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#
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
ALA ALA 'ALANINE ' L-peptide 10 5 .
#
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
ALA N H single 0.860 0.020
ALA N CA single 1.458 0.019
ALA CA HA single 0.980 0.020
ALA CA CB single 1.521 0.020
ALA CB HB1 single 0.960 0.020
ALA CB HB2 single 0.960 0.020
ALA CB HB3 single 0.960 0.020
ALA CA C single 1.525 0.021
ALA C O deloc 1.231 0.020
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 111.200 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
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