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
  Gd  G  'Guanosine                           '  DNA  33  22  .  2000-01-01  2016-08-23  
;
Added neutron distances
;

data_comp_Gd
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
  Gd  P     P  P      0.714
  Gd  O1P   O  OP    -0.340
  Gd  O2P   O  OP    -0.340
  Gd  O5*   O  OC2   -0.267
  Gd  C5*   C  CH2    0.066
  Gd  H5*1  H  HCH2   0.005
  Gd  H5*2  H  HCH2   0.005
  Gd  C4*   C  CH1    0.084
  Gd  H4*   H  HCH1   0.010
  Gd  O4*   O  O2    -0.193
  Gd  C1*   C  CH1    0.245
  Gd  H1*   H  HCH1   0.005
  Gd  N9    N  NR5   -0.190
  Gd  C8    C  CR15   0.184
  Gd  H8    H  HCR5   0.030
  Gd  N7    N  NRD5  -0.287
  Gd  C5    C  CR56  -0.044
  Gd  C4    C  CR56   0.245
  Gd  N3    N  NRD6  -0.351
  Gd  C2    C  CR6    0.421
  Gd  N2    N  NH2   -0.379
  Gd  H21   H  HNH2   0.164
  Gd  H22   H  HNH2   0.164
  Gd  N1    N  NR16  -0.373
  Gd  H1    H  HNR6   0.170
  Gd  C6    C  CR6    0.357
  Gd  O6    O  O     -0.229
  Gd  C2*   C  CH2   -0.043
  Gd  H2*1  H  HCH2   0.010
  Gd  H2*2  H  HCH2   0.010
  Gd  C3*   C  CH1    0.081
  Gd  H3*   H  HCH1   0.005
  Gd  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
  Gd  P     n/a  O5*   START
  Gd  O1P   P    .     .
  Gd  O2P   P    .     .
  Gd  O5*   P    C5*   .
  Gd  C5*   O5*  C4*   .
  Gd  H5*1  C5*  .     .
  Gd  H5*2  C5*  .     .
  Gd  C4*   C5*  C3*   .
  Gd  H4*   C4*  .     .
  Gd  O4*   C4*  C1*   .
  Gd  C1*   O4*  C2*   .
  Gd  H1*   C1*  .     .
  Gd  N9    C1*  C8    .
  Gd  C8    N9   N7    .
  Gd  H8    C8   .     .
  Gd  N7    C8   C5    .
  Gd  C5    N7   C4    .
  Gd  C4    C5   N3    .
  Gd  N3    C4   C2    .
  Gd  C2    N3   N1    .
  Gd  N2    C2   H22   .
  Gd  H21   N2   .     .
  Gd  H22   N2   .     .
  Gd  N1    C2   C6    .
  Gd  H1    N1   .     .
  Gd  C6    N1   O6    .
  Gd  O6    C6   .     .
  Gd  C2*   C1*  H2*2  .
  Gd  H2*1  C2*  .     .
  Gd  H2*2  C2*  .     .
  Gd  C3*   C4*  O3*   .
  Gd  H3*   C3*  .     .
  Gd  O3*   C3*  .     END
  Gd  C2*   C3*  .     ADD
  Gd  N9    C4   .     ADD
  Gd  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
  Gd  P    O5*   coval  1.600  0.020  1.600
  Gd  P    O1P   coval  1.480  0.020  1.480
  Gd  P    O2P   coval  1.480  0.020  1.480
  Gd  C1*  C2*   coval  1.525  0.020  1.525
  Gd  C2*  C3*   coval  1.525  0.020  1.525
  Gd  C3*  C4*   coval  1.523  0.020  1.523
  Gd  C3*  O3*   coval  1.422  0.030  1.422
  Gd  C4*  C5*   coval  1.518  0.020  1.518
  Gd  C4*  O4*   coval  1.450  0.020  1.450
  Gd  O4*  C1*   coval  1.414  0.020  1.414
  Gd  C5*  O5*   coval  1.423  0.030  1.423
  Gd  C5*  H5*1  coval  0.970  0.020  1.090
  Gd  C5*  H5*2  coval  0.970  0.020  1.090
  Gd  C4*  H4*   coval  0.970  0.020  1.090
  Gd  C1*  H1*   coval  0.970  0.020  1.090
  Gd  C2*  H2*1  coval  0.970  0.020  1.090
  Gd  C2*  H2*2  coval  0.970  0.020  1.090
  Gd  C3*  H3*   coval  0.970  0.020  1.090
  Gd  N1   C2    coval  1.375  0.020  1.375
  Gd  C2   N3    coval  1.327  0.020  1.327
  Gd  N3   C4    coval  1.355  0.020  1.355
  Gd  C4   C5    coval  1.377  0.020  1.377
  Gd  C5   C6    coval  1.415  0.020  1.415
  Gd  C6   N1    coval  1.393  0.020  1.393
  Gd  C5   N7    coval  1.389  0.020  1.389
  Gd  N7   C8    coval  1.304  0.020  1.304
  Gd  C8   N9    coval  1.374  0.020  1.374
  Gd  N9   C4    coval  1.377  0.020  1.377
  Gd  C2   N2    coval  1.341  0.020  1.341
  Gd  C6   O6    coval  1.239  0.020  1.239
  Gd  N9   C1*   coval  1.460  0.020  1.460
  Gd  N1   H1    coval  0.860  0.020  1.020
  Gd  C8   H8    coval  0.930  0.020  1.080
  Gd  N2   H21   coval  0.860  0.020  1.020
  Gd  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
  Gd  C6    N1   C2    124.900  1.500
  Gd  N1    C2   N3    124.000  1.500
  Gd  C2    N3   C4    111.800  1.500
  Gd  N3    C4   C5    128.400  1.500
  Gd  C4    C5   C6    119.100  1.500
  Gd  C5    C6   N1    111.700  1.500
  Gd  C4    C5   N7    110.800  1.500
  Gd  C5    N7   C8    104.200  1.500
  Gd  N7    C8   N9    113.500  1.500
  Gd  C8    N9   C4    106.000  1.500
  Gd  C1*   N9   C4    127.000  1.500
  Gd  C1*   N9   C8    127.000  1.500
  Gd  N9    C4   C5    105.600  1.500
  Gd  N3    C4   N9    126.000  1.500
  Gd  C6    C5   N7    130.100  1.500
  Gd  N1    C2   N2    116.300  1.500
  Gd  N3    C2   N2    119.700  1.500
  Gd  N1    C6   O6    120.000  1.500
  Gd  C5    C6   O6    128.300  1.500
  Gd  N9    C1*  O4*   108.400  1.500
  Gd  N9    C1*  C2*   113.500  1.500
  Gd  C6    N1   H1    117.600  1.500
  Gd  C2    N1   H1    117.600  1.500
  Gd  C2    N2   H21   120.000  1.500
  Gd  C2    N2   H22   120.000  1.500
  Gd  H21   N2   H22   120.000  1.500
  Gd  N9    C8   H8    123.300  1.500
  Gd  N7    C8   H8    123.300  1.500
  Gd  O4*   C1*  C2*   106.400  1.500
  Gd  C1*   C2*  C3*   101.600  1.500
  Gd  C2*   C3*  C4*   102.400  1.500
  Gd  C2*   C3*  O3*   111.500  1.500
  Gd  O3*   C3*  C4*   110.000  1.500
  Gd  C3*   C4*  C5*   114.900  1.500
  Gd  C3*   C4*  O4*   105.400  1.500
  Gd  O4*   C4*  C5*   109.400  1.500
  Gd  C4*   O4*  C1*   109.700  1.500
  Gd  C4*   C5*  O5*   110.800  1.500
  Gd  C5*   O5*  P     120.000  1.500
  Gd  O5*   P    O1P   109.000  3.000
  Gd  O5*   P    O2P   108.000  3.000
  Gd  O1P   P    O2P   120.000  3.000
  Gd  O5*   C5*  H5*1  109.000  1.500
  Gd  O5*   C5*  H5*2  109.000  1.500
  Gd  C4*   C5*  H5*1  109.000  1.500
  Gd  C4*   C5*  H5*2  109.000  1.500
  Gd  H5*1  C5*  H5*2  109.000  1.500
  Gd  C5*   C4*  H4*   109.000  1.500
  Gd  O4*   C4*  H4*   109.000  1.500
  Gd  C3*   C4*  H4*   109.000  1.500
  Gd  O4*   C1*  H1*   109.000  1.500
  Gd  C2*   C1*  H1*   109.000  1.500
  Gd  N9    C1*  H1*   109.000  1.500
  Gd  C1*   C2*  H2*1  109.000  1.500
  Gd  C1*   C2*  H2*2  109.000  1.500
  Gd  H2*1  C2*  H2*2  109.000  1.500
  Gd  C4*   C3*  H3*   109.000  1.500
  Gd  C3*   C2*  H2*1  109.000  1.500
  Gd  C3*   C2*  H2*2  109.000  1.500
  Gd  C2*   C3*  H3*   109.000  1.500
  Gd  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
  Gd  beta      P    O5*  C5*  C4*  170.000  25.000  3
  Gd  gamma     O5*  C5*  C4*  C3*   55.000  20.000  3
  Gd  delta     C5*  C4*  C3*  O3*   88.000  30.000  3
  Gd  nu0       C4*  O4*  C1*  C2*   13.000  40.000  3
  Gd  nu1       O4*  C1*  C2*  C3*  -33.000  40.000  3
  Gd  nu4       C5*  C4*  O4*  C1*  137.000  40.000  3
  Gd  chi       O4*  C1*  N9   C8    30.000  40.000  2
  Gd  CONST_01  C1*  N9   C8   N7   180.000   0.000  0
  Gd  CONST_02  N9   C8   N7   C5     0.000   0.000  0
  Gd  CONST_03  C8   N7   C5   C4     0.000   0.000  0
  Gd  CONST_04  N7   C5   C4   N3   180.000   0.000  0
  Gd  CONST_05  C5   C4   N3   C2     0.000   0.000  0
  Gd  CONST_06  C4   N3   C2   N1     0.000   0.000  0
  Gd  hh1       N3   C2   N2   H22    0.000  40.000  2
  Gd  CONST_07  N3   C2   N1   C6     0.000   0.000  0
  Gd  CONST_08  C2   N1   C6   C5     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
  Gd  chir_01  C3*  C2*  O3*  C4*  positiv
  Gd  chir_02  C4*  C3*  O4*  C5*  positiv
  Gd  chir_03  C1*  N9   O4*  C2*  positiv
  Gd  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
  Gd  plan   N1   0.020
  Gd  plan   C2   0.020
  Gd  plan   N2   0.020
  Gd  plan   N3   0.020
  Gd  plan   C4   0.020
  Gd  plan   C5   0.020
  Gd  plan   C6   0.020
  Gd  plan   O6   0.020
  Gd  plan   N7   0.020
  Gd  plan   C8   0.020
  Gd  plan   N9   0.020
  Gd  plan   C1*  0.020
  Gd  plan   H1   0.020
  Gd  plan   H8   0.020
  Gd  plan2  C2   0.020
  Gd  plan2  N2   0.020
  Gd  plan2  H21  0.020
  Gd  plan2  H22  0.020

