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
LYS LYS LYSINE peptide 25 10 .

data_comp_LYS
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
LYS N N NT3 1 38.447 40.683 -3.403
LYS CA C CH1 0 39.289 39.686 -4.119
LYS C C C 0 38.638 39.335 -5.470
LYS O O O 0 37.393 39.207 -5.493
LYS CB C CH2 0 39.527 38.438 -3.257
LYS CG C CH2 0 38.287 37.697 -2.761
LYS CD C CH2 0 38.607 36.502 -1.871
LYS CE C CH2 0 37.387 35.753 -1.425
LYS NZ N NT3 1 36.499 36.554 -0.576
LYS OXT O OC -1 39.402 39.203 -6.452
LYS H H H 0 38.746 40.791 -2.559
LYS H2 H H 0 37.585 40.417 -3.374
LYS H3 H H 0 38.489 41.477 -3.829
LYS HA H H 0 40.169 40.104 -4.300
LYS HB3 H H 0 40.055 38.704 -2.474
LYS HB2 H H 0 40.071 37.807 -3.775
LYS HG3 H H 0 37.773 37.386 -3.537
LYS HG2 H H 0 37.724 38.326 -2.260
LYS HD3 H H 0 39.096 36.816 -1.080
LYS HD2 H H 0 39.195 35.888 -2.363
LYS HE3 H H 0 37.662 34.961 -0.931
LYS HE2 H H 0 36.889 35.459 -2.208
LYS HZ1 H H 0 36.983 37.027 0.027
LYS HZ2 H H 0 35.931 36.006 -0.132
LYS HZ3 H H 0 36.017 37.126 -1.086

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
LYS N n/a CA START
LYS H N . .
LYS H2 N . .
LYS H3 N . .
LYS CA N C .
LYS HA CA . .
LYS CB CA CG .
LYS HB3 CB . .
LYS HB2 CB . .
LYS CG CB CD .
LYS HG3 CG . .
LYS HG2 CG . .
LYS CD CG CE .
LYS HD3 CD . .
LYS HD2 CD . .
LYS CE CD NZ .
LYS HE3 CE . .
LYS HE2 CE . .
LYS NZ CE HZ3 .
LYS HZ1 NZ . .
LYS HZ2 NZ . .
LYS HZ3 NZ . .
LYS C CA . END
LYS O C . .
LYS OXT C . .

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
LYS N N(CCCH)(H)3
LYS CA C(CCHH)(NH3)(COO)(H)
LYS C C(CCHN)(O)2
LYS O O(CCO)
LYS CB C(CCHH)(CCHN)(H)2
LYS CG C(CCHH)2(H)2
LYS CD C(CCHH)(CHHN)(H)2
LYS CE C(CCHH)(NH3)(H)2
LYS NZ N(CCHH)(H)3
LYS OXT O(CCO)
LYS H H(NCHH)
LYS H2 H(NCHH)
LYS H3 H(NCHH)
LYS HA H(CCCN)
LYS HB3 H(CCCH)
LYS HB2 H(CCCH)
LYS HG3 H(CCCH)
LYS HG2 H(CCCH)
LYS HD3 H(CCCH)
LYS HD2 H(CCCH)
LYS HE3 H(CCHN)
LYS HE2 H(CCHN)
LYS HZ1 H(NCHH)
LYS HZ2 H(NCHH)
LYS HZ3 H(NCHH)

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
LYS N CA SINGLE n 1.487 0.0100 1.487 0.0100
LYS CA C SINGLE n 1.538 0.0113 1.538 0.0113
LYS CA CB SINGLE n 1.533 0.0100 1.533 0.0100
LYS C O DOUBLE n 1.251 0.0183 1.251 0.0183
LYS C OXT SINGLE n 1.251 0.0183 1.251 0.0183
LYS CB CG SINGLE n 1.523 0.0189 1.523 0.0189
LYS CG CD SINGLE n 1.524 0.0122 1.524 0.0122
LYS CD CE SINGLE n 1.496 0.0200 1.496 0.0200
LYS CE NZ SINGLE n 1.465 0.0130 1.465 0.0130
LYS N H SINGLE n 1.018 0.0520 0.902 0.0102
LYS N H2 SINGLE n 1.018 0.0520 0.902 0.0102
LYS N H3 SINGLE n 1.018 0.0520 0.902 0.0102
LYS CA HA SINGLE n 1.092 0.0100 0.991 0.0200
LYS CB HB3 SINGLE n 1.092 0.0100 0.981 0.0141
LYS CB HB2 SINGLE n 1.092 0.0100 0.981 0.0141
LYS CG HG3 SINGLE n 1.092 0.0100 0.982 0.0163
LYS CG HG2 SINGLE n 1.092 0.0100 0.982 0.0163
LYS CD HD3 SINGLE n 1.092 0.0100 0.982 0.0163
LYS CD HD2 SINGLE n 1.092 0.0100 0.982 0.0163
LYS CE HE3 SINGLE n 1.092 0.0100 0.974 0.0147
LYS CE HE2 SINGLE n 1.092 0.0100 0.974 0.0147
LYS NZ HZ1 SINGLE n 1.018 0.0520 0.906 0.0200
LYS NZ HZ2 SINGLE n 1.018 0.0520 0.906 0.0200
LYS NZ HZ3 SINGLE n 1.018 0.0520 0.906 0.0200

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
LYS CA N H 109.990 3.00
LYS CA N H2 109.990 3.00
LYS CA N H3 109.990 3.00
LYS H N H2 109.032 3.00
LYS H N H3 109.032 3.00
LYS H2 N H3 109.032 3.00
LYS N CA C 109.258 1.50
LYS N CA CB 110.440 2.46
LYS N CA HA 108.387 1.58
LYS C CA CB 111.059 3.00
LYS C CA HA 108.774 1.79
LYS CB CA HA 109.080 2.33
LYS CA C O 117.148 1.60
LYS CA C OXT 117.148 1.60
LYS O C OXT 125.704 1.50
LYS CA CB CG 115.148 2.35
LYS CA CB HB3 108.677 1.74
LYS CA CB HB2 108.677 1.74
LYS CG CB HB3 108.413 1.50
LYS CG CB HB2 108.413 1.50
LYS HB3 CB HB2 107.655 1.50
LYS CB CG CD 113.403 3.00
LYS CB CG HG3 108.381 1.50
LYS CB CG HG2 108.381 1.50
LYS CD CG HG3 108.819 1.50
LYS CD CG HG2 108.819 1.50
LYS HG3 CG HG2 107.566 1.82
LYS CG CD CE 112.541 3.00
LYS CG CD HD3 108.993 1.92
LYS CG CD HD2 108.993 1.92
LYS CE CD HD3 109.016 1.50
LYS CE CD HD2 109.016 1.50
LYS HD3 CD HD2 107.958 2.23
LYS CD CE NZ 111.716 3.00
LYS CD CE HE3 109.468 2.65
LYS CD CE HE2 109.468 2.65
LYS NZ CE HE3 108.972 2.23
LYS NZ CE HE2 108.972 2.23
LYS HE3 CE HE2 108.144 2.57
LYS CE NZ HZ1 109.659 3.00
LYS CE NZ HZ2 109.659 3.00
LYS CE NZ HZ3 109.659 3.00
LYS HZ1 NZ HZ2 109.089 3.00
LYS HZ1 NZ HZ3 109.089 3.00
LYS HZ2 NZ HZ3 109.089 3.00

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
LYS chi1 N CA CB CG -60.000 10.0 3
LYS chi2 CA CB CG CD 180.000 10.0 3
LYS chi3 CB CG CD CE 180.000 10.0 3
LYS chi4 CG CD CE NZ 180.000 10.0 3
LYS hh1 CD CE NZ HZ3 180.000 10.0 3
LYS sp3_sp3_1 C CA N H 180.000 10.0 3
LYS 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
LYS 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
LYS plan-1 C 0.020
LYS plan-1 CA 0.020
LYS plan-1 O 0.020
LYS 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
LYS SMILES ACDLabs 10.04 O=C(O)C(N)CCCC[NH3+]
LYS SMILES_CANONICAL CACTVS 3.341 N[C@@H](CCCC[NH3+])C(O)=O
LYS SMILES CACTVS 3.341 N[CH](CCCC[NH3+])C(O)=O
LYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC[NH3+])C[C@@H](C(=O)O)N
LYS SMILES "OpenEye OEToolkits" 1.5.0 C(CC[NH3+])CC(C(=O)O)N
LYS InChI InChI 1.03 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1
LYS InChIKey InChI 1.03 KDXKERNSBIXSRK-YFKPBYRVSA-O

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
LYS acedrg 278 "dictionary generator"
LYS acedrg_database 12 "data source"
LYS rdkit 2019.09.1 "Chemoinformatics tool"
LYS refmac5 5.8.0419 "optimization tool"
