#
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
 VAL VAL 'VALINE                              ' L-peptide 16 7 . 2009-08-12 2012-12-06
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
;
#
data_comp_VAL
#
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
 VAL           N      N    NH1      -0.204
 VAL           H      H    HNH1      0.204
 VAL           CA     C    CH1       0.058
 VAL           HA     H    HCH1      0.046
 VAL           CB     C    CH1      -0.038
 VAL           HB     H    HCH1      0.038
 VAL           CG1    C    CH3      -0.114
 VAL           HG11   H    HCH3      0.038
 VAL           HG12   H    HCH3      0.038
 VAL           HG13   H    HCH3      0.038
 VAL           CG2    C    CH3      -0.114
 VAL           HG21   H    HCH3      0.038
 VAL           HG22   H    HCH3      0.038
 VAL           HG23   H    HCH3      0.038
 VAL           C      C    C         0.318
 VAL           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
 VAL      N      n/a    CA     START
 VAL      H      N      .      .
 VAL      CA     N      C      .
 VAL      HA     CA     .      .
 VAL      CB     CA     CG2    .
 VAL      HB     CB     .      .
 VAL      CG1    CB     HG13   .
 VAL      HG11   CG1    .      .
 VAL      HG12   CG1    .      .
 VAL      HG13   CG1    .      .
 VAL      CG2    CB     HG23   .
 VAL      HG21   CG2    .      .
 VAL      HG22   CG2    .      .
 VAL      HG23   CG2    .      .
 VAL      C      CA     .      END
 VAL      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
 VAL      N      H         coval       0.860    0.020    1.020
 VAL      N      CA        coval       1.458    0.019    1.458
 VAL      CA     HA        coval       0.970    0.020    1.090
 VAL      CA     CB        coval       1.540    0.027    1.540
 VAL      CB     HB        coval       0.970    0.020    1.090
 VAL      CB     CG1       coval       1.521    0.033    1.521
 VAL      CG1    HG11      coval       0.970    0.020    1.090
 VAL      CG1    HG12      coval       0.970    0.020    1.090
 VAL      CG1    HG13      coval       0.970    0.020    1.090
 VAL      CB     CG2       coval       1.521    0.033    1.521
 VAL      CG2    HG21      coval       0.970    0.020    1.090
 VAL      CG2    HG22      coval       0.970    0.020    1.090
 VAL      CG2    HG23      coval       0.970    0.020    1.090
 VAL      CA     C         coval       1.525    0.021    1.525
 VAL      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
 VAL      H      N      CA      114.000    3.000
 VAL      HA     CA     CB      109.000    3.000
 VAL      CB     CA     C       111.400    1.900
 VAL      HA     CA     C       109.000    3.000
 VAL      N      CA     HA      110.000    3.000
 VAL      N      CA     CB      111.500    1.700
 VAL      HB     CB     CG1     108.000    3.000
 VAL      CG1    CB     CG2     110.800    2.200
 VAL      HB     CB     CG2     108.000    3.000
 VAL      CA     CB     HB      109.000    3.000
 VAL      CA     CB     CG1     110.400    1.700
 VAL      HG11   CG1    HG12    110.000    3.000
 VAL      HG12   CG1    HG13    110.000    3.000
 VAL      HG11   CG1    HG13    110.000    3.000
 VAL      CB     CG1    HG11    109.000    3.000
 VAL      CB     CG1    HG12    109.000    3.000
 VAL      CB     CG1    HG13    109.000    3.000
 VAL      CA     CB     CG2     110.400    1.700
 VAL      HG21   CG2    HG22    110.000    3.000
 VAL      HG22   CG2    HG23    110.000    3.000
 VAL      HG21   CG2    HG23    110.000    3.000
 VAL      CB     CG2    HG21    109.000    3.000
 VAL      CB     CG2    HG22    109.000    3.000
 VAL      CB     CG2    HG23    109.000    3.000
 VAL      N      CA     C       111.000    2.800
 VAL      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
 VAL      chi1     N      CA     CB     CG1      180.000   15.000   3
 VAL      hh1      CA     CB     CG1    HG13      60.000   30.000   2
 VAL      hh2      CA     CB     CG2    HG23      60.000   30.000   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
 VAL      chir_01  CA     N      CB     C         negativ
 VAL      chir_02  CB     CA     CG1    CG2       negativ
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 VAL
;
tor_ids = chi1 hh1 hh2
tor_atom_ids = chi1 N CA CB CG1
rotamer {
 id = p
 frequency = 0.0619
 angles = 64.9 60 60
}
rotamer {
 id = t
 frequency = 0.7560
 angles = 175.7 60 60
}
rotamer {
 id = m
 frequency = 0.1791
 angles = -61.9 60 60
}
;
