#
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
PD1      PD1 '1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHE' non-polymer        79  38 .
#
data_comp_PD1
#
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
 PD1           O3     O    O         0.000      0.000    0.000    0.000
 PD1           C24    C    C         0.000      1.090    0.393    0.347
 PD1           N7     N    NH1       0.000      1.741   -0.850    0.712
 PD1           HN7    H    H         0.000      1.231   -1.716    0.807
 PD1           C25    C    CT        0.000      3.136   -0.770    0.925
 PD1           C28    C    CH3       0.000      3.296   -0.089    2.249
 PD1           H283   H    H         0.000      2.930    0.900    2.176
 PD1           H282   H    H         0.000      2.747   -0.620    2.980
 PD1           H281   H    H         0.000      4.320   -0.074    2.511
 PD1           C27    C    CH3       0.000      3.656   -0.197   -0.391
 PD1           H273   H    H         0.000      3.480   -0.889   -1.173
 PD1           H272   H    H         0.000      3.153    0.711   -0.604
 PD1           H271   H    H         0.000      4.696   -0.013   -0.311
 PD1           C26    C    CH3       0.000      3.876   -2.041    1.267
 PD1           H263   H    H         0.000      3.542   -2.398    2.205
 PD1           H262   H    H         0.000      3.686   -2.767    0.522
 PD1           H261   H    H         0.000      4.914   -1.841    1.311
 PD1           N6     N    NH1       0.000      1.144    1.828    0.168
 PD1           HN6    H    H         0.000      0.391    2.400   -0.187
 PD1           C15    C    CR6       0.000      2.257    2.247    0.519
 PD1           C14    C    CR6       0.000      2.635    2.406    1.932
 PD1           C16    C    CR6       0.000      1.640    2.272    3.012
 PD1           C17    C    CR16      0.000      0.341    1.757    2.986
 PD1           H17    H    H         0.000     -0.085    1.506    2.023
 PD1           C18    C    CR6       0.000     -0.449    1.543    4.132
 PD1           O1     O    O2        0.000     -1.711    1.126    3.890
 PD1           C22    C    CH3       0.000     -2.732    0.870    4.846
 PD1           H223   H    H         0.000     -2.448    0.052    5.455
 PD1           H222   H    H         0.000     -2.873    1.728    5.449
 PD1           H221   H    H         0.000     -3.635    0.639    4.343
 PD1           C19    C    CR16      0.000      0.007    1.725    5.397
 PD1           H19    H    H         0.000     -0.590    1.571    6.288
 PD1           C20    C    CR6       0.000      1.323    2.130    5.406
 PD1           O2     O    O2        0.000      1.864    2.344    6.619
 PD1           C23    C    CH3       0.000      3.210    2.556    7.010
 PD1           H233   H    H         0.000      3.774    1.683    6.813
 PD1           H232   H    H         0.000      3.611    3.368    6.462
 PD1           H231   H    H         0.000      3.245    2.775    8.045
 PD1           C21    C    CR16      0.000      2.091    2.350    4.296
 PD1           H_21   H    H         0.000      3.132    2.604    4.449
 PD1           C13    C    CR16      0.000      4.006    2.528    2.251
 PD1           H_13   H    H         0.000      4.317    2.628    3.284
 PD1           N5     N    NRD6      0.000      3.196    2.175   -0.428
 PD1           C12    C    CR66      0.000      4.525    2.316   -0.159
 PD1           N4     N    NRD6      0.000      5.378    2.300   -1.178
 PD1           C11    C    CR66      0.000      4.949    2.519    1.238
 PD1           C10    C    CR16      0.000      6.307    2.655    1.443
 PD1           H10    H    H         0.000      6.717    2.781    2.438
 PD1           N3     N    NRD6      0.000      7.103    2.625    0.352
 PD1           C9     C    CR6       0.000      6.670    2.425   -0.926
 PD1           N2     N    NH1       0.000      7.624    2.414   -1.908
 PD1           HN2    H    H         0.000      8.562    2.730   -1.707
 PD1           C8     C    CH2       0.000      7.283    1.949   -3.235
 PD1           H81    H    H         0.000      6.368    2.453   -3.550
 PD1           H82    H    H         0.000      7.106    0.873   -3.186
 PD1           C7     C    CH2       0.000      8.395    2.238   -4.237
 PD1           H71    H    H         0.000      9.327    1.757   -3.934
 PD1           H72    H    H         0.000      8.558    3.313   -4.339
 PD1           C6     C    CH2       0.000      7.937    1.667   -5.561
 PD1           H61    H    H         0.000      6.988    2.134   -5.830
 PD1           H62    H    H         0.000      7.792    0.591   -5.443
 PD1           C5     C    CH2       0.000      8.956    1.924   -6.652
 PD1           H51    H    H         0.000      9.936    1.536   -6.370
 PD1           H52    H    H         0.000      9.036    2.992   -6.867
 PD1           N1     N    N         0.000      8.477    1.224   -7.835
 PD1           C4     C    CH2       0.000      7.384    0.324   -7.863
 PD1           H41    H    H         0.000      6.589    0.840   -7.321
 PD1           H42    H    H         0.000      7.721   -0.536   -7.280
 PD1           C3     C    CH3       0.000      6.858   -0.149   -9.210
 PD1           H33    H    H         0.000      6.452    0.673   -9.741
 PD1           H32    H    H         0.000      7.650   -0.573   -9.771
 PD1           H31    H    H         0.000      6.104   -0.878   -9.060
 PD1           C2     C    CH2       0.000      9.136    1.429   -9.066
 PD1           H21    H    H         0.000     10.195    1.328   -8.821
 PD1           H22    H    H         0.000      8.919    2.470   -9.314
 PD1           C1     C    CH3       0.000      8.801    0.540  -10.259
 PD1           H13    H    H         0.000      9.091   -0.458  -10.052
 PD1           H12    H    H         0.000      7.758    0.571  -10.445
 PD1           H11    H    H         0.000      9.320    0.885  -11.117
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
 PD1      O3     n/a    C24    START
 PD1      C24    O3     N6     .
 PD1      N7     C24    C25    .
 PD1      HN7    N7     .      .
 PD1      C25    N7     C26    .
 PD1      C28    C25    H281   .
 PD1      H283   C28    .      .
 PD1      H282   C28    .      .
 PD1      H281   C28    .      .
 PD1      C27    C25    H271   .
 PD1      H273   C27    .      .
 PD1      H272   C27    .      .
 PD1      H271   C27    .      .
 PD1      C26    C25    H261   .
 PD1      H263   C26    .      .
 PD1      H262   C26    .      .
 PD1      H261   C26    .      .
 PD1      N6     C24    C15    .
 PD1      HN6    N6     .      .
 PD1      C15    N6     N5     .
 PD1      C14    C15    C13    .
 PD1      C16    C14    C17    .
 PD1      C17    C16    C18    .
 PD1      H17    C17    .      .
 PD1      C18    C17    C19    .
 PD1      O1     C18    C22    .
 PD1      C22    O1     H221   .
 PD1      H223   C22    .      .
 PD1      H222   C22    .      .
 PD1      H221   C22    .      .
 PD1      C19    C18    C20    .
 PD1      H19    C19    .      .
 PD1      C20    C19    C21    .
 PD1      O2     C20    C23    .
 PD1      C23    O2     H231   .
 PD1      H233   C23    .      .
 PD1      H232   C23    .      .
 PD1      H231   C23    .      .
 PD1      C21    C20    H_21   .
 PD1      H_21   C21    .      .
 PD1      C13    C14    H_13   .
 PD1      H_13   C13    .      .
 PD1      N5     C15    C12    .
 PD1      C12    N5     C11    .
 PD1      N4     C12    .      .
 PD1      C11    C12    C10    .
 PD1      C10    C11    N3     .
 PD1      H10    C10    .      .
 PD1      N3     C10    C9     .
 PD1      C9     N3     N2     .
 PD1      N2     C9     C8     .
 PD1      HN2    N2     .      .
 PD1      C8     N2     C7     .
 PD1      H81    C8     .      .
 PD1      H82    C8     .      .
 PD1      C7     C8     C6     .
 PD1      H71    C7     .      .
 PD1      H72    C7     .      .
 PD1      C6     C7     C5     .
 PD1      H61    C6     .      .
 PD1      H62    C6     .      .
 PD1      C5     C6     N1     .
 PD1      H51    C5     .      .
 PD1      H52    C5     .      .
 PD1      N1     C5     C2     .
 PD1      C4     N1     C3     .
 PD1      H41    C4     .      .
 PD1      H42    C4     .      .
 PD1      C3     C4     H31    .
 PD1      H33    C3     .      .
 PD1      H32    C3     .      .
 PD1      H31    C3     .      .
 PD1      C2     N1     C1     .
 PD1      H21    C2     .      .
 PD1      H22    C2     .      .
 PD1      C1     C2     H11    .
 PD1      H13    C1     .      .
 PD1      H12    C1     .      .
 PD1      H11    C1     .      END
 PD1      C9     N4     .    ADD
 PD1      C11    C13    .    ADD
 PD1      C16    C21    .    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
 PD1      C1     C2        single      1.513    0.020
 PD1      H11    C1        single      1.059    0.020
 PD1      H12    C1        single      1.059    0.020
 PD1      H13    C1        single      1.059    0.020
 PD1      C2     N1        single      1.455    0.020
 PD1      H21    C2        single      1.092    0.020
 PD1      H22    C2        single      1.092    0.020
 PD1      C3     C4        single      1.513    0.020
 PD1      H31    C3        single      1.059    0.020
 PD1      H32    C3        single      1.059    0.020
 PD1      H33    C3        single      1.059    0.020
 PD1      C4     N1        single      1.455    0.020
 PD1      H41    C4        single      1.092    0.020
 PD1      H42    C4        single      1.092    0.020
 PD1      C5     C6        single      1.524    0.020
 PD1      N1     C5        single      1.455    0.020
 PD1      H51    C5        single      1.092    0.020
 PD1      H52    C5        single      1.092    0.020
 PD1      C6     C7        single      1.524    0.020
 PD1      H61    C6        single      1.092    0.020
 PD1      H62    C6        single      1.092    0.020
 PD1      C7     C8        single      1.524    0.020
 PD1      H71    C7        single      1.092    0.020
 PD1      H72    C7        single      1.092    0.020
 PD1      C8     N2        single      1.450    0.020
 PD1      H81    C8        single      1.092    0.020
 PD1      H82    C8        single      1.092    0.020
 PD1      N2     C9        single      1.350    0.020
 PD1      C9     N3        double      1.350    0.020
 PD1      C9     N4        single      1.350    0.020
 PD1      C10    C11       double      1.390    0.020
 PD1      N3     C10       single      1.337    0.020
 PD1      H10    C10       single      1.083    0.020
 PD1      C11    C12       single      1.490    0.020
 PD1      C11    C13       single      1.390    0.020
 PD1      N4     C12       double      1.350    0.020
 PD1      C12    N5        single      1.350    0.020
 PD1      C13    C14       double      1.390    0.020
 PD1      H_13   C13       single      1.083    0.020
 PD1      C14    C15       single      1.487    0.020
 PD1      C16    C14       single      1.487    0.020
 PD1      N5     C15       double      1.350    0.020
 PD1      C15    N6        single      1.350    0.020
 PD1      C17    C16       double      1.390    0.020
 PD1      C16    C21       single      1.390    0.020
 PD1      C18    C17       single      1.390    0.020
 PD1      H17    C17       single      1.083    0.020
 PD1      C19    C18       double      1.390    0.020
 PD1      O1     C18       single      1.370    0.020
 PD1      C20    C19       single      1.390    0.020
 PD1      H19    C19       single      1.083    0.020
 PD1      C21    C20       double      1.390    0.020
 PD1      O2     C20       single      1.370    0.020
 PD1      H_21   C21       single      1.083    0.020
 PD1      C22    O1        single      1.426    0.020
 PD1      H221   C22       single      1.059    0.020
 PD1      H222   C22       single      1.059    0.020
 PD1      H223   C22       single      1.059    0.020
 PD1      C23    O2        single      1.426    0.020
 PD1      H231   C23       single      1.059    0.020
 PD1      H232   C23       single      1.059    0.020
 PD1      H233   C23       single      1.059    0.020
 PD1      N6     C24       single      1.330    0.020
 PD1      N7     C24       single      1.330    0.020
 PD1      C24    O3        double      1.220    0.020
 PD1      C26    C25       single      1.524    0.020
 PD1      C27    C25       single      1.524    0.020
 PD1      C28    C25       single      1.524    0.020
 PD1      C25    N7        single      1.450    0.020
 PD1      H261   C26       single      1.059    0.020
 PD1      H262   C26       single      1.059    0.020
 PD1      H263   C26       single      1.059    0.020
 PD1      H271   C27       single      1.059    0.020
 PD1      H272   C27       single      1.059    0.020
 PD1      H273   C27       single      1.059    0.020
 PD1      H281   C28       single      1.059    0.020
 PD1      H282   C28       single      1.059    0.020
 PD1      H283   C28       single      1.059    0.020
 PD1      HN2    N2        single      1.010    0.020
 PD1      HN6    N6        single      1.010    0.020
 PD1      HN7    N7        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
 PD1      O3     C24    N7      123.000    3.000
 PD1      O3     C24    N6      123.000    3.000
 PD1      N7     C24    N6      120.000    3.000
 PD1      C24    N7     HN7     120.000    3.000
 PD1      C24    N7     C25     121.500    3.000
 PD1      HN7    N7     C25     118.500    3.000
 PD1      N7     C25    C28     110.000    3.000
 PD1      N7     C25    C27     110.000    3.000
 PD1      N7     C25    C26     110.000    3.000
 PD1      C28    C25    C27     111.000    3.000
 PD1      C28    C25    C26     111.000    3.000
 PD1      C27    C25    C26     111.000    3.000
 PD1      C25    C28    H283    109.470    3.000
 PD1      C25    C28    H282    109.470    3.000
 PD1      C25    C28    H281    109.470    3.000
 PD1      H283   C28    H282    109.470    3.000
 PD1      H283   C28    H281    109.470    3.000
 PD1      H282   C28    H281    109.470    3.000
 PD1      C25    C27    H273    109.470    3.000
 PD1      C25    C27    H272    109.470    3.000
 PD1      C25    C27    H271    109.470    3.000
 PD1      H273   C27    H272    109.470    3.000
 PD1      H273   C27    H271    109.470    3.000
 PD1      H272   C27    H271    109.470    3.000
 PD1      C25    C26    H263    109.470    3.000
 PD1      C25    C26    H262    109.470    3.000
 PD1      C25    C26    H261    109.470    3.000
 PD1      H263   C26    H262    109.470    3.000
 PD1      H263   C26    H261    109.470    3.000
 PD1      H262   C26    H261    109.470    3.000
 PD1      C24    N6     HN6     120.000    3.000
 PD1      C24    N6     C15     120.000    3.000
 PD1      HN6    N6     C15     120.000    3.000
 PD1      N6     C15    C14     120.000    3.000
 PD1      N6     C15    N5      120.000    3.000
 PD1      C14    C15    N5      120.000    3.000
 PD1      C15    C14    C16     120.000    3.000
 PD1      C15    C14    C13     120.000    3.000
 PD1      C16    C14    C13     120.000    3.000
 PD1      C14    C16    C17     120.000    3.000
 PD1      C14    C16    C21     120.000    3.000
 PD1      C17    C16    C21     120.000    3.000
 PD1      C16    C17    H17     120.000    3.000
 PD1      C16    C17    C18     120.000    3.000
 PD1      H17    C17    C18     120.000    3.000
 PD1      C17    C18    O1      120.000    3.000
 PD1      C17    C18    C19     120.000    3.000
 PD1      O1     C18    C19     120.000    3.000
 PD1      C18    O1     C22     120.000    3.000
 PD1      O1     C22    H223    109.470    3.000
 PD1      O1     C22    H222    109.470    3.000
 PD1      O1     C22    H221    109.470    3.000
 PD1      H223   C22    H222    109.470    3.000
 PD1      H223   C22    H221    109.470    3.000
 PD1      H222   C22    H221    109.470    3.000
 PD1      C18    C19    H19     120.000    3.000
 PD1      C18    C19    C20     120.000    3.000
 PD1      H19    C19    C20     120.000    3.000
 PD1      C19    C20    O2      120.000    3.000
 PD1      C19    C20    C21     120.000    3.000
 PD1      O2     C20    C21     120.000    3.000
 PD1      C20    O2     C23     120.000    3.000
 PD1      O2     C23    H233    109.470    3.000
 PD1      O2     C23    H232    109.470    3.000
 PD1      O2     C23    H231    109.470    3.000
 PD1      H233   C23    H232    109.470    3.000
 PD1      H233   C23    H231    109.470    3.000
 PD1      H232   C23    H231    109.470    3.000
 PD1      C20    C21    H_21    120.000    3.000
 PD1      C20    C21    C16     120.000    3.000
 PD1      H_21   C21    C16     120.000    3.000
 PD1      C14    C13    H_13    120.000    3.000
 PD1      C14    C13    C11     120.000    3.000
 PD1      H_13   C13    C11     120.000    3.000
 PD1      C15    N5     C12     120.000    3.000
 PD1      N5     C12    N4      120.000    3.000
 PD1      N5     C12    C11     120.000    3.000
 PD1      N4     C12    C11     120.000    3.000
 PD1      C12    N4     C9      120.000    3.000
 PD1      C12    C11    C10     120.000    3.000
 PD1      C12    C11    C13     120.000    3.000
 PD1      C10    C11    C13     120.000    3.000
 PD1      C11    C10    H10     120.000    3.000
 PD1      C11    C10    N3      120.000    3.000
 PD1      H10    C10    N3      120.000    3.000
 PD1      C10    N3     C9      120.000    3.000
 PD1      N3     C9     N2      120.000    3.000
 PD1      N3     C9     N4      120.000    3.000
 PD1      N2     C9     N4      120.000    3.000
 PD1      C9     N2     HN2     120.000    3.000
 PD1      C9     N2     C8      120.000    3.000
 PD1      HN2    N2     C8      118.500    3.000
 PD1      N2     C8     H81     109.470    3.000
 PD1      N2     C8     H82     109.470    3.000
 PD1      N2     C8     C7      112.000    3.000
 PD1      H81    C8     H82     107.900    3.000
 PD1      H81    C8     C7      109.470    3.000
 PD1      H82    C8     C7      109.470    3.000
 PD1      C8     C7     H71     109.470    3.000
 PD1      C8     C7     H72     109.470    3.000
 PD1      C8     C7     C6      111.000    3.000
 PD1      H71    C7     H72     107.900    3.000
 PD1      H71    C7     C6      109.470    3.000
 PD1      H72    C7     C6      109.470    3.000
 PD1      C7     C6     H61     109.470    3.000
 PD1      C7     C6     H62     109.470    3.000
 PD1      C7     C6     C5      111.000    3.000
 PD1      H61    C6     H62     107.900    3.000
 PD1      H61    C6     C5      109.470    3.000
 PD1      H62    C6     C5      109.470    3.000
 PD1      C6     C5     H51     109.470    3.000
 PD1      C6     C5     H52     109.470    3.000
 PD1      C6     C5     N1      105.000    3.000
 PD1      H51    C5     H52     107.900    3.000
 PD1      H51    C5     N1      109.470    3.000
 PD1      H52    C5     N1      109.470    3.000
 PD1      C5     N1     C4      120.000    3.000
 PD1      C5     N1     C2      120.000    3.000
 PD1      C4     N1     C2      120.000    3.000
 PD1      N1     C4     H41     109.470    3.000
 PD1      N1     C4     H42     109.470    3.000
 PD1      N1     C4     C3      109.500    3.000
 PD1      H41    C4     H42     107.900    3.000
 PD1      H41    C4     C3      109.470    3.000
 PD1      H42    C4     C3      109.470    3.000
 PD1      C4     C3     H33     109.470    3.000
 PD1      C4     C3     H32     109.470    3.000
 PD1      C4     C3     H31     109.470    3.000
 PD1      H33    C3     H32     109.470    3.000
 PD1      H33    C3     H31     109.470    3.000
 PD1      H32    C3     H31     109.470    3.000
 PD1      N1     C2     H21     109.470    3.000
 PD1      N1     C2     H22     109.470    3.000
 PD1      N1     C2     C1      109.500    3.000
 PD1      H21    C2     H22     107.900    3.000
 PD1      H21    C2     C1      109.470    3.000
 PD1      H22    C2     C1      109.470    3.000
 PD1      C2     C1     H13     109.470    3.000
 PD1      C2     C1     H12     109.470    3.000
 PD1      C2     C1     H11     109.470    3.000
 PD1      H13    C1     H12     109.470    3.000
 PD1      H13    C1     H11     109.470    3.000
 PD1      H12    C1     H11     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
 PD1      CONST_1  O3     C24    N7     C25      180.000    0.000   0
 PD1      var_1    C24    N7     C25    C26      175.000   20.000   1
 PD1      var_2    N7     C25    C28    H281     175.000   20.000   1
 PD1      var_3    N7     C25    C27    H271     175.000   20.000   1
 PD1      var_4    N7     C25    C26    H261     175.000   20.000   1
 PD1      CONST_2  O3     C24    N6     C15      180.000    0.000   0
 PD1      var_5    C24    N6     C15    N5        90.000   20.000   1
 PD1      CONST_3  N6     C15    C14    C13      180.000    0.000   0
 PD1      CONST_4  C15    C14    C16    C17        0.000    0.000   0
 PD1      CONST_5  C14    C16    C21    C20      180.000    0.000   0
 PD1      CONST_6  C14    C16    C17    C18      180.000    0.000   0
 PD1      CONST_7  C16    C17    C18    C19        0.000    0.000   0
 PD1      var_6    C17    C18    O1     C22      175.000   20.000   1
 PD1      var_7    C18    O1     C22    H221     175.000   20.000   1
 PD1      CONST_8  C17    C18    C19    C20        0.000    0.000   0
 PD1      CONST_9  C18    C19    C20    C21        0.000    0.000   0
 PD1      var_8    C19    C20    O2     C23      175.000   20.000   1
 PD1      var_9    C20    O2     C23    H231     175.000   20.000   1
 PD1      CONST_10 C19    C20    C21    C16        0.000    0.000   0
 PD1      CONST_11 C15    C14    C13    C11        0.000    0.000   0
 PD1      CONST_12 N6     C15    N5     C12      180.000    0.000   0
 PD1      CONST_13 C15    N5     C12    C11        0.000    0.000   0
 PD1      CONST_14 N5     C12    N4     C9       180.000    0.000   0
 PD1      CONST_15 N5     C12    C11    C10      180.000    0.000   0
 PD1      CONST_16 C12    C11    C13    C14        0.000    0.000   0
 PD1      CONST_17 C12    C11    C10    N3         0.000    0.000   0
 PD1      CONST_18 C11    C10    N3     C9         0.000    0.000   0
 PD1      CONST_19 C10    N3     C9     N2       180.000    0.000   0
 PD1      CONST_20 N3     C9     N4     C12        0.000    0.000   0
 PD1      var_10   N3     C9     N2     C8       175.000   20.000   1
 PD1      var_11   C9     N2     C8     C7       175.000   20.000   3
 PD1      var_12   N2     C8     C7     C6       175.000   20.000   3
 PD1      var_13   C8     C7     C6     C5       175.000   20.000   3
 PD1      var_14   C7     C6     C5     N1       175.000   20.000   3
 PD1      var_15   C6     C5     N1     C2       175.000   20.000   1
 PD1      var_16   C5     N1     C4     C3       175.000   20.000   1
 PD1      var_17   N1     C4     C3     H31      175.000   20.000   3
 PD1      var_18   C5     N1     C2     C1       175.000   20.000   1
 PD1      var_19   N1     C2     C1     H11      175.000   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
 PD1      chir_01  C25    C26    C27    C28       positiv
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
 PD1      plan-1    C9        0.020
 PD1      plan-1    N2        0.020
 PD1      plan-1    N3        0.020
 PD1      plan-1    N4        0.020
 PD1      plan-1    C10       0.020
 PD1      plan-1    C11       0.020
 PD1      plan-1    H10       0.020
 PD1      plan-1    C12       0.020
 PD1      plan-1    C13       0.020
 PD1      plan-1    C14       0.020
 PD1      plan-1    C15       0.020
 PD1      plan-1    N5        0.020
 PD1      plan-1    H_13      0.020
 PD1      plan-1    C16       0.020
 PD1      plan-1    N6        0.020
 PD1      plan-1    HN2       0.020
 PD1      plan-1    HN6       0.020
 PD1      plan-2    C16       0.020
 PD1      plan-2    C14       0.020
 PD1      plan-2    C17       0.020
 PD1      plan-2    C21       0.020
 PD1      plan-2    C18       0.020
 PD1      plan-2    C19       0.020
 PD1      plan-2    C20       0.020
 PD1      plan-2    H17       0.020
 PD1      plan-2    O1        0.020
 PD1      plan-2    H19       0.020
 PD1      plan-2    O2        0.020
 PD1      plan-2    H_21      0.020
 PD1      plan-3    C24       0.020
 PD1      plan-3    N6        0.020
 PD1      plan-3    N7        0.020
 PD1      plan-3    O3        0.020
 PD1      plan-3    HN6       0.020
 PD1      plan-3    HN7       0.020
 PD1      plan-4    N1        0.020
 PD1      plan-4    C2        0.020
 PD1      plan-4    C4        0.020
 PD1      plan-4    C5        0.020
 PD1      plan-5    N2        0.020
 PD1      plan-5    C8        0.020
 PD1      plan-5    C9        0.020
 PD1      plan-5    HN2       0.020
 PD1      plan-6    N6        0.020
 PD1      plan-6    C15       0.020
 PD1      plan-6    C24       0.020
 PD1      plan-6    HN6       0.020
 PD1      plan-7    N7        0.020
 PD1      plan-7    C24       0.020
 PD1      plan-7    C25       0.020
 PD1      plan-7    HN7       0.020
