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
  G  G  'Guanosine                           '  RNA  34  23  .  2016-03-23  2019-02-01
;
Added neutron distances
Added hh2 torsion
;

data_comp_G
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
  G  P     P  P      0.714
  G  O1P   O  OP    -0.340
  G  O2P   O  OP    -0.340
  G  O5*   O  OC2   -0.267
  G  C5*   C  CH2    0.066
  G  H5*1  H  HCH2   0.005
  G  H5*2  H  HCH2   0.005
  G  C4*   C  CH1    0.084
  G  H4*   H  HCH1   0.010
  G  O4*   O  O2    -0.193
  G  C1*   C  CH1    0.245
  G  H1*   H  HCH1   0.005
  G  N9    N  NR5   -0.190
  G  C8    C  CR15   0.184
  G  H8    H  HCR5   0.030
  G  N7    N  NRD5  -0.287
  G  C5    C  CR56  -0.044
  G  C4    C  CR56   0.245
  G  N3    N  NRD6  -0.351
  G  C2    C  CR6    0.421
  G  N2    N  NH2   -0.379
  G  H21   H  HNH2   0.164
  G  H22   H  HNH2   0.164
  G  N1    N  NR16  -0.373
  G  H1    H  HNR6   0.170
  G  C6    C  CR6    0.357
  G  O6    O  O     -0.229
  G  C2*   C  CH1   -0.043
  G  H2*   H  HCH1   0.010
  G  O2*   O  OH1   -0.256
  G  HO2*  H  HOH1   0.010
  G  C3*   C  CH1    0.081
  G  H3*   H  HCH1   0.005
  G  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
  G  P     n/a  O5*   START
  G  O1P   P    .     .
  G  O2P   P    .     .
  G  O5*   P    C5*   .
  G  C5*   O5*  C4*   .
  G  H5*1  C5*  .     .
  G  H5*2  C5*  .     .
  G  C4*   C5*  C3*   .
  G  H4*   C4*  .     .
  G  O4*   C4*  C1*   .
  G  C1*   O4*  C2*   .
  G  H1*   C1*  .     .
  G  N9    C1*  C8    .
  G  C8    N9   N7    .
  G  H8    C8   .     .
  G  N7    C8   C5    .
  G  C5    N7   C4    .
  G  C4    C5   N3    .
  G  N3    C4   C2    .
  G  C2    N3   N1    .
  G  N2    C2   H22   .
  G  H21   N2   .     .
  G  H22   N2   .     .
  G  N1    C2   C6    .
  G  H1    N1   .     .
  G  C6    N1   O6    .
  G  O6    C6   .     .
  G  C2*   C1*  O2*   .
  G  H2*   C2*  .     .
  G  O2*   C2*  HO2*  .
  G  HO2*  O2*  .     .
  G  C3*   C4*  O3*   .
  G  H3*   C3*  .     .
  G  O3*   C3*  .     END
  G  C2*   C3*  .     ADD
  G  N9    C4   .     ADD
  G  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
  G  P    O5*   coval  1.593  0.020  1.593
  G  P    O1P   coval  1.485  0.020  1.485
  G  P    O2P   coval  1.485  0.020  1.485
  G  C1*  C2*   coval  1.529  0.020  1.529
  G  C2*  C3*   coval  1.526  0.020  1.526
  G  C3*  C4*   coval  1.520  0.020  1.520
  G  C3*  O3*   coval  1.415  0.020  1.415
  G  C4*  C5*   coval  1.506  0.020  1.506
  G  C4*  O4*   coval  1.449  0.020  1.449
  G  O4*  C1*   coval  1.412  0.020  1.412
  G  C5*  O5*   coval  1.427  0.020  1.427
  G  C2*  O2*   coval  1.421  0.020  1.421
  G  C5*  H5*1  coval  0.970  0.020  1.090
  G  C5*  H5*2  coval  0.970  0.020  1.090
  G  C4*  H4*   coval  0.970  0.020  1.090
  G  C1*  H1*   coval  0.970  0.020  1.090
  G  C2*  H2*   coval  0.970  0.020  1.090
  G  O2*  HO2*  coval  0.840  0.020  0.980
  G  C3*  H3*   coval  0.970  0.020  1.090
  G  N1   C2    coval  1.373  0.020  1.373
  G  C2   N3    coval  1.323  0.020  1.323
  G  N3   C4    coval  1.350  0.020  1.350
  G  C4   C5    coval  1.379  0.020  1.379
  G  C5   C6    coval  1.419  0.020  1.419
  G  C6   N1    coval  1.391  0.020  1.391
  G  C5   N7    coval  1.388  0.020  1.388
  G  N7   C8    coval  1.305  0.020  1.305
  G  C8   N9    coval  1.374  0.020  1.374
  G  N9   C4    coval  1.375  0.020  1.375
  G  C2   N2    coval  1.341  0.020  1.341
  G  C6   O6    coval  1.237  0.020  1.237
  G  N9   C1*   coval  1.478  0.020  1.478
  G  N1   H1    coval  0.860  0.020  1.020
  G  C8   H8    coval  0.930  0.020  1.080
  G  N2   H21   coval  0.860  0.020  1.020
  G  N2   H22   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
  G  C6    N1   C2    125.100  3.000
  G  N1    C2   N3    123.900  3.000
  G  C2    N3   C4    111.900  3.000
  G  N3    C4   C5    128.600  3.000
  G  C4    C5   C6    118.800  3.000
  G  C5    C6   N1    111.500  3.000
  G  C4    C5   N7    110.800  3.000
  G  C5    N7   C8    104.300  3.000
  G  N7    C8   N9    113.100  3.000
  G  C8    N9   C4    106.400  3.000
  G  C1*   N9   C4    126.500  3.000
  G  C1*   N9   C8    127.000  3.000
  G  N9    C4   C5    105.400  3.000
  G  N3    C4   N9    126.000  3.000
  G  C6    C5   N7    130.400  3.000
  G  N1    C2   N2    116.200  3.000
  G  N3    C2   N2    119.900  3.000
  G  N1    C6   O6    119.900  3.000
  G  C5    C6   O6    128.600  3.000
  G  N9    C1*  O4*   108.500  2.000
  G  N9    C1*  C2*   112.400  2.000
  G  C6    N1   H1    117.600  3.000
  G  C2    N1   H1    117.600  3.000
  G  C2    N2   H21   120.000  3.000
  G  C2    N2   H22   120.000  3.000
  G  H21   N2   H22   120.000  3.000
  G  N9    C8   H8    123.300  3.000
  G  N7    C8   H8    123.300  3.000
  G  O4*   C1*  C2*   107.400  2.000
  G  C1*   C2*  C3*   101.300  2.000
  G  C2*   C3*  C4*   102.300  2.000
  G  C2*   C3*  O3*   113.800  2.000
  G  O3*   C3*  C4*   112.500  2.000
  G  C3*   C4*  C5*   116.000  2.000
  G  C3*   C4*  O4*   104.200  2.000
  G  O4*   C4*  C5*   109.500  2.000
  G  C4*   O4*  C1*   110.000  2.000
  G  C4*   C5*  O5*   110.500  2.000
  G  C5*   O5*  P     120.900  3.000
  G  O5*   P    O1P   110.700  3.000
  G  O1P   P    O2P   119.600  3.000
  G  O5*   P    O2P   110.700  3.000
  G  C1*   C2*  O2*   108.200  2.000
  G  O2*   C2*  C3*   109.800  2.000
  G  O5*   C5*  H5*1  109.000  3.000
  G  O5*   C5*  H5*2  109.000  3.000
  G  C4*   C5*  H5*1  109.000  3.000
  G  C4*   C5*  H5*2  109.000  3.000
  G  H5*1  C5*  H5*2  109.000  3.000
  G  C5*   C4*  H4*   109.000  3.000
  G  O4*   C4*  H4*   109.000  3.000
  G  C3*   C4*  H4*   109.000  3.000
  G  O4*   C1*  H1*   109.000  3.000
  G  C2*   C1*  H1*   109.000  3.000
  G  N9    C1*  H1*   109.000  3.000
  G  C1*   C2*  H2*   109.000  3.000
  G  O2*   C2*  H2*   109.000  3.000
  G  C2*   O2*  HO2*  109.000  3.000
  G  C4*   C3*  H3*   109.000  3.000
  G  C3*   C2*  H2*   109.000  3.000
  G  C2*   C3*  H3*   109.000  3.000
  G  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
  G  beta      P    O5*  C5*  C4*   175.000  13.000  3
  G  gamma     O5*  C5*  C4*  C3*   180.000   6.400  3
  G  delta     C5*  C4*  C3*  O3*    81.842   5.200  3
  G  nu0       C4*  O4*  C1*  C2*     3.882   5.000  3
  G  nu1       O4*  C1*  C2*  C3*   -25.595   3.800  3
  G  nu2       C1*  C2*  C3*  C4*    36.345   3.100  1
  G  nu3       C2*  C3*  C4*  O4*   -35.148   4.000  1
  G  nu4       C3*  C4*  O4*  C1*    19.815   5.200  3
  G  chi       O4*  C1*  N9   C4   -123.000  24.300  2
  G  CONST_01  C1*  N9   C8   N7    180.000   0.000  0
  G  CONST_02  N9   C8   N7   C5      0.000   0.000  0
  G  CONST_03  C8   N7   C5   C4      0.000   0.000  0
  G  CONST_04  N7   C5   C4   N3    180.000   0.000  0
  G  CONST_05  C5   C4   N3   C2      0.000   0.000  0
  G  CONST_06  C4   N3   C2   N1      0.000   0.000  0
  G  hh1       N3   C2   N2   H22     0.000  40.000  1
  G  CONST_07  N3   C2   N1   C6      0.000   0.000  0
  G  CONST_08  C2   N1   C6   C5      0.000   0.000  0
  G  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
  G  chir_01  C3*  C2*  O3*  C4*  positiv
  G  chir_02  C4*  C3*  O4*  C5*  positiv
  G  chir_03  C1*  N9   O4*  C2*  positiv
  G  chir_04  C2*  C1*  O2*  C3*  positiv
  G  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
  G  plan   N1   0.020
  G  plan   C2   0.020
  G  plan   N2   0.020
  G  plan   N3   0.020
  G  plan   C4   0.020
  G  plan   C5   0.020
  G  plan   C6   0.020
  G  plan   O6   0.020
  G  plan   N7   0.020
  G  plan   C8   0.020
  G  plan   N9   0.020
  G  plan   C1*  0.020
  G  plan   H1   0.020
  G  plan   H8   0.020
  G  plan2  C2   0.020
  G  plan2  N2   0.020
  G  plan2  H21  0.020
  G  plan2  H22  0.020

