File: LRU.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
LRU      LRU '.                                   ' non-polymer        71  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LRU
#
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
 LRU           HE21   H    H         0.000      0.217    0.931    0.427
 LRU           NE2    N    NH1       0.000     -0.656    0.458    0.616
 LRU           CD2    C    CH2       0.000     -0.969   -0.507    1.703
 LRU           HD22   H    H         0.000     -0.319   -0.381    2.571
 LRU           HD21   H    H         0.000     -0.926   -1.544    1.364
 LRU           CE1    C    CH2       0.000     -1.939    0.558   -0.126
 LRU           HE11   H    H         0.000     -2.075   -0.287   -0.805
 LRU           HE12   H    H         0.000     -2.003    1.491   -0.690
 LRU           ND1    N    NT        0.000     -2.993    0.534    0.911
 LRU           CG     C    CH2       0.000     -2.421   -0.151    2.090
 LRU           HG2    H    H         0.000     -2.971   -1.065    2.324
 LRU           HG1    H    H         0.000     -2.416    0.503    2.965
 LRU           RU     RU   RU        2.000     -4.538   -0.708    0.179
 LRU           N37    N    NT        0.000     -5.239    0.725   -1.219
 LRU           C36    C    CH2       0.000     -4.582    2.005   -1.063
 LRU           H361   H    H         0.000     -3.514    1.896   -1.263
 LRU           H362   H    H         0.000     -4.725    2.368   -0.043
 LRU           C35    C    CH2       0.000     -5.191    3.006   -2.053
 LRU           H351   H    H         0.000     -4.965    2.677   -3.069
 LRU           H352   H    H         0.000     -4.743    3.987   -1.882
 LRU           C34    C    CH2       0.000     -6.709    3.097   -1.869
 LRU           H341   H    H         0.000     -7.132    3.761   -2.626
 LRU           H342   H    H         0.000     -6.936    3.488   -0.875
 LRU           C33    C    CH2       0.000     -7.313    1.697   -2.020
 LRU           H33B   H    H         0.000     -7.083    1.266   -2.996
 LRU           H33A   H    H         0.000     -8.396    1.713   -1.877
 LRU           C32    C    CH1       0.000     -6.664    0.853   -0.921
 LRU           H332   H    H         0.000     -6.762    1.401    0.026
 LRU           C31    C    CH1       0.000     -7.242   -0.570   -0.706
 LRU           H331   H    H         0.000     -7.565   -0.641    0.342
 LRU           C30    C    CH2       0.000     -8.435   -0.951   -1.583
 LRU           H301   H    H         0.000     -8.132   -1.081   -2.624
 LRU           H302   H    H         0.000     -9.223   -0.198   -1.526
 LRU           C29    C    CH2       0.000     -8.957   -2.283   -1.030
 LRU           H291   H    H         0.000     -9.811   -2.624   -1.618
 LRU           H292   H    H         0.000     -9.258   -2.164    0.012
 LRU           C28    C    CH2       0.000     -7.828   -3.315   -1.122
 LRU           H281   H    H         0.000     -7.584   -3.479   -2.174
 LRU           H282   H    H         0.000     -8.168   -4.252   -0.677
 LRU           C27    C    CH2       0.000     -6.580   -2.817   -0.379
 LRU           H272   H    H         0.000     -5.778   -3.547   -0.503
 LRU           H271   H    H         0.000     -6.817   -2.716    0.683
 LRU           N26    N    NT        0.000     -6.157   -1.541   -0.902
 LRU           N13    N    NT        0.000     -4.128   -2.238    1.565
 LRU           C12    C    CH2       0.000     -4.329   -3.578    1.060
 LRU           H121   H    H         0.000     -3.707   -3.734    0.176
 LRU           H122   H    H         0.000     -5.379   -3.716    0.793
 LRU           C11    C    CH2       0.000     -3.936   -4.595    2.153
 LRU           H111   H    H         0.000     -2.877   -4.475    2.388
 LRU           H112   H    H         0.000     -4.112   -5.606    1.779
 LRU           C10    C    CH2       0.000     -4.773   -4.363    3.419
 LRU           H101   H    H         0.000     -4.470   -5.051    4.211
 LRU           H102   H    H         0.000     -5.836   -4.497    3.207
 LRU           C9     C    CH2       0.000     -4.518   -2.916    3.869
 LRU           H92    H    H         0.000     -3.456   -2.714    4.026
 LRU           H91    H    H         0.000     -5.073   -2.661    4.774
 LRU           C8     C    CH1       0.000     -5.034   -2.070    2.693
 LRU           H88    H    H         0.000     -5.994   -2.511    2.390
 LRU           C7     C    CH1       0.000     -5.296   -0.595    2.949
 LRU           H77    H    H         0.000     -4.327   -0.111    3.132
 LRU           N2     N    NT        0.000     -5.840   -0.041    1.703
 LRU           C6     C    C1        0.000     -6.211   -0.225    4.085
 LRU           H61    H    H         0.000     -6.296   -0.882    4.934
 LRU           C5     C    C1        0.000     -6.904    0.882    4.058
 LRU           H51    H    H         0.000     -7.551    1.127    4.884
 LRU           C4     C    CH2       0.000     -6.808    1.819    2.883
 LRU           H41    H    H         0.000     -6.624    2.831    3.251
 LRU           H42    H    H         0.000     -7.753    1.799    2.336
 LRU           C3     C    CH2       0.000     -5.664    1.397    1.947
 LRU           H32    H    H         0.000     -4.692    1.572    2.413
 LRU           H31    H    H         0.000     -5.714    1.937    0.999
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
 LRU      HE21   n/a    NE2    START
 LRU      NE2    HE21   CE1    .
 LRU      CD2    NE2    HD21   .
 LRU      HD22   CD2    .      .
 LRU      HD21   CD2    .      .
 LRU      CE1    NE2    ND1    .
 LRU      HE11   CE1    .      .
 LRU      HE12   CE1    .      .
 LRU      ND1    CE1    RU     .
 LRU      CG     ND1    HG1    .
 LRU      HG2    CG     .      .
 LRU      HG1    CG     .      .
 LRU      RU     ND1    N13    .
 LRU      N37    RU     C32    .
 LRU      C36    N37    C35    .
 LRU      H361   C36    .      .
 LRU      H362   C36    .      .
 LRU      C35    C36    C34    .
 LRU      H351   C35    .      .
 LRU      H352   C35    .      .
 LRU      C34    C35    C33    .
 LRU      H341   C34    .      .
 LRU      H342   C34    .      .
 LRU      C33    C34    H33A   .
 LRU      H33B   C33    .      .
 LRU      H33A   C33    .      .
 LRU      C32    N37    C31    .
 LRU      H332   C32    .      .
 LRU      C31    C32    N26    .
 LRU      H331   C31    .      .
 LRU      C30    C31    C29    .
 LRU      H301   C30    .      .
 LRU      H302   C30    .      .
 LRU      C29    C30    C28    .
 LRU      H291   C29    .      .
 LRU      H292   C29    .      .
 LRU      C28    C29    C27    .
 LRU      H281   C28    .      .
 LRU      H282   C28    .      .
 LRU      C27    C28    H271   .
 LRU      H272   C27    .      .
 LRU      H271   C27    .      .
 LRU      N26    C31    .      .
 LRU      N13    RU     C8     .
 LRU      C12    N13    C11    .
 LRU      H121   C12    .      .
 LRU      H122   C12    .      .
 LRU      C11    C12    C10    .
 LRU      H111   C11    .      .
 LRU      H112   C11    .      .
 LRU      C10    C11    C9     .
 LRU      H101   C10    .      .
 LRU      H102   C10    .      .
 LRU      C9     C10    H91    .
 LRU      H92    C9     .      .
 LRU      H91    C9     .      .
 LRU      C8     N13    C7     .
 LRU      H88    C8     .      .
 LRU      C7     C8     C6     .
 LRU      H77    C7     .      .
 LRU      N2     C7     .      .
 LRU      C6     C7     C5     .
 LRU      H61    C6     .      .
 LRU      C5     C6     C4     .
 LRU      H51    C5     .      .
 LRU      C4     C5     C3     .
 LRU      H41    C4     .      .
 LRU      H42    C4     .      .
 LRU      C3     C4     H31    .
 LRU      H32    C3     .      .
 LRU      H31    C3     .      END
 LRU      RU     N2     .    ADD
 LRU      RU     N26    .    ADD
 LRU      N2     C3     .    ADD
 LRU      C8     C9     .    ADD
 LRU      N26    C27    .    ADD
 LRU      C32    C33    .    ADD
 LRU      CG     CD2    .    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
 LRU      RU     N2        single      2.113    0.020
 LRU      N13    RU        single      2.105    0.020
 LRU      RU     N26       single      2.118    0.020
 LRU      N37    RU        single      2.121    0.020
 LRU      RU     ND1       single      2.113    0.020
 LRU      N2     C3        single      1.469    0.020
 LRU      N2     C7        single      1.469    0.020
 LRU      C3     C4        single      1.524    0.020
 LRU      H31    C3        single      1.092    0.020
 LRU      H32    C3        single      1.092    0.020
 LRU      C4     C5        single      1.510    0.020
 LRU      H41    C4        single      1.092    0.020
 LRU      H42    C4        single      1.092    0.020
 LRU      C5     C6        double      1.330    0.020
 LRU      H51    C5        single      1.077    0.020
 LRU      C6     C7        single      1.510    0.020
 LRU      H61    C6        single      1.077    0.020
 LRU      C7     C8        single      1.524    0.020
 LRU      H77    C7        single      1.099    0.020
 LRU      C8     C9        single      1.524    0.020
 LRU      C8     N13       single      1.469    0.020
 LRU      H88    C8        single      1.099    0.020
 LRU      C9     C10       single      1.524    0.020
 LRU      H91    C9        single      1.092    0.020
 LRU      H92    C9        single      1.092    0.020
 LRU      C10    C11       single      1.524    0.020
 LRU      H101   C10       single      1.092    0.020
 LRU      H102   C10       single      1.092    0.020
 LRU      C11    C12       single      1.524    0.020
 LRU      H111   C11       single      1.092    0.020
 LRU      H112   C11       single      1.092    0.020
 LRU      C12    N13       single      1.469    0.020
 LRU      H121   C12       single      1.092    0.020
 LRU      H122   C12       single      1.092    0.020
 LRU      N26    C27       single      1.469    0.020
 LRU      N26    C31       single      1.469    0.020
 LRU      C27    C28       single      1.524    0.020
 LRU      H271   C27       single      1.092    0.020
 LRU      H272   C27       single      1.092    0.020
 LRU      C28    C29       single      1.524    0.020
 LRU      H281   C28       single      1.092    0.020
 LRU      H282   C28       single      1.092    0.020
 LRU      C29    C30       single      1.524    0.020
 LRU      H291   C29       single      1.092    0.020
 LRU      H292   C29       single      1.092    0.020
 LRU      C30    C31       single      1.524    0.020
 LRU      H301   C30       single      1.092    0.020
 LRU      H302   C30       single      1.092    0.020
 LRU      C31    C32       single      1.524    0.020
 LRU      H331   C31       single      1.099    0.020
 LRU      C32    C33       single      1.524    0.020
 LRU      C32    N37       single      1.469    0.020
 LRU      H332   C32       single      1.099    0.020
 LRU      C33    C34       single      1.524    0.020
 LRU      H33A   C33       single      1.092    0.020
 LRU      H33B   C33       single      1.092    0.020
 LRU      C34    C35       single      1.524    0.020
 LRU      H341   C34       single      1.092    0.020
 LRU      H342   C34       single      1.092    0.020
 LRU      C35    C36       single      1.524    0.020
 LRU      H351   C35       single      1.092    0.020
 LRU      H352   C35       single      1.092    0.020
 LRU      C36    N37       single      1.469    0.020
 LRU      H361   C36       single      1.092    0.020
 LRU      H362   C36       single      1.092    0.020
 LRU      CG     CD2       single      1.524    0.020
 LRU      CG     ND1       single      1.469    0.020
 LRU      HG1    CG        single      1.092    0.020
 LRU      HG2    CG        single      1.092    0.020
 LRU      CD2    NE2       single      1.450    0.020
 LRU      HD21   CD2       single      1.092    0.020
 LRU      HD22   CD2       single      1.092    0.020
 LRU      ND1    CE1       single      1.469    0.020
 LRU      CE1    NE2       single      1.450    0.020
 LRU      HE11   CE1       single      1.092    0.020
 LRU      HE12   CE1       single      1.092    0.020
 LRU      NE2    HE21      single      1.010    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
 LRU      HE21   NE2    CD2     118.500    3.000
 LRU      HE21   NE2    CE1     118.500    3.000
 LRU      CD2    NE2    CE1     120.000    3.000
 LRU      NE2    CD2    HD22    109.470    3.000
 LRU      NE2    CD2    HD21    109.470    3.000
 LRU      NE2    CD2    CG      112.000    3.000
 LRU      HD22   CD2    HD21    107.900    3.000
 LRU      HD22   CD2    CG      109.470    3.000
 LRU      HD21   CD2    CG      109.470    3.000
 LRU      NE2    CE1    HE11    109.470    3.000
 LRU      NE2    CE1    HE12    109.470    3.000
 LRU      NE2    CE1    ND1     109.500    3.000
 LRU      HE11   CE1    HE12    107.900    3.000
 LRU      HE11   CE1    ND1     109.470    3.000
 LRU      HE12   CE1    ND1     109.470    3.000
 LRU      CE1    ND1    CG      109.470    3.000
 LRU      CE1    ND1    RU      109.500    3.000
 LRU      CG     ND1    RU      109.500    3.000
 LRU      ND1    CG     HG2     109.470    3.000
 LRU      ND1    CG     HG1     109.470    3.000
 LRU      ND1    CG     CD2     109.470    3.000
 LRU      HG2    CG     HG1     107.900    3.000
 LRU      HG2    CG     CD2     109.470    3.000
 LRU      HG1    CG     CD2     109.470    3.000
 LRU      ND1    RU     N37      90.000    3.000
 LRU      ND1    RU     N13      90.000    3.000
 LRU      ND1    RU     N2       90.000    3.000
 LRU      ND1    RU     N26     180.000    3.000
 LRU      N37    RU     N13     180.000    3.000
 LRU      N2     RU     N26      90.000    3.000
 LRU      N37    RU     N2       90.000    3.000
 LRU      N13    RU     N2       90.000    3.000
 LRU      N37    RU     N26      90.000    3.000
 LRU      N13    RU     N26      90.000    3.000
 LRU      RU     N37    C36     109.500    3.000
 LRU      RU     N37    C32     109.500    3.000
 LRU      C36    N37    C32     109.470    3.000
 LRU      N37    C36    H361    109.470    3.000
 LRU      N37    C36    H362    109.470    3.000
 LRU      N37    C36    C35     109.470    3.000
 LRU      H361   C36    H362    107.900    3.000
 LRU      H361   C36    C35     109.470    3.000
 LRU      H362   C36    C35     109.470    3.000
 LRU      C36    C35    H351    109.470    3.000
 LRU      C36    C35    H352    109.470    3.000
 LRU      C36    C35    C34     111.000    3.000
 LRU      H351   C35    H352    107.900    3.000
 LRU      H351   C35    C34     109.470    3.000
 LRU      H352   C35    C34     109.470    3.000
 LRU      C35    C34    H341    109.470    3.000
 LRU      C35    C34    H342    109.470    3.000
 LRU      C35    C34    C33     111.000    3.000
 LRU      H341   C34    H342    107.900    3.000
 LRU      H341   C34    C33     109.470    3.000
 LRU      H342   C34    C33     109.470    3.000
 LRU      C34    C33    H33B    109.470    3.000
 LRU      C34    C33    H33A    109.470    3.000
 LRU      C34    C33    C32     111.000    3.000
 LRU      H33B   C33    H33A    107.900    3.000
 LRU      H33B   C33    C32     109.470    3.000
 LRU      H33A   C33    C32     109.470    3.000
 LRU      N37    C32    H332    109.500    3.000
 LRU      N37    C32    C31     109.500    3.000
 LRU      N37    C32    C33     109.500    3.000
 LRU      H332   C32    C31     108.340    3.000
 LRU      H332   C32    C33     108.340    3.000
 LRU      C31    C32    C33     111.000    3.000
 LRU      C32    C31    H331    108.340    3.000
 LRU      C32    C31    C30     111.000    3.000
 LRU      C32    C31    N26     109.500    3.000
 LRU      H331   C31    C30     108.340    3.000
 LRU      H331   C31    N26     109.500    3.000
 LRU      C30    C31    N26     109.500    3.000
 LRU      C31    C30    H301    109.470    3.000
 LRU      C31    C30    H302    109.470    3.000
 LRU      C31    C30    C29     111.000    3.000
 LRU      H301   C30    H302    107.900    3.000
 LRU      H301   C30    C29     109.470    3.000
 LRU      H302   C30    C29     109.470    3.000
 LRU      C30    C29    H291    109.470    3.000
 LRU      C30    C29    H292    109.470    3.000
 LRU      C30    C29    C28     111.000    3.000
 LRU      H291   C29    H292    107.900    3.000
 LRU      H291   C29    C28     109.470    3.000
 LRU      H292   C29    C28     109.470    3.000
 LRU      C29    C28    H281    109.470    3.000
 LRU      C29    C28    H282    109.470    3.000
 LRU      C29    C28    C27     111.000    3.000
 LRU      H281   C28    H282    107.900    3.000
 LRU      H281   C28    C27     109.470    3.000
 LRU      H282   C28    C27     109.470    3.000
 LRU      C28    C27    H272    109.470    3.000
 LRU      C28    C27    H271    109.470    3.000
 LRU      C28    C27    N26     109.470    3.000
 LRU      H272   C27    H271    107.900    3.000
 LRU      H272   C27    N26     109.470    3.000
 LRU      H271   C27    N26     109.470    3.000
 LRU      C31    N26    RU      109.500    3.000
 LRU      C31    N26    C27     109.470    3.000
 LRU      RU     N26    C27     109.500    3.000
 LRU      RU     N13    C12     109.500    3.000
 LRU      RU     N13    C8      109.500    3.000
 LRU      C12    N13    C8      109.470    3.000
 LRU      N13    C12    H121    109.470    3.000
 LRU      N13    C12    H122    109.470    3.000
 LRU      N13    C12    C11     109.470    3.000
 LRU      H121   C12    H122    107.900    3.000
 LRU      H121   C12    C11     109.470    3.000
 LRU      H122   C12    C11     109.470    3.000
 LRU      C12    C11    H111    109.470    3.000
 LRU      C12    C11    H112    109.470    3.000
 LRU      C12    C11    C10     111.000    3.000
 LRU      H111   C11    H112    107.900    3.000
 LRU      H111   C11    C10     109.470    3.000
 LRU      H112   C11    C10     109.470    3.000
 LRU      C11    C10    H101    109.470    3.000
 LRU      C11    C10    H102    109.470    3.000
 LRU      C11    C10    C9      111.000    3.000
 LRU      H101   C10    H102    107.900    3.000
 LRU      H101   C10    C9      109.470    3.000
 LRU      H102   C10    C9      109.470    3.000
 LRU      C10    C9     H92     109.470    3.000
 LRU      C10    C9     H91     109.470    3.000
 LRU      C10    C9     C8      111.000    3.000
 LRU      H92    C9     H91     107.900    3.000
 LRU      H92    C9     C8      109.470    3.000
 LRU      H91    C9     C8      109.470    3.000
 LRU      N13    C8     H88     109.500    3.000
 LRU      N13    C8     C7      109.500    3.000
 LRU      N13    C8     C9      109.500    3.000
 LRU      H88    C8     C7      108.340    3.000
 LRU      H88    C8     C9      108.340    3.000
 LRU      C7     C8     C9      111.000    3.000
 LRU      C8     C7     H77     108.340    3.000
 LRU      C8     C7     N2      109.500    3.000
 LRU      C8     C7     C6      109.470    3.000
 LRU      H77    C7     N2      109.500    3.000
 LRU      H77    C7     C6      108.810    3.000
 LRU      N2     C7     C6      109.500    3.000
 LRU      C7     N2     RU      109.500    3.000
 LRU      C7     N2     C3      109.470    3.000
 LRU      RU     N2     C3      109.500    3.000
 LRU      C7     C6     H61     120.000    3.000
 LRU      C7     C6     C5      120.000    3.000
 LRU      H61    C6     C5      120.000    3.000
 LRU      C6     C5     H51     120.000    3.000
 LRU      C6     C5     C4      120.000    3.000
 LRU      H51    C5     C4      120.000    3.000
 LRU      C5     C4     H41     109.470    3.000
 LRU      C5     C4     H42     109.470    3.000
 LRU      C5     C4     C3      109.470    3.000
 LRU      H41    C4     H42     107.900    3.000
 LRU      H41    C4     C3      109.470    3.000
 LRU      H42    C4     C3      109.470    3.000
 LRU      C4     C3     H32     109.470    3.000
 LRU      C4     C3     H31     109.470    3.000
 LRU      C4     C3     N2      109.470    3.000
 LRU      H32    C3     H31     107.900    3.000
 LRU      H32    C3     N2      109.470    3.000
 LRU      H31    C3     N2      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
 LRU      var_1    HE21   NE2    CD2    CG      -150.000   20.000   3
 LRU      var_2    HE21   NE2    CE1    ND1      150.000   20.000   3
 LRU      var_3    NE2    CE1    ND1    RU      -150.000   20.000   1
 LRU      var_4    CE1    ND1    CG     CD2        0.000   20.000   1
 LRU      var_5    ND1    CG     CD2    NE2       30.000   20.000   3
 LRU      var_6    CE1    ND1    RU     N13        0.000   20.000   1
 LRU      var_7    C7     N2     RU     N13        0.000   20.000   1
 LRU      var_8    C31    N26    RU     N37        0.000   20.000   1
 LRU      var_9    C32    N37    RU     N26        0.000   20.000   1
 LRU      var_10   RU     N37    C36    C35      180.000   20.000   1
 LRU      var_11   N37    C36    C35    C34       60.000   20.000   3
 LRU      var_12   C36    C35    C34    C33      -60.000   20.000   3
 LRU      var_13   C35    C34    C33    C32       60.000   20.000   3
 LRU      var_14   RU     N37    C32    C31      -30.000   20.000   1
 LRU      var_15   N37    C32    C33    C34      -60.000   20.000   3
 LRU      var_16   N37    C32    C31    N26        0.000   20.000   3
 LRU      var_17   C32    C31    C30    C29      180.000   20.000   3
 LRU      var_18   C31    C30    C29    C28      -60.000   20.000   3
 LRU      var_19   C30    C29    C28    C27       60.000   20.000   3
 LRU      var_20   C29    C28    C27    N26      -60.000   20.000   3
 LRU      var_21   C32    C31    N26    RU        60.000   20.000   1
 LRU      var_22   C31    N26    C27    C28       60.000   20.000   1
 LRU      var_23   C8     N13    RU     N2         0.000   20.000   1
 LRU      var_24   RU     N13    C12    C11      180.000   20.000   1
 LRU      var_25   N13    C12    C11    C10       60.000   20.000   3
 LRU      var_26   C12    C11    C10    C9       -60.000   20.000   3
 LRU      var_27   C11    C10    C9     C8        60.000   20.000   3
 LRU      var_28   RU     N13    C8     C7       -30.000   20.000   1
 LRU      var_29   N13    C8     C9     C10      -60.000   20.000   3
 LRU      var_30   N13    C8     C7     C6       180.000   20.000   3
 LRU      var_31   C8     C7     N2     RU       -60.000   20.000   1
 LRU      var_32   C7     N2     C3     C4       -90.000   20.000   1
 LRU      var_33   C8     C7     C6     C5      -150.000   20.000   1
 LRU      var_34   C7     C6     C5     C4         0.000   20.000   1
 LRU      var_35   C6     C5     C4     C3         0.000   20.000   1
 LRU      var_36   C5     C4     C3     N2        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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
 LRU      chir_01  N2     RU     C3     C7        positiv
                   .      .      .      .      .
 LRU      chir_02  C7     N2     C6     C8        negativ
                   .      .      .      .      .
 LRU      chir_03  C8     C7     C9     N13       positiv
                   .      .      .      .      .
 LRU      chir_04  N13    RU     C8     C12       negativ
                   .      .      .      .      .
 LRU      chir_05  N26    RU     C27    C31       negativ
                   .      .      .      .      .
 LRU      chir_06  C31    N26    C30    C32       positiv
                   .      .      .      .      .
 LRU      chir_07  C32    C31    C33    N37       positiv
                   .      .      .      .      .
 LRU      chir_08  N37    RU     C32    C36       negativ
                   .      .      .      .      .
 LRU      chir_09  ND1    RU     CG     CE1       negativ
                   .      .      .      .      .
 LRU      chir_10  RU     ND1    N26    N13       cross4
                   N2     N37    .      .      .
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
 LRU      plan-1    C5        0.020
 LRU      plan-1    C4        0.020
 LRU      plan-1    C6        0.020
 LRU      plan-1    H51       0.020
 LRU      plan-1    H61       0.020
 LRU      plan-2    C6        0.020
 LRU      plan-2    C5        0.020
 LRU      plan-2    C7        0.020
 LRU      plan-2    H61       0.020
 LRU      plan-2    H51       0.020
 LRU      plan-3    NE2       0.020
 LRU      plan-3    CD2       0.020
 LRU      plan-3    CE1       0.020
 LRU      plan-3    HE21      0.020
# ------------------------------------------------------