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https://github.com/PDB-REDO/libcifpp.git
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153 lines
6.3 KiB
Plaintext
153 lines
6.3 KiB
Plaintext
#
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data_comp_list
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loop_
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_chem_comp.id
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_chem_comp.three_letter_code
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_chem_comp.name
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_chem_comp.group
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_chem_comp.number_atoms_all
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_chem_comp.number_atoms_nh
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_chem_comp.desc_level
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UN_ UN_ UN_NINE L-peptide 13 6 .
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#
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data_comp_UN_
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#
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loop_
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_chem_comp_atom.comp_id
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_chem_comp_atom.atom_id
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_chem_comp_atom.type_symbol
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_chem_comp_atom.type_energy
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_chem_comp_atom.charge
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_chem_comp_atom.x
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_chem_comp_atom.y
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_chem_comp_atom.z
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UN_ N N NT3 1 0.227 -1.259 0.452
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UN_ H H H 0 0.069 -1.019 1.421
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UN_ H2 H H 0 1.104 -1.640 0.356
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UN_ H3 H H 0 -0.424 -1.909 0.174
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UN_ CA C CH1 0 0.103 -0.030 -0.392
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UN_ HA H H 0 0.160 -0.299 -1.339
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UN_ CB C CH3 0 -1.244 0.625 -0.159
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UN_ HB3 H H 0 -1.857 -0.018 0.234
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UN_ HB2 H H 0 -1.605 0.932 -1.008
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UN_ HB1 H H 0 -1.150 1.385 0.442
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UN_ C C C 0 1.270 0.922 -0.094
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UN_ O O O 0 2.008 1.323 -0.994
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UN_ OXT O OC -1 1.498 1.305 1.054
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loop_
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_chem_comp_tree.comp_id
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_chem_comp_tree.atom_id
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_chem_comp_tree.atom_back
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_chem_comp_tree.atom_forward
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_chem_comp_tree.connect_type
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UN_ N n/a CA START
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UN_ H N . .
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UN_ H2 N . .
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UN_ H3 N . .
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UN_ CA N C .
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UN_ HA CA . .
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UN_ CB CA HB3 .
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UN_ HB1 CB . .
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UN_ HB2 CB . .
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UN_ HB3 CB . .
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UN_ C CA . END
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UN_ O C . .
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UN_ OXT C . .
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loop_
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_chem_comp_bond.comp_id
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_chem_comp_bond.atom_id_1
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_chem_comp_bond.atom_id_2
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_chem_comp_bond.type
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_chem_comp_bond.aromatic
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_chem_comp_bond.value_dist
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_chem_comp_bond.value_dist_esd
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UN_ CB CA SINGLE n 1.509 0.014
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UN_ CA C SINGLE n 1.533 0.011
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UN_ C O DOUBLE n 1.247 0.019
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UN_ C OXT SINGLE n 1.247 0.019
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UN_ CA N SINGLE n 1.482 0.010
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UN_ CB HB3 SINGLE n 0.972 0.015
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UN_ CB HB2 SINGLE n 0.972 0.015
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UN_ CB HB1 SINGLE n 0.972 0.015
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UN_ CA HA SINGLE n 0.986 0.020
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UN_ N H SINGLE n 0.911 0.020
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UN_ N H2 SINGLE n 0.911 0.020
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UN_ N H3 SINGLE n 0.911 0.020
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loop_
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_chem_comp_angle.comp_id
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_chem_comp_angle.atom_id_1
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_chem_comp_angle.atom_id_2
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_chem_comp_angle.atom_id_3
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_chem_comp_angle.value_angle
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_chem_comp_angle.value_angle_esd
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UN_ CA CB HB3 109.546 1.50
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UN_ CA CB HB2 109.546 1.50
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UN_ CA CB HB1 109.546 1.50
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UN_ HB3 CB HB2 109.386 1.50
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UN_ HB3 CB HB1 109.386 1.50
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UN_ HB2 CB HB1 109.386 1.50
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UN_ CB CA C 111.490 1.50
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UN_ CB CA N 109.912 1.50
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UN_ CB CA HA 108.878 1.50
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UN_ C CA N 109.627 1.50
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UN_ C CA HA 108.541 1.50
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UN_ N CA HA 108.529 1.50
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UN_ CA C O 117.159 1.57
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UN_ CA C OXT 117.159 1.57
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UN_ O C OXT 125.683 1.50
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UN_ CA N H 109.643 1.50
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UN_ CA N H2 109.643 1.50
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UN_ CA N H3 109.643 1.50
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UN_ H N H2 109.028 2.41
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UN_ H N H3 109.028 2.41
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UN_ H2 N H3 109.028 2.41
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loop_
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_chem_comp_tor.comp_id
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_chem_comp_tor.id
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_chem_comp_tor.atom_id_1
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_chem_comp_tor.atom_id_2
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_chem_comp_tor.atom_id_3
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_chem_comp_tor.atom_id_4
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_chem_comp_tor.value_angle
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_chem_comp_tor.value_angle_esd
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_chem_comp_tor.period
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UN_ hh1 N CA CB HB3 60.000 15.000 3
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UN_ sp2_sp3_1 O C CA CB 0.000 10.00 6
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UN_ sp3_sp3_10 CB CA N H 180.000 10.00 3
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loop_
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_chem_comp_chir.comp_id
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_chem_comp_chir.id
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_chem_comp_chir.atom_id_centre
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_chem_comp_chir.atom_id_1
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_chem_comp_chir.atom_id_2
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_chem_comp_chir.atom_id_3
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_chem_comp_chir.volume_sign
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UN_ chir_1 CA N C CB positive
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loop_
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_chem_comp_plane_atom.comp_id
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_chem_comp_plane_atom.plane_id
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_chem_comp_plane_atom.atom_id
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_chem_comp_plane_atom.dist_esd
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UN_ plan-1 C 0.020
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UN_ plan-1 CA 0.020
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UN_ plan-1 O 0.020
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UN_ plan-1 OXT 0.020
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loop_
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_pdbx_chem_comp_descriptor.comp_id
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_pdbx_chem_comp_descriptor.type
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_pdbx_chem_comp_descriptor.program
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_pdbx_chem_comp_descriptor.program_version
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_pdbx_chem_comp_descriptor.descriptor
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UN_ SMILES ACDLabs 10.04 "O=C(O)C(N)C"
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UN_ SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)C(O)=O"
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UN_ SMILES CACTVS 3.341 "C[CH](N)C(O)=O"
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UN_ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)N"
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UN_ SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)N"
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UN_ InChI InChI 1.03 "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1"
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UN_ InChIKey InChI 1.03 QNAYBMKLOCPYGJ-REOHCLBHSA-N
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UN_ ? acedrg 195 "dictionary generator"
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UN_ ? acedrg_database 11 "data source"
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UN_ ? rdkit 2017.03.2 "Chemoinformatics tool"
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UN_ ? refmac5 5.8.0189 "optimization tool"
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