File: DFJ.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
DFJ      DFJ 'N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHE' non-polymer        75  46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFJ
#
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
 DFJ           O69    O    O         0.000      0.000    0.000    0.000
 DFJ           P68    P    P         0.000     -0.808    1.239   -0.050
 DFJ           O70    O    OH1       0.000     -0.940    1.732   -1.577
 DFJ           H70    H    H         0.000     -1.441    2.533   -1.784
 DFJ           O71    O    OH1       0.000     -0.089    2.383    0.823
 DFJ           H71    H    H         0.000      0.803    2.677    0.595
 DFJ           C65    C    CT        0.000     -2.468    0.909    0.627
 DFJ           F66    F    F         0.000     -2.351    0.438    1.940
 DFJ           F67    F    F         0.000     -3.109   -0.054   -0.158
 DFJ           C58    C    CR6       0.000     -3.275    2.181    0.620
 DFJ           C57    C    CR16      0.000     -4.107    2.467   -0.447
 DFJ           H57    H    H         0.000     -4.178    1.776   -1.278
 DFJ           C56    C    CR16      0.000     -4.847    3.634   -0.453
 DFJ           H56    H    H         0.000     -5.498    3.858   -1.289
 DFJ           C59    C    CR16      0.000     -3.185    3.063    1.681
 DFJ           H59    H    H         0.000     -2.536    2.838    2.519
 DFJ           C60    C    CR16      0.000     -3.923    4.232    1.672
 DFJ           H60    H    H         0.000     -3.846    4.926    2.500
 DFJ           C37    C    CR6       0.000     -4.758    4.515    0.608
 DFJ           C35    C    CH2       0.000     -5.565    5.787    0.602
 DFJ           H351   H    H         0.000     -5.715    6.117   -0.429
 DFJ           H352   H    H         0.000     -5.030    6.560    1.156
 DFJ           C32    C    CH1       0.000     -6.923    5.532    1.260
 DFJ           H32    H    H         0.000     -6.770    5.116    2.265
 DFJ           C33    C    C         0.000     -7.682    6.830    1.364
 DFJ           N40    N    NH2       0.000     -7.166    7.858    2.068
 DFJ           H402   H    H         0.000     -6.269    7.763    2.528
 DFJ           H401   H    H         0.000     -7.673    8.732    2.141
 DFJ           O34    O    O         0.000     -8.756    6.950    0.815
 DFJ           N31    N    NH1       0.000     -7.689    4.583    0.449
 DFJ           H31    H    H         0.000     -7.499    4.494   -0.539
 DFJ           C27    C    C         0.000     -8.647    3.827    1.021
 DFJ           O30    O    O         0.000     -8.875    3.933    2.207
 DFJ           C26    C    CH1       0.000     -9.435    2.850    0.187
 DFJ           H26    H    H         0.000     -8.751    2.116   -0.261
 DFJ           C7     C    CH2       0.000    -10.172    3.605   -0.921
 DFJ           H7C1   H    H         0.000     -9.456    4.194   -1.498
 DFJ           H7C2   H    H         0.000    -10.914    4.270   -0.476
 DFJ           C43    C    CR6       0.000    -10.859    2.617   -1.829
 DFJ           C50    C    CR16      0.000    -10.198    2.117   -2.935
 DFJ           H50    H    H         0.000     -9.186    2.438   -3.151
 DFJ           C49    C    CR16      0.000    -10.827    1.208   -3.764
 DFJ           H49    H    H         0.000    -10.306    0.811   -4.626
 DFJ           C48    C    CR16      0.000    -12.122    0.806   -3.494
 DFJ           H48    H    H         0.000    -12.617    0.097   -4.146
 DFJ           C47    C    CR16      0.000    -12.786    1.311   -2.390
 DFJ           H47    H    H         0.000    -13.800    0.996   -2.177
 DFJ           C46    C    CR16      0.000    -12.154    2.216   -1.559
 DFJ           H46    H    H         0.000    -12.674    2.612   -0.695
 DFJ           N25    N    NH1       0.000    -10.407    2.156    1.035
 DFJ           H25    H    H         0.000    -10.739    2.592    1.884
 DFJ           C21    C    C         0.000    -10.859    0.936    0.684
 DFJ           O24    O    O         0.000    -10.460    0.413   -0.336
 DFJ           C20    C    CH2       0.000    -11.858    0.222    1.556
 DFJ           H201   H    H         0.000    -12.764    0.826    1.640
 DFJ           H202   H    H         0.000    -11.431    0.070    2.549
 DFJ           C5     C    CR6       0.000    -12.197   -1.112    0.944
 DFJ           C6     C    CR16      0.000    -11.457   -2.232    1.274
 DFJ           H6     H    H         0.000    -10.634   -2.151    1.973
 DFJ           C1     C    CR16      0.000    -11.768   -3.457    0.711
 DFJ           H1     H    H         0.000    -11.187   -4.334    0.969
 DFJ           C4     C    CR16      0.000    -13.252   -1.218    0.056
 DFJ           H4     H    H         0.000    -13.836   -0.342   -0.196
 DFJ           C3     C    CR16      0.000    -13.560   -2.442   -0.509
 DFJ           H3     H    H         0.000    -14.382   -2.523   -1.210
 DFJ           C2     C    CR6       0.000    -12.819   -3.561   -0.180
 DFJ           C11    C    CT        0.000    -13.158   -4.895   -0.793
 DFJ           F13    F    F         0.000    -13.753   -4.697   -2.043
 DFJ           F14    F    F         0.000    -11.988   -5.647   -0.947
 DFJ           P12    P    P         0.000    -14.315   -5.788    0.296
 DFJ           O17    O    O         0.000    -14.619   -7.114   -0.289
 DFJ           O16    O    OH1       0.000    -15.677   -4.941    0.441
 DFJ           H16    H    H         0.000    -15.666   -4.080    0.881
 DFJ           O15    O    OH1       0.000    -13.646   -5.982    1.747
 DFJ           H15    H    H         0.000    -14.132   -6.440    2.447
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
 DFJ      O69    n/a    P68    START
 DFJ      P68    O69    C65    .
 DFJ      O70    P68    H70    .
 DFJ      H70    O70    .      .
 DFJ      O71    P68    H71    .
 DFJ      H71    O71    .      .
 DFJ      C65    P68    C58    .
 DFJ      F66    C65    .      .
 DFJ      F67    C65    .      .
 DFJ      C58    C65    C59    .
 DFJ      C57    C58    C56    .
 DFJ      H57    C57    .      .
 DFJ      C56    C57    H56    .
 DFJ      H56    C56    .      .
 DFJ      C59    C58    C60    .
 DFJ      H59    C59    .      .
 DFJ      C60    C59    C37    .
 DFJ      H60    C60    .      .
 DFJ      C37    C60    C35    .
 DFJ      C35    C37    C32    .
 DFJ      H351   C35    .      .
 DFJ      H352   C35    .      .
 DFJ      C32    C35    N31    .
 DFJ      H32    C32    .      .
 DFJ      C33    C32    O34    .
 DFJ      N40    C33    H401   .
 DFJ      H402   N40    .      .
 DFJ      H401   N40    .      .
 DFJ      O34    C33    .      .
 DFJ      N31    C32    C27    .
 DFJ      H31    N31    .      .
 DFJ      C27    N31    C26    .
 DFJ      O30    C27    .      .
 DFJ      C26    C27    N25    .
 DFJ      H26    C26    .      .
 DFJ      C7     C26    C43    .
 DFJ      H7C1   C7     .      .
 DFJ      H7C2   C7     .      .
 DFJ      C43    C7     C50    .
 DFJ      C50    C43    C49    .
 DFJ      H50    C50    .      .
 DFJ      C49    C50    C48    .
 DFJ      H49    C49    .      .
 DFJ      C48    C49    C47    .
 DFJ      H48    C48    .      .
 DFJ      C47    C48    C46    .
 DFJ      H47    C47    .      .
 DFJ      C46    C47    H46    .
 DFJ      H46    C46    .      .
 DFJ      N25    C26    C21    .
 DFJ      H25    N25    .      .
 DFJ      C21    N25    C20    .
 DFJ      O24    C21    .      .
 DFJ      C20    C21    C5     .
 DFJ      H201   C20    .      .
 DFJ      H202   C20    .      .
 DFJ      C5     C20    C4     .
 DFJ      C6     C5     C1     .
 DFJ      H6     C6     .      .
 DFJ      C1     C6     H1     .
 DFJ      H1     C1     .      .
 DFJ      C4     C5     C3     .
 DFJ      H4     C4     .      .
 DFJ      C3     C4     C2     .
 DFJ      H3     C3     .      .
 DFJ      C2     C3     C11    .
 DFJ      C11    C2     P12    .
 DFJ      F13    C11    .      .
 DFJ      F14    C11    .      .
 DFJ      P12    C11    O15    .
 DFJ      O17    P12    .      .
 DFJ      O16    P12    H16    .
 DFJ      H16    O16    .      .
 DFJ      O15    P12    H15    .
 DFJ      H15    O15    .      END
 DFJ      C1     C2     .    ADD
 DFJ      C37    C56    .    ADD
 DFJ      C43    C46    .    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
 DFJ      C1     C2        double      1.390    0.020
 DFJ      C1     C6        single      1.390    0.020
 DFJ      H1     C1        single      1.083    0.020
 DFJ      C2     C3        single      1.390    0.020
 DFJ      C11    C2        single      1.500    0.020
 DFJ      C3     C4        double      1.390    0.020
 DFJ      H3     C3        single      1.083    0.020
 DFJ      C4     C5        single      1.390    0.020
 DFJ      H4     C4        single      1.083    0.020
 DFJ      C6     C5        double      1.390    0.020
 DFJ      C5     C20       single      1.511    0.020
 DFJ      H6     C6        single      1.083    0.020
 DFJ      P12    C11       single      1.812    0.020
 DFJ      F13    C11       single      1.320    0.020
 DFJ      F14    C11       single      1.320    0.020
 DFJ      O15    P12       single      1.610    0.020
 DFJ      O16    P12       single      1.610    0.020
 DFJ      O17    P12       double      1.480    0.020
 DFJ      H15    O15       single      0.967    0.020
 DFJ      H16    O16       single      0.967    0.020
 DFJ      C20    C21       single      1.510    0.020
 DFJ      H201   C20       single      1.092    0.020
 DFJ      H202   C20       single      1.092    0.020
 DFJ      O24    C21       double      1.220    0.020
 DFJ      C21    N25       single      1.330    0.020
 DFJ      N25    C26       single      1.450    0.020
 DFJ      H25    N25       single      1.010    0.020
 DFJ      C26    C27       single      1.500    0.020
 DFJ      C7     C26       single      1.524    0.020
 DFJ      H26    C26       single      1.099    0.020
 DFJ      O30    C27       double      1.220    0.020
 DFJ      C27    N31       single      1.330    0.020
 DFJ      N31    C32       single      1.450    0.020
 DFJ      H31    N31       single      1.010    0.020
 DFJ      C33    C32       single      1.500    0.020
 DFJ      C32    C35       single      1.524    0.020
 DFJ      H32    C32       single      1.099    0.020
 DFJ      O34    C33       double      1.220    0.020
 DFJ      N40    C33       single      1.332    0.020
 DFJ      C35    C37       single      1.511    0.020
 DFJ      H351   C35       single      1.092    0.020
 DFJ      H352   C35       single      1.092    0.020
 DFJ      C37    C56       double      1.390    0.020
 DFJ      C37    C60       single      1.390    0.020
 DFJ      H401   N40       single      1.010    0.020
 DFJ      H402   N40       single      1.010    0.020
 DFJ      C43    C46       double      1.390    0.020
 DFJ      C50    C43       single      1.390    0.020
 DFJ      C43    C7        single      1.511    0.020
 DFJ      C46    C47       single      1.390    0.020
 DFJ      H46    C46       single      1.083    0.020
 DFJ      C47    C48       double      1.390    0.020
 DFJ      H47    C47       single      1.083    0.020
 DFJ      C48    C49       single      1.390    0.020
 DFJ      H48    C48       single      1.083    0.020
 DFJ      C49    C50       double      1.390    0.020
 DFJ      H49    C49       single      1.083    0.020
 DFJ      H50    C50       single      1.083    0.020
 DFJ      C56    C57       single      1.390    0.020
 DFJ      H56    C56       single      1.083    0.020
 DFJ      C57    C58       double      1.390    0.020
 DFJ      H57    C57       single      1.083    0.020
 DFJ      C59    C58       single      1.390    0.020
 DFJ      C58    C65       single      1.500    0.020
 DFJ      C60    C59       double      1.390    0.020
 DFJ      H59    C59       single      1.083    0.020
 DFJ      H60    C60       single      1.083    0.020
 DFJ      F66    C65       single      1.320    0.020
 DFJ      F67    C65       single      1.320    0.020
 DFJ      C65    P68       single      1.812    0.020
 DFJ      P68    O69       double      1.480    0.020
 DFJ      O70    P68       single      1.610    0.020
 DFJ      O71    P68       single      1.610    0.020
 DFJ      H70    O70       single      0.967    0.020
 DFJ      H71    O71       single      0.967    0.020
 DFJ      H7C1   C7        single      1.092    0.020
 DFJ      H7C2   C7        single      1.092    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 DFJ      O69    P68    O70     109.500    3.000
 DFJ      O69    P68    O71     109.500    3.000
 DFJ      O69    P68    C65     109.500    3.000
 DFJ      O70    P68    O71     109.500    3.000
 DFJ      O70    P68    C65     109.500    3.000
 DFJ      O71    P68    C65     109.500    3.000
 DFJ      P68    O70    H70     120.000    3.000
 DFJ      P68    O71    H71     120.000    3.000
 DFJ      P68    C65    F66     109.500    3.000
 DFJ      P68    C65    F67     109.500    3.000
 DFJ      P68    C65    C58     109.500    3.000
 DFJ      F66    C65    F67     109.470    3.000
 DFJ      F66    C65    C58     109.470    3.000
 DFJ      F67    C65    C58     109.470    3.000
 DFJ      C65    C58    C57     120.000    3.000
 DFJ      C65    C58    C59     120.000    3.000
 DFJ      C57    C58    C59     120.000    3.000
 DFJ      C58    C57    H57     120.000    3.000
 DFJ      C58    C57    C56     120.000    3.000
 DFJ      H57    C57    C56     120.000    3.000
 DFJ      C57    C56    H56     120.000    3.000
 DFJ      C57    C56    C37     120.000    3.000
 DFJ      H56    C56    C37     120.000    3.000
 DFJ      C58    C59    H59     120.000    3.000
 DFJ      C58    C59    C60     120.000    3.000
 DFJ      H59    C59    C60     120.000    3.000
 DFJ      C59    C60    H60     120.000    3.000
 DFJ      C59    C60    C37     120.000    3.000
 DFJ      H60    C60    C37     120.000    3.000
 DFJ      C60    C37    C35     120.000    3.000
 DFJ      C60    C37    C56     120.000    3.000
 DFJ      C35    C37    C56     120.000    3.000
 DFJ      C37    C35    H351    109.470    3.000
 DFJ      C37    C35    H352    109.470    3.000
 DFJ      C37    C35    C32     109.470    3.000
 DFJ      H351   C35    H352    107.900    3.000
 DFJ      H351   C35    C32     109.470    3.000
 DFJ      H352   C35    C32     109.470    3.000
 DFJ      C35    C32    H32     108.340    3.000
 DFJ      C35    C32    C33     109.470    3.000
 DFJ      C35    C32    N31     110.000    3.000
 DFJ      H32    C32    C33     108.810    3.000
 DFJ      H32    C32    N31     108.550    3.000
 DFJ      C33    C32    N31     111.600    3.000
 DFJ      C32    C33    N40     120.000    3.000
 DFJ      C32    C33    O34     120.500    3.000
 DFJ      N40    C33    O34     123.000    3.000
 DFJ      C33    N40    H402    120.000    3.000
 DFJ      C33    N40    H401    120.000    3.000
 DFJ      H402   N40    H401    120.000    3.000
 DFJ      C32    N31    H31     118.500    3.000
 DFJ      C32    N31    C27     121.500    3.000
 DFJ      H31    N31    C27     120.000    3.000
 DFJ      N31    C27    O30     123.000    3.000
 DFJ      N31    C27    C26     116.500    3.000
 DFJ      O30    C27    C26     120.500    3.000
 DFJ      C27    C26    H26     108.810    3.000
 DFJ      C27    C26    C7      109.470    3.000
 DFJ      C27    C26    N25     111.600    3.000
 DFJ      H26    C26    C7      108.340    3.000
 DFJ      H26    C26    N25     108.550    3.000
 DFJ      C7     C26    N25     110.000    3.000
 DFJ      C26    C7     H7C1    109.470    3.000
 DFJ      C26    C7     H7C2    109.470    3.000
 DFJ      C26    C7     C43     109.470    3.000
 DFJ      H7C1   C7     H7C2    107.900    3.000
 DFJ      H7C1   C7     C43     109.470    3.000
 DFJ      H7C2   C7     C43     109.470    3.000
 DFJ      C7     C43    C50     120.000    3.000
 DFJ      C7     C43    C46     120.000    3.000
 DFJ      C50    C43    C46     120.000    3.000
 DFJ      C43    C50    H50     120.000    3.000
 DFJ      C43    C50    C49     120.000    3.000
 DFJ      H50    C50    C49     120.000    3.000
 DFJ      C50    C49    H49     120.000    3.000
 DFJ      C50    C49    C48     120.000    3.000
 DFJ      H49    C49    C48     120.000    3.000
 DFJ      C49    C48    H48     120.000    3.000
 DFJ      C49    C48    C47     120.000    3.000
 DFJ      H48    C48    C47     120.000    3.000
 DFJ      C48    C47    H47     120.000    3.000
 DFJ      C48    C47    C46     120.000    3.000
 DFJ      H47    C47    C46     120.000    3.000
 DFJ      C47    C46    H46     120.000    3.000
 DFJ      C47    C46    C43     120.000    3.000
 DFJ      H46    C46    C43     120.000    3.000
 DFJ      C26    N25    H25     118.500    3.000
 DFJ      C26    N25    C21     121.500    3.000
 DFJ      H25    N25    C21     120.000    3.000
 DFJ      N25    C21    O24     123.000    3.000
 DFJ      N25    C21    C20     116.500    3.000
 DFJ      O24    C21    C20     120.500    3.000
 DFJ      C21    C20    H201    109.470    3.000
 DFJ      C21    C20    H202    109.470    3.000
 DFJ      C21    C20    C5      109.470    3.000
 DFJ      H201   C20    H202    107.900    3.000
 DFJ      H201   C20    C5      109.470    3.000
 DFJ      H202   C20    C5      109.470    3.000
 DFJ      C20    C5     C6      120.000    3.000
 DFJ      C20    C5     C4      120.000    3.000
 DFJ      C6     C5     C4      120.000    3.000
 DFJ      C5     C6     H6      120.000    3.000
 DFJ      C5     C6     C1      120.000    3.000
 DFJ      H6     C6     C1      120.000    3.000
 DFJ      C6     C1     H1      120.000    3.000
 DFJ      C6     C1     C2      120.000    3.000
 DFJ      H1     C1     C2      120.000    3.000
 DFJ      C5     C4     H4      120.000    3.000
 DFJ      C5     C4     C3      120.000    3.000
 DFJ      H4     C4     C3      120.000    3.000
 DFJ      C4     C3     H3      120.000    3.000
 DFJ      C4     C3     C2      120.000    3.000
 DFJ      H3     C3     C2      120.000    3.000
 DFJ      C3     C2     C11     120.000    3.000
 DFJ      C3     C2     C1      120.000    3.000
 DFJ      C11    C2     C1      120.000    3.000
 DFJ      C2     C11    F13     109.470    3.000
 DFJ      C2     C11    F14     109.470    3.000
 DFJ      C2     C11    P12     109.500    3.000
 DFJ      F13    C11    F14     109.470    3.000
 DFJ      F13    C11    P12     109.500    3.000
 DFJ      F14    C11    P12     109.500    3.000
 DFJ      C11    P12    O17     109.500    3.000
 DFJ      C11    P12    O16     109.500    3.000
 DFJ      C11    P12    O15     109.500    3.000
 DFJ      O17    P12    O16     109.500    3.000
 DFJ      O17    P12    O15     109.500    3.000
 DFJ      O16    P12    O15     109.500    3.000
 DFJ      P12    O16    H16     120.000    3.000
 DFJ      P12    O15    H15     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
 DFJ      var_1    O69    P68    O70    H70      179.982   20.000   1
 DFJ      var_2    O69    P68    O71    H71       60.006   20.000   1
 DFJ      var_3    O69    P68    C65    C58      178.086   20.000   1
 DFJ      var_4    P68    C65    C58    C59      -86.064   20.000   1
 DFJ      CONST_1  C65    C58    C57    C56      180.000    0.000   0
 DFJ      CONST_2  C58    C57    C56    C37        0.000    0.000   0
 DFJ      CONST_3  C65    C58    C59    C60      180.000    0.000   0
 DFJ      CONST_4  C58    C59    C60    C37        0.000    0.000   0
 DFJ      CONST_5  C59    C60    C37    C35      180.000    0.000   0
 DFJ      CONST_6  C60    C37    C56    C57        0.000    0.000   0
 DFJ      var_5    C60    C37    C35    C32      -90.288   20.000   2
 DFJ      var_6    C37    C35    C32    N31      -64.977   20.000   3
 DFJ      var_7    C35    C32    C33    O34      119.994   20.000   3
 DFJ      CONST_7  C32    C33    N40    H401     180.000    0.000   0
 DFJ      var_8    C35    C32    N31    C27      154.982   20.000   3
 DFJ      CONST_8  C32    N31    C27    C26      180.000    0.000   0
 DFJ      var_9    N31    C27    C26    N25     -179.992   20.000   3
 DFJ      var_10   C27    C26    C7     C43      174.958   20.000   3
 DFJ      var_11   C26    C7     C43    C50      -90.300   20.000   2
 DFJ      CONST_9  C7     C43    C46    C47      180.000    0.000   0
 DFJ      CONST_10 C7     C43    C50    C49      180.000    0.000   0
 DFJ      CONST_11 C43    C50    C49    C48        0.000    0.000   0
 DFJ      CONST_12 C50    C49    C48    C47        0.000    0.000   0
 DFJ      CONST_13 C49    C48    C47    C46        0.000    0.000   0
 DFJ      CONST_14 C48    C47    C46    C43        0.000    0.000   0
 DFJ      var_12   C27    C26    N25    C21     -154.986   20.000   3
 DFJ      CONST_15 C26    N25    C21    C20      180.000    0.000   0
 DFJ      var_13   N25    C21    C20    C5       179.986   20.000   3
 DFJ      var_14   C21    C20    C5     C4       -90.269   20.000   2
 DFJ      CONST_16 C20    C5     C6     C1       180.000    0.000   0
 DFJ      CONST_17 C5     C6     C1     C2         0.000    0.000   0
 DFJ      CONST_18 C6     C1     C2     C3         0.000    0.000   0
 DFJ      CONST_19 C20    C5     C4     C3       180.000    0.000   0
 DFJ      CONST_20 C5     C4     C3     C2         0.000    0.000   0
 DFJ      CONST_21 C4     C3     C2     C11      180.000    0.000   0
 DFJ      var_15   C3     C2     C11    P12      -92.262   20.000   1
 DFJ      var_16   C2     C11    P12    O15      -58.453   20.000   1
 DFJ      var_17   C11    P12    O16    H16      -65.581   20.000   1
 DFJ      var_18   C11    P12    O15    H15     -179.981   20.000   1
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
 DFJ      chir_01  C11    C2     P12    F13       negativ
 DFJ      chir_02  C26    N25    C27    C7        positiv
 DFJ      chir_03  C32    N31    C33    C35       positiv
 DFJ      chir_04  C65    C58    F66    F67       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
 DFJ      plan-1    C1        0.020
 DFJ      plan-1    C2        0.020
 DFJ      plan-1    C6        0.020
 DFJ      plan-1    H1        0.020
 DFJ      plan-1    C3        0.020
 DFJ      plan-1    C4        0.020
 DFJ      plan-1    C5        0.020
 DFJ      plan-1    C11       0.020
 DFJ      plan-1    H3        0.020
 DFJ      plan-1    H4        0.020
 DFJ      plan-1    C20       0.020
 DFJ      plan-1    H6        0.020
 DFJ      plan-2    C21       0.020
 DFJ      plan-2    C20       0.020
 DFJ      plan-2    O24       0.020
 DFJ      plan-2    N25       0.020
 DFJ      plan-2    H25       0.020
 DFJ      plan-3    N25       0.020
 DFJ      plan-3    C21       0.020
 DFJ      plan-3    C26       0.020
 DFJ      plan-3    H25       0.020
 DFJ      plan-4    C27       0.020
 DFJ      plan-4    C26       0.020
 DFJ      plan-4    O30       0.020
 DFJ      plan-4    N31       0.020
 DFJ      plan-4    H31       0.020
 DFJ      plan-5    N31       0.020
 DFJ      plan-5    C27       0.020
 DFJ      plan-5    C32       0.020
 DFJ      plan-5    H31       0.020
 DFJ      plan-6    C33       0.020
 DFJ      plan-6    C32       0.020
 DFJ      plan-6    O34       0.020
 DFJ      plan-6    N40       0.020
 DFJ      plan-6    H402      0.020
 DFJ      plan-6    H401      0.020
 DFJ      plan-7    C37       0.020
 DFJ      plan-7    C35       0.020
 DFJ      plan-7    C56       0.020
 DFJ      plan-7    C60       0.020
 DFJ      plan-7    C57       0.020
 DFJ      plan-7    C58       0.020
 DFJ      plan-7    C59       0.020
 DFJ      plan-7    H56       0.020
 DFJ      plan-7    H57       0.020
 DFJ      plan-7    C65       0.020
 DFJ      plan-7    H59       0.020
 DFJ      plan-7    H60       0.020
 DFJ      plan-8    N40       0.020
 DFJ      plan-8    C33       0.020
 DFJ      plan-8    H401      0.020
 DFJ      plan-8    H402      0.020
 DFJ      plan-9    C43       0.020
 DFJ      plan-9    C46       0.020
 DFJ      plan-9    C50       0.020
 DFJ      plan-9    C7        0.020
 DFJ      plan-9    C47       0.020
 DFJ      plan-9    C48       0.020
 DFJ      plan-9    C49       0.020
 DFJ      plan-9    H46       0.020
 DFJ      plan-9    H47       0.020
 DFJ      plan-9    H48       0.020
 DFJ      plan-9    H49       0.020
 DFJ      plan-9    H50       0.020
# ------------------------------------------------------