File: IH2.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
IH2      IH2 '"2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3' non-polymer        75  39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IH2
#
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
 IH2           O12    O    O         0.000      0.000    0.000    0.000
 IH2           C12    C    C         0.000     -0.349   -1.141   -0.218
 IH2           N9     N    NH1       0.000      0.419   -2.170    0.190
 IH2           HN9    H    H         0.000      0.128   -3.120    0.008
 IH2           C1     C    CH2       0.000      1.675   -1.912    0.899
 IH2           H11    H    H         0.000      1.467   -1.356    1.815
 IH2           H12    H    H         0.000      2.338   -1.324    0.260
 IH2           C2     C    CH1       0.000      2.347   -3.241    1.248
 IH2           H2     H    H         0.000      2.555   -3.800    0.325
 IH2           C3     C    CH2       0.000      1.417   -4.063    2.142
 IH2           H31    H    H         0.000      0.481   -4.254    1.615
 IH2           H32A   H    H         0.000      1.210   -3.507    3.059
 IH2           C4     C    CH2       0.000      2.089   -5.392    2.490
 IH2           H41    H    H         0.000      2.296   -5.947    1.572
 IH2           H42    H    H         0.000      1.425   -5.980    3.127
 IH2           C5     C    CH1       0.000      3.401   -5.122    3.231
 IH2           H5     H    H         0.000      3.193   -4.564    4.154
 IH2           C6     C    CH2       0.000      4.331   -4.301    2.336
 IH2           H61    H    H         0.000      4.538   -4.857    1.420
 IH2           H62    H    H         0.000      5.267   -4.109    2.864
 IH2           C7     C    CH2       0.000      3.659   -2.971    1.987
 IH2           H72    H    H         0.000      4.323   -2.385    1.349
 IH2           H71    H    H         0.000      3.453   -2.416    2.905
 IH2           C8     C    C         0.000      4.063   -6.432    3.575
 IH2           N11    N    N         0.000      4.894   -6.974    2.746
 IH2           HN11   H    H         0.000      5.320   -7.807    2.955
 IH2           N10    N    NH2       0.000      3.784   -7.049    4.765
 IH2           H102   H    H         0.000      3.132   -6.632    5.426
 IH2           H101   H    H         0.000      4.225   -7.933    5.008
 IH2           C13    C    CH1       0.000     -1.640   -1.407   -0.946
 IH2           H13    H    H         0.000     -2.320   -1.983   -0.303
 IH2           C14    C    C1        0.000     -1.364   -2.175   -2.219
 IH2           H14    H    H         0.000     -1.423   -3.250   -2.200
 IH2           C15    C    C         0.000     -1.055   -1.580   -3.340
 IH2           C16    C    CH3       0.000     -0.793   -2.424   -4.561
 IH2           H163   H    H         0.000     -1.482   -2.167   -5.324
 IH2           H162   H    H         0.000      0.194   -2.252   -4.907
 IH2           H161   H    H         0.000     -0.907   -3.448   -4.316
 IH2           C17    C    CH2       0.000     -0.943   -0.078   -3.455
 IH2           H172   H    H         0.000     -1.153    0.244   -4.476
 IH2           H171   H    H         0.000      0.057    0.254   -3.168
 IH2           N19    N    NR5       0.000     -2.269   -0.138   -1.325
 IH2           N18    N    NR5       0.000     -1.935    0.505   -2.541
 IH2           C22    C    CR5       0.000     -3.180    0.618   -0.717
 IH2           O22    O    O         0.000     -3.703    0.382    0.354
 IH2           N21    N    NR5       0.000     -3.422    1.694   -1.497
 IH2           C20    C    CR5       0.000     -2.659    1.620   -2.609
 IH2           O20    O    O         0.000     -2.638    2.430   -3.515
 IH2           C23    C    CH2       0.000     -4.364    2.773   -1.186
 IH2           H231   H    H         0.000     -4.010    3.704   -1.633
 IH2           H232   H    H         0.000     -4.433    2.894   -0.103
 IH2           C24    C    CH1       0.000     -5.742    2.426   -1.750
 IH2           H24    H    H         0.000     -6.096    1.489   -1.299
 IH2           C31    C    CR6       0.000     -5.646    2.260   -3.245
 IH2           C36    C    CR16      0.000     -6.044    1.076   -3.835
 IH2           H36    H    H         0.000     -6.426    0.267   -3.224
 IH2           C35    C    CR16      0.000     -5.955    0.924   -5.206
 IH2           H35    H    H         0.000     -6.266   -0.004   -5.670
 IH2           C32    C    CR16      0.000     -5.164    3.295   -4.024
 IH2           H32    H    H         0.000     -4.860    4.225   -3.562
 IH2           C33    C    CR16      0.000     -5.071    3.140   -5.395
 IH2           H33    H    H         0.000     -4.687    3.948   -6.006
 IH2           C34    C    CR16      0.000     -5.468    1.957   -5.986
 IH2           H34    H    H         0.000     -5.399    1.839   -7.060
 IH2           C25    C    CR6       0.000     -6.710    3.536   -1.429
 IH2           C30    C    CR16      0.000     -6.378    4.847   -1.713
 IH2           H30    H    H         0.000     -5.422    5.077   -2.166
 IH2           C29    C    CR16      0.000     -7.266    5.864   -1.419
 IH2           H29    H    H         0.000     -7.005    6.891   -1.640
 IH2           C26    C    CR16      0.000     -7.933    3.241   -0.857
 IH2           H26    H    H         0.000     -8.197    2.213   -0.642
 IH2           C27    C    CR16      0.000     -8.821    4.259   -0.560
 IH2           H27    H    H         0.000     -9.777    4.028   -0.106
 IH2           C28    C    CR16      0.000     -8.488    5.570   -0.841
 IH2           H28    H    H         0.000     -9.183    6.368   -0.610
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
 IH2      O12    n/a    C12    START
 IH2      C12    O12    C13    .
 IH2      N9     C12    C1     .
 IH2      HN9    N9     .      .
 IH2      C1     N9     C2     .
 IH2      H11    C1     .      .
 IH2      H12    C1     .      .
 IH2      C2     C1     C3     .
 IH2      H2     C2     .      .
 IH2      C3     C2     C4     .
 IH2      H31    C3     .      .
 IH2      H32A   C3     .      .
 IH2      C4     C3     C5     .
 IH2      H41    C4     .      .
 IH2      H42    C4     .      .
 IH2      C5     C4     C8     .
 IH2      H5     C5     .      .
 IH2      C6     C5     C7     .
 IH2      H61    C6     .      .
 IH2      H62    C6     .      .
 IH2      C7     C6     H71    .
 IH2      H72    C7     .      .
 IH2      H71    C7     .      .
 IH2      C8     C5     N10    .
 IH2      N11    C8     HN11   .
 IH2      HN11   N11    .      .
 IH2      N10    C8     H101   .
 IH2      H102   N10    .      .
 IH2      H101   N10    .      .
 IH2      C13    C12    N19    .
 IH2      H13    C13    .      .
 IH2      C14    C13    C15    .
 IH2      H14    C14    .      .
 IH2      C15    C14    C17    .
 IH2      C16    C15    H161   .
 IH2      H163   C16    .      .
 IH2      H162   C16    .      .
 IH2      H161   C16    .      .
 IH2      C17    C15    H171   .
 IH2      H172   C17    .      .
 IH2      H171   C17    .      .
 IH2      N19    C13    C22    .
 IH2      N18    N19    .      .
 IH2      C22    N19    N21    .
 IH2      O22    C22    .      .
 IH2      N21    C22    C23    .
 IH2      C20    N21    O20    .
 IH2      O20    C20    .      .
 IH2      C23    N21    C24    .
 IH2      H231   C23    .      .
 IH2      H232   C23    .      .
 IH2      C24    C23    C25    .
 IH2      H24    C24    .      .
 IH2      C31    C24    C32    .
 IH2      C36    C31    C35    .
 IH2      H36    C36    .      .
 IH2      C35    C36    H35    .
 IH2      H35    C35    .      .
 IH2      C32    C31    C33    .
 IH2      H32    C32    .      .
 IH2      C33    C32    C34    .
 IH2      H33    C33    .      .
 IH2      C34    C33    H34    .
 IH2      H34    C34    .      .
 IH2      C25    C24    C26    .
 IH2      C30    C25    C29    .
 IH2      H30    C30    .      .
 IH2      C29    C30    H29    .
 IH2      H29    C29    .      .
 IH2      C26    C25    C27    .
 IH2      H26    C26    .      .
 IH2      C27    C26    C28    .
 IH2      H27    C27    .      .
 IH2      C28    C27    H28    .
 IH2      H28    C28    .      END
 IH2      C2     C7     .    ADD
 IH2      C17    N18    .    ADD
 IH2      N18    C20    .    ADD
 IH2      C28    C29    .    ADD
 IH2      C34    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
 IH2      C1     N9        single      1.450    0.020
 IH2      N9     C12       single      1.330    0.020
 IH2      HN9    N9        single      1.010    0.020
 IH2      C2     C1        single      1.524    0.020
 IH2      H11    C1        single      1.092    0.020
 IH2      H12    C1        single      1.092    0.020
 IH2      N10    C8        single      1.332    0.020
 IH2      H101   N10       single      1.010    0.020
 IH2      H102   N10       single      1.010    0.020
 IH2      N11    C8        double      1.260    0.020
 IH2      HN11   N11       single      0.954    0.020
 IH2      C8     C5        single      1.500    0.020
 IH2      C2     C7        single      1.524    0.020
 IH2      C3     C2        single      1.524    0.020
 IH2      H2     C2        single      1.099    0.020
 IH2      C7     C6        single      1.524    0.020
 IH2      H71    C7        single      1.092    0.020
 IH2      H72    C7        single      1.092    0.020
 IH2      C6     C5        single      1.524    0.020
 IH2      H61    C6        single      1.092    0.020
 IH2      H62    C6        single      1.092    0.020
 IH2      C5     C4        single      1.524    0.020
 IH2      H5     C5        single      1.099    0.020
 IH2      C4     C3        single      1.524    0.020
 IH2      H41    C4        single      1.092    0.020
 IH2      H42    C4        single      1.092    0.020
 IH2      H31    C3        single      1.092    0.020
 IH2      H32A   C3        single      1.092    0.020
 IH2      C17    N18       single      1.462    0.020
 IH2      C17    C15       single      1.510    0.020
 IH2      H171   C17       single      1.092    0.020
 IH2      H172   C17       single      1.092    0.020
 IH2      N18    C20       single      1.337    0.020
 IH2      N18    N19       single      1.400    0.020
 IH2      O20    C20       double      1.285    0.020
 IH2      C20    N21       single      1.337    0.020
 IH2      N21    C22       single      1.337    0.020
 IH2      C23    N21       single      1.462    0.020
 IH2      O22    C22       double      1.285    0.020
 IH2      C22    N19       single      1.337    0.020
 IH2      N19    C13       single      1.485    0.020
 IH2      C14    C13       single      1.510    0.020
 IH2      C13    C12       single      1.500    0.020
 IH2      H13    C13       single      1.099    0.020
 IH2      C15    C14       double      1.340    0.020
 IH2      H14    C14       single      1.077    0.020
 IH2      C16    C15       single      1.500    0.020
 IH2      C12    O12       double      1.220    0.020
 IH2      H161   C16       single      1.059    0.020
 IH2      H162   C16       single      1.059    0.020
 IH2      H163   C16       single      1.059    0.020
 IH2      C24    C23       single      1.524    0.020
 IH2      H231   C23       single      1.092    0.020
 IH2      H232   C23       single      1.092    0.020
 IH2      C25    C24       single      1.480    0.020
 IH2      C31    C24       single      1.480    0.020
 IH2      H24    C24       single      1.099    0.020
 IH2      C28    C29       double      1.390    0.020
 IH2      C28    C27       single      1.390    0.020
 IH2      H28    C28       single      1.083    0.020
 IH2      C29    C30       single      1.390    0.020
 IH2      H29    C29       single      1.083    0.020
 IH2      C30    C25       double      1.390    0.020
 IH2      H30    C30       single      1.083    0.020
 IH2      C26    C25       single      1.390    0.020
 IH2      C27    C26       double      1.390    0.020
 IH2      H26    C26       single      1.083    0.020
 IH2      H27    C27       single      1.083    0.020
 IH2      C34    C35       double      1.390    0.020
 IH2      C34    C33       single      1.390    0.020
 IH2      H34    C34       single      1.083    0.020
 IH2      C35    C36       single      1.390    0.020
 IH2      H35    C35       single      1.083    0.020
 IH2      C36    C31       double      1.390    0.020
 IH2      H36    C36       single      1.083    0.020
 IH2      C32    C31       single      1.390    0.020
 IH2      C33    C32       double      1.390    0.020
 IH2      H32    C32       single      1.083    0.020
 IH2      H33    C33       single      1.083    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
 IH2      O12    C12    N9      123.000    3.000
 IH2      O12    C12    C13     120.500    3.000
 IH2      N9     C12    C13     116.500    3.000
 IH2      C12    N9     HN9     120.000    3.000
 IH2      C12    N9     C1      121.500    3.000
 IH2      HN9    N9     C1      118.500    3.000
 IH2      N9     C1     H11     109.470    3.000
 IH2      N9     C1     H12     109.470    3.000
 IH2      N9     C1     C2      110.000    3.000
 IH2      H11    C1     H12     107.900    3.000
 IH2      H11    C1     C2      109.470    3.000
 IH2      H12    C1     C2      109.470    3.000
 IH2      C1     C2     H2      108.340    3.000
 IH2      C1     C2     C3      109.470    3.000
 IH2      C1     C2     C7      109.470    3.000
 IH2      H2     C2     C3      108.340    3.000
 IH2      H2     C2     C7      108.340    3.000
 IH2      C3     C2     C7      109.470    3.000
 IH2      C2     C3     H31     109.470    3.000
 IH2      C2     C3     H32A    109.470    3.000
 IH2      C2     C3     C4      111.000    3.000
 IH2      H31    C3     H32A    107.900    3.000
 IH2      H31    C3     C4      109.470    3.000
 IH2      H32A   C3     C4      109.470    3.000
 IH2      C3     C4     H41     109.470    3.000
 IH2      C3     C4     H42     109.470    3.000
 IH2      C3     C4     C5      111.000    3.000
 IH2      H41    C4     H42     107.900    3.000
 IH2      H41    C4     C5      109.470    3.000
 IH2      H42    C4     C5      109.470    3.000
 IH2      C4     C5     H5      108.340    3.000
 IH2      C4     C5     C6      109.470    3.000
 IH2      C4     C5     C8      109.470    3.000
 IH2      H5     C5     C6      108.340    3.000
 IH2      H5     C5     C8      108.810    3.000
 IH2      C6     C5     C8      109.470    3.000
 IH2      C5     C6     H61     109.470    3.000
 IH2      C5     C6     H62     109.470    3.000
 IH2      C5     C6     C7      111.000    3.000
 IH2      H61    C6     H62     107.900    3.000
 IH2      H61    C6     C7      109.470    3.000
 IH2      H62    C6     C7      109.470    3.000
 IH2      C6     C7     H72     109.470    3.000
 IH2      C6     C7     H71     109.470    3.000
 IH2      C6     C7     C2      111.000    3.000
 IH2      H72    C7     H71     107.900    3.000
 IH2      H72    C7     C2      109.470    3.000
 IH2      H71    C7     C2      109.470    3.000
 IH2      C5     C8     N11     116.500    3.000
 IH2      C5     C8     N10     120.000    3.000
 IH2      N11    C8     N10     120.000    3.000
 IH2      C8     N11    HN11    120.000    3.000
 IH2      C8     N10    H102    120.000    3.000
 IH2      C8     N10    H101    120.000    3.000
 IH2      H102   N10    H101    120.000    3.000
 IH2      C12    C13    H13     108.810    3.000
 IH2      C12    C13    C14     109.470    3.000
 IH2      C12    C13    N19     109.500    3.000
 IH2      H13    C13    C14     108.810    3.000
 IH2      H13    C13    N19     109.470    3.000
 IH2      C14    C13    N19     109.500    3.000
 IH2      C13    C14    H14     120.000    3.000
 IH2      C13    C14    C15     120.500    3.000
 IH2      H14    C14    C15     120.000    3.000
 IH2      C14    C15    C16     120.000    3.000
 IH2      C14    C15    C17     120.000    3.000
 IH2      C16    C15    C17     120.000    3.000
 IH2      C15    C16    H163    109.470    3.000
 IH2      C15    C16    H162    109.470    3.000
 IH2      C15    C16    H161    109.470    3.000
 IH2      H163   C16    H162    109.470    3.000
 IH2      H163   C16    H161    109.470    3.000
 IH2      H162   C16    H161    109.470    3.000
 IH2      C15    C17    H172    109.470    3.000
 IH2      C15    C17    H171    109.470    3.000
 IH2      C15    C17    N18     109.500    3.000
 IH2      H172   C17    H171    107.900    3.000
 IH2      H172   C17    N18     109.500    3.000
 IH2      H171   C17    N18     109.500    3.000
 IH2      C13    N19    N18     108.000    3.000
 IH2      C13    N19    C22     126.000    3.000
 IH2      N18    N19    C22     108.000    3.000
 IH2      N19    N18    C17     108.000    3.000
 IH2      N19    N18    C20     108.000    3.000
 IH2      C17    N18    C20     126.000    3.000
 IH2      N19    C22    O22     108.000    3.000
 IH2      N19    C22    N21     108.000    3.000
 IH2      O22    C22    N21     108.000    3.000
 IH2      C22    N21    C20     108.000    3.000
 IH2      C22    N21    C23     126.000    3.000
 IH2      C20    N21    C23     126.000    3.000
 IH2      N21    C20    O20     108.000    3.000
 IH2      N21    C20    N18     108.000    3.000
 IH2      O20    C20    N18     108.000    3.000
 IH2      N21    C23    H231    109.500    3.000
 IH2      N21    C23    H232    109.500    3.000
 IH2      N21    C23    C24     109.500    3.000
 IH2      H231   C23    H232    107.900    3.000
 IH2      H231   C23    C24     109.470    3.000
 IH2      H232   C23    C24     109.470    3.000
 IH2      C23    C24    H24     108.340    3.000
 IH2      C23    C24    C31     109.470    3.000
 IH2      C23    C24    C25     109.470    3.000
 IH2      H24    C24    C31     109.470    3.000
 IH2      H24    C24    C25     109.470    3.000
 IH2      C31    C24    C25     109.500    3.000
 IH2      C24    C31    C36     120.000    3.000
 IH2      C24    C31    C32     120.000    3.000
 IH2      C36    C31    C32     120.000    3.000
 IH2      C31    C36    H36     120.000    3.000
 IH2      C31    C36    C35     120.000    3.000
 IH2      H36    C36    C35     120.000    3.000
 IH2      C36    C35    H35     120.000    3.000
 IH2      C36    C35    C34     120.000    3.000
 IH2      H35    C35    C34     120.000    3.000
 IH2      C31    C32    H32     120.000    3.000
 IH2      C31    C32    C33     120.000    3.000
 IH2      H32    C32    C33     120.000    3.000
 IH2      C32    C33    H33     120.000    3.000
 IH2      C32    C33    C34     120.000    3.000
 IH2      H33    C33    C34     120.000    3.000
 IH2      C33    C34    H34     120.000    3.000
 IH2      C33    C34    C35     120.000    3.000
 IH2      H34    C34    C35     120.000    3.000
 IH2      C24    C25    C30     120.000    3.000
 IH2      C24    C25    C26     120.000    3.000
 IH2      C30    C25    C26     120.000    3.000
 IH2      C25    C30    H30     120.000    3.000
 IH2      C25    C30    C29     120.000    3.000
 IH2      H30    C30    C29     120.000    3.000
 IH2      C30    C29    H29     120.000    3.000
 IH2      C30    C29    C28     120.000    3.000
 IH2      H29    C29    C28     120.000    3.000
 IH2      C25    C26    H26     120.000    3.000
 IH2      C25    C26    C27     120.000    3.000
 IH2      H26    C26    C27     120.000    3.000
 IH2      C26    C27    H27     120.000    3.000
 IH2      C26    C27    C28     120.000    3.000
 IH2      H27    C27    C28     120.000    3.000
 IH2      C27    C28    H28     120.000    3.000
 IH2      C27    C28    C29     120.000    3.000
 IH2      H28    C28    C29     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
 IH2      CONST_1  O12    C12    N9     C1         0.000    0.000   0
 IH2      var_1    C12    N9     C1     C2       179.956   20.000   3
 IH2      var_2    N9     C1     C2     C3       -60.010   20.000   3
 IH2      var_3    C1     C2     C7     C6       180.000   20.000   3
 IH2      var_4    C1     C2     C3     C4       180.000   20.000   3
 IH2      var_5    C2     C3     C4     C5        60.000   20.000   3
 IH2      var_6    C3     C4     C5     C8       180.000   20.000   3
 IH2      var_7    C4     C5     C6     C7        60.000   20.000   3
 IH2      var_8    C5     C6     C7     C2       -60.000   20.000   3
 IH2      var_9    C4     C5     C8     N10      -89.993   20.000   3
 IH2      CONST_2  C5     C8     N11    HN11     180.000    0.000   0
 IH2      CONST_3  C5     C8     N10    H101     180.000    0.000   0
 IH2      var_10   O12    C12    C13    N19        1.841   20.000   3
 IH2      var_11   C12    C13    C14    C15      -90.000   20.000   1
 IH2      var_12   C13    C14    C15    C17        0.000   20.000   1
 IH2      var_13   C14    C15    C16    H161       0.035   20.000   1
 IH2      var_14   C14    C15    C17    N18      -30.000   20.000   3
 IH2      var_15   C15    C17    N18    N19       30.000   20.000   1
 IH2      var_16   C12    C13    N19    C22      -90.000   20.000   1
 IH2      CONST_4  C13    N19    N18    C17        0.000    0.000   0
 IH2      CONST_5  N19    N18    C20    N21        0.000    0.000   0
 IH2      CONST_6  C13    N19    C22    N21      180.000    0.000   0
 IH2      CONST_7  N19    C22    N21    C23      180.000    0.000   0
 IH2      CONST_8  C22    N21    C20    O20      180.000    0.000   0
 IH2      var_17   C22    N21    C23    C24      -90.061   20.000   1
 IH2      var_18   N21    C23    C24    C25      179.971   20.000   3
 IH2      var_19   C23    C24    C31    C32      -57.223   20.000   1
 IH2      CONST_9  C24    C31    C36    C35      180.000    0.000   0
 IH2      CONST_10 C31    C36    C35    C34        0.000    0.000   0
 IH2      CONST_11 C24    C31    C32    C33      180.000    0.000   0
 IH2      CONST_12 C31    C32    C33    C34        0.000    0.000   0
 IH2      CONST_13 C32    C33    C34    C35        0.000    0.000   0
 IH2      CONST_14 C33    C34    C35    C36        0.000    0.000   0
 IH2      var_20   C23    C24    C25    C26     -130.154   20.000   1
 IH2      CONST_15 C24    C25    C30    C29      180.000    0.000   0
 IH2      CONST_16 C25    C30    C29    C28        0.000    0.000   0
 IH2      CONST_17 C24    C25    C26    C27      180.000    0.000   0
 IH2      CONST_18 C25    C26    C27    C28        0.000    0.000   0
 IH2      CONST_19 C26    C27    C28    C29        0.000    0.000   0
 IH2      CONST_20 C27    C28    C29    C30        0.000    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
 IH2      chir_01  C2     C1     C7     C3        negativ
 IH2      chir_02  C5     C8     C6     C4        negativ
 IH2      chir_03  C13    N19    C14    C12       negativ
 IH2      chir_04  C24    C23    C25    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
 IH2      plan-1    N9        0.020
 IH2      plan-1    C1        0.020
 IH2      plan-1    C12       0.020
 IH2      plan-1    HN9       0.020
 IH2      plan-2    N10       0.020
 IH2      plan-2    C8        0.020
 IH2      plan-2    H101      0.020
 IH2      plan-2    H102      0.020
 IH2      plan-3    N11       0.020
 IH2      plan-3    C8        0.020
 IH2      plan-3    HN11      0.020
 IH2      plan-3    N10       0.020
 IH2      plan-3    C5        0.020
 IH2      plan-3    H102      0.020
 IH2      plan-3    H101      0.020
 IH2      plan-4    N18       0.020
 IH2      plan-4    C17       0.020
 IH2      plan-4    C20       0.020
 IH2      plan-4    N19       0.020
 IH2      plan-4    N21       0.020
 IH2      plan-4    C22       0.020
 IH2      plan-4    O20       0.020
 IH2      plan-4    C23       0.020
 IH2      plan-4    O22       0.020
 IH2      plan-4    C13       0.020
 IH2      plan-5    C14       0.020
 IH2      plan-5    C13       0.020
 IH2      plan-5    C15       0.020
 IH2      plan-5    H14       0.020
 IH2      plan-6    C15       0.020
 IH2      plan-6    C17       0.020
 IH2      plan-6    C14       0.020
 IH2      plan-6    C16       0.020
 IH2      plan-6    H14       0.020
 IH2      plan-7    C12       0.020
 IH2      plan-7    N9        0.020
 IH2      plan-7    C13       0.020
 IH2      plan-7    O12       0.020
 IH2      plan-7    HN9       0.020
 IH2      plan-8    C28       0.020
 IH2      plan-8    C29       0.020
 IH2      plan-8    C27       0.020
 IH2      plan-8    H28       0.020
 IH2      plan-8    C30       0.020
 IH2      plan-8    C25       0.020
 IH2      plan-8    C26       0.020
 IH2      plan-8    H29       0.020
 IH2      plan-8    H30       0.020
 IH2      plan-8    C24       0.020
 IH2      plan-8    H26       0.020
 IH2      plan-8    H27       0.020
 IH2      plan-9    C34       0.020
 IH2      plan-9    C35       0.020
 IH2      plan-9    C33       0.020
 IH2      plan-9    H34       0.020
 IH2      plan-9    C36       0.020
 IH2      plan-9    C31       0.020
 IH2      plan-9    C32       0.020
 IH2      plan-9    H35       0.020
 IH2      plan-9    H36       0.020
 IH2      plan-9    C24       0.020
 IH2      plan-9    H32       0.020
 IH2      plan-9    H33       0.020
# ------------------------------------------------------