#
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
 GLY GLY 'GLYCINE                             ' L-peptide 7 4 . 2009-08-12 2012-12-06
;
Copy of CCP4 Monomer Library entry.
Added neutron distances
;
#
data_comp_GLY
#
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
 GLY           N      N    NH1      -0.204
 GLY           H      H    HNH1      0.204
 GLY           CA     C    CH2       0.002
 GLY           HA1    H    HCH2      0.051
 GLY           HA2    H    HCH2      0.051
 GLY           C      C    C         0.318
 GLY           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
 GLY      N      n/a    CA     START
 GLY      H      N      .      .
 GLY      CA     N      C      .
 GLY      HA1    CA     .      .
 GLY      HA2    CA     .      .
 GLY      C      CA     .      END
 GLY      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
 GLY      N      H         coval       0.860    0.020    1.020
 GLY      N      CA        coval       1.451    0.016    1.451
 GLY      CA     HA1       coval       0.970    0.020    1.090
 GLY      CA     HA2       coval       0.970    0.020    1.090
 GLY      CA     C         coval       1.516    0.018    1.516
 GLY      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
 GLY      H      N      CA      114.000    3.000
 GLY      HA1    CA     HA2     109.000    3.000
 GLY      HA2    CA     C       109.000    3.000
 GLY      HA1    CA     C       109.000    3.000
 GLY      N      CA     HA1     110.000    3.000
 GLY      N      CA     HA2     110.000    3.000
 GLY      N      CA     C       113.300    2.900
 GLY      CA     C      O       120.800    2.100
