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
  U  U  'Uridine                             '  RNA  30  20  .  2016-03-23  2016-03-23  
;
Added neutron distances
;

data_comp_U
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
  U  P     P  P      0.714
  U  O1P   O  OP    -0.340
  U  O2P   O  OP    -0.340
  U  O5*   O  OC2   -0.267
  U  C5*   C  CH2    0.066
  U  H5*1  H  HCH2   0.005
  U  H5*2  H  HCH2   0.005
  U  C4*   C  CH1    0.084
  U  H4*   H  HCH1   0.010
  U  O4*   O  O2    -0.193
  U  C1*   C  CH1    0.245
  U  H1*   H  HCH1   0.005
  U  N1    N  NR6   -0.283
  U  C2    C  CR6    0.448
  U  O2    O  O     -0.247
  U  N3    N  NR16  -0.379
  U  H3    H  HNR6   0.173
  U  C4    C  CR6    0.286
  U  O4    O  O     -0.197
  U  C5    C  CR16  -0.122
  U  H5    H  HCR6   0.020
  U  C6    C  CR16   0.168
  U  H6    H  HCR6   0.020
  U  C2*   C  CH1   -0.043
  U  H2*   H  HCH1   0.010
  U  O2*   O  OH1   -0.256
  U  HO2*  H  HOH1   0.010
  U  C3*   C  CH1    0.081
  U  H3*   H  HCH1   0.005
  U  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
  U  P     n/a  O5*   START
  U  O1P   P    .     .
  U  O2P   P    .     .
  U  O5*   P    C5*   .
  U  C5*   O5*  C4*   .
  U  H5*1  C5*  .     .
  U  H5*2  C5*  .     .
  U  C4*   C5*  C3*   .
  U  H4*   C4*  .     .
  U  O4*   C4*  C1*   .
  U  C1*   O4*  C2*   .
  U  H1*   C1*  .     .
  U  N1    C1*  C2    .
  U  C2    N1   N3    .
  U  O2    C2   .     .
  U  N3    C2   C4    .
  U  H3    N3   .     .
  U  C4    N3   C5    .
  U  O4    C4   .     .
  U  C5    C4   C6    .
  U  H5    C5   .     .
  U  C6    C5   H6    .
  U  H6    C6   .     .
  U  C2*   C1*  O2*   .
  U  H2*   C2*  .     .
  U  O2*   C2*  HO2*  .
  U  HO2*  O2*  .     .
  U  C3*   C4*  O3*   .
  U  H3*   C3*  .     .
  U  O3*   C3*  .     END
  U  C2*   C3*  .     ADD
  U  C6    N1   .     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
  U  P    O5*   coval  1.593  0.020  1.593
  U  P    O1P   coval  1.485  0.020  1.485
  U  P    O2P   coval  1.485  0.020  1.485
  U  C1*  C2*   coval  1.529  0.020  1.529
  U  C2*  C3*   coval  1.526  0.020  1.526
  U  C3*  C4*   coval  1.520  0.020  1.520
  U  C3*  O3*   coval  1.415  0.020  1.415
  U  C4*  C5*   coval  1.506  0.020  1.506
  U  C4*  O4*   coval  1.449  0.020  1.449
  U  O4*  C1*   coval  1.412  0.020  1.412
  U  C5*  O5*   coval  1.427  0.020  1.427
  U  C2*  O2*   coval  1.421  0.020  1.421
  U  C5*  H5*1  coval  0.970  0.020  1.090
  U  C5*  H5*2  coval  0.970  0.020  1.090
  U  C4*  H4*   coval  0.970  0.020  1.090
  U  C1*  H1*   coval  0.970  0.020  1.090
  U  C2*  H2*   coval  0.970  0.020  1.090
  U  O2*  HO2*  coval  0.840  0.020  0.980
  U  C3*  H3*   coval  0.970  0.020  1.090
  U  N1   C2    coval  1.381  0.020  1.381
  U  C2   N3    coval  1.373  0.020  1.373
  U  N3   C4    coval  1.380  0.020  1.380
  U  C4   C5    coval  1.431  0.020  1.431
  U  C5   C6    coval  1.337  0.020  1.337
  U  C6   N1    coval  1.375  0.020  1.375
  U  C2   O2    coval  1.219  0.020  1.219
  U  C4   O4    coval  1.232  0.020  1.232
  U  N1   C1*   coval  1.478  0.020  1.478
  U  N3   H3    coval  0.860  0.020  1.020
  U  C5   H5    coval  0.930  0.020  1.080
  U  C6   H6    coval  0.930  0.020  1.080

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
  U  C6    N1   C2    121.000  3.000
  U  C1*   N1   C2    117.700  3.000
  U  C1*   N1   C6    121.200  3.000
  U  N1    C2   N3    114.900  3.000
  U  C2    N3   C4    127.000  3.000
  U  N3    C4   C5    114.600  3.000
  U  C4    C5   C6    119.700  3.000
  U  C5    C6   N1    122.700  3.000
  U  N1    C2   O2    122.800  3.000
  U  N3    C2   O2    122.200  3.000
  U  N3    C4   O4    119.400  3.000
  U  C5    C4   O4    125.900  3.000
  U  N1    C1*  O4*   108.500  3.000
  U  N1    C1*  C2*   112.400  3.000
  U  C2    N3   H3    116.500  3.000
  U  C4    N3   H3    116.500  3.000
  U  C4    C5   H5    121.200  3.000
  U  C6    C5   H5    121.200  3.000
  U  C5    C6   H6    118.600  3.000
  U  N1    C6   H6    118.600  3.000
  U  O4*   C1*  C2*   107.400  3.000
  U  C1*   C2*  C3*   101.300  3.000
  U  C2*   C3*  C4*   102.300  3.000
  U  C2*   C3*  O3*   113.800  3.000
  U  O3*   C3*  C4*   112.500  3.000
  U  C3*   C4*  C5*   116.000  3.000
  U  C3*   C4*  O4*   104.200  3.000
  U  O4*   C4*  C5*   109.500  3.000
  U  C4*   O4*  C1*   110.000  3.000
  U  C4*   C5*  O5*   110.500  3.000
  U  C5*   O5*  P     120.900  3.000
  U  O5*   P    O1P   110.700  3.000
  U  O1P   P    O2P   119.600  3.000
  U  O5*   P    O2P   110.700  3.000
  U  C1*   C2*  O2*   108.200  3.000
  U  O2*   C2*  C3*   109.800  3.000
  U  O5*   C5*  H5*1  109.000  3.000
  U  O5*   C5*  H5*2  109.000  3.000
  U  C4*   C5*  H5*1  109.000  3.000
  U  C4*   C5*  H5*2  109.000  3.000
  U  H5*1  C5*  H5*2  109.000  3.000
  U  C5*   C4*  H4*   109.000  3.000
  U  O4*   C4*  H4*   109.000  3.000
  U  C3*   C4*  H4*   109.000  3.000
  U  O4*   C1*  H1*   109.000  3.000
  U  C2*   C1*  H1*   109.000  3.000
  U  N1    C1*  H1*   109.000  3.000
  U  C1*   C2*  H2*   109.000  3.000
  U  O2*   C2*  H2*   109.000  3.000
  U  C2*   O2*  HO2*  109.000  3.000
  U  C4*   C3*  H3*   109.000  3.000
  U  C3*   C2*  H2*   109.000  3.000
  U  C2*   C3*  H3*   109.000  3.000
  U  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
  U  beta      P    O5*  C5*  C4*    175.000  13.000  3
  U  gamma     O5*  C5*  C4*  C3*    180.000   6.400  3
  U  delta     C5*  C4*  C3*  O3*     81.842   5.200  3
  U  nu0       C4*  O4*  C1*  C2*      3.882   5.000  3
  U  nu1       O4*  C1*  C2*  C3*    -25.595   3.800  3
  U  nu2       C1*  C2*  C3*  C4*     36.345   3.100  1
  U  nu3       C2*  C3*  C4*  O4*    -35.148   4.000  1
  U  nu4       C3*  C4*  O4*  C1*     19.815   5.200  3
  U  chi       O4*  C1*  N1   C2    -123.000  24.300  2
  U  CONST_01  C1*  N1   C2   N3     180.000   0.000  0
  U  CONST_02  N1   C2   N3   C4       0.000   0.000  0
  U  CONST_03  C2   N3   C4   C5       0.000   0.000  0
  U  CONST_04  N3   C4   C5   C6       0.000   0.000  0
  U  CONST_05  C4   C5   C6   N1       0.000   0.000  0
  U  hh1       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
  U  chir_01  C3*  C2*  O3*  C4*  positiv
  U  chir_02  C4*  C3*  O4*  C5*  positiv
  U  chir_03  C1*  N1   O4*  C2*  positiv
  U  chir_04  C2*  C1*  O2*  C3*  positiv
  U  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
  U  plan  N1   0.020
  U  plan  C2   0.020
  U  plan  O2   0.020
  U  plan  N3   0.020
  U  plan  C4   0.020
  U  plan  O4   0.020
  U  plan  C5   0.020
  U  plan  C6   0.020
  U  plan  C1*  0.020
  U  plan  H3   0.020
  U  plan  H5   0.020
  U  plan  H6   0.020

