5    H28       0.020
 IOG      plan-5    H29       0.020
 IOG      plan-5    H30       0.020
# ------------------------------------------------------