File: PI0.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
PI0      PI0 '(2S)-N-[(4-carbamimidoylphenyl)methy' non-polymer        74  38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI0
#
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
 PI0           O4     O    OS        0.000      0.000    0.000    0.000
 PI0           S1     S    ST        0.000     -1.127    0.288    0.817
 PI0           O3     O    OS        0.000     -1.633    1.612    0.927
 PI0           C9     C    CH2       0.000     -0.931   -0.457    2.459
 PI0           H9     H    H         0.000     -0.627   -1.500    2.351
 PI0           H9A    H    H         0.000     -1.881   -0.409    2.995
 PI0           C8     C    CR6       0.000      0.122    0.297    3.230
 PI0           C13    C    CR16      0.000      1.447   -0.089    3.151
 PI0           H13    H    H         0.000      1.729   -0.933    2.534
 PI0           C11    C    CR16      0.000      2.412    0.603    3.858
 PI0           H11    H    H         0.000      3.450    0.301    3.796
 PI0           C10    C    CR16      0.000      2.052    1.682    4.645
 PI0           H10    H    H         0.000      2.808    2.224    5.199
 PI0           C12    C    CR16      0.000      0.727    2.067    4.725
 PI0           H12    H    H         0.000      0.445    2.911    5.341
 PI0           C7     C    CR16      0.000     -0.238    1.375    4.017
 PI0           H7     H    H         0.000     -1.276    1.678    4.080
 PI0           N4     N    NH1       0.000     -2.364   -0.565    0.122
 PI0           HN4    H    H         0.000     -2.191   -1.129   -0.699
 PI0           C5     C    CH1       0.000     -3.711   -0.503    0.696
 PI0           H5     H    H         0.000     -3.818    0.423    1.278
 PI0           C1     C    CH1       0.000     -3.929   -1.710    1.613
 PI0           H1     H    H         0.000     -3.203   -1.680    2.438
 PI0           C3     C    CH3       0.000     -3.738   -3.000    0.811
 PI0           H3B    H    H         0.000     -2.727   -3.081    0.505
 PI0           H3A    H    H         0.000     -3.990   -3.833    1.415
 PI0           H3     H    H         0.000     -4.363   -2.982   -0.044
 PI0           C4     C    CH2       0.000     -5.349   -1.669    2.180
 PI0           H4     H    H         0.000     -5.552   -2.597    2.719
 PI0           H4A    H    H         0.000     -6.064   -1.561    1.362
 PI0           C6     C    CH3       0.000     -5.482   -0.482    3.137
 PI0           H6B    H    H         0.000     -5.202    0.411    2.638
 PI0           H6A    H    H         0.000     -6.486   -0.399    3.466
 PI0           H6     H    H         0.000     -4.849   -0.627    3.975
 PI0           C15    C    C         0.000     -4.732   -0.522   -0.411
 PI0           O1     O    O         0.000     -4.454   -1.015   -1.484
 PI0           N17    N    NH1       0.000     -5.954    0.008   -0.210
 PI0           HN17   H    H         0.000     -6.164    0.477    0.660
 PI0           C18    C    CH1       0.000     -6.978   -0.094   -1.253
 PI0           H18    H    H         0.000     -6.503   -0.026   -2.241
 PI0           C19    C    CH2       0.000     -7.702   -1.436   -1.126
 PI0           H19    H    H         0.000     -8.524   -1.475   -1.843
 PI0           H19A   H    H         0.000     -8.098   -1.540   -0.114
 PI0           C20    C    CH2       0.000     -6.718   -2.573   -1.411
 PI0           H20    H    H         0.000     -5.897   -2.533   -0.692
 PI0           H20A   H    H         0.000     -6.322   -2.467   -2.422
 PI0           C2     C    C         0.000     -7.432   -3.896   -1.286
 PI0           N3     N    NH2       0.000     -6.760   -5.045   -1.494
 PI0           HN3A   H    H         0.000     -7.234   -5.937   -1.412
 PI0           HN3    H    H         0.000     -5.776   -5.026   -1.735
 PI0           O2     O    O         0.000     -8.609   -3.925   -0.999
 PI0           C28    C    C         0.000     -7.970    1.028   -1.094
 PI0           O30    O    O         0.000     -7.836    1.835   -0.198
 PI0           N31    N    NH1       0.000     -9.009    1.137   -1.947
 PI0           HN31   H    H         0.000     -9.121    0.465   -2.693
 PI0           C32    C    CH2       0.000     -9.973    2.228   -1.793
 PI0           H32    H    H         0.000     -9.456    3.185   -1.882
 PI0           H32A   H    H         0.000    -10.445    2.160   -0.810
 PI0           C25    C    CR6       0.000    -11.027    2.123   -2.866
 PI0           C16    C    CR16      0.000    -12.173    1.384   -2.634
 PI0           H16    H    H         0.000    -12.310    0.883   -1.684
 PI0           C24    C    CR16      0.000    -10.843    2.764   -4.077
 PI0           H24    H    H         0.000     -9.943    3.341   -4.253
 PI0           C23    C    CR16      0.000    -11.805    2.672   -5.062
 PI0           H23    H    H         0.000    -11.661    3.175   -6.010
 PI0           C22    C    CR6       0.000    -12.963    1.929   -4.835
 PI0           C17    C    CR16      0.000    -13.142    1.284   -3.612
 PI0           H17    H    H         0.000    -14.039    0.706   -3.429
 PI0           C26    C    C         0.000    -13.998    1.825   -5.889
 PI0           N2     N    NH2       0.000    -13.818    2.463   -7.097
 PI0           HN2A   H    H         0.000    -14.522    2.400   -7.831
 PI0           HN2    H    H         0.000    -12.978    3.010   -7.279
 PI0           N1     N    N         0.000    -15.078    1.130   -5.675
 PI0           HN1    H    H         0.000    -15.758    1.055   -6.350
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
 PI0      O4     n/a    S1     START
 PI0      S1     O4     N4     .
 PI0      O3     S1     .      .
 PI0      C9     S1     C8     .
 PI0      H9     C9     .      .
 PI0      H9A    C9     .      .
 PI0      C8     C9     C13    .
 PI0      C13    C8     C11    .
 PI0      H13    C13    .      .
 PI0      C11    C13    C10    .
 PI0      H11    C11    .      .
 PI0      C10    C11    C12    .
 PI0      H10    C10    .      .
 PI0      C12    C10    C7     .
 PI0      H12    C12    .      .
 PI0      C7     C12    H7     .
 PI0      H7     C7     .      .
 PI0      N4     S1     C5     .
 PI0      HN4    N4     .      .
 PI0      C5     N4     C15    .
 PI0      H5     C5     .      .
 PI0      C1     C5     C4     .
 PI0      H1     C1     .      .
 PI0      C3     C1     H3     .
 PI0      H3B    C3     .      .
 PI0      H3A    C3     .      .
 PI0      H3     C3     .      .
 PI0      C4     C1     C6     .
 PI0      H4     C4     .      .
 PI0      H4A    C4     .      .
 PI0      C6     C4     H6     .
 PI0      H6B    C6     .      .
 PI0      H6A    C6     .      .
 PI0      H6     C6     .      .
 PI0      C15    C5     N17    .
 PI0      O1     C15    .      .
 PI0      N17    C15    C18    .
 PI0      HN17   N17    .      .
 PI0      C18    N17    C28    .
 PI0      H18    C18    .      .
 PI0      C19    C18    C20    .
 PI0      H19    C19    .      .
 PI0      H19A   C19    .      .
 PI0      C20    C19    C2     .
 PI0      H20    C20    .      .
 PI0      H20A   C20    .      .
 PI0      C2     C20    O2     .
 PI0      N3     C2     HN3    .
 PI0      HN3A   N3     .      .
 PI0      HN3    N3     .      .
 PI0      O2     C2     .      .
 PI0      C28    C18    N31    .
 PI0      O30    C28    .      .
 PI0      N31    C28    C32    .
 PI0      HN31   N31    .      .
 PI0      C32    N31    C25    .
 PI0      H32    C32    .      .
 PI0      H32A   C32    .      .
 PI0      C25    C32    C24    .
 PI0      C16    C25    H16    .
 PI0      H16    C16    .      .
 PI0      C24    C25    C23    .
 PI0      H24    C24    .      .
 PI0      C23    C24    C22    .
 PI0      H23    C23    .      .
 PI0      C22    C23    C26    .
 PI0      C17    C22    H17    .
 PI0      H17    C17    .      .
 PI0      C26    C22    N1     .
 PI0      N2     C26    HN2    .
 PI0      HN2A   N2     .      .
 PI0      HN2    N2     .      .
 PI0      N1     C26    HN1    .
 PI0      HN1    N1     .      END
 PI0      C7     C8     .    ADD
 PI0      C16    C17    .    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
 PI0      C4     C1        single      1.524    0.020
 PI0      C1     C5        single      1.524    0.020
 PI0      C3     C1        single      1.524    0.020
 PI0      C2     C20       single      1.510    0.020
 PI0      O2     C2        double      1.220    0.020
 PI0      N3     C2        single      1.332    0.020
 PI0      O3     S1        double      1.436    0.020
 PI0      C6     C4        single      1.513    0.020
 PI0      C7     C8        double      1.390    0.020
 PI0      C7     C12       single      1.390    0.020
 PI0      C9     S1        single      1.662    0.020
 PI0      C8     C9        single      1.511    0.020
 PI0      C12    C10       double      1.390    0.020
 PI0      C10    C11       single      1.390    0.020
 PI0      O1     C15       double      1.220    0.020
 PI0      N17    C15       single      1.330    0.020
 PI0      C15    C5        single      1.500    0.020
 PI0      C16    C17       double      1.390    0.020
 PI0      C16    C25       single      1.390    0.020
 PI0      C17    C22       single      1.390    0.020
 PI0      C19    C18       single      1.524    0.020
 PI0      C28    C18       single      1.500    0.020
 PI0      C18    N17       single      1.450    0.020
 PI0      C20    C19       single      1.524    0.020
 PI0      C23    C24       single      1.390    0.020
 PI0      C22    C23       double      1.390    0.020
 PI0      C24    C25       double      1.390    0.020
 PI0      C26    C22       single      1.500    0.020
 PI0      N1     C26       double      1.260    0.020
 PI0      N2     C26       single      1.332    0.020
 PI0      O30    C28       double      1.220    0.020
 PI0      N31    C28       single      1.330    0.020
 PI0      C32    N31       single      1.450    0.020
 PI0      C25    C32       single      1.511    0.020
 PI0      C5     N4        single      1.450    0.020
 PI0      N4     S1        single      1.600    0.020
 PI0      S1     O4        double      1.436    0.020
 PI0      C13    C8        single      1.390    0.020
 PI0      C11    C13       double      1.390    0.020
 PI0      H1     C1        single      1.099    0.020
 PI0      H4     C4        single      1.092    0.020
 PI0      H4A    C4        single      1.092    0.020
 PI0      H6     C6        single      1.059    0.020
 PI0      H6A    C6        single      1.059    0.020
 PI0      H6B    C6        single      1.059    0.020
 PI0      H7     C7        single      1.083    0.020
 PI0      H9     C9        single      1.092    0.020
 PI0      H9A    C9        single      1.092    0.020
 PI0      H10    C10       single      1.083    0.020
 PI0      H16    C16       single      1.083    0.020
 PI0      H17    C17       single      1.083    0.020
 PI0      H18    C18       single      1.099    0.020
 PI0      H19    C19       single      1.092    0.020
 PI0      H19A   C19       single      1.092    0.020
 PI0      H20    C20       single      1.092    0.020
 PI0      H20A   C20       single      1.092    0.020
 PI0      H23    C23       single      1.083    0.020
 PI0      H24    C24       single      1.083    0.020
 PI0      H32    C32       single      1.092    0.020
 PI0      H32A   C32       single      1.092    0.020
 PI0      HN17   N17       single      1.010    0.020
 PI0      HN31   N31       single      1.010    0.020
 PI0      HN1    N1        single      0.954    0.020
 PI0      HN3    N3        single      1.010    0.020
 PI0      HN3A   N3        single      1.010    0.020
 PI0      HN4    N4        single      1.010    0.020
 PI0      H5     C5        single      1.099    0.020
 PI0      H3     C3        single      1.059    0.020
 PI0      H3A    C3        single      1.059    0.020
 PI0      H3B    C3        single      1.059    0.020
 PI0      H12    C12       single      1.083    0.020
 PI0      H11    C11       single      1.083    0.020
 PI0      H13    C13       single      1.083    0.020
 PI0      HN2    N2        single      1.010    0.020
 PI0      HN2A   N2        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
 PI0      O4     S1     O3      109.500    3.000
 PI0      O4     S1     C9      109.500    3.000
 PI0      O4     S1     N4      109.500    3.000
 PI0      O3     S1     C9      109.500    3.000
 PI0      O3     S1     N4      109.500    3.000
 PI0      C9     S1     N4      109.500    3.000
 PI0      S1     C9     H9      109.500    3.000
 PI0      S1     C9     H9A     109.500    3.000
 PI0      S1     C9     C8      109.500    3.000
 PI0      H9     C9     H9A     107.900    3.000
 PI0      H9     C9     C8      109.470    3.000
 PI0      H9A    C9     C8      109.470    3.000
 PI0      C9     C8     C13     120.000    3.000
 PI0      C9     C8     C7      120.000    3.000
 PI0      C13    C8     C7      120.000    3.000
 PI0      C8     C13    H13     120.000    3.000
 PI0      C8     C13    C11     120.000    3.000
 PI0      H13    C13    C11     120.000    3.000
 PI0      C13    C11    H11     120.000    3.000
 PI0      C13    C11    C10     120.000    3.000
 PI0      H11    C11    C10     120.000    3.000
 PI0      C11    C10    H10     120.000    3.000
 PI0      C11    C10    C12     120.000    3.000
 PI0      H10    C10    C12     120.000    3.000
 PI0      C10    C12    H12     120.000    3.000
 PI0      C10    C12    C7      120.000    3.000
 PI0      H12    C12    C7      120.000    3.000
 PI0      C12    C7     H7      120.000    3.000
 PI0      C12    C7     C8      120.000    3.000
 PI0      H7     C7     C8      120.000    3.000
 PI0      S1     N4     HN4     120.000    3.000
 PI0      S1     N4     C5      120.000    3.000
 PI0      HN4    N4     C5      118.500    3.000
 PI0      N4     C5     H5      108.550    3.000
 PI0      N4     C5     C1      110.000    3.000
 PI0      N4     C5     C15     111.600    3.000
 PI0      H5     C5     C1      108.340    3.000
 PI0      H5     C5     C15     108.810    3.000
 PI0      C1     C5     C15     109.470    3.000
 PI0      C5     C1     H1      108.340    3.000
 PI0      C5     C1     C3      111.000    3.000
 PI0      C5     C1     C4      111.000    3.000
 PI0      H1     C1     C3      108.340    3.000
 PI0      H1     C1     C4      108.340    3.000
 PI0      C3     C1     C4      111.000    3.000
 PI0      C1     C3     H3B     109.470    3.000
 PI0      C1     C3     H3A     109.470    3.000
 PI0      C1     C3     H3      109.470    3.000
 PI0      H3B    C3     H3A     109.470    3.000
 PI0      H3B    C3     H3      109.470    3.000
 PI0      H3A    C3     H3      109.470    3.000
 PI0      C1     C4     H4      109.470    3.000
 PI0      C1     C4     H4A     109.470    3.000
 PI0      C1     C4     C6      111.000    3.000
 PI0      H4     C4     H4A     107.900    3.000
 PI0      H4     C4     C6      109.470    3.000
 PI0      H4A    C4     C6      109.470    3.000
 PI0      C4     C6     H6B     109.470    3.000
 PI0      C4     C6     H6A     109.470    3.000
 PI0      C4     C6     H6      109.470    3.000
 PI0      H6B    C6     H6A     109.470    3.000
 PI0      H6B    C6     H6      109.470    3.000
 PI0      H6A    C6     H6      109.470    3.000
 PI0      C5     C15    O1      120.500    3.000
 PI0      C5     C15    N17     116.500    3.000
 PI0      O1     C15    N17     123.000    3.000
 PI0      C15    N17    HN17    120.000    3.000
 PI0      C15    N17    C18     121.500    3.000
 PI0      HN17   N17    C18     118.500    3.000
 PI0      N17    C18    H18     108.550    3.000
 PI0      N17    C18    C19     110.000    3.000
 PI0      N17    C18    C28     111.600    3.000
 PI0      H18    C18    C19     108.340    3.000
 PI0      H18    C18    C28     108.810    3.000
 PI0      C19    C18    C28     109.470    3.000
 PI0      C18    C19    H19     109.470    3.000
 PI0      C18    C19    H19A    109.470    3.000
 PI0      C18    C19    C20     111.000    3.000
 PI0      H19    C19    H19A    107.900    3.000
 PI0      H19    C19    C20     109.470    3.000
 PI0      H19A   C19    C20     109.470    3.000
 PI0      C19    C20    H20     109.470    3.000
 PI0      C19    C20    H20A    109.470    3.000
 PI0      C19    C20    C2      109.470    3.000
 PI0      H20    C20    H20A    107.900    3.000
 PI0      H20    C20    C2      109.470    3.000
 PI0      H20A   C20    C2      109.470    3.000
 PI0      C20    C2     N3      116.500    3.000
 PI0      C20    C2     O2      120.500    3.000
 PI0      N3     C2     O2      123.000    3.000
 PI0      C2     N3     HN3A    120.000    3.000
 PI0      C2     N3     HN3     120.000    3.000
 PI0      HN3A   N3     HN3     120.000    3.000
 PI0      C18    C28    O30     120.500    3.000
 PI0      C18    C28    N31     116.500    3.000
 PI0      O30    C28    N31     123.000    3.000
 PI0      C28    N31    HN31    120.000    3.000
 PI0      C28    N31    C32     121.500    3.000
 PI0      HN31   N31    C32     118.500    3.000
 PI0      N31    C32    H32     109.470    3.000
 PI0      N31    C32    H32A    109.470    3.000
 PI0      N31    C32    C25     109.500    3.000
 PI0      H32    C32    H32A    107.900    3.000
 PI0      H32    C32    C25     109.470    3.000
 PI0      H32A   C32    C25     109.470    3.000
 PI0      C32    C25    C16     120.000    3.000
 PI0      C32    C25    C24     120.000    3.000
 PI0      C16    C25    C24     120.000    3.000
 PI0      C25    C16    H16     120.000    3.000
 PI0      C25    C16    C17     120.000    3.000
 PI0      H16    C16    C17     120.000    3.000
 PI0      C25    C24    H24     120.000    3.000
 PI0      C25    C24    C23     120.000    3.000
 PI0      H24    C24    C23     120.000    3.000
 PI0      C24    C23    H23     120.000    3.000
 PI0      C24    C23    C22     120.000    3.000
 PI0      H23    C23    C22     120.000    3.000
 PI0      C23    C22    C17     120.000    3.000
 PI0      C23    C22    C26     120.000    3.000
 PI0      C17    C22    C26     120.000    3.000
 PI0      C22    C17    H17     120.000    3.000
 PI0      C22    C17    C16     120.000    3.000
 PI0      H17    C17    C16     120.000    3.000
 PI0      C22    C26    N2      120.000    3.000
 PI0      C22    C26    N1      120.000    3.000
 PI0      N2     C26    N1      120.000    3.000
 PI0      C26    N2     HN2A    120.000    3.000
 PI0      C26    N2     HN2     120.000    3.000
 PI0      HN2A   N2     HN2     120.000    3.000
 PI0      C26    N1     HN1     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
 PI0      var_1    O4     S1     C9     C8        71.779   20.000   1
 PI0      var_2    S1     C9     C8     C13      -89.938   20.000   2
 PI0      CONST_1  C9     C8     C13    C11      180.000    0.000   0
 PI0      CONST_2  C8     C13    C11    C10        0.000    0.000   0
 PI0      CONST_3  C13    C11    C10    C12        0.000    0.000   0
 PI0      CONST_4  C11    C10    C12    C7         0.000    0.000   0
 PI0      CONST_5  C10    C12    C7     C8         0.000    0.000   0
 PI0      CONST_6  C12    C7     C8     C9       180.000    0.000   0
 PI0      var_3    O4     S1     N4     C5      -179.547   20.000   1
 PI0      var_4    S1     N4     C5     C15      143.294   20.000   3
 PI0      var_5    N4     C5     C1     C4      -178.281   20.000   3
 PI0      var_6    C5     C1     C3     H3       -53.907   20.000   3
 PI0      var_7    C5     C1     C4     C6       -67.797   20.000   3
 PI0      var_8    C1     C4     C6     H6       -64.929   20.000   3
 PI0      var_9    N4     C5     C15    N17     -155.314   20.000   3
 PI0      CONST_7  C5     C15    N17    C18      180.000    0.000   0
 PI0      var_10   C15    N17    C18    C28     -154.975   20.000   3
 PI0      var_11   N17    C18    C19    C20      -65.023   20.000   3
 PI0      var_12   C18    C19    C20    C2      -179.981   20.000   3
 PI0      var_13   C19    C20    C2     O2         0.042   20.000   3
 PI0      CONST_8  C20    C2     N3     HN3        0.000    0.000   0
 PI0      var_14   N17    C18    C28    N31     -179.991   20.000   3
 PI0      CONST_9  C18    C28    N31    C32      180.000    0.000   0
 PI0      var_15   C28    N31    C32    C25      179.962   20.000   3
 PI0      var_16   N31    C32    C25    C24      -89.987   20.000   2
 PI0      CONST_10 C32    C25    C16    C17      180.000    0.000   0
 PI0      CONST_11 C25    C16    C17    C22        0.000    0.000   0
 PI0      CONST_12 C32    C25    C24    C23      180.000    0.000   0
 PI0      CONST_13 C25    C24    C23    C22        0.000    0.000   0
 PI0      CONST_14 C24    C23    C22    C26      180.000    0.000   0
 PI0      CONST_15 C23    C22    C17    C16        0.000    0.000   0
 PI0      var_17   C23    C22    C26    N1       179.975   20.000   1
 PI0      CONST_16 C22    C26    N2     HN2        0.000    0.000   0
 PI0      CONST_17 C22    C26    N1     HN1      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
 PI0      chir_01  C1     C4     C5     C3        positiv
 PI0      chir_02  C18    C19    C28    N17       negativ
 PI0      chir_03  C5     C1     C15    N4        positiv
 PI0      chir_04  S1     O3     C9     N4        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
 PI0      plan-1    C2        0.020
 PI0      plan-1    C20       0.020
 PI0      plan-1    O2        0.020
 PI0      plan-1    N3        0.020
 PI0      plan-1    HN3A      0.020
 PI0      plan-1    HN3       0.020
 PI0      plan-2    C7        0.020
 PI0      plan-2    C8        0.020
 PI0      plan-2    C12       0.020
 PI0      plan-2    H7        0.020
 PI0      plan-2    C10       0.020
 PI0      plan-2    C11       0.020
 PI0      plan-2    C13       0.020
 PI0      plan-2    H10       0.020
 PI0      plan-2    C9        0.020
 PI0      plan-2    H12       0.020
 PI0      plan-2    H11       0.020
 PI0      plan-2    H13       0.020
 PI0      plan-3    C15       0.020
 PI0      plan-3    O1        0.020
 PI0      plan-3    N17       0.020
 PI0      plan-3    C5        0.020
 PI0      plan-3    HN17      0.020
 PI0      plan-4    C16       0.020
 PI0      plan-4    C17       0.020
 PI0      plan-4    C25       0.020
 PI0      plan-4    H16       0.020
 PI0      plan-4    C23       0.020
 PI0      plan-4    C24       0.020
 PI0      plan-4    C22       0.020
 PI0      plan-4    H17       0.020
 PI0      plan-4    H23       0.020
 PI0      plan-4    H24       0.020
 PI0      plan-4    C26       0.020
 PI0      plan-4    C32       0.020
 PI0      plan-5    C26       0.020
 PI0      plan-5    C22       0.020
 PI0      plan-5    N1        0.020
 PI0      plan-5    N2        0.020
 PI0      plan-5    HN1       0.020
 PI0      plan-5    HN2A      0.020
 PI0      plan-5    HN2       0.020
 PI0      plan-6    C28       0.020
 PI0      plan-6    C18       0.020
 PI0      plan-6    O30       0.020
 PI0      plan-6    N31       0.020
 PI0      plan-6    HN31      0.020
 PI0      plan-7    N17       0.020
 PI0      plan-7    C15       0.020
 PI0      plan-7    C18       0.020
 PI0      plan-7    HN17      0.020
 PI0      plan-8    N31       0.020
 PI0      plan-8    C28       0.020
 PI0      plan-8    C32       0.020
 PI0      plan-8    HN31      0.020
 PI0      plan-9    N3        0.020
 PI0      plan-9    C2        0.020
 PI0      plan-9    HN3       0.020
 PI0      plan-9    HN3A      0.020
 PI0      plan-10   N4        0.020
 PI0      plan-10   C5        0.020
 PI0      plan-10   S1        0.020
 PI0      plan-10   HN4       0.020
 PI0      plan-11   N2        0.020
 PI0      plan-11   C26       0.020
 PI0      plan-11   HN2       0.020
 PI0      plan-11   HN2A      0.020
# ------------------------------------------------------