File: LJH.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
LJH      LJH 'N,N'-(iminodiethane-2,1-diyl)bis(4-a' non-polymer        76  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LJH
#
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
 LJH           O40    O    OS        0.000      0.000    0.000    0.000
 LJH           S32    S    ST        0.000     -0.505   -0.074   -1.326
 LJH           O41    O    OS        0.000      0.295    0.158   -2.476
 LJH           C33    C    CR6       0.000     -1.184   -1.690   -1.509
 LJH           C34    C    CR16      0.000     -1.587   -2.400   -0.393
 LJH           H34    H    H         0.000     -1.480   -1.964    0.593
 LJH           C35    C    CR16      0.000     -2.124   -3.664   -0.534
 LJH           H35    H    H         0.000     -2.445   -4.216    0.340
 LJH           C36    C    CR6       0.000     -2.251   -4.227   -1.798
 LJH           N39    N    NH2       0.000     -2.789   -5.507   -1.943
 LJH           HN3A   H    H         0.000     -3.094   -6.039   -1.131
 LJH           HN39   H    H         0.000     -2.886   -5.930   -2.864
 LJH           C37    C    CR16      0.000     -1.840   -3.513   -2.917
 LJH           H37    H    H         0.000     -1.937   -3.948   -3.903
 LJH           C38    C    CR16      0.000     -1.309   -2.247   -2.769
 LJH           H38    H    H         0.000     -0.989   -1.689   -3.641
 LJH           N7     N    N         0.000     -1.763    0.999   -1.408
 LJH           C25    C    CH2       0.000     -2.171    1.553   -2.701
 LJH           H25    H    H         0.000     -3.255    1.689   -2.714
 LJH           H25A   H    H         0.000     -1.883    0.866   -3.499
 LJH           C26    C    CR6       0.000     -1.495    2.883   -2.912
 LJH           C27    C    CR16      0.000     -0.263    2.941   -3.536
 LJH           H27    H    H         0.000      0.217    2.031   -3.871
 LJH           C31    C    CR16      0.000     -2.107    4.046   -2.483
 LJH           H31    H    H         0.000     -3.073    4.001   -1.995
 LJH           C30    C    CR16      0.000     -1.487    5.266   -2.677
 LJH           H30    H    H         0.000     -1.966    6.177   -2.340
 LJH           C29    C    CR16      0.000     -0.255    5.324   -3.300
 LJH           H29    H    H         0.000      0.232    6.280   -3.451
 LJH           C28    C    CR16      0.000      0.357    4.162   -3.731
 LJH           H28    H    H         0.000      1.321    4.207   -4.222
 LJH           C6     C    CH2       0.000     -2.471    1.394   -0.186
 LJH           H6     H    H         0.000     -2.774    2.440   -0.264
 LJH           H6A    H    H         0.000     -1.809    1.270    0.673
 LJH           C5     C    CH2       0.000     -3.710    0.515   -0.008
 LJH           H5     H    H         0.000     -3.406   -0.531    0.068
 LJH           H5A    H    H         0.000     -4.371    0.639   -0.869
 LJH           N1     N    NH1       0.000     -4.419    0.910    1.217
 LJH           HN1    H    H         0.000     -4.121    1.651    1.836
 LJH           C2     C    CH2       0.000     -5.617    0.086    1.421
 LJH           H2     H    H         0.000     -5.326   -0.963    1.507
 LJH           H2A    H    H         0.000     -6.291    0.207    0.570
 LJH           C3     C    CH2       0.000     -6.326    0.527    2.703
 LJH           H3     H    H         0.000     -6.616    1.576    2.615
 LJH           H3A    H    H         0.000     -5.651    0.406    3.552
 LJH           N4     N    N         0.000     -7.522   -0.296    2.907
 LJH           S15    S    ST        0.000     -8.996    0.240    2.376
 LJH           O24    O    OS        0.000     -8.741    1.072    1.252
 LJH           O23    O    OS        0.000     -9.843   -0.900    2.323
 LJH           C16    C    CR6       0.000     -9.653    1.289    3.631
 LJH           C21    C    CR16      0.000    -10.520    0.773    4.576
 LJH           H21    H    H         0.000    -10.796   -0.273    4.544
 LJH           C20    C    CR16      0.000    -11.036    1.593    5.562
 LJH           H20    H    H         0.000    -11.716    1.189    6.302
 LJH           C19    C    CR6       0.000    -10.681    2.936    5.603
 LJH           N22    N    NH2       0.000    -11.202    3.766    6.597
 LJH           HN2A   H    H         0.000    -11.842    3.400    7.299
 LJH           HN22   H    H         0.000    -10.951    4.752    6.637
 LJH           C18    C    CR16      0.000     -9.810    3.450    4.651
 LJH           H18    H    H         0.000     -9.532    4.496    4.679
 LJH           C17    C    CR16      0.000     -9.299    2.625    3.669
 LJH           H17    H    H         0.000     -8.619    3.026    2.926
 LJH           C8     C    CH2       0.000     -7.413   -1.592    3.580
 LJH           H8     H    H         0.000     -8.372   -1.846    4.036
 LJH           H8A    H    H         0.000     -6.646   -1.536    4.355
 LJH           C9     C    CR6       0.000     -7.037   -2.650    2.575
 LJH           C14    C    CR16      0.000     -8.016   -3.258    1.812
 LJH           H14    H    H         0.000     -9.054   -2.974    1.936
 LJH           C13    C    CR16      0.000     -7.671   -4.228    0.890
 LJH           H13    H    H         0.000     -8.439   -4.704    0.292
 LJH           C12    C    CR16      0.000     -6.347   -4.591    0.731
 LJH           H12    H    H         0.000     -6.077   -5.351    0.008
 LJH           C11    C    CR16      0.000     -5.368   -3.983    1.494
 LJH           H11    H    H         0.000     -4.330   -4.268    1.370
 LJH           C10    C    CR16      0.000     -5.713   -3.013    2.416
 LJH           H10    H    H         0.000     -4.945   -2.536    3.013
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
 LJH      O40    n/a    S32    START
 LJH      S32    O40    N7     .
 LJH      O41    S32    .      .
 LJH      C33    S32    C34    .
 LJH      C34    C33    C35    .
 LJH      H34    C34    .      .
 LJH      C35    C34    C36    .
 LJH      H35    C35    .      .
 LJH      C36    C35    C37    .
 LJH      N39    C36    HN39   .
 LJH      HN3A   N39    .      .
 LJH      HN39   N39    .      .
 LJH      C37    C36    C38    .
 LJH      H37    C37    .      .
 LJH      C38    C37    H38    .
 LJH      H38    C38    .      .
 LJH      N7     S32    C6     .
 LJH      C25    N7     C26    .
 LJH      H25    C25    .      .
 LJH      H25A   C25    .      .
 LJH      C26    C25    C31    .
 LJH      C27    C26    H27    .
 LJH      H27    C27    .      .
 LJH      C31    C26    C30    .
 LJH      H31    C31    .      .
 LJH      C30    C31    C29    .
 LJH      H30    C30    .      .
 LJH      C29    C30    C28    .
 LJH      H29    C29    .      .
 LJH      C28    C29    H28    .
 LJH      H28    C28    .      .
 LJH      C6     N7     C5     .
 LJH      H6     C6     .      .
 LJH      H6A    C6     .      .
 LJH      C5     C6     N1     .
 LJH      H5     C5     .      .
 LJH      H5A    C5     .      .
 LJH      N1     C5     C2     .
 LJH      HN1    N1     .      .
 LJH      C2     N1     C3     .
 LJH      H2     C2     .      .
 LJH      H2A    C2     .      .
 LJH      C3     C2     N4     .
 LJH      H3     C3     .      .
 LJH      H3A    C3     .      .
 LJH      N4     C3     C8     .
 LJH      S15    N4     C16    .
 LJH      O24    S15    .      .
 LJH      O23    S15    .      .
 LJH      C16    S15    C17    .
 LJH      C21    C16    C20    .
 LJH      H21    C21    .      .
 LJH      C20    C21    C19    .
 LJH      H20    C20    .      .
 LJH      C19    C20    C18    .
 LJH      N22    C19    HN22   .
 LJH      HN2A   N22    .      .
 LJH      HN22   N22    .      .
 LJH      C18    C19    H18    .
 LJH      H18    C18    .      .
 LJH      C17    C16    H17    .
 LJH      H17    C17    .      .
 LJH      C8     N4     C9     .
 LJH      H8     C8     .      .
 LJH      H8A    C8     .      .
 LJH      C9     C8     C14    .
 LJH      C14    C9     C13    .
 LJH      H14    C14    .      .
 LJH      C13    C14    C12    .
 LJH      H13    C13    .      .
 LJH      C12    C13    C11    .
 LJH      H12    C12    .      .
 LJH      C11    C12    C10    .
 LJH      H11    C11    .      .
 LJH      C10    C11    H10    .
 LJH      H10    C10    .      END
 LJH      C10    C9     .    ADD
 LJH      C17    C18    .    ADD
 LJH      C28    C27    .    ADD
 LJH      C33    C38    .    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
 LJH      N1     C5        single      1.450    0.020
 LJH      C2     N1        single      1.450    0.020
 LJH      C5     C6        single      1.524    0.020
 LJH      C6     N7        single      1.455    0.020
 LJH      C8     N4        single      1.455    0.020
 LJH      C9     C8        single      1.511    0.020
 LJH      C10    C9        double      1.390    0.020
 LJH      C10    C11       single      1.390    0.020
 LJH      C13    C14       double      1.390    0.020
 LJH      C12    C13       single      1.390    0.020
 LJH      C17    C18       double      1.390    0.020
 LJH      C17    C16       single      1.390    0.020
 LJH      C28    C27       double      1.390    0.020
 LJH      C28    C29       single      1.390    0.020
 LJH      C3     C2        single      1.524    0.020
 LJH      N4     C3        single      1.455    0.020
 LJH      S15    N4        single      1.520    0.020
 LJH      C27    C26       single      1.390    0.020
 LJH      C30    C31       single      1.390    0.020
 LJH      C31    C26       double      1.390    0.020
 LJH      C29    C30       double      1.390    0.020
 LJH      C25    N7        single      1.455    0.020
 LJH      C26    C25       single      1.511    0.020
 LJH      N7     S32       single      1.520    0.020
 LJH      C18    C19       single      1.390    0.020
 LJH      C16    S15       single      1.595    0.020
 LJH      C21    C16       double      1.390    0.020
 LJH      C14    C9        single      1.390    0.020
 LJH      C11    C12       double      1.390    0.020
 LJH      O24    S15       double      1.436    0.020
 LJH      O23    S15       double      1.436    0.020
 LJH      C20    C21       single      1.390    0.020
 LJH      C19    C20       double      1.390    0.020
 LJH      N22    C19       single      1.355    0.020
 LJH      O41    S32       double      1.436    0.020
 LJH      S32    O40       double      1.436    0.020
 LJH      C33    S32       single      1.595    0.020
 LJH      C33    C38       double      1.390    0.020
 LJH      C34    C33       single      1.390    0.020
 LJH      C38    C37       single      1.390    0.020
 LJH      C37    C36       double      1.390    0.020
 LJH      N39    C36       single      1.355    0.020
 LJH      C36    C35       single      1.390    0.020
 LJH      C35    C34       double      1.390    0.020
 LJH      HN1    N1        single      1.010    0.020
 LJH      H5     C5        single      1.092    0.020
 LJH      H5A    C5        single      1.092    0.020
 LJH      H6     C6        single      1.092    0.020
 LJH      H6A    C6        single      1.092    0.020
 LJH      H8     C8        single      1.092    0.020
 LJH      H8A    C8        single      1.092    0.020
 LJH      H10    C10       single      1.083    0.020
 LJH      H13    C13       single      1.083    0.020
 LJH      H17    C17       single      1.083    0.020
 LJH      H28    C28       single      1.083    0.020
 LJH      H2     C2        single      1.092    0.020
 LJH      H2A    C2        single      1.092    0.020
 LJH      H3     C3        single      1.092    0.020
 LJH      H3A    C3        single      1.092    0.020
 LJH      H27    C27       single      1.083    0.020
 LJH      H31    C31       single      1.083    0.020
 LJH      H30    C30       single      1.083    0.020
 LJH      H29    C29       single      1.083    0.020
 LJH      H25    C25       single      1.092    0.020
 LJH      H25A   C25       single      1.092    0.020
 LJH      H18    C18       single      1.083    0.020
 LJH      H14    C14       single      1.083    0.020
 LJH      H11    C11       single      1.083    0.020
 LJH      H21    C21       single      1.083    0.020
 LJH      H20    C20       single      1.083    0.020
 LJH      HN22   N22       single      1.010    0.020
 LJH      HN2A   N22       single      1.010    0.020
 LJH      H12    C12       single      1.083    0.020
 LJH      H38    C38       single      1.083    0.020
 LJH      H37    C37       single      1.083    0.020
 LJH      HN39   N39       single      1.010    0.020
 LJH      HN3A   N39       single      1.010    0.020
 LJH      H35    C35       single      1.083    0.020
 LJH      H34    C34       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
 LJH      O40    S32    O41     109.500    3.000
 LJH      O40    S32    C33     109.500    3.000
 LJH      O40    S32    N7      109.500    3.000
 LJH      O41    S32    C33     109.500    3.000
 LJH      O41    S32    N7      109.500    3.000
 LJH      C33    S32    N7      109.500    3.000
 LJH      S32    C33    C34     120.000    3.000
 LJH      S32    C33    C38     120.000    3.000
 LJH      C34    C33    C38     120.000    3.000
 LJH      C33    C34    H34     120.000    3.000
 LJH      C33    C34    C35     120.000    3.000
 LJH      H34    C34    C35     120.000    3.000
 LJH      C34    C35    H35     120.000    3.000
 LJH      C34    C35    C36     120.000    3.000
 LJH      H35    C35    C36     120.000    3.000
 LJH      C35    C36    N39     120.000    3.000
 LJH      C35    C36    C37     120.000    3.000
 LJH      N39    C36    C37     120.000    3.000
 LJH      C36    N39    HN3A    120.000    3.000
 LJH      C36    N39    HN39    120.000    3.000
 LJH      HN3A   N39    HN39    120.000    3.000
 LJH      C36    C37    H37     120.000    3.000
 LJH      C36    C37    C38     120.000    3.000
 LJH      H37    C37    C38     120.000    3.000
 LJH      C37    C38    H38     120.000    3.000
 LJH      C37    C38    C33     120.000    3.000
 LJH      H38    C38    C33     120.000    3.000
 LJH      S32    N7     C25     120.000    3.000
 LJH      S32    N7     C6      120.000    3.000
 LJH      C25    N7     C6      120.000    3.000
 LJH      N7     C25    H25     109.470    3.000
 LJH      N7     C25    H25A    109.470    3.000
 LJH      N7     C25    C26     109.470    3.000
 LJH      H25    C25    H25A    107.900    3.000
 LJH      H25    C25    C26     109.470    3.000
 LJH      H25A   C25    C26     109.470    3.000
 LJH      C25    C26    C27     120.000    3.000
 LJH      C25    C26    C31     120.000    3.000
 LJH      C27    C26    C31     120.000    3.000
 LJH      C26    C27    H27     120.000    3.000
 LJH      C26    C27    C28     120.000    3.000
 LJH      H27    C27    C28     120.000    3.000
 LJH      C26    C31    H31     120.000    3.000
 LJH      C26    C31    C30     120.000    3.000
 LJH      H31    C31    C30     120.000    3.000
 LJH      C31    C30    H30     120.000    3.000
 LJH      C31    C30    C29     120.000    3.000
 LJH      H30    C30    C29     120.000    3.000
 LJH      C30    C29    H29     120.000    3.000
 LJH      C30    C29    C28     120.000    3.000
 LJH      H29    C29    C28     120.000    3.000
 LJH      C29    C28    H28     120.000    3.000
 LJH      C29    C28    C27     120.000    3.000
 LJH      H28    C28    C27     120.000    3.000
 LJH      N7     C6     H6      109.470    3.000
 LJH      N7     C6     H6A     109.470    3.000
 LJH      N7     C6     C5      105.000    3.000
 LJH      H6     C6     H6A     107.900    3.000
 LJH      H6     C6     C5      109.470    3.000
 LJH      H6A    C6     C5      109.470    3.000
 LJH      C6     C5     H5      109.470    3.000
 LJH      C6     C5     H5A     109.470    3.000
 LJH      C6     C5     N1      112.000    3.000
 LJH      H5     C5     H5A     107.900    3.000
 LJH      H5     C5     N1      109.470    3.000
 LJH      H5A    C5     N1      109.470    3.000
 LJH      C5     N1     HN1     118.500    3.000
 LJH      C5     N1     C2      120.000    3.000
 LJH      HN1    N1     C2      118.500    3.000
 LJH      N1     C2     H2      109.470    3.000
 LJH      N1     C2     H2A     109.470    3.000
 LJH      N1     C2     C3      112.000    3.000
 LJH      H2     C2     H2A     107.900    3.000
 LJH      H2     C2     C3      109.470    3.000
 LJH      H2A    C2     C3      109.470    3.000
 LJH      C2     C3     H3      109.470    3.000
 LJH      C2     C3     H3A     109.470    3.000
 LJH      C2     C3     N4      105.000    3.000
 LJH      H3     C3     H3A     107.900    3.000
 LJH      H3     C3     N4      109.470    3.000
 LJH      H3A    C3     N4      109.470    3.000
 LJH      C3     N4     S15     120.000    3.000
 LJH      C3     N4     C8      120.000    3.000
 LJH      S15    N4     C8      120.000    3.000
 LJH      N4     S15    O24     109.500    3.000
 LJH      N4     S15    O23     109.500    3.000
 LJH      N4     S15    C16     109.500    3.000
 LJH      O24    S15    O23     109.500    3.000
 LJH      O24    S15    C16     109.500    3.000
 LJH      O23    S15    C16     109.500    3.000
 LJH      S15    C16    C21     120.000    3.000
 LJH      S15    C16    C17     120.000    3.000
 LJH      C21    C16    C17     120.000    3.000
 LJH      C16    C21    H21     120.000    3.000
 LJH      C16    C21    C20     120.000    3.000
 LJH      H21    C21    C20     120.000    3.000
 LJH      C21    C20    H20     120.000    3.000
 LJH      C21    C20    C19     120.000    3.000
 LJH      H20    C20    C19     120.000    3.000
 LJH      C20    C19    N22     120.000    3.000
 LJH      C20    C19    C18     120.000    3.000
 LJH      N22    C19    C18     120.000    3.000
 LJH      C19    N22    HN2A    120.000    3.000
 LJH      C19    N22    HN22    120.000    3.000
 LJH      HN2A   N22    HN22    120.000    3.000
 LJH      C19    C18    H18     120.000    3.000
 LJH      C19    C18    C17     120.000    3.000
 LJH      H18    C18    C17     120.000    3.000
 LJH      C16    C17    H17     120.000    3.000
 LJH      C16    C17    C18     120.000    3.000
 LJH      H17    C17    C18     120.000    3.000
 LJH      N4     C8     H8      109.470    3.000
 LJH      N4     C8     H8A     109.470    3.000
 LJH      N4     C8     C9      109.470    3.000
 LJH      H8     C8     H8A     107.900    3.000
 LJH      H8     C8     C9      109.470    3.000
 LJH      H8A    C8     C9      109.470    3.000
 LJH      C8     C9     C14     120.000    3.000
 LJH      C8     C9     C10     120.000    3.000
 LJH      C14    C9     C10     120.000    3.000
 LJH      C9     C14    H14     120.000    3.000
 LJH      C9     C14    C13     120.000    3.000
 LJH      H14    C14    C13     120.000    3.000
 LJH      C14    C13    H13     120.000    3.000
 LJH      C14    C13    C12     120.000    3.000
 LJH      H13    C13    C12     120.000    3.000
 LJH      C13    C12    H12     120.000    3.000
 LJH      C13    C12    C11     120.000    3.000
 LJH      H12    C12    C11     120.000    3.000
 LJH      C12    C11    H11     120.000    3.000
 LJH      C12    C11    C10     120.000    3.000
 LJH      H11    C11    C10     120.000    3.000
 LJH      C11    C10    H10     120.000    3.000
 LJH      C11    C10    C9      120.000    3.000
 LJH      H10    C10    C9      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
 LJH      var_1    O40    S32    C33    C34       23.284   20.000   1
 LJH      CONST_1  S32    C33    C38    C37      180.000    0.000   0
 LJH      CONST_2  S32    C33    C34    C35      180.000    0.000   0
 LJH      CONST_3  C33    C34    C35    C36        0.000    0.000   0
 LJH      CONST_4  C34    C35    C36    C37        0.000    0.000   0
 LJH      CONST_5  C35    C36    N39    HN39    -179.903    0.000   0
 LJH      CONST_6  C35    C36    C37    C38        0.000    0.000   0
 LJH      CONST_7  C36    C37    C38    C33        0.000    0.000   0
 LJH      var_2    O40    S32    N7     C6       -23.564   20.000   1
 LJH      var_3    S32    N7     C25    C26      -95.004   20.000   1
 LJH      var_4    N7     C25    C26    C31      -90.089   20.000   2
 LJH      CONST_8  C25    C26    C27    C28      180.000    0.000   0
 LJH      CONST_9  C25    C26    C31    C30      180.000    0.000   0
 LJH      CONST_10 C26    C31    C30    C29        0.000    0.000   0
 LJH      CONST_11 C31    C30    C29    C28        0.000    0.000   0
 LJH      CONST_12 C30    C29    C28    C27        0.000    0.000   0
 LJH      CONST_13 C29    C28    C27    C26        0.000    0.000   0
 LJH      var_5    S32    N7     C6     C5       -94.955   20.000   1
 LJH      var_6    N7     C6     C5     N1       179.983   20.000   3
 LJH      var_7    C6     C5     N1     C2       179.989   20.000   3
 LJH      var_8    C5     N1     C2     C3      -179.992   20.000   3
 LJH      var_9    N1     C2     C3     N4      -179.978   20.000   3
 LJH      var_10   C2     C3     N4     C8        84.956   20.000   1
 LJH      var_11   C3     N4     S15    C16      -84.558   20.000   1
 LJH      var_12   N4     S15    C16    C17       85.043   20.000   1
 LJH      CONST_14 S15    C16    C21    C20      180.000    0.000   0
 LJH      CONST_15 C16    C21    C20    C19        0.000    0.000   0
 LJH      CONST_16 C21    C20    C19    C18        0.000    0.000   0
 LJH      CONST_17 C20    C19    N22    HN22    -179.955    0.000   0
 LJH      CONST_18 C20    C19    C18    C17        0.000    0.000   0
 LJH      CONST_19 S15    C16    C17    C18      180.000    0.000   0
 LJH      CONST_20 C16    C17    C18    C19        0.000    0.000   0
 LJH      var_13   C3     N4     C8     C9       -85.109   20.000   1
 LJH      var_14   N4     C8     C9     C14      -84.102   20.000   2
 LJH      CONST_21 C8     C9     C14    C13      180.000    0.000   0
 LJH      CONST_22 C9     C14    C13    C12        0.000    0.000   0
 LJH      CONST_23 C14    C13    C12    C11        0.000    0.000   0
 LJH      CONST_24 C13    C12    C11    C10        0.000    0.000   0
 LJH      CONST_25 C12    C11    C10    C9         0.000    0.000   0
 LJH      CONST_26 C11    C10    C9     C8       180.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 LJH      chir_01  S15    N4     C16    O24       negativ
 LJH      chir_02  S32    N7     O41    O40       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
 LJH      plan-1    N1        0.020
 LJH      plan-1    C5        0.020
 LJH      plan-1    C2        0.020
 LJH      plan-1    HN1       0.020
 LJH      plan-2    C10       0.020
 LJH      plan-2    C9        0.020
 LJH      plan-2    C11       0.020
 LJH      plan-2    H10       0.020
 LJH      plan-2    C13       0.020
 LJH      plan-2    C14       0.020
 LJH      plan-2    C12       0.020
 LJH      plan-2    H13       0.020
 LJH      plan-2    H14       0.020
 LJH      plan-2    C8        0.020
 LJH      plan-2    H11       0.020
 LJH      plan-2    H12       0.020
 LJH      plan-3    C17       0.020
 LJH      plan-3    C18       0.020
 LJH      plan-3    C16       0.020
 LJH      plan-3    H17       0.020
 LJH      plan-3    C21       0.020
 LJH      plan-3    C20       0.020
 LJH      plan-3    C19       0.020
 LJH      plan-3    H18       0.020
 LJH      plan-3    S15       0.020
 LJH      plan-3    H21       0.020
 LJH      plan-3    H20       0.020
 LJH      plan-3    N22       0.020
 LJH      plan-3    HN2A      0.020
 LJH      plan-3    HN22      0.020
 LJH      plan-4    C28       0.020
 LJH      plan-4    C27       0.020
 LJH      plan-4    C29       0.020
 LJH      plan-4    H28       0.020
 LJH      plan-4    C31       0.020
 LJH      plan-4    C30       0.020
 LJH      plan-4    C26       0.020
 LJH      plan-4    H27       0.020
 LJH      plan-4    H31       0.020
 LJH      plan-4    H30       0.020
 LJH      plan-4    H29       0.020
 LJH      plan-4    C25       0.020
 LJH      plan-5    N4        0.020
 LJH      plan-5    C8        0.020
 LJH      plan-5    C3        0.020
 LJH      plan-5    S15       0.020
 LJH      plan-6    N7        0.020
 LJH      plan-6    C6        0.020
 LJH      plan-6    C25       0.020
 LJH      plan-6    S32       0.020
 LJH      plan-7    N22       0.020
 LJH      plan-7    C19       0.020
 LJH      plan-7    HN22      0.020
 LJH      plan-7    HN2A      0.020
 LJH      plan-8    C33       0.020
 LJH      plan-8    S32       0.020
 LJH      plan-8    C38       0.020
 LJH      plan-8    C34       0.020
 LJH      plan-8    C37       0.020
 LJH      plan-8    C36       0.020
 LJH      plan-8    C35       0.020
 LJH      plan-8    H38       0.020
 LJH      plan-8    H37       0.020
 LJH      plan-8    N39       0.020
 LJH      plan-8    H35       0.020
 LJH      plan-8    H34       0.020
 LJH      plan-8    HN3A      0.020
 LJH      plan-8    HN39      0.020
 LJH      plan-9    N39       0.020
 LJH      plan-9    C36       0.020
 LJH      plan-9    HN39      0.020
 LJH      plan-9    HN3A      0.020
# ------------------------------------------------------