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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
  Ad  A  'Adenosine                           '  DNA  32  21  .  2000-01-01  2016-08-22  
;
Added neutron distances
;

data_comp_Ad
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
  Ad  P     P  P      0.714
  Ad  O1P   O  OP    -0.340
  Ad  O2P   O  OP    -0.340
  Ad  O5*   O  OC2   -0.267
  Ad  C5*   C  CH2    0.066
  Ad  H5*1  H  HCH2   0.005
  Ad  H5*2  H  HCH2   0.005
  Ad  C4*   C  CH1    0.084
  Ad  H4*   H  HCH1   0.010
  Ad  O4*   O  O2    -0.193
  Ad  C1*   C  CH1    0.245
  Ad  H1*   H  HCH1   0.005
  Ad  N9    N  NR5   -0.228
  Ad  C8    C  CR15   0.214
  Ad  H8    H  HCR5   0.030
  Ad  N7    N  NRD5  -0.300
  Ad  C5    C  CR56  -0.075
  Ad  C4    C  CR56   0.347
  Ad  N3    N  NRD6  -0.358
  Ad  C2    C  CR16   0.255
  Ad  H2    H  HCR6   0.030
  Ad  N1    N  NRD6  -0.380
  Ad  C6    C  CR6    0.406
  Ad  N6    N  NH2   -0.396
  Ad  H61   H  HNH2   0.168
  Ad  H62   H  HNH2   0.168
  Ad  C2*   C  CH2   -0.043
  Ad  H2*1  H  HCH2   0.010
  Ad  H2*2  H  HCH2   0.010
  Ad  C3*   C  CH1    0.081
  Ad  H3*   H  HCH1   0.005
  Ad  O3*   O  OC2   -0.267

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
  Ad  P     n/a  O5*   START
  Ad  O1P   P    .     .
  Ad  O2P   P    .     .
  Ad  O5*   P    C5*   .
  Ad  C5*   O5*  C4*   .
  Ad  H5*1  C5*  .     .
  Ad  H5*2  C5*  .     .
  Ad  C4*   C5*  C3*   .
  Ad  H4*   C4*  .     .
  Ad  O4*   C4*  C1*   .
  Ad  C1*   O4*  C2*   .
  Ad  H1*   C1*  .     .
  Ad  N9    C1*  C8    .
  Ad  C8    N9   N7    .
  Ad  H8    C8   .     .
  Ad  N7    C8   C5    .
  Ad  C5    N7   C4    .
  Ad  C4    C5   N3    .
  Ad  N3    C4   C2    .
  Ad  C2    N3   N1    .
  Ad  H2    C2   .     .
  Ad  N1    C2   C6    .
  Ad  C6    N1   N6    .
  Ad  N6    C6   H62   .
  Ad  H61   N6   .     .
  Ad  H62   N6   .     .
  Ad  C2*   C1*  H2*2  .
  Ad  H2*1  C2*  .     .
  Ad  H2*2  C2*  .     .
  Ad  C3*   C4*  O3*   .
  Ad  H3*   C3*  .     .
  Ad  O3*   C3*  .     END
  Ad  C2*   C3*  .     ADD
  Ad  N9    C4   .     ADD
  Ad  C6    C5   .     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
_chem_comp_bond.value_dist_neutron
  Ad  P    O5*   coval  1.600  0.020  1.600
  Ad  P    O1P   coval  1.480  0.020  1.480
  Ad  P    O2P   coval  1.480  0.020  1.480
  Ad  C1*  C2*   coval  1.525  0.020  1.525
  Ad  C2*  C3*   coval  1.525  0.020  1.525
  Ad  C3*  C4*   coval  1.523  0.020  1.523
  Ad  C3*  O3*   coval  1.422  0.030  1.422
  Ad  C4*  C5*   coval  1.518  0.020  1.518
  Ad  C4*  O4*   coval  1.450  0.020  1.450
  Ad  O4*  C1*   coval  1.414  0.020  1.414
  Ad  C5*  O5*   coval  1.423  0.030  1.423
  Ad  C5*  H5*1  coval  0.970  0.020  1.090
  Ad  C5*  H5*2  coval  0.970  0.020  1.090
  Ad  C4*  H4*   coval  0.970  0.020  1.090
  Ad  C1*  H1*   coval  0.970  0.020  1.090
  Ad  C2*  H2*1  coval  0.970  0.020  1.090
  Ad  C2*  H2*2  coval  0.970  0.020  1.090
  Ad  C3*  H3*   coval  0.970  0.020  1.090
  Ad  N1   C2    coval  1.338  0.020  1.338
  Ad  C2   N3    coval  1.332  0.020  1.332
  Ad  N3   C4    coval  1.342  0.020  1.342
  Ad  C4   C5    coval  1.382  0.020  1.382
  Ad  C5   C6    coval  1.409  0.020  1.409
  Ad  C6   N1    coval  1.349  0.020  1.349
  Ad  C5   N7    coval  1.385  0.020  1.385
  Ad  N7   C8    coval  1.312  0.020  1.312
  Ad  C8   N9    coval  1.367  0.020  1.367
  Ad  N9   C4    coval  1.376  0.020  1.376
  Ad  C6   N6    coval  1.337  0.020  1.337
  Ad  N9   C1*   coval  1.460  0.020  1.460
  Ad  C2   H2    coval  0.930  0.020  1.080
  Ad  C8   H8    coval  0.930  0.020  1.080
  Ad  N6   H61   coval  0.860  0.020  1.020
  Ad  N6   H62   coval  0.860  0.020  1.020

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
  Ad  C6    N1   C2    118.800  1.500
  Ad  N1    C2   N3    129.000  1.500
  Ad  C2    N3   C4    110.800  1.500
  Ad  N3    C4   C5    126.900  1.500
  Ad  C4    C5   C6    116.900  1.500
  Ad  C5    C6   N1    117.600  1.500
  Ad  C4    C5   N7    110.700  1.500
  Ad  C5    N7   C8    103.900  1.500
  Ad  N7    C8   N9    113.800  1.500
  Ad  C8    N9   C4    105.900  1.500
  Ad  C1*   N9   C4    127.050  1.500
  Ad  C1*   N9   C8    127.050  1.500
  Ad  N9    C4   C5    105.700  1.500
  Ad  N3    C4   N9    127.400  1.500
  Ad  C6    C5   N7    132.300  1.500
  Ad  N1    C6   N6    119.000  1.500
  Ad  C5    C6   N6    123.400  1.500
  Ad  N9    C1*  O4*   108.400  1.500
  Ad  N9    C1*  C2*   113.500  1.500
  Ad  N1    C2   H2    115.500  1.500
  Ad  N3    C2   H2    115.500  1.500
  Ad  C6    N6   H61   120.000  1.500
  Ad  C6    N6   H62   120.000  1.500
  Ad  H61   N6   H62   120.000  1.500
  Ad  N9    C8   H8    123.100  1.500
  Ad  N7    C8   H8    123.100  1.500
  Ad  O4*   C1*  C2*   106.400  1.500
  Ad  C1*   C2*  C3*   101.600  1.500
  Ad  C2*   C3*  C4*   102.400  1.500
  Ad  C2*   C3*  O3*   111.500  1.500
  Ad  O3*   C3*  C4*   110.000  1.500
  Ad  C3*   C4*  C5*   114.900  1.500
  Ad  C3*   C4*  O4*   105.400  1.500
  Ad  O4*   C4*  C5*   109.400  1.500
  Ad  C4*   O4*  C1*   109.700  1.500
  Ad  C4*   C5*  O5*   110.800  1.500
  Ad  C5*   O5*  P     120.000  1.500
  Ad  O5*   P    O1P   109.000  3.000
  Ad  O5*   P    O2P   108.000  3.000
  Ad  O1P   P    O2P   120.000  3.000
  Ad  O5*   C5*  H5*1  109.000  1.500
  Ad  O5*   C5*  H5*2  109.000  1.500
  Ad  C4*   C5*  H5*1  109.000  1.500
  Ad  C4*   C5*  H5*2  109.000  1.500
  Ad  H5*1  C5*  H5*2  109.000  1.500
  Ad  C5*   C4*  H4*   109.000  1.500
  Ad  O4*   C4*  H4*   109.000  1.500
  Ad  C3*   C4*  H4*   109.000  1.500
  Ad  O4*   C1*  H1*   109.000  1.500
  Ad  C2*   C1*  H1*   109.000  1.500
  Ad  N9    C1*  H1*   109.000  1.500
  Ad  C1*   C2*  H2*1  109.000  1.500
  Ad  C1*   C2*  H2*2  109.000  1.500
  Ad  C3*   C2*  H2*1  109.000  1.500
  Ad  C3*   C2*  H2*2  109.000  1.500
  Ad  H2*1  C2*  H2*2  109.000  1.500
  Ad  C4*   C3*  H3*   109.000  1.500
  Ad  C2*   C3*  H3*   109.000  1.500
  Ad  O3*   C3*  H3*   109.000  1.500

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
  Ad  beta      P    O5*  C5*  C4*  170.000  25.000  3
  Ad  gamma     O5*  C5*  C4*  C3*   55.000  20.000  3
  Ad  delta     C5*  C4*  C3*  O3*   88.000  30.000  3
  Ad  nu0       C4*  O4*  C1*  C2*   13.000  40.000  3
  Ad  nu1       O4*  C1*  C2*  C3*  -33.000  40.000  3
  Ad  nu4       C5*  C4*  O4*  C1*  137.000  40.000  3
  Ad  chi       O4*  C1*  N9   C8    30.000  40.000  2
  Ad  CONST_01  C1*  N9   C8   N7   180.000   0.000  0
  Ad  CONST_02  N9   C8   N7   C5     0.000   0.000  0
  Ad  CONST_03  C8   N7   C5   C4     0.000   0.000  0
  Ad  CONST_04  N7   C5   C4   N3   180.000   0.000  0
  Ad  CONST_05  C5   C4   N3   C2     0.000   0.000  0
  Ad  CONST_06  C4   N3   C2   N1     0.000   0.000  0
  Ad  CONST_07  N3   C2   N1   C6     0.000   0.000  0
  Ad  CONST_08  C2   N1   C6   C5     0.000   0.000  0
  Ad  hh1       N1   C6   N6   H62    0.000  40.000  2

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
  Ad  chir_01  C3*  C2*  O3*  C4*  positiv
  Ad  chir_02  C4*  C3*  O4*  C5*  positiv
  Ad  chir_03  C1*  N9   O4*  C2*  positiv
  Ad  chir_04  P    O5*  O1P  O2P  both

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
  Ad  plan   N1   0.020
  Ad  plan   C2   0.020
  Ad  plan   N3   0.020
  Ad  plan   C4   0.020
  Ad  plan   C5   0.020
  Ad  plan   C6   0.020
  Ad  plan   N6   0.020
  Ad  plan   N7   0.020
  Ad  plan   C8   0.020
  Ad  plan   N9   0.020
  Ad  plan   C1*  0.020
  Ad  plan   H2   0.020
  Ad  plan   H8   0.020
  Ad  plan2  C6   0.020
  Ad  plan2  N6   0.020
  Ad  plan2  H61  0.020
  Ad  plan2  H62  0.020

