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
  A  A  'Adenosine                           '  RNA  33  22  .  2016-03-23  2016-03-23  
;
Added neutron distances
;

data_comp_A
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
  A  P     P  P      0.714
  A  O1P   O  OP    -0.340
  A  O2P   O  OP    -0.340
  A  O5*   O  OC2   -0.267
  A  C5*   C  CH2    0.066
  A  H5*1  H  HCH2   0.005
  A  H5*2  H  HCH2   0.005
  A  C4*   C  CH1    0.084
  A  H4*   H  HCH1   0.010
  A  O4*   O  O2    -0.193
  A  C1*   C  CH1    0.245
  A  H1*   H  HCH1   0.005
  A  N9    N  NR5   -0.228
  A  C8    C  CR15   0.214
  A  H8    H  HCR5   0.030
  A  N7    N  NRD5  -0.300
  A  C5    C  CR56  -0.075
  A  C4    C  CR56   0.347
  A  N3    N  NRD6  -0.358
  A  C2    C  CR16   0.255
  A  H2    H  HCR6   0.030
  A  N1    N  NRD6  -0.380
  A  C6    C  CR6    0.406
  A  N6    N  NH2   -0.396
  A  H61   H  HNH2   0.168
  A  H62   H  HNH2   0.168
  A  C2*   C  CH1   -0.043
  A  H2*   H  HCH1   0.010
  A  O2*   O  OH1   -0.256
  A  HO2*  H  HOH1   0.010
  A  C3*   C  CH1    0.081
  A  H3*   H  HCH1   0.005
  A  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
  A  P     n/a  O5*   START
  A  O1P   P    .     .
  A  O2P   P    .     .
  A  O5*   P    C5*   .
  A  C5*   O5*  C4*   .
  A  H5*1  C5*  .     .
  A  H5*2  C5*  .     .
  A  C4*   C5*  C3*   .
  A  H4*   C4*  .     .
  A  O4*   C4*  C1*   .
  A  C1*   O4*  C2*   .
  A  H1*   C1*  .     .
  A  N9    C1*  C8    .
  A  C8    N9   N7    .
  A  H8    C8   .     .
  A  N7    C8   C5    .
  A  C5    N7   C4    .
  A  C4    C5   N3    .
  A  N3    C4   C2    .
  A  C2    N3   N1    .
  A  H2    C2   .     .
  A  N1    C2   C6    .
  A  C6    N1   N6    .
  A  N6    C6   H62   .
  A  H61   N6   .     .
  A  H62   N6   .     .
  A  C2*   C1*  O2*   .
  A  H2*   C2*  .     .
  A  O2*   C2*  HO2*  .
  A  HO2*  O2*  .     .
  A  C3*   C4*  O3*   .
  A  H3*   C3*  .     .
  A  O3*   C3*  .     END
  A  C2*   C3*  .     ADD
  A  N9    C4   .     ADD
  A  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
  A  P    O5*   coval  1.593  0.020  1.593
  A  P    O1P   coval  1.485  0.020  1.485
  A  P    O2P   coval  1.485  0.020  1.485
  A  C1*  C2*   coval  1.529  0.020  1.529
  A  C2*  C3*   coval  1.526  0.020  1.526
  A  C3*  C4*   coval  1.520  0.020  1.520
  A  C3*  O3*   coval  1.415  0.020  1.415
  A  C4*  C5*   coval  1.506  0.020  1.506
  A  C4*  O4*   coval  1.449  0.020  1.449
  A  O4*  C1*   coval  1.412  0.020  1.412
  A  C5*  O5*   coval  1.427  0.020  1.427
  A  C2*  O2*   coval  1.421  0.020  1.421
  A  C5*  H5*1  coval  0.970  0.020  1.090
  A  C5*  H5*2  coval  0.970  0.020  1.090
  A  C4*  H4*   coval  0.970  0.020  1.090
  A  C1*  H1*   coval  0.970  0.020  1.090
  A  C2*  H2*   coval  0.970  0.020  1.090
  A  O2*  HO2*  coval  0.840  0.020  0.980
  A  C3*  H3*   coval  0.970  0.020  1.090
  A  N1   C2    coval  1.339  0.020  1.339
  A  C2   N3    coval  1.331  0.020  1.331
  A  N3   C4    coval  1.344  0.020  1.344
  A  C4   C5    coval  1.383  0.020  1.383
  A  C5   C6    coval  1.406  0.020  1.406
  A  C6   N1    coval  1.351  0.020  1.351
  A  C5   N7    coval  1.388  0.020  1.388
  A  N7   C8    coval  1.311  0.020  1.311
  A  C8   N9    coval  1.373  0.020  1.373
  A  N9   C4    coval  1.374  0.020  1.374
  A  C6   N6    coval  1.335  0.020  1.335
  A  N9   C1*   coval  1.478  0.020  1.478
  A  C2   H2    coval  0.930  0.020  1.080
  A  C8   H8    coval  0.930  0.020  1.080
  A  N6   H61   coval  0.860  0.020  1.020
  A  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
  A  C6    N1   C2    118.600  3.000
  A  N1    C2   N3    129.300  3.000
  A  C2    N3   C4    110.600  3.000
  A  N3    C4   C5    126.800  3.000
  A  C4    C5   C6    117.000  3.000
  A  C5    C6   N1    117.700  3.000
  A  C4    C5   N7    110.700  3.000
  A  C5    N7   C8    103.900  3.000
  A  N7    C8   N9    113.800  3.000
  A  C8    N9   C4    105.800  3.000
  A  C1*   N9   C4    126.300  3.000
  A  C1*   N9   C8    127.700  3.000
  A  N9    C4   C5    105.800  3.000
  A  N3    C4   N9    127.400  3.000
  A  C6    C5   N7    132.300  3.000
  A  N1    C6   N6    118.600  3.000
  A  C5    C6   N6    123.700  3.000
  A  N9    C1*  O4*   108.500  2.000
  A  N9    C1*  C2*   112.400  2.000
  A  N1    C2   H2    115.500  3.000
  A  N3    C2   H2    115.500  3.000
  A  C6    N6   H61   120.000  3.000
  A  C6    N6   H62   120.000  3.000
  A  H61   N6   H62   120.000  3.000
  A  N9    C8   H8    123.100  3.000
  A  N7    C8   H8    123.100  3.000
  A  O4*   C1*  C2*   107.400  2.000
  A  C1*   C2*  C3*   101.300  2.000
  A  C2*   C3*  C4*   102.300  2.000
  A  C2*   C3*  O3*   113.800  2.000
  A  O3*   C3*  C4*   112.500  2.000
  A  C3*   C4*  C5*   116.000  2.000
  A  C3*   C4*  O4*   104.200  2.000
  A  O4*   C4*  C5*   109.500  2.000
  A  C4*   O4*  C1*   110.000  2.000
  A  C4*   C5*  O5*   110.500  2.000
  A  C5*   O5*  P     120.900  3.000
  A  O5*   P    O1P   110.700  3.000
  A  O1P   P    O2P   119.600  3.000
  A  O5*   P    O2P   110.700  3.000
  A  C1*   C2*  O2*   108.200  2.000
  A  O2*   C2*  C3*   109.800  2.000
  A  O5*   C5*  H5*1  109.000  3.000
  A  O5*   C5*  H5*2  109.000  3.000
  A  C4*   C5*  H5*1  109.000  3.000
  A  C4*   C5*  H5*2  109.000  3.000
  A  H5*1  C5*  H5*2  109.000  3.000
  A  C5*   C4*  H4*   109.000  3.000
  A  O4*   C4*  H4*   109.000  3.000
  A  C3*   C4*  H4*   109.000  3.000
  A  O4*   C1*  H1*   109.000  3.000
  A  C2*   C1*  H1*   109.000  3.000
  A  N9    C1*  H1*   109.000  3.000
  A  C1*   C2*  H2*   109.000  3.000
  A  O2*   C2*  H2*   109.000  3.000
  A  C2*   O2*  HO2*  109.000  3.000
  A  C4*   C3*  H3*   109.000  3.000
  A  C3*   C2*  H2*   109.000  3.000
  A  C2*   C3*  H3*   109.000  3.000
  A  O3*   C3*  H3*   109.000  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
  A  beta      P    O5*  C5*  C4*    175.000  13.000  3
  A  gamma     O5*  C5*  C4*  C3*    180.000   6.400  3
  A  delta     C5*  C4*  C3*  O3*     81.842   5.200  3
  A  nu0       C4*  O4*  C1*  C2*      3.882   5.000  3
  A  nu1       O4*  C1*  C2*  C3*    -25.595   3.800  3
  A  nu2       C1*  C2*  C3*  C4*     36.345   3.100  1
  A  nu3       C2*  C3*  C4*  O4*    -35.148   4.000  1
  A  nu4       C3*  C4*  O4*  C1*     19.815   5.200  3
  A  chi       O4*  C1*  N9   C4    -123.000  24.300  2
  A  CONST_01  C1*  N9   C8   N7     180.000   0.000  0
  A  CONST_02  N9   C8   N7   C5       0.000   0.000  0
  A  CONST_03  C8   N7   C5   C4       0.000   0.000  0
  A  CONST_04  N7   C5   C4   N3     180.000   0.000  0
  A  CONST_05  C5   C4   N3   C2       0.000   0.000  0
  A  CONST_06  C4   N3   C2   N1       0.000   0.000  0
  A  CONST_07  N3   C2   N1   C6       0.000   0.000  0
  A  CONST_08  C2   N1   C6   C5       0.000   0.000  0
  A  hh1       N1   C6   N6   H62      0.000  40.000  2
  A  hh2       C1*  C2*  O2*  HO2*     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
  A  chir_01  C3*  C2*  O3*  C4*  positiv
  A  chir_02  C4*  C3*  O4*  C5*  positiv
  A  chir_03  C1*  N9   O4*  C2*  positiv
  A  chir_04  C2*  C1*  O2*  C3*  positiv
  A  chir_05  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
  A  plan   N1   0.020
  A  plan   C2   0.020
  A  plan   N3   0.020
  A  plan   C4   0.020
  A  plan   C5   0.020
  A  plan   C6   0.020
  A  plan   N6   0.020
  A  plan   N7   0.020
  A  plan   C8   0.020
  A  plan   N9   0.020
  A  plan   C1*  0.020
  A  plan   H2   0.020
  A  plan   H8   0.020
  A  plan2  C6   0.020
  A  plan2  N6   0.020
  A  plan2  H61  0.020
  A  plan2  H62  0.020

