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 peptide 13 6 .

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.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
ALA N N NT3 1 2.474 26.375 12.879
ALA CA C CH1 0 1.190 26.935 13.368
ALA C C C 0 1.429 28.314 13.990
ALA O O O 0 2.253 28.383 14.929
ALA CB C CH3 0 0.557 25.983 14.359
ALA OXT O OC -1 0.782 29.274 13.516
ALA H H H 0 3.050 26.285 13.567
ALA H2 H H 0 2.832 26.925 12.260
ALA H3 H H 0 2.330 25.565 12.507
ALA HA H H 0 0.581 27.046 12.587
ALA HB3 H H 0 -0.324 26.308 14.608
ALA HB2 H H 0 1.113 25.921 15.155
ALA HB1 H H 0 0.472 25.102 13.958

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 H2 N . .
ALA H3 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 . .
ALA OXT C . .

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
ALA N N(CCCH)(H)3
ALA CA C(CH3)(NH3)(COO)(H)
ALA C C(CCHN)(O)2
ALA O O(CCO)
ALA CB C(CCHN)(H)3
ALA OXT O(CCO)
ALA H H(NCHH)
ALA H2 H(NCHH)
ALA H3 H(NCHH)
ALA HA H(CCCN)
ALA HB3 H(CCHH)
ALA HB2 H(CCHH)
ALA HB1 H(CCHH)

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.aromatic
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
ALA N CA SINGLE n 1.483 0.0100 1.483 0.0100
ALA CA C SINGLE n 1.531 0.0100 1.531 0.0100
ALA CA CB SINGLE n 1.513 0.0158 1.513 0.0158
ALA C O DOUBLE n 1.251 0.0183 1.251 0.0183
ALA C OXT SINGLE n 1.251 0.0183 1.251 0.0183
ALA N H SINGLE n 1.018 0.0520 0.902 0.0102
ALA N H2 SINGLE n 1.018 0.0520 0.902 0.0102
ALA N H3 SINGLE n 1.018 0.0520 0.902 0.0102
ALA CA HA SINGLE n 1.092 0.0100 0.997 0.0200
ALA CB HB3 SINGLE n 1.092 0.0100 0.972 0.0148
ALA CB HB2 SINGLE n 1.092 0.0100 0.972 0.0148
ALA CB HB1 SINGLE n 1.092 0.0100 0.972 0.0148

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 CA N H 109.611 2.03
ALA CA N H2 109.611 2.03
ALA CA N H3 109.611 2.03
ALA H N H2 109.032 3.00
ALA H N H3 109.032 3.00
ALA H2 N H3 109.032 3.00
ALA N CA C 109.720 1.50
ALA N CA CB 109.927 1.50
ALA N CA HA 108.247 1.50
ALA C CA CB 111.515 1.50
ALA C CA HA 108.267 1.50
ALA CB CA HA 109.172 1.57
ALA CA C O 117.191 2.33
ALA CA C OXT 117.191 2.33
ALA O C OXT 125.618 1.50
ALA CA CB HB3 109.742 1.50
ALA CA CB HB2 109.742 1.50
ALA CA CB HB1 109.742 1.50
ALA HB3 CB HB2 109.365 1.60
ALA HB3 CB HB1 109.365 1.60
ALA HB2 CB HB1 109.365 1.60

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 180.000 10.0 3
ALA sp3_sp3_1 C CA N H 180.000 10.0 3
ALA sp2_sp3_1 O C CA N 0.000 10.0 6

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_1 CA N C CB positive

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
ALA plan-1 C 0.020
ALA plan-1 CA 0.020
ALA plan-1 O 0.020
ALA plan-1 OXT 0.020

loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
ALA SMILES ACDLabs 10.04 O=C(O)C(N)C
ALA SMILES_CANONICAL CACTVS 3.341 C[C@H](N)C(O)=O
ALA SMILES CACTVS 3.341 C[CH](N)C(O)=O
ALA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)O)N
ALA SMILES "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)N
ALA InChI InChI 1.03 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
ALA InChIKey InChI 1.03 QNAYBMKLOCPYGJ-REOHCLBHSA-N

loop_
_pdbx_chem_comp_description_generator.comp_id
_pdbx_chem_comp_description_generator.program_name
_pdbx_chem_comp_description_generator.program_version
_pdbx_chem_comp_description_generator.descriptor
ALA acedrg 278 "dictionary generator"
ALA acedrg_database 12 "data source"
ALA rdkit 2019.09.1 "Chemoinformatics tool"
ALA refmac5 5.8.0419 "optimization tool"
