#
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
 ALA ALA Alanine L-peptide 10 5 . 2009-08-12 2012-12-06
;
Copy of CCP4 Monomer Library entry.  eLBOW added bond orders.
Added neutron distances
;
#
data_comp_ALA
#
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
 ALA           N      N    NH1      -0.204
 ALA           H      H    HNH1      0.204
 ALA           CA     C    CH1       0.058
 ALA           HA     H    HCH1      0.046
 ALA           CB     C    CH3      -0.120
 ALA           HB1    H    HCH3      0.040
 ALA           HB2    H    HCH3      0.040
 ALA           HB3    H    HCH3      0.040
 ALA           C      C    C         0.318
 ALA           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
 ALA      N      n/a    CA     START
 ALA      H      N      .      .
 ALA      CA     N      C      .
 ALA      HA     CA     .      .
 ALA      CB     CA     HB3    .
 ALA      HB1    CB     .      .
 ALA      HB2    CB     .      .
 ALA      HB3    CB     .      .
 ALA      C      CA     .      END
 ALA      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
 ALA      N      H         single      0.860    0.020    1.020
 ALA      N      CA        single      1.458    0.019    1.458
 ALA      CA     HA        single      0.970    0.020    1.090
 ALA      CA     CB        single      1.521    0.033    1.521
 ALA      CB     HB1       single      0.970    0.020    1.090
 ALA      CB     HB2       single      0.970    0.020    1.090
 ALA      CB     HB3       single      0.970    0.020    1.090
 ALA      CA     C         single      1.525    0.021    1.525
 ALA      C      O         double      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
 ALA      H      N      CA      114.000    3.000
 ALA      HA     CA     CB      109.000    3.000
 ALA      CB     CA     C       110.500    1.500
 ALA      HA     CA     C       109.000    3.000
 ALA      N      CA     HA      110.000    3.000
 ALA      N      CA     CB      110.400    1.500
 ALA      HB1    CB     HB2     110.000    3.000
 ALA      HB2    CB     HB3     110.000    3.000
 ALA      HB1    CB     HB3     110.000    3.000
 ALA      CA     CB     HB1     109.000    3.000
 ALA      CA     CB     HB2     109.000    3.000
 ALA      CA     CB     HB3     109.000    3.000
 ALA      N      CA     C       111.000    2.800
 ALA      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
 ALA      hh1      N      CA     CB     HB3       60.000   15.000   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
 ALA      chir_01  CA     N      CB     C         negativ
