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
VAL VAL VALINE peptide 19 8 .

data_comp_VAL
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
VAL N N NT3 1 11.307 2.990 48.522
VAL CA C CH1 0 10.346 4.137 48.590
VAL C C C 0 9.715 4.163 49.994
VAL O O O 0 9.179 3.107 50.398
VAL CB C CH1 0 9.259 4.073 47.494
VAL CG1 C CH3 0 8.396 5.334 47.475
VAL CG2 C CH3 0 9.849 3.802 46.112
VAL OXT O OC -1 9.782 5.237 50.630
VAL H H H 0 11.930 3.145 47.888
VAL H2 H H 0 10.867 2.229 48.319
VAL H3 H H 0 11.735 2.877 49.308
VAL HA H H 0 10.853 4.963 48.468
VAL HB H H 0 8.670 3.315 47.717
VAL HG11 H H 0 8.964 6.117 47.567
VAL HG12 H H 0 7.763 5.306 48.212
VAL HG13 H H 0 7.907 5.387 46.637
VAL HG21 H H 0 10.555 4.444 45.928
VAL HG22 H H 0 9.155 3.884 45.436
VAL HG23 H H 0 10.217 2.902 46.084

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
VAL N n/a CA START
VAL H N . .
VAL H2 N . .
VAL H3 N . .
VAL CA N C .
VAL HA CA . .
VAL CB CA CG2 .
VAL HB CB . .
VAL CG1 CB HG13 .
VAL HG11 CG1 . .
VAL HG12 CG1 . .
VAL HG13 CG1 . .
VAL CG2 CB HG23 .
VAL HG21 CG2 . .
VAL HG22 CG2 . .
VAL HG23 CG2 . .
VAL C CA . END
VAL O C . .
VAL OXT C . .

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
VAL N N(CCCH)(H)3
VAL CA C(CCCH)(NH3)(COO)(H)
VAL C C(CCHN)(O)2
VAL O O(CCO)
VAL CB C(CCHN)(CH3)2(H)
VAL CG1 C(CCCH)(H)3
VAL CG2 C(CCCH)(H)3
VAL OXT O(CCO)
VAL H H(NCHH)
VAL H2 H(NCHH)
VAL H3 H(NCHH)
VAL HA H(CCCN)
VAL HB H(CC3)
VAL HG11 H(CCHH)
VAL HG12 H(CCHH)
VAL HG13 H(CCHH)
VAL HG21 H(CCHH)
VAL HG22 H(CCHH)
VAL HG23 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
VAL N CA SINGLE n 1.495 0.0100 1.495 0.0100
VAL CA C SINGLE n 1.538 0.0100 1.538 0.0100
VAL CA CB SINGLE n 1.541 0.0101 1.541 0.0101
VAL C O DOUBLE n 1.251 0.0183 1.251 0.0183
VAL C OXT SINGLE n 1.251 0.0183 1.251 0.0183
VAL CB CG1 SINGLE n 1.524 0.0131 1.524 0.0131
VAL CB CG2 SINGLE n 1.524 0.0131 1.524 0.0131
VAL N H SINGLE n 1.018 0.0520 0.902 0.0102
VAL N H2 SINGLE n 1.018 0.0520 0.902 0.0102
VAL N H3 SINGLE n 1.018 0.0520 0.902 0.0102
VAL CA HA SINGLE n 1.092 0.0100 0.977 0.0200
VAL CB HB SINGLE n 1.092 0.0100 0.986 0.0184
VAL CG1 HG11 SINGLE n 1.092 0.0100 0.972 0.0156
VAL CG1 HG12 SINGLE n 1.092 0.0100 0.972 0.0156
VAL CG1 HG13 SINGLE n 1.092 0.0100 0.972 0.0156
VAL CG2 HG21 SINGLE n 1.092 0.0100 0.972 0.0156
VAL CG2 HG22 SINGLE n 1.092 0.0100 0.972 0.0156
VAL CG2 HG23 SINGLE n 1.092 0.0100 0.972 0.0156

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
VAL CA N H 109.990 2.80
VAL CA N H2 109.990 2.80
VAL CA N H3 109.990 2.80
VAL H N H2 109.032 3.00
VAL H N H3 109.032 3.00
VAL H2 N H3 109.032 3.00
VAL N CA C 108.738 1.50
VAL N CA CB 111.627 2.88
VAL N CA HA 108.328 1.50
VAL C CA CB 111.231 1.50
VAL C CA HA 108.550 1.50
VAL CB CA HA 108.536 1.50
VAL CA C O 117.155 1.50
VAL CA C OXT 117.155 1.50
VAL O C OXT 125.690 1.50
VAL CA CB CG1 111.834 1.50
VAL CA CB CG2 111.834 1.50
VAL CA CB HB 107.069 1.50
VAL CG1 CB CG2 110.700 1.76
VAL CG1 CB HB 107.681 2.06
VAL CG2 CB HB 107.681 2.06
VAL CB CG1 HG11 109.510 1.50
VAL CB CG1 HG12 109.510 1.50
VAL CB CG1 HG13 109.510 1.50
VAL HG11 CG1 HG12 109.390 1.50
VAL HG11 CG1 HG13 109.390 1.50
VAL HG12 CG1 HG13 109.390 1.50
VAL CB CG2 HG21 109.510 1.50
VAL CB CG2 HG22 109.510 1.50
VAL CB CG2 HG23 109.510 1.50
VAL HG21 CG2 HG22 109.390 1.50
VAL HG21 CG2 HG23 109.390 1.50
VAL HG22 CG2 HG23 109.390 1.50

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
VAL chi1 N CA CB CG2 -60.000 10.0 3
VAL hh1 CA CB CG1 HG13 180.000 10.0 3
VAL hh2 CA CB CG2 HG23 -60.000 10.0 3
VAL sp3_sp3_1 C CA N H 180.000 10.0 3
VAL 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
VAL chir_1 CA N C CB positive
VAL chir_2 CB CA CG1 CG2 both

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
VAL plan-1 C 0.020
VAL plan-1 CA 0.020
VAL plan-1 O 0.020
VAL 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
VAL SMILES ACDLabs 10.04 O=C(O)C(N)C(C)C
VAL SMILES_CANONICAL CACTVS 3.341 CC(C)[C@H](N)C(O)=O
VAL SMILES CACTVS 3.341 CC(C)[CH](N)C(O)=O
VAL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)O)N
VAL SMILES "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)O)N
VAL InChI InChI 1.03 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
VAL InChIKey InChI 1.03 KZSNJWFQEVHDMF-BYPYZUCNSA-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
VAL acedrg 278 "dictionary generator"
VAL acedrg_database 12 "data source"
VAL rdkit 2019.09.1 "Chemoinformatics tool"
VAL refmac5 5.8.0419 "optimization tool"
