#
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
 LEU LEU 'LEUCINE                             ' L-peptide 19 8 . 2009-08-12 2017-03-26
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
Made side chain chiral negativ (not both)
;
#
data_comp_LEU
#
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
 LEU           N      N    NH1      -0.204
 LEU           H      H    HNH1      0.204
 LEU           CA     C    CH1       0.058
 LEU           HA     H    HCH1      0.046
 LEU           CB     C    CH2      -0.076
 LEU           HB1    H    HCH2      0.038
 LEU           HB2    H    HCH2      0.038
 LEU           CG     C    CH1      -0.038
 LEU           HG     H    HCH1      0.038
 LEU           CD1    C    CH3      -0.114
 LEU           HD11   H    HCH3      0.038
 LEU           HD12   H    HCH3      0.038
 LEU           HD13   H    HCH3      0.038
 LEU           CD2    C    CH3      -0.114
 LEU           HD21   H    HCH3      0.038
 LEU           HD22   H    HCH3      0.038
 LEU           HD23   H    HCH3      0.038
 LEU           C      C    C         0.318
 LEU           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
 LEU      N      n/a    CA     START
 LEU      H      N      .      .
 LEU      CA     N      C      .
 LEU      HA     CA     .      .
 LEU      CB     CA     CG     .
 LEU      HB1    CB     .      .
 LEU      HB2    CB     .      .
 LEU      CG     CB     CD2    .
 LEU      HG     CG     .      .
 LEU      CD1    CG     HD13   .
 LEU      HD11   CD1    .      .
 LEU      HD12   CD1    .      .
 LEU      HD13   CD1    .      .
 LEU      CD2    CG     HD23   .
 LEU      HD21   CD2    .      .
 LEU      HD22   CD2    .      .
 LEU      HD23   CD2    .      .
 LEU      C      CA     .      END
 LEU      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
 LEU      N      H         coval       0.860    0.020    1.020
 LEU      N      CA        coval       1.458    0.019    1.458
 LEU      CA     HA        coval       0.970    0.020    1.090
 LEU      CA     CB        coval       1.530    0.020    1.530
 LEU      CB     HB1       coval       0.970    0.020    1.090
 LEU      CB     HB2       coval       0.970    0.020    1.090
 LEU      CB     CG        coval       1.530    0.020    1.530
 LEU      CG     HG        coval       0.970    0.020    1.090
 LEU      CG     CD1       coval       1.521    0.033    1.521
 LEU      CD1    HD11      coval       0.970    0.020    1.090
 LEU      CD1    HD12      coval       0.970    0.020    1.090
 LEU      CD1    HD13      coval       0.970    0.020    1.090
 LEU      CG     CD2       coval       1.521    0.033    1.521
 LEU      CD2    HD21      coval       0.970    0.020    1.090
 LEU      CD2    HD22      coval       0.970    0.020    1.090
 LEU      CD2    HD23      coval       0.970    0.020    1.090
 LEU      CA     C         coval       1.525    0.021    1.525
 LEU      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
 LEU      H      N      CA      114.000    3.000
 LEU      HA     CA     CB      109.000    3.000
 LEU      CB     CA     C       110.100    1.900
 LEU      HA     CA     C       109.000    3.000
 LEU      N      CA     HA      110.000    3.000
 LEU      N      CA     CB      110.500    1.700
 LEU      HB1    CB     HB2     110.000    3.000
 LEU      HB2    CB     CG      108.000    3.000
 LEU      HB1    CB     CG      108.000    3.000
 LEU      CA     CB     HB1     109.000    3.000
 LEU      CA     CB     HB2     109.000    3.000
 LEU      CA     CB     CG      116.300    3.500
 LEU      HG     CG     CD1     108.000    3.000
 LEU      CD1    CG     CD2     110.800    2.200
 LEU      HG     CG     CD2     108.000    3.000
 LEU      CB     CG     HG      109.000    3.000
 LEU      CB     CG     CD1     110.700    3.000
 LEU      HD11   CD1    HD12    110.000    3.000
 LEU      HD12   CD1    HD13    110.000    3.000
 LEU      HD11   CD1    HD13    110.000    3.000
 LEU      CG     CD1    HD11    109.000    3.000
 LEU      CG     CD1    HD12    109.000    3.000
 LEU      CG     CD1    HD13    109.000    3.000
 LEU      CB     CG     CD2     110.700    3.000
 LEU      HD21   CD2    HD22    110.000    3.000
 LEU      HD22   CD2    HD23    110.000    3.000
 LEU      HD21   CD2    HD23    110.000    3.000
 LEU      CG     CD2    HD21    109.000    3.000
 LEU      CG     CD2    HD22    109.000    3.000
 LEU      CG     CD2    HD23    109.000    3.000
 LEU      N      CA     C       111.000    2.800
 LEU      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
 LEU      chi1     N      CA     CB     CG       180.000   15.000   3
 LEU      chi2     CA     CB     CG     CD1      180.000   15.000   3
 LEU      hh1      CB     CG     CD1    HD13      60.000   30.000   3
 LEU      hh2      CB     CG     CD2    HD23      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
 LEU      chir_01  CA     N      CB     C         negativ
 LEU      chir_02  CG     CB     CD1    CD2       negativ
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 LEU
;
tor_ids = chi1 chi2 hh1 hh2
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG CD1
rotamer {
 id = pp
 frequency_annotation = "<1%"
 frequency = 0.0045
 angles = 61.4 83.1 60 60
}
rotamer {
 id = pt
 frequency_annotation = "<1%"
 frequency = 0.0033
 angles = 72.7 164.8 60 60
}
rotamer {
 id = tt
 frequency = 0.0137
 angles = -172.5 153.4 60 60
}
rotamer {
 id = tp
 frequency = 0.3017
 angles = -177.3 62.6 60 60
}
rotamer {
 id = tm
 frequency_annotation = "<1%"
 frequency = 0.0013
 angles = -171.8 -75.0 60 60
}
rotamer {
 id = mm
 frequency_annotation = "<1%"
 frequency = 0.0042
 angles = -82.8 -63.9 60 60
}
rotamer {
 id = mt
 frequency = 0.6448
 angles = -65.8 174.3 60 60
}
rotamer {
 id = mp
 frequency = 0.0235
 angles = -77.4 71.5 60 60
}
;
