#
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
ATP      .   'ADENOSINE-5*-TRIPHOSPHATE           ' non-polymer        47  31 .
#
data_comp_ATP
#
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
 ATP           O1A    O    OP        0.000
 ATP           PA     P    P         0.000
 ATP           O2A    O    OH1       0.000
 ATP           HOA2   H    HOH1      0.000
 ATP           O3A    O    O2        0.000
 ATP           PB     P    P         0.000
 ATP           O1B    O    OP        0.000
 ATP           O2B    O    OH1       0.000
 ATP           HOB2   H    HOH1      0.000
 ATP           O3B    O    O2        0.000
 ATP           PG     P    P         0.000
 ATP           O3G    O    OH1       0.000
 ATP           HOG3   H    HOH1      0.000
 ATP           O2G    O    OH1       0.000
 ATP           HOG2   H    HOH1      0.000
 ATP           O1G    O    OP        0.000
 ATP           O5*    O    O2        0.000
 ATP           C5*    C    CH2       0.000
 ATP           H5*1   H    HCH2      0.000
 ATP           H5*2   H    HCH2      0.000
 ATP           C4*    C    CH1       0.000
 ATP           H4*    H    HCH1      0.000
 ATP           O4*    O    O2        0.000
 ATP           C1*    C    CH1       0.000
 ATP           H1*    H    HCH1      0.000
 ATP           C2*    C    CH1       0.000
 ATP           H2*    H    HCH1      0.000
 ATP           O2*    O    OH1       0.000
 ATP           HO2*   H    HOH1      0.000
 ATP           C3*    C    CH1       0.000
 ATP           H3*    H    HCH1      0.000
 ATP           O3*    O    OH1       0.000
 ATP           HO3*   H    HOH1      0.000
 ATP           N9     N    NR5       0.000
 ATP           C8     C    CR15      0.000
 ATP           H8     H    HCR5      0.000
 ATP           N7     N    NR15      0.000
 ATP           C5     C    CR56      0.000
 ATP           C6     C    CR6       0.000
 ATP           N6     N    NH2       0.000
 ATP           HN62   H    HNH2      0.000
 ATP           HN61   H    HNH2      0.000
 ATP           C4     C    CR56      0.000
 ATP           N3     N    NR16      0.000
 ATP           C2     C    CR16      0.000
 ATP           H2     H    HCR6      0.000
 ATP           N1     N    NR16      0.000
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
 ATP      O1A    n/a    PA     START
 ATP      PA     O1A    O5*    .
 ATP      O2A    PA     HOA2   .
 ATP      HOA2   O2A    .      .
 ATP      O3A    PA     PB     .
 ATP      PB     O3A    O3B    .
 ATP      O1B    PB     .      .
 ATP      O2B    PB     HOB2   .
 ATP      HOB2   O2B    .      .
 ATP      O3B    PB     PG     .
 ATP      PG     O3B    O1G    .
 ATP      O3G    PG     HOG3   .
 ATP      HOG3   O3G    .      .
 ATP      O2G    PG     HOG2   .
 ATP      HOG2   O2G    .      .
 ATP      O1G    PG     .      .
 ATP      O5*    PA     C5*    .
 ATP      C5*    O5*    C4*    .
 ATP      H5*1   C5*    .      .
 ATP      H5*2   C5*    .      .
 ATP      C4*    C5*    O4*    .
 ATP      H4*    C4*    .      .
 ATP      O4*    C4*    C1*    .
 ATP      C1*    O4*    N9     .
 ATP      H1*    C1*    .      .
 ATP      C2*    C1*    C3*    .
 ATP      H2*    C2*    .      .
 ATP      O2*    C2*    HO2*   .
 ATP      HO2*   O2*    .      .
 ATP      C3*    C2*    O3*    .
 ATP      H3*    C3*    .      .
 ATP      O3*    C3*    HO3*   .
 ATP      HO3*   O3*    .      .
 ATP      N9     C1*    C8     .
 ATP      C8     N9     N7     .
 ATP      H8     C8     .      .
 ATP      N7     C8     C5     .
 ATP      C5     N7     C4     .
 ATP      C6     C5     N6     .
 ATP      N6     C6     HN61   .
 ATP      HN62   N6     .      .
 ATP      HN61   N6     .      .
 ATP      C4     C5     N3     .
 ATP      N3     C4     C2     .
 ATP      C2     N3     N1     .
 ATP      H2     C2     .      .
 ATP      N1     C2     .      END
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
 ATP      PA     O1A       coval       1.480    0.020
 ATP      O2A    PA        coval       1.540    0.020
 ATP      HOA2   O2A       coval       0.980    0.020
 ATP      O3A    PA        coval       1.610    0.020
 ATP      PB     O3A       coval       1.610    0.020
 ATP      O1B    PB        coval       1.480    0.020
 ATP      O2B    PB        coval       1.540    0.020
 ATP      HOB2   O2B       coval       0.980    0.020
 ATP      O3B    PB        coval       1.610    0.020
 ATP      PG     O3B       coval       1.610    0.020
 ATP      O3G    PG        coval       1.540    0.020
 ATP      HOG3   O3G       coval       0.980    0.020
 ATP      O2G    PG        coval       1.540    0.020
 ATP      HOG2   O2G       coval       0.980    0.020
 ATP      O1G    PG        coval       1.480    0.020
 ATP      O5*    PA        coval       1.610    0.020
 ATP      C5*    O5*       coval       1.410    0.020
 ATP      H5*1   C5*       coval       1.090    0.020
 ATP      H5*2   C5*       coval       1.090    0.020
 ATP      C4*    C5*       coval       1.524    0.020
 ATP      C4*    C3*       coval       1.524    0.020
 ATP      H4*    C4*       coval       1.090    0.020
 ATP      O4*    C4*       coval       1.410    0.020
 ATP      C1*    O4*       coval       1.410    0.020
 ATP      H1*    C1*       coval       1.090    0.020
 ATP      C2*    C1*       coval       1.524    0.020
 ATP      H2*    C2*       coval       1.090    0.020
 ATP      O2*    C2*       coval       1.410    0.020
 ATP      HO2*   O2*       coval       0.980    0.020
 ATP      C3*    C2*       coval       1.524    0.020
 ATP      H3*    C3*       coval       1.090    0.020
 ATP      O3*    C3*       coval       1.410    0.020
 ATP      HO3*   O3*       coval       0.980    0.020
 ATP      N9     C1*       coval       1.475    0.020
 ATP      N9     C4        coval       1.375    0.020
 ATP      C8     N9        coval       1.370    0.020
 ATP      H8     C8        coval       1.090    0.020
 ATP      N7     C8        coval       1.350    0.020
 ATP      C5     N7        coval       1.350    0.020
 ATP      C6     C5        coval       1.390    0.020
 ATP      C6     N1        coval       1.380    0.020
 ATP      N6     C6        coval       1.330    0.020
 ATP      HN62   N6        coval       1.015    0.020
 ATP      HN61   N6        coval       1.015    0.020
 ATP      C4     C5        coval       1.390    0.020
 ATP      N3     C4        coval       1.355    0.020
 ATP      C2     N3        coval       1.380    0.020
 ATP      H2     C2        coval       1.090    0.020
 ATP      N1     C2        coval       1.380    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
 ATP      O1A    PA     O2A     109.500    3.000
 ATP      O1A    PA     O3A     108.200    3.000
 ATP      O1A    PA     O5*     108.200    3.000
 ATP      O2A    PA     O3A     109.500    3.000
 ATP      O2A    PA     O5*     109.500    3.000
 ATP      O3A    PA     O5*     102.600    3.000
 ATP      PA     O2A    HOA2    120.000    3.000
 ATP      PA     O3A    PB      120.500    3.000
 ATP      O3A    PB     O1B     108.200    3.000
 ATP      O3A    PB     O2B     109.500    3.000
 ATP      O3A    PB     O3B     102.600    3.000
 ATP      O1B    PB     O2B     109.500    3.000
 ATP      O1B    PB     O3B     108.200    3.000
 ATP      O2B    PB     O3B     109.500    3.000
 ATP      PB     O2B    HOB2    120.000    3.000
 ATP      PB     O3B    PG      120.500    3.000
 ATP      O3B    PG     O3G     109.500    3.000
 ATP      O3B    PG     O2G     109.500    3.000
 ATP      O3B    PG     O1G     108.200    3.000
 ATP      O3G    PG     O2G     109.500    3.000
 ATP      O3G    PG     O1G     109.500    3.000
 ATP      O2G    PG     O1G     109.500    3.000
 ATP      PG     O3G    HOG3    120.000    3.000
 ATP      PG     O2G    HOG2    120.000    3.000
 ATP      PA     O5*    C5*     120.500    3.000
 ATP      O5*    C5*    H5*1    109.470    3.000
 ATP      O5*    C5*    H5*2    109.470    3.000
 ATP      O5*    C5*    C4*     109.470    3.000
 ATP      H5*1   C5*    H5*2    107.900    3.000
 ATP      H5*1   C5*    C4*     109.470    3.000
 ATP      H5*2   C5*    C4*     109.470    3.000
 ATP      C5*    C4*    H4*     108.340    3.000
 ATP      C5*    C4*    O4*     109.470    3.000
 ATP      C5*    C4*    C3*     111.000    3.000
 ATP      H4*    C4*    O4*     109.470    3.000
 ATP      H4*    C4*    C3*     108.340    3.000
 ATP      O4*    C4*    C3*     109.470    3.000
 ATP      C4*    O4*    C1*     111.800    3.000
 ATP      O4*    C1*    H1*     109.470    3.000
 ATP      O4*    C1*    C2*     109.470    3.000
 ATP      O4*    C1*    N9      109.470    3.000
 ATP      H1*    C1*    C2*     108.340    3.000
 ATP      H1*    C1*    N9      109.470    3.000
 ATP      C2*    C1*    N9      109.470    3.000
 ATP      C1*    C2*    H2*     108.340    3.000
 ATP      C1*    C2*    O2*     109.470    3.000
 ATP      C1*    C2*    C3*     111.000    3.000
 ATP      H2*    C2*    O2*     109.470    3.000
 ATP      H2*    C2*    C3*     108.340    3.000
 ATP      O2*    C2*    C3*     109.470    3.000
 ATP      C2*    O2*    HO2*    109.470    3.000
 ATP      C2*    C3*    H3*     108.340    3.000
 ATP      C2*    C3*    O3*     109.470    3.000
 ATP      C2*    C3*    C4*     111.000    3.000
 ATP      H3*    C3*    O3*     109.470    3.000
 ATP      H3*    C3*    C4*     108.340    3.000
 ATP      O3*    C3*    C4*     109.470    3.000
 ATP      C3*    O3*    HO3*    109.470    3.000
 ATP      C1*    N9     C8      126.000    3.000
 ATP      C1*    N9     C4      126.000    3.000
 ATP      C8     N9     C4      108.000    3.000
 ATP      N9     C8     H8      126.000    3.000
 ATP      N9     C8     N7      108.000    3.000
 ATP      H8     C8     N7      126.000    3.000
 ATP      C8     N7     C5      108.000    3.000
 ATP      N7     C5     C6      132.000    3.000
 ATP      N7     C5     C4      108.000    3.000
 ATP      C6     C5     C4      120.000    3.000
 ATP      C5     C6     N6      120.000    3.000
 ATP      C5     C6     N1      120.000    3.000
 ATP      N6     C6     N1      120.000    3.000
 ATP      C6     N6     HN62    120.000    3.000
 ATP      C6     N6     HN61    120.000    3.000
 ATP      HN62   N6     HN61    120.000    3.000
 ATP      C5     C4     N3      120.000    3.000
 ATP      C5     C4     N9      108.000    3.000
 ATP      N3     C4     N9      132.000    3.000
 ATP      C4     N3     C2      120.000    3.000
 ATP      N3     C2     H2      120.000    3.000
 ATP      N3     C2     N1      120.000    3.000
 ATP      H2     C2     N1      120.000    3.000
 ATP      C2     N1     C6      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
 ATP      var_1    O1A    PA     O2A    HOA2       0.000   20.000   1
 ATP      var_2    O1A    PA     O3A    PB       176.635   20.000   1
 ATP      var_3    PA     O3A    PB     O3B      143.533   20.000   1
 ATP      var_4    O3A    PB     O2B    HOB2       0.000   20.000   1
 ATP      var_5    O3A    PB     O3B    PG      -108.904   20.000   1
 ATP      var_6    PB     O3B    PG     O1G      179.451   20.000   1
 ATP      var_7    O3B    PG     O3G    HOG3       0.000   20.000   1
 ATP      var_8    O3B    PG     O2G    HOG2       0.000   20.000   1
 ATP      var_9    O1A    PA     O5*    C5*       42.565   20.000   1
 ATP      var_10   PA     O5*    C5*    C4*     -158.437   20.000   1
 ATP      var_11   O5*    C5*    C4*    O4*      -61.043   20.000   3
 ATP      var_12   O5*    C5*    C4*    C3*       55.609   20.000   3
 ATP      var_13   C5*    C4*    O4*    C1*      146.477   20.000   1
 ATP      var_14   C4*    O4*    C1*    N9      -139.442   20.000   1
 ATP      var_15   O4*    C1*    C2*    C3*       -2.072   20.000   3
 ATP      var_16   C1*    C2*    O2*    HO2*      61.847   20.000   1
 ATP      var_17   C1*    C2*    C3*    O3*      125.544   20.000   3
 ATP      var_18   C1*    C2*    C3*    C4*       16.538   20.000   3
 ATP      var_19   C2*    C3*    O3*    HO3*       0.000   20.000   1
 ATP      var_20   O4*    C1*    N9     C8        42.780   20.000   1
 ATP      var_21   O4*    C1*    N9     C4      -137.266   20.000   1
 ATP      CONST_1  C1*    N9     C8     N7       180.000    0.000   0
 ATP      CONST_2  N9     C8     N7     C5         0.000    0.000   0
 ATP      CONST_3  C8     N7     C5     C4         0.000    0.000   0
 ATP      CONST_4  N7     C5     C6     N6         0.000    0.000   0
 ATP      CONST_5  N7     C5     C6     N1       180.000    0.000   0
 ATP      var_22   C5     C6     N6     HN61       0.000   20.000   1
 ATP      CONST_6  N7     C5     C4     N3       180.000    0.000   0
 ATP      CONST_7  N7     C5     C4     N9         0.000    0.000   0
 ATP      CONST_8  C5     C4     N3     C2         0.000    0.000   0
 ATP      CONST_9  C4     N3     C2     N1         0.000    0.000   0
 ATP      CONST_10 N3     C2     N1     C6         0.000    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
 ATP      chir_01  C4*    C5*    O4*    C3*       negativ
 ATP      chir_02  C3*    C4*    O3*    C2*       negativ
 ATP      chir_03  C2*    C3*    O2*    C1*       negativ
 ATP      chir_04  C1*    O4*    C2*    N9        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
 ATP      plan-1    N9        0.020
 ATP      plan-1    C1*       0.020
 ATP      plan-1    C8        0.020
 ATP      plan-1    C4        0.020
 ATP      plan-1    N7        0.020
 ATP      plan-1    C5        0.020
 ATP      plan-1    C6        0.020
 ATP      plan-1    N1        0.020
 ATP      plan-1    C2        0.020
 ATP      plan-1    N3        0.020