#
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 13 6 . 
#
data_comp_ALA
_chem_comp.pdbx_type        HETAIN
#

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_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
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
ALA N   N   N NT3 1  2.510  26.357 12.855 2.510  26.357 12.855
ALA CA  CA  C CH1 0  1.220  26.906 13.353 1.220  26.906 13.353
ALA C   C   C C   0  1.415  28.354 13.819 1.415  28.354 13.819
ALA O   O   O O   0  2.426  28.619 14.513 2.426  28.619 14.513
ALA CB  CB  C CH3 0  0.652  26.039 14.466 0.652  26.039 14.466
ALA OXT OXT O OC  -1 0.540  29.179 13.472 0.540  29.179 13.472
ALA H   H   H H   0  2.403  25.510 12.561 2.403  25.510 12.561
ALA H2  H2  H H   0  3.134  26.374 13.507 3.134  26.374 13.507
ALA H3  H3  H H   0  2.804  26.859 12.166 2.804  26.859 12.166
ALA HA  HA  H H   0  0.577  26.912 12.591 0.577  26.912 12.591
ALA HB3 HB3 H H   0  -0.189 26.415 14.776 -0.189 26.415 14.776
ALA HB2 HB2 H H   0  1.280  26.003 15.206 1.280  26.003 15.206
ALA HB1 HB1 H H   0  0.497  25.139 14.133 0.497  25.139 14.133

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.value_order
_chem_comp_bond.pdbx_aromatic_flag
_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   20.0 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_
_acedrg_chem_comp_descriptor.comp_id
_acedrg_chem_comp_descriptor.program_name
_acedrg_chem_comp_descriptor.program_version
_acedrg_chem_comp_descriptor.type
ALA     acedrg               290         "dictionary generator"                  
ALA     acedrg_database      12          "data source"                           
ALA     rdkit                2019.09.1   "Chemoinformatics tool"
ALA servalcat 0.4.57 'optimization tool'
