#
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
AMP      AMP 'ADENOSINE MONOPHOSPHATE             ' non-polymer        35  23 .
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMP
#
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
 AMP           O3P    O    OP       -0.660      0.000    0.000    0.000
 AMP           P      P    P         0.000      1.123    1.011   -0.030
 AMP           O1P    O    OP       -0.660      1.927    1.031    1.249
 AMP           O2P    O    OP       -0.660      1.976    0.971   -1.276
 AMP           O5*    O    O2        0.000      0.442    2.472   -0.012
 AMP           C5*    C    CH2       0.000     -0.335    2.953   -1.097
 AMP           H5*1   H    H         0.000     -1.192    2.287   -1.221
 AMP           H5*2   H    H         0.000      0.283    2.921   -1.996
 AMP           C4*    C    CH1       0.000     -0.825    4.377   -0.865
 AMP           H4*    H    H         0.000     -1.346    4.404    0.103
 AMP           C3*    C    CH1       0.000     -1.842    4.768   -1.966
 AMP           H3*    H    H         0.000     -1.694    4.118   -2.840
 AMP           O3*    O    OH1       0.000     -3.196    4.639   -1.509
 AMP           HO3*   H    H         0.000     -3.802    4.891   -2.219
 AMP           C2*    C    CH1       0.000     -1.509    6.211   -2.352
 AMP           H2*    H    H         0.000     -1.185    6.243   -3.402
 AMP           O2*    O    OH1       0.000     -2.634    7.080   -2.175
 AMP           HO2*   H    H         0.000     -3.358    6.790   -2.747
 AMP           C1*    C    CH1       0.000     -0.329    6.617   -1.438
 AMP           H1*    H    H         0.000     -0.726    7.244   -0.627
 AMP           O4*    O    O2        0.000      0.217    5.415   -0.848
 AMP           N9     N    NR5       0.000      0.625    7.434   -2.224
 AMP           C4     C    CR56      0.000      0.508    8.756   -2.435
 AMP           C5     C    CR56      0.000      1.655    9.145   -3.293
 AMP           N7     N    NRD5      0.000      2.344    8.021   -3.506
 AMP           C8     C    CR15      0.000      1.720    7.010   -2.866
 AMP           H8     H    H         0.000      2.063    5.982   -2.872
 AMP           N3     N    NRD6      0.000     -0.334    9.756   -2.098
 AMP           C2     C    CR16      0.000     -0.129   11.023   -2.504
 AMP           H2     H    H         0.000     -0.845   11.771   -2.186
 AMP           N1     N    NRD6      0.000      0.895   11.433   -3.273
 AMP           C6     C    CR6       0.000      1.819   10.561   -3.706
 AMP           N6     N    NH2       0.000      2.871   10.899   -4.479
 AMP           HN62   H    H         0.000      3.529   10.191   -4.770
 AMP           HN61   H    H         0.000      2.997   11.858   -4.766
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
 AMP      O3P    n/a    P      START
 AMP      P      O3P    O5*    .
 AMP      O1P    P      .      .
 AMP      O2P    P      .      .
 AMP      O5*    P      C5*    .
 AMP      C5*    O5*    C4*    .
 AMP      H5*1   C5*    .      .
 AMP      H5*2   C5*    .      .
 AMP      C4*    C5*    C3*    .
 AMP      H4*    C4*    .      .
 AMP      C3*    C4*    C2*    .
 AMP      H3*    C3*    .      .
 AMP      O3*    C3*    HO3*   .
 AMP      HO3*   O3*    .      .
 AMP      C2*    C3*    C1*    .
 AMP      H2*    C2*    .      .
 AMP      O2*    C2*    HO2*   .
 AMP      HO2*   O2*    .      .
 AMP      C1*    C2*    N9     .
 AMP      H1*    C1*    .      .
 AMP      O4*    C1*    .      .
 AMP      N9     C1*    C4     .
 AMP      C4     N9     N3     .
 AMP      C5     C4     N7     .
 AMP      N7     C5     C8     .
 AMP      C8     N7     H8     .
 AMP      H8     C8     .      .
 AMP      N3     C4     C2     .
 AMP      C2     N3     N1     .
 AMP      H2     C2     .      .
 AMP      N1     C2     C6     .
 AMP      C6     N1     N6     .
 AMP      N6     C6     HN61   .
 AMP      HN62   N6     .      .
 AMP      HN61   N6     .      END
 AMP      C4*    O4*    .    ADD
 AMP      N9     C8     .    ADD
 AMP      C5     C6     .    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
 AMP      O1P    P         deloc       1.510    0.020
 AMP      O2P    P         deloc       1.510    0.020
 AMP      P      O3P       deloc       1.510    0.020
 AMP      O5*    P         single      1.610    0.020
 AMP      C5*    O5*       single      1.426    0.020
 AMP      C4*    C5*       single      1.524    0.020
 AMP      H5*1   C5*       single      1.092    0.020
 AMP      H5*2   C5*       single      1.092    0.020
 AMP      C4*    O4*       single      1.426    0.020
 AMP      C3*    C4*       single      1.524    0.020
 AMP      H4*    C4*       single      1.099    0.020
 AMP      O4*    C1*       single      1.426    0.020
 AMP      O3*    C3*       single      1.432    0.020
 AMP      C2*    C3*       single      1.524    0.020
 AMP      H3*    C3*       single      1.099    0.020
 AMP      HO3*   O3*       single      0.967    0.020
 AMP      O2*    C2*       single      1.432    0.020
 AMP      C1*    C2*       single      1.524    0.020
 AMP      H2*    C2*       single      1.099    0.020
 AMP      HO2*   O2*       single      0.967    0.020
 AMP      N9     C1*       single      1.485    0.020
 AMP      H1*    C1*       single      1.099    0.020
 AMP      N9     C8        single      1.337    0.020
 AMP      C4     N9        single      1.337    0.020
 AMP      C8     N7        double      1.350    0.020
 AMP      H8     C8        single      1.083    0.020
 AMP      N7     C5        single      1.350    0.020
 AMP      C5     C6        single      1.490    0.020
 AMP      C5     C4        double      1.490    0.020
 AMP      N6     C6        single      1.355    0.020
 AMP      C6     N1        double      1.350    0.020
 AMP      HN61   N6        single      1.010    0.020
 AMP      HN62   N6        single      1.010    0.020
 AMP      N1     C2        single      1.337    0.020
 AMP      C2     N3        double      1.337    0.020
 AMP      H2     C2        single      1.083    0.020
 AMP      N3     C4        single      1.355    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
 AMP      O3P    P      O1P     119.900    3.000
 AMP      O3P    P      O2P     119.900    3.000
 AMP      O3P    P      O5*     108.200    3.000
 AMP      O1P    P      O2P     119.900    3.000
 AMP      O1P    P      O5*     108.200    3.000
 AMP      O2P    P      O5*     108.200    3.000
 AMP      P      O5*    C5*     120.500    3.000
 AMP      O5*    C5*    H5*1    109.470    3.000
 AMP      O5*    C5*    H5*2    109.470    3.000
 AMP      O5*    C5*    C4*     109.470    3.000
 AMP      H5*1   C5*    H5*2    107.900    3.000
 AMP      H5*1   C5*    C4*     109.470    3.000
 AMP      H5*2   C5*    C4*     109.470    3.000
 AMP      C5*    C4*    H4*     108.340    3.000
 AMP      C5*    C4*    C3*     111.000    3.000
 AMP      C5*    C4*    O4*     109.470    3.000
 AMP      H4*    C4*    C3*     108.340    3.000
 AMP      H4*    C4*    O4*     109.470    3.000
 AMP      C3*    C4*    O4*     109.470    3.000
 AMP      C4*    C3*    H3*     108.340    3.000
 AMP      C4*    C3*    O3*     109.470    3.000
 AMP      C4*    C3*    C2*     111.000    3.000
 AMP      H3*    C3*    O3*     109.470    3.000
 AMP      H3*    C3*    C2*     108.340    3.000
 AMP      O3*    C3*    C2*     109.470    3.000
 AMP      C3*    O3*    HO3*    109.470    3.000
 AMP      C3*    C2*    H2*     108.340    3.000
 AMP      C3*    C2*    O2*     109.470    3.000
 AMP      C3*    C2*    C1*     111.000    3.000
 AMP      H2*    C2*    O2*     109.470    3.000
 AMP      H2*    C2*    C1*     108.340    3.000
 AMP      O2*    C2*    C1*     109.470    3.000
 AMP      C2*    O2*    HO2*    109.470    3.000
 AMP      C2*    C1*    H1*     108.340    3.000
 AMP      C2*    C1*    O4*     109.470    3.000
 AMP      C2*    C1*    N9      109.470    3.000
 AMP      H1*    C1*    O4*     109.470    3.000
 AMP      H1*    C1*    N9      109.470    3.000
 AMP      O4*    C1*    N9      109.470    3.000
 AMP      C1*    O4*    C4*     111.800    3.000
 AMP      C1*    N9     C4      126.000    3.000
 AMP      C1*    N9     C8      126.000    3.000
 AMP      C4     N9     C8      108.000    3.000
 AMP      N9     C4     C5      108.000    3.000
 AMP      N9     C4     N3      132.000    3.000
 AMP      C5     C4     N3      120.000    3.000
 AMP      C4     C5     N7      108.000    3.000
 AMP      C4     C5     C6      120.000    3.000
 AMP      N7     C5     C6      132.000    3.000
 AMP      C5     N7     C8      108.000    3.000
 AMP      N7     C8     H8      126.000    3.000
 AMP      N7     C8     N9      108.000    3.000
 AMP      H8     C8     N9      126.000    3.000
 AMP      C4     N3     C2      120.000    3.000
 AMP      N3     C2     H2      120.000    3.000
 AMP      N3     C2     N1      120.000    3.000
 AMP      H2     C2     N1      120.000    3.000
 AMP      C2     N1     C6      120.000    3.000
 AMP      N1     C6     N6      120.000    3.000
 AMP      N1     C6     C5      120.000    3.000
 AMP      N6     C6     C5      120.000    3.000
 AMP      C6     N6     HN62    120.000    3.000
 AMP      C6     N6     HN61    120.000    3.000
 AMP      HN62   N6     HN61    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
 AMP      var_1    O3P    P      O5*    C5*      -59.998   20.000   1
 AMP      var_2    P      O5*    C5*    C4*      180.000   20.000   1
 AMP      var_3    O5*    C5*    C4*    C3*      176.887   20.000   3
 AMP      var_4    C5*    C4*    O4*    C1*      150.000   20.000   1
 AMP      var_5    C5*    C4*    C3*    C2*     -150.000   20.000   3
 AMP      var_6    C4*    C3*    O3*    HO3*     179.972   20.000   1
 AMP      var_7    C4*    C3*    C2*    C1*        0.000   20.000   3
 AMP      var_8    C3*    C2*    O2*    HO2*     -61.451   20.000   1
 AMP      var_9    C3*    C2*    C1*    N9       150.000   20.000   3
 AMP      var_10   C2*    C1*    O4*    C4*      -30.000   20.000   1
 AMP      var_11   C2*    C1*    N9     C4        91.554   20.000   1
 AMP      CONST_1  C1*    N9     C8     N7       180.000    0.000   0
 AMP      CONST_2  C1*    N9     C4     N3         0.000    0.000   0
 AMP      CONST_3  N9     C4     C5     N7         0.000    0.000   0
 AMP      CONST_4  C4     C5     C6     N1         0.000    0.000   0
 AMP      CONST_5  C4     C5     N7     C8         0.000    0.000   0
 AMP      CONST_6  C5     N7     C8     N9         0.000    0.000   0
 AMP      CONST_7  N9     C4     N3     C2       180.000    0.000   0
 AMP      CONST_8  C4     N3     C2     N1         0.000    0.000   0
 AMP      CONST_9  N3     C2     N1     C6         0.000    0.000   0
 AMP      CONST_10 C2     N1     C6     N6       180.000    0.000   0
 AMP      CONST_11 N1     C6     N6     HN61       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
 AMP      chir_01  C4*    C5*    O4*    C3*       negativ
 AMP      chir_02  C3*    C4*    O3*    C2*       negativ
 AMP      chir_03  C2*    C3*    O2*    C1*       negativ
 AMP      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
 AMP      plan-1    N9        0.020
 AMP      plan-1    C1*       0.020
 AMP      plan-1    C8        0.020
 AMP      plan-1    C4        0.020
 AMP      plan-1    N7        0.020
 AMP      plan-1    H8        0.020
 AMP      plan-1    C5        0.020
 AMP      plan-1    C6        0.020
 AMP      plan-1    N1        0.020
 AMP      plan-1    C2        0.020
 AMP      plan-1    N3        0.020
 AMP      plan-1    N6        0.020
 AMP      plan-1    H2        0.020
 AMP      plan-1    HN62      0.020
 AMP      plan-1    HN61      0.020
 AMP      plan-2    N6        0.020
 AMP      plan-2    C6        0.020
 AMP      plan-2    HN61      0.020
 AMP      plan-2    HN62      0.020
# ------------------------------------------------------
