#
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
 THR THR 'THREONINE                           ' L-peptide 14 7 . 2009-08-12 2012-12-06
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
;
#
data_comp_THR
#
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
 THR           N      N    NH1      -0.204
 THR           H      H    HNH1      0.204
 THR           CA     C    CH1       0.058
 THR           HA     H    HCH1      0.046
 THR           CB     C    CH1       0.089
 THR           HB     H    HCH1      0.050
 THR           OG1    O    OH1      -0.441
 THR           HG1    H    HOH1      0.302
 THR           CG2    C    CH3      -0.120
 THR           HG21   H    HCH3      0.040
 THR           HG22   H    HCH3      0.040
 THR           HG23   H    HCH3      0.040
 THR           C      C    C         0.318
 THR           O      O    O        -0.422
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
 THR      N      n/a    CA     START
 THR      H      N      .      .
 THR      CA     N      C      .
 THR      HA     CA     .      .
 THR      CB     CA     CG2    .
 THR      HB     CB     .      .
 THR      OG1    CB     HG1    .
 THR      HG1    OG1    .      .
 THR      CG2    CB     HG23   .
 THR      HG21   CG2    .      .
 THR      HG22   CG2    .      .
 THR      HG23   CG2    .      .
 THR      C      CA     .      END
 THR      O      C      .      .
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
 THR      N      H         coval       0.860    0.020    1.020
 THR      N      CA        coval       1.458    0.019    1.458
 THR      CA     HA        coval       0.970    0.020    1.090
 THR      CA     CB        coval       1.540    0.027    1.540
 THR      CB     HB        coval       0.970    0.020    1.090
 THR      CB     OG1       coval       1.433    0.016    1.433
 THR      OG1    HG1       coval       0.840    0.020    0.980
 THR      CB     CG2       coval       1.521    0.033    1.521
 THR      CG2    HG21      coval       0.970    0.020    1.090
 THR      CG2    HG22      coval       0.970    0.020    1.090
 THR      CG2    HG23      coval       0.970    0.020    1.090
 THR      CA     C         coval       1.525    0.021    1.525
 THR      C      O         coval       1.231    0.020    1.231
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
 THR      H      N      CA      114.000    3.000
 THR      HA     CA     CB      109.000    3.000
 THR      CB     CA     C       109.100    2.200
 THR      HA     CA     C       109.000    3.000
 THR      N      CA     HA      110.000    3.000
 THR      N      CA     CB      111.500    1.700
 THR      HB     CB     OG1     109.000    3.000
 THR      OG1    CB     CG2     109.300    2.000
 THR      HB     CB     CG2     108.000    3.000
 THR      CA     CB     HB      109.000    3.000
 THR      CA     CB     OG1     109.600    1.500
 THR      CB     OG1    HG1     110.000    3.000
 THR      CA     CB     CG2     110.500    1.700
 THR      HG21   CG2    HG22    109.000    3.000
 THR      HG22   CG2    HG23    109.000    3.000
 THR      HG21   CG2    HG23    109.000    3.000
 THR      CB     CG2    HG21    110.000    3.000
 THR      CB     CG2    HG22    110.000    3.000
 THR      CB     CG2    HG23    110.000    3.000
 THR      N      CA     C       111.000    2.800
 THR      CA     C      O       120.800    1.700
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
 THR      chi1     N      CA     CB     OG1      180.000   15.000   3
 THR      hh1      CA     CB     OG1    HG1      180.000   30.000   3
 THR      hh2      CA     CB     CG2    HG23      60.000   30.000   3
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
 THR      chir_01  CA     N      CB     C         negativ
 THR      chir_02  CB     CA     OG1    CG2       positiv
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 THR
;
tor_ids = chi1 hh1 hh2
tor_atom_ids = chi1 N CA CB OG1
rotamer {
 id = p
 frequency = 0.4812
 angles = 61.4 180 60
}
rotamer {
 id = t
 frequency = 0.0696
 angles = -172.7 180 60
}
rotamer {
 id = m
 frequency = 0.4461
 angles = -60.1 180 60
}
;
