File: IVS.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
IVS      IVS '"3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3' non-polymer        81  34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IVS
#
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
 IVS           O15    O    O         0.000      0.000    0.000    0.000
 IVS           C12    C    C         0.000     -0.386    1.120   -0.263
 IVS           C10    C    CH2       0.000      0.477    2.041   -1.085
 IVS           H101   H    H         0.000      0.706    2.937   -0.505
 IVS           H102   H    H         0.000     -0.057    2.324   -1.994
 IVS           C2     C    CH1       0.000      1.777    1.326   -1.456
 IVS           HC21   H    H         0.000      1.545    0.424   -2.040
 IVS           C1     C    CH3       0.000      2.524    0.929   -0.181
 IVS           HC13   H    H         0.000      1.918    0.281    0.398
 IVS           HC12   H    H         0.000      3.425    0.433   -0.438
 IVS           HC11   H    H         0.000      2.750    1.798    0.382
 IVS           C6     C    CH3       0.000      2.655    2.261   -2.291
 IVS           HC63   H    H         0.000      2.139    2.537   -3.174
 IVS           HC62   H    H         0.000      2.880    3.130   -1.729
 IVS           HC61   H    H         0.000      3.555    1.766   -2.549
 IVS           N16    N    NH1       0.000     -1.588    1.539    0.182
 IVS           H161   H    H         0.000     -1.909    2.471   -0.036
 IVS           C17    C    CH1       0.000     -2.427    0.644    0.979
 IVS           H171   H    H         0.000     -2.232   -0.398    0.687
 IVS           C25    C    CH1       0.000     -2.101    0.827    2.463
 IVS           H251   H    H         0.000     -1.023    0.682    2.622
 IVS           C31    C    CH3       0.000     -2.880   -0.200    3.287
 IVS           H313   H    H         0.000     -2.565   -1.177    3.026
 IVS           H312   H    H         0.000     -2.701   -0.036    4.319
 IVS           H311   H    H         0.000     -3.916   -0.100    3.090
 IVS           C27    C    CH3       0.000     -2.496    2.237    2.901
 IVS           H273   H    H         0.000     -1.957    2.949    2.331
 IVS           H272   H    H         0.000     -3.535    2.378    2.748
 IVS           H271   H    H         0.000     -2.270    2.366    3.928
 IVS           C18    C    C         0.000     -3.879    0.968    0.741
 IVS           O36    O    O         0.000     -4.204    2.091    0.420
 IVS           N19    N    NH1       0.000     -4.816    0.012    0.884
 IVS           H191   H    H         0.000     -4.556   -0.904    1.220
 IVS           C20    C    CH1       0.000     -6.213    0.300    0.552
 IVS           H201   H    H         0.000     -6.420    1.364    0.730
 IVS           C38    C    CH1       0.000     -6.467   -0.031   -0.920
 IVS           H381   H    H         0.000     -5.765    0.534   -1.548
 IVS           C44    C    CH3       0.000     -7.902    0.351   -1.288
 IVS           H443   H    H         0.000     -8.094    1.347   -0.981
 IVS           H442   H    H         0.000     -8.032    0.275   -2.337
 IVS           H441   H    H         0.000     -8.579   -0.304   -0.802
 IVS           C40    C    CH3       0.000     -6.264   -1.528   -1.149
 IVS           H403   H    H         0.000     -5.271   -1.794   -0.894
 IVS           H402   H    H         0.000     -6.941   -2.074   -0.544
 IVS           H401   H    H         0.000     -6.439   -1.757   -2.168
 IVS           C21    C    C         0.000     -7.118   -0.538    1.417
 IVS           O19    O    O         0.000     -6.756   -1.634    1.792
 IVS           N22    N    NH1       0.000     -8.330   -0.073    1.776
 IVS           H221   H    H         0.000     -8.671    0.797    1.391
 IVS           C23    C    CH1       0.000     -9.154   -0.826    2.724
 IVS           H231   H    H         0.000     -8.844   -1.880    2.721
 IVS           C58    C    CH2       0.000     -8.976   -0.246    4.129
 IVS           H581   H    H         0.000     -9.675   -0.732    4.814
 IVS           H582   H    H         0.000     -9.177    0.827    4.108
 IVS           C60    C    CH1       0.000     -7.543   -0.489    4.603
 IVS           H601   H    H         0.000     -6.838   -0.100    3.855
 IVS           C63    C    CH3       0.000     -7.314   -1.990    4.788
 IVS           H633   H    H         0.000     -7.554   -2.498    3.889
 IVS           H632   H    H         0.000     -6.297   -2.166    5.030
 IVS           H631   H    H         0.000     -7.930   -2.349    5.571
 IVS           C67    C    CH3       0.000     -7.317    0.228    5.935
 IVS           H673   H    H         0.000     -7.475    1.268    5.809
 IVS           H672   H    H         0.000     -7.996   -0.146    6.658
 IVS           H671   H    H         0.000     -6.324    0.059    6.265
 IVS           C51    C    CH1       0.000    -10.625   -0.726    2.313
 IVS           H511   H    H         0.000    -11.243   -1.292    3.024
 IVS           O72    O    OH1       0.000    -11.028    0.645    2.318
 IVS           HO72   H    H         0.000    -10.484    1.143    1.692
 IVS           C52    C    CH2       0.000    -10.803   -1.305    0.909
 IVS           H521   H    H         0.000    -10.493   -2.352    0.906
 IVS           H522   H    H         0.000    -10.188   -0.742    0.204
 IVS           C53    C    C         0.000    -12.251   -1.207    0.505
 IVS           O75    O    O        -0.500    -13.086   -0.705    1.290
 IVS           O56    O    O2       -0.500    -12.618   -1.625   -0.615
 IVS           C57    C    CH2       0.000    -14.040   -1.561   -1.086
 IVS           H571   H    H         0.000    -14.348   -0.513   -1.082
 IVS           H572   H    H         0.000    -14.654   -2.123   -0.379
 IVS           C76    C    CH3       0.000    -14.218   -2.140   -2.491
 IVS           H763   H    H         0.000    -13.622   -1.597   -3.180
 IVS           H762   H    H         0.000    -13.920   -3.158   -2.498
 IVS           H761   H    H         0.000    -15.236   -2.072   -2.779
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
 IVS      O15    n/a    C12    START
 IVS      C12    O15    N16    .
 IVS      C10    C12    C2     .
 IVS      H101   C10    .      .
 IVS      H102   C10    .      .
 IVS      C2     C10    C6     .
 IVS      HC21   C2     .      .
 IVS      C1     C2     HC11   .
 IVS      HC13   C1     .      .
 IVS      HC12   C1     .      .
 IVS      HC11   C1     .      .
 IVS      C6     C2     HC61   .
 IVS      HC63   C6     .      .
 IVS      HC62   C6     .      .
 IVS      HC61   C6     .      .
 IVS      N16    C12    C17    .
 IVS      H161   N16    .      .
 IVS      C17    N16    C18    .
 IVS      H171   C17    .      .
 IVS      C25    C17    C27    .
 IVS      H251   C25    .      .
 IVS      C31    C25    H311   .
 IVS      H313   C31    .      .
 IVS      H312   C31    .      .
 IVS      H311   C31    .      .
 IVS      C27    C25    H271   .
 IVS      H273   C27    .      .
 IVS      H272   C27    .      .
 IVS      H271   C27    .      .
 IVS      C18    C17    N19    .
 IVS      O36    C18    .      .
 IVS      N19    C18    C20    .
 IVS      H191   N19    .      .
 IVS      C20    N19    C21    .
 IVS      H201   C20    .      .
 IVS      C38    C20    C40    .
 IVS      H381   C38    .      .
 IVS      C44    C38    H441   .
 IVS      H443   C44    .      .
 IVS      H442   C44    .      .
 IVS      H441   C44    .      .
 IVS      C40    C38    H401   .
 IVS      H403   C40    .      .
 IVS      H402   C40    .      .
 IVS      H401   C40    .      .
 IVS      C21    C20    N22    .
 IVS      O19    C21    .      .
 IVS      N22    C21    C23    .
 IVS      H221   N22    .      .
 IVS      C23    N22    C51    .
 IVS      H231   C23    .      .
 IVS      C58    C23    C60    .
 IVS      H581   C58    .      .
 IVS      H582   C58    .      .
 IVS      C60    C58    C67    .
 IVS      H601   C60    .      .
 IVS      C63    C60    H631   .
 IVS      H633   C63    .      .
 IVS      H632   C63    .      .
 IVS      H631   C63    .      .
 IVS      C67    C60    H671   .
 IVS      H673   C67    .      .
 IVS      H672   C67    .      .
 IVS      H671   C67    .      .
 IVS      C51    C23    C52    .
 IVS      H511   C51    .      .
 IVS      O72    C51    HO72   .
 IVS      HO72   O72    .      .
 IVS      C52    C51    C53    .
 IVS      H521   C52    .      .
 IVS      H522   C52    .      .
 IVS      C53    C52    O56    .
 IVS      O75    C53    .      .
 IVS      O56    C53    C57    .
 IVS      C57    O56    C76    .
 IVS      H571   C57    .      .
 IVS      H572   C57    .      .
 IVS      C76    C57    H761   .
 IVS      H763   C76    .      .
 IVS      H762   C76    .      .
 IVS      H761   C76    .      END
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
 IVS      C57    O56       single      1.426    0.020
 IVS      C76    C57       single      1.513    0.020
 IVS      H571   C57       single      1.092    0.020
 IVS      H572   C57       single      1.092    0.020
 IVS      O56    C53       deloc       1.454    0.020
 IVS      O75    C53       deloc       1.220    0.020
 IVS      C53    C52       single      1.510    0.020
 IVS      C52    C51       single      1.524    0.020
 IVS      H521   C52       single      1.092    0.020
 IVS      H522   C52       single      1.092    0.020
 IVS      O72    C51       single      1.432    0.020
 IVS      C51    C23       single      1.524    0.020
 IVS      H511   C51       single      1.099    0.020
 IVS      HO72   O72       single      0.967    0.020
 IVS      C58    C23       single      1.524    0.020
 IVS      C23    N22       single      1.450    0.020
 IVS      H231   C23       single      1.099    0.020
 IVS      C60    C58       single      1.524    0.020
 IVS      H581   C58       single      1.092    0.020
 IVS      H582   C58       single      1.092    0.020
 IVS      N22    C21       single      1.330    0.020
 IVS      H221   N22       single      1.010    0.020
 IVS      O19    C21       double      1.220    0.020
 IVS      C21    C20       single      1.500    0.020
 IVS      C20    N19       single      1.450    0.020
 IVS      C38    C20       single      1.524    0.020
 IVS      H201   C20       single      1.099    0.020
 IVS      N19    C18       single      1.330    0.020
 IVS      H191   N19       single      1.010    0.020
 IVS      O36    C18       double      1.220    0.020
 IVS      C18    C17       single      1.500    0.020
 IVS      C17    N16       single      1.450    0.020
 IVS      C25    C17       single      1.524    0.020
 IVS      H171   C17       single      1.099    0.020
 IVS      N16    C12       single      1.330    0.020
 IVS      H161   N16       single      1.010    0.020
 IVS      C12    O15       double      1.220    0.020
 IVS      C10    C12       single      1.510    0.020
 IVS      C2     C10       single      1.524    0.020
 IVS      H101   C10       single      1.092    0.020
 IVS      H102   C10       single      1.092    0.020
 IVS      C6     C2        single      1.524    0.020
 IVS      C1     C2        single      1.524    0.020
 IVS      HC21   C2        single      1.099    0.020
 IVS      HC61   C6        single      1.059    0.020
 IVS      HC62   C6        single      1.059    0.020
 IVS      HC63   C6        single      1.059    0.020
 IVS      H761   C76       single      1.059    0.020
 IVS      H762   C76       single      1.059    0.020
 IVS      H763   C76       single      1.059    0.020
 IVS      C67    C60       single      1.524    0.020
 IVS      C63    C60       single      1.524    0.020
 IVS      H601   C60       single      1.099    0.020
 IVS      H671   C67       single      1.059    0.020
 IVS      H672   C67       single      1.059    0.020
 IVS      H673   C67       single      1.059    0.020
 IVS      H631   C63       single      1.059    0.020
 IVS      H632   C63       single      1.059    0.020
 IVS      H633   C63       single      1.059    0.020
 IVS      C40    C38       single      1.524    0.020
 IVS      C44    C38       single      1.524    0.020
 IVS      H381   C38       single      1.099    0.020
 IVS      H401   C40       single      1.059    0.020
 IVS      H402   C40       single      1.059    0.020
 IVS      H403   C40       single      1.059    0.020
 IVS      H441   C44       single      1.059    0.020
 IVS      H442   C44       single      1.059    0.020
 IVS      H443   C44       single      1.059    0.020
 IVS      C27    C25       single      1.524    0.020
 IVS      C31    C25       single      1.524    0.020
 IVS      H251   C25       single      1.099    0.020
 IVS      H271   C27       single      1.059    0.020
 IVS      H272   C27       single      1.059    0.020
 IVS      H273   C27       single      1.059    0.020
 IVS      H311   C31       single      1.059    0.020
 IVS      H312   C31       single      1.059    0.020
 IVS      H313   C31       single      1.059    0.020
 IVS      HC11   C1        single      1.059    0.020
 IVS      HC12   C1        single      1.059    0.020
 IVS      HC13   C1        single      1.059    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 IVS      O15    C12    C10     120.500    3.000
 IVS      O15    C12    N16     123.000    3.000
 IVS      C10    C12    N16     116.500    3.000
 IVS      C12    C10    H101    109.470    3.000
 IVS      C12    C10    H102    109.470    3.000
 IVS      C12    C10    C2      109.470    3.000
 IVS      H101   C10    H102    107.900    3.000
 IVS      H101   C10    C2      109.470    3.000
 IVS      H102   C10    C2      109.470    3.000
 IVS      C10    C2     HC21    108.340    3.000
 IVS      C10    C2     C1      111.000    3.000
 IVS      C10    C2     C6      111.000    3.000
 IVS      HC21   C2     C1      108.340    3.000
 IVS      HC21   C2     C6      108.340    3.000
 IVS      C1     C2     C6      111.000    3.000
 IVS      C2     C1     HC13    109.470    3.000
 IVS      C2     C1     HC12    109.470    3.000
 IVS      C2     C1     HC11    109.470    3.000
 IVS      HC13   C1     HC12    109.470    3.000
 IVS      HC13   C1     HC11    109.470    3.000
 IVS      HC12   C1     HC11    109.470    3.000
 IVS      C2     C6     HC63    109.470    3.000
 IVS      C2     C6     HC62    109.470    3.000
 IVS      C2     C6     HC61    109.470    3.000
 IVS      HC63   C6     HC62    109.470    3.000
 IVS      HC63   C6     HC61    109.470    3.000
 IVS      HC62   C6     HC61    109.470    3.000
 IVS      C12    N16    H161    120.000    3.000
 IVS      C12    N16    C17     121.500    3.000
 IVS      H161   N16    C17     118.500    3.000
 IVS      N16    C17    H171    108.550    3.000
 IVS      N16    C17    C25     110.000    3.000
 IVS      N16    C17    C18     111.600    3.000
 IVS      H171   C17    C25     108.340    3.000
 IVS      H171   C17    C18     108.810    3.000
 IVS      C25    C17    C18     109.470    3.000
 IVS      C17    C25    H251    108.340    3.000
 IVS      C17    C25    C31     111.000    3.000
 IVS      C17    C25    C27     111.000    3.000
 IVS      H251   C25    C31     108.340    3.000
 IVS      H251   C25    C27     108.340    3.000
 IVS      C31    C25    C27     111.000    3.000
 IVS      C25    C31    H313    109.470    3.000
 IVS      C25    C31    H312    109.470    3.000
 IVS      C25    C31    H311    109.470    3.000
 IVS      H313   C31    H312    109.470    3.000
 IVS      H313   C31    H311    109.470    3.000
 IVS      H312   C31    H311    109.470    3.000
 IVS      C25    C27    H273    109.470    3.000
 IVS      C25    C27    H272    109.470    3.000
 IVS      C25    C27    H271    109.470    3.000
 IVS      H273   C27    H272    109.470    3.000
 IVS      H273   C27    H271    109.470    3.000
 IVS      H272   C27    H271    109.470    3.000
 IVS      C17    C18    O36     120.500    3.000
 IVS      C17    C18    N19     116.500    3.000
 IVS      O36    C18    N19     123.000    3.000
 IVS      C18    N19    H191    120.000    3.000
 IVS      C18    N19    C20     121.500    3.000
 IVS      H191   N19    C20     118.500    3.000
 IVS      N19    C20    H201    108.550    3.000
 IVS      N19    C20    C38     110.000    3.000
 IVS      N19    C20    C21     111.600    3.000
 IVS      H201   C20    C38     108.340    3.000
 IVS      H201   C20    C21     108.810    3.000
 IVS      C38    C20    C21     109.470    3.000
 IVS      C20    C38    H381    108.340    3.000
 IVS      C20    C38    C44     111.000    3.000
 IVS      C20    C38    C40     111.000    3.000
 IVS      H381   C38    C44     108.340    3.000
 IVS      H381   C38    C40     108.340    3.000
 IVS      C44    C38    C40     111.000    3.000
 IVS      C38    C44    H443    109.470    3.000
 IVS      C38    C44    H442    109.470    3.000
 IVS      C38    C44    H441    109.470    3.000
 IVS      H443   C44    H442    109.470    3.000
 IVS      H443   C44    H441    109.470    3.000
 IVS      H442   C44    H441    109.470    3.000
 IVS      C38    C40    H403    109.470    3.000
 IVS      C38    C40    H402    109.470    3.000
 IVS      C38    C40    H401    109.470    3.000
 IVS      H403   C40    H402    109.470    3.000
 IVS      H403   C40    H401    109.470    3.000
 IVS      H402   C40    H401    109.470    3.000
 IVS      C20    C21    O19     120.500    3.000
 IVS      C20    C21    N22     116.500    3.000
 IVS      O19    C21    N22     123.000    3.000
 IVS      C21    N22    H221    120.000    3.000
 IVS      C21    N22    C23     121.500    3.000
 IVS      H221   N22    C23     118.500    3.000
 IVS      N22    C23    H231    108.550    3.000
 IVS      N22    C23    C58     110.000    3.000
 IVS      N22    C23    C51     110.000    3.000
 IVS      H231   C23    C58     108.340    3.000
 IVS      H231   C23    C51     108.340    3.000
 IVS      C58    C23    C51     111.000    3.000
 IVS      C23    C58    H581    109.470    3.000
 IVS      C23    C58    H582    109.470    3.000
 IVS      C23    C58    C60     111.000    3.000
 IVS      H581   C58    H582    107.900    3.000
 IVS      H581   C58    C60     109.470    3.000
 IVS      H582   C58    C60     109.470    3.000
 IVS      C58    C60    H601    108.340    3.000
 IVS      C58    C60    C63     111.000    3.000
 IVS      C58    C60    C67     111.000    3.000
 IVS      H601   C60    C63     108.340    3.000
 IVS      H601   C60    C67     108.340    3.000
 IVS      C63    C60    C67     111.000    3.000
 IVS      C60    C63    H633    109.470    3.000
 IVS      C60    C63    H632    109.470    3.000
 IVS      C60    C63    H631    109.470    3.000
 IVS      H633   C63    H632    109.470    3.000
 IVS      H633   C63    H631    109.470    3.000
 IVS      H632   C63    H631    109.470    3.000
 IVS      C60    C67    H673    109.470    3.000
 IVS      C60    C67    H672    109.470    3.000
 IVS      C60    C67    H671    109.470    3.000
 IVS      H673   C67    H672    109.470    3.000
 IVS      H673   C67    H671    109.470    3.000
 IVS      H672   C67    H671    109.470    3.000
 IVS      C23    C51    H511    108.340    3.000
 IVS      C23    C51    O72     109.470    3.000
 IVS      C23    C51    C52     111.000    3.000
 IVS      H511   C51    O72     109.470    3.000
 IVS      H511   C51    C52     108.340    3.000
 IVS      O72    C51    C52     109.470    3.000
 IVS      C51    O72    HO72    109.470    3.000
 IVS      C51    C52    H521    109.470    3.000
 IVS      C51    C52    H522    109.470    3.000
 IVS      C51    C52    C53     109.470    3.000
 IVS      H521   C52    H522    107.900    3.000
 IVS      H521   C52    C53     109.470    3.000
 IVS      H522   C52    C53     109.470    3.000
 IVS      C52    C53    O75     120.500    3.000
 IVS      C52    C53    O56     120.000    3.000
 IVS      O75    C53    O56     119.000    3.000
 IVS      C53    O56    C57     120.000    3.000
 IVS      O56    C57    H571    109.470    3.000
 IVS      O56    C57    H572    109.470    3.000
 IVS      O56    C57    C76     109.470    3.000
 IVS      H571   C57    H572    107.900    3.000
 IVS      H571   C57    C76     109.470    3.000
 IVS      H572   C57    C76     109.470    3.000
 IVS      C57    C76    H763    109.470    3.000
 IVS      C57    C76    H762    109.470    3.000
 IVS      C57    C76    H761    109.470    3.000
 IVS      H763   C76    H762    109.470    3.000
 IVS      H763   C76    H761    109.470    3.000
 IVS      H762   C76    H761    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
 IVS      var_1    O15    C12    C10    C2        -0.048   20.000   3
 IVS      var_2    C12    C10    C2     C6      -179.968   20.000   3
 IVS      var_3    C10    C2     C1     HC11     -60.052   20.000   3
 IVS      var_4    C10    C2     C6     HC61    -179.962   20.000   3
 IVS      CONST_1  O15    C12    N16    C17        0.000    0.000   0
 IVS      var_5    C12    N16    C17    C18     -149.994   20.000   3
 IVS      var_6    N16    C17    C25    C27       65.353   20.000   3
 IVS      var_7    C17    C25    C31    H311     -56.562   20.000   3
 IVS      var_8    C17    C25    C27    H271    -179.985   20.000   3
 IVS      var_9    N16    C17    C18    N19      152.540   20.000   3
 IVS      CONST_2  C17    C18    N19    C20      180.000    0.000   0
 IVS      var_10   C18    N19    C20    C21     -150.033   20.000   3
 IVS      var_11   N19    C20    C38    C40       63.496   20.000   3
 IVS      var_12   C20    C38    C44    H441     -69.341   20.000   3
 IVS      var_13   C20    C38    C40    H401    -179.957   20.000   3
 IVS      var_14   N19    C20    C21    N22      148.927   20.000   3
 IVS      CONST_3  C20    C21    N22    C23      180.000    0.000   0
 IVS      var_15   C21    N22    C23    C51     -142.631   20.000   3
 IVS      var_16   N22    C23    C58    C60      -66.319   20.000   3
 IVS      var_17   C23    C58    C60    C67      173.545   20.000   3
 IVS      var_18   C58    C60    C63    H631     -65.129   20.000   3
 IVS      var_19   C58    C60    C67    H671     179.965   20.000   3
 IVS      var_20   N22    C23    C51    C52       59.895   20.000   3
 IVS      var_21   C23    C51    O72    HO72      60.083   20.000   1
 IVS      var_22   C23    C51    C52    C53      179.979   20.000   3
 IVS      var_23   C51    C52    C53    O56      179.987   20.000   3
 IVS      var_24   C52    C53    O56    C57     -179.952   20.000   1
 IVS      var_25   C53    O56    C57    C76     -179.977   20.000   1
 IVS      var_26   O56    C57    C76    H761    -179.963   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
 IVS      chir_01  C51    C52    O72    C23       positiv
 IVS      chir_02  C23    C51    C58    N22       positiv
 IVS      chir_03  C20    C21    N19    C38       negativ
 IVS      chir_04  C17    C18    N16    C25       negativ
 IVS      chir_05  C2     C10    C6     C1        negativ
 IVS      chir_06  C60    C58    C67    C63       negativ
 IVS      chir_07  C38    C20    C40    C44       negativ
 IVS      chir_08  C25    C17    C27    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
 IVS      plan-1    C53       0.020
 IVS      plan-1    O56       0.020
 IVS      plan-1    O75       0.020
 IVS      plan-1    C52       0.020
 IVS      plan-2    N22       0.020
 IVS      plan-2    C23       0.020
 IVS      plan-2    C21       0.020
 IVS      plan-2    H221      0.020
 IVS      plan-3    C21       0.020
 IVS      plan-3    N22       0.020
 IVS      plan-3    O19       0.020
 IVS      plan-3    C20       0.020
 IVS      plan-3    H221      0.020
 IVS      plan-4    N19       0.020
 IVS      plan-4    C20       0.020
 IVS      plan-4    C18       0.020
 IVS      plan-4    H191      0.020
 IVS      plan-5    C18       0.020
 IVS      plan-5    N19       0.020
 IVS      plan-5    O36       0.020
 IVS      plan-5    C17       0.020
 IVS      plan-5    H191      0.020
 IVS      plan-6    N16       0.020
 IVS      plan-6    C17       0.020
 IVS      plan-6    C12       0.020
 IVS      plan-6    H161      0.020
 IVS      plan-7    C12       0.020
 IVS      plan-7    N16       0.020
 IVS      plan-7    O15       0.020
 IVS      plan-7    C10       0.020
 IVS      plan-7    H161      0.020
# ------------------------------------------------------