#
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
PSU      PSU 'Pseudouridine                       ' RNA                29  20 .
2009-11-14 .
;
Copy of CCP4 Monomer Library entry with added H2O*
;
#
data_comp_PSU
#
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
 PSU           P      P    P         .
 PSU           O1P    O    OP        .
 PSU           O2P    O    OP        .
 PSU           O5*    O    O2        .
 PSU           C5*    C    CH2       .
 PSU           H5*1   H    HCH2      .
 PSU           H5*2   H    HCH2      .
 PSU           C4*    C    CH1       .
 PSU           H4*    H    HCH1      .
 PSU           O4*    O    O2        .
 PSU           C1*    C    CH1       .
 PSU           H1*    H    HCH1      .
 PSU           C5     C    CR6       .
 PSU           C4     C    CR6       .
 PSU           O4     O    O         .
 PSU           N3     N    NR16      .
 PSU           HN3    H    HNR6      .
 PSU           C2     C    CR6       .
 PSU           O2     O    O         .
 PSU           N1     N    NR16      .
 PSU           HN1    H    HNR6      .
 PSU           C6     C    CR16      .
 PSU           H6     H    HCR6      .
 PSU           C2*    C    CH1       .
 PSU           H2*    H    HCH1      .
 PSU           O2*    O    O         .
 PSU           HO2*   H    HOH1      .
 PSU           C3*    C    CH1       .
 PSU           H3*    H    HCH1      .
 PSU           O3*    O    O         .
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
 PSU      O1P    P         coval       1.480    0.020
 PSU      O2P    P         coval       1.480    0.020
 PSU      O5*    P         coval       1.610    0.020
 PSU      C5*    O5*       coval       1.410    0.020
 PSU      C4*    C5*       coval       1.524    0.020
 PSU      O4*    C4*       coval       1.410    0.020
 PSU      C1*    O4*       coval       1.410    0.020
 PSU      C5     C1*       coval       1.500    0.020
 PSU      C4     C5        coval       1.390    0.020
 PSU      O4     C4        coval       1.230    0.020
 PSU      N3     C4        coval       1.380    0.020
 PSU      C2     N3        coval       1.380    0.020
 PSU      O2     C2        coval       1.230    0.020
 PSU      N1     C2        coval       1.380    0.020
 PSU      C6     N1        coval       1.350    0.020
 PSU      C2*    C1*       coval       1.524    0.020
 PSU      O2*    C2*       coval       1.410    0.020
 PSU      O2*    HO2*      coval       0.980    0.020
 PSU      C3*    C4*       coval       1.524    0.020
 PSU      O3*    C3*       coval       1.410    0.020
 PSU      H5*1   C5*       coval       1.090    0.020
 PSU      H5*2   C5*       coval       1.090    0.020
 PSU      H4*    C4*       coval       1.090    0.020
 PSU      H1*    C1*       coval       1.090    0.020
 PSU      HN3    N3        coval       1.040    0.020
 PSU      HN1    N1        coval       1.040    0.020
 PSU      H6     C6        coval       1.090    0.020
 PSU      H2*    C2*       coval       1.090    0.020
 PSU      H3*    C3*       coval       1.090    0.020
 PSU      C5     C6        coval       1.390    0.020
 PSU      C2*    C3*       coval       1.524    0.020
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
 PSU      O1P    P      O2P     119.900    3.000
 PSU      O2P    P      O5*     108.200    3.000
 PSU      P      O5*    C5*     120.500    3.000
 PSU      O5*    C5*    H5*1    109.470    3.000
 PSU      O5*    C5*    H5*2    109.470    3.000
 PSU      O5*    C5*    C4*     109.470    3.000
 PSU      H5*1   C5*    H5*2    107.900    3.000
 PSU      H5*2   C5*    C4*     109.470    3.000
 PSU      C5*    C4*    H4*     108.340    3.000
 PSU      C5*    C4*    O4*     109.470    3.000
 PSU      C5*    C4*    C3*     111.000    3.000
 PSU      H4*    C4*    O4*     109.470    3.000
 PSU      O4*    C4*    C3*     109.470    3.000
 PSU      C4*    O4*    C1*     111.800    3.000
 PSU      O4*    C1*    H1*     109.470    3.000
 PSU      O4*    C1*    C5      109.470    3.000
 PSU      O4*    C1*    C2*     109.470    3.000
 PSU      H1*    C1*    C5      109.470    3.000
 PSU      C5     C1*    C2*     109.470    3.000
 PSU      C1*    C5     C4      120.000    3.000
 PSU      C1*    C5     C6      120.000    3.000
 PSU      C4     C5     C6      120.000    3.000
 PSU      C5     C4     O4      120.000    3.000
 PSU      C5     C4     N3      120.000    3.000
 PSU      O4     C4     N3      120.000    3.000
 PSU      C4     N3     HN3     120.000    3.000
 PSU      C4     N3     C2      120.000    3.000
 PSU      HN3    N3     C2      120.000    3.000
 PSU      N3     C2     O2      120.000    3.000
 PSU      N3     C2     N1      120.000    3.000
 PSU      O2     C2     N1      120.000    3.000
 PSU      C2     N1     HN1     120.000    3.000
 PSU      C2     N1     C6      120.000    3.000
 PSU      HN1    N1     C6      120.000    3.000
 PSU      N1     C6     H6      120.000    3.000
 PSU      N1     C6     C5      120.000    3.000
 PSU      H6     C6     C5      120.000    3.000
 PSU      C1*    C2*    H2*     108.340    3.000
 PSU      C1*    C2*    O2*     109.470    3.000
 PSU      C1*    C2*    C3*     111.000    3.000
 PSU      H2*    C2*    O2*     109.470    3.000
 PSU      H2*    C2*    C3*     108.340    3.000
 PSU      O2*    C2*    C3*     109.470    3.000
 PSU      C2*    O2*    HO2*    109.000    3.000
 PSU      C4*    C3*    H3*     108.340    3.000
 PSU      C4*    C3*    O3*     109.470    3.000
 PSU      C4*    C3*    C2*     111.000    3.000
 PSU      H3*    C3*    O3*     109.470    3.000
 PSU      H3*    C3*    C2*     108.340    3.000
 PSU      O3*    C3*    C2*     109.470    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
 PSU      beta     P      O5*    C5*    C4*      137.000   20.000   1
 PSU      gamma    O5*    C5*    C4*    C3*        7.000   20.000   1
 PSU      nu4      C5*    C4*    O4*    C1*      150.000   20.000   1
 PSU      nu0      C4*    O4*    C1*    C2*        0.000   20.000   1
 PSU      chi      O4*    C1*    C5     C4      -160.000   20.000   1
 PSU      CONST_01 C1*    C5     C4     N3       180.000    0.000   0
 PSU      CONST_02 C5     C4     N3     C2         0.000    0.000   0
 PSU      CONST_03 C4     N3     C2     N1         0.000    0.000   0
 PSU      CONST_04 N3     C2     N1     C6         0.000    0.000   0
 PSU      CONST_05 C2     N1     C6     C5         0.000    0.000   0
 PSU      nu1      O4*    C1*    C2*    O2*       90.000   20.000   1
 PSU      delta    C5*    C4*    C3*    O3*       80.000   20.000   1
 PSU      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
 PSU      chir_01  C4*    C5*    O4*    C3*       negativ
 PSU      chir_02  C3*    C4*    O3*    C2*       negativ
 PSU      chir_03  C2*    C3*    O2*    C1*       negativ
 PSU      chir_04  C1*    O4*    C2*    C5        positiv
 PSU      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
 PSU      plan1     N1        0.020
 PSU      plan1     C2        0.020
 PSU      plan1     N3        0.020
 PSU      plan1     C4        0.020
 PSU      plan1     C5        0.020
 PSU      plan1     C6        0.020
 PSU      plan1     O2        0.020
 PSU      plan1     O4        0.020
 PSU      plan1     C1*       0.020
