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
CYS CYS CYSTEINE peptide 14 7 .

data_comp_CYS
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
CYS N N NT3 1 22.713 13.517 37.695
CYS CA C CH1 0 22.373 13.685 39.137
CYS C C C 0 22.022 15.153 39.440
CYS O O O 0 22.838 16.024 39.065
CYS CB C CH2 0 23.514 13.225 40.038
CYS SG S SH1 0 25.070 14.106 39.742
CYS OXT O OC -1 20.945 15.370 40.038
CYS H H H 0 23.605 13.433 37.588
CYS H2 H H 0 22.430 14.227 37.214
CYS H3 H H 0 22.308 12.777 37.375
CYS HA H H 0 21.577 13.127 39.328
CYS HB3 H H 0 23.668 12.265 39.898
CYS HB2 H H 0 23.255 13.357 40.977
CYS HG H HSH1 0 25.737 13.537 40.579

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
CYS N n/a CA START
CYS H N . .
CYS H2 N . .
CYS H3 N . .
CYS CA N C .
CYS HA CA . .
CYS CB CA SG .
CYS HB3 CB . .
CYS HB2 CB . .
CYS SG CB . .
CYS HG SG . .
CYS C CA . END
CYS O C . .
CYS OXT C . .

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
CYS N N(CCCH)(H)3
CYS CA C(CHHS)(NH3)(COO)(H)
CYS C C(CCHN)(O)2
CYS O O(CCO)
CYS CB C(CCHN)(SH)(H)2
CYS SG S(CCHH)(H)
CYS OXT O(CCO)
CYS H H(NCHH)
CYS H2 H(NCHH)
CYS H3 H(NCHH)
CYS HA H(CCCN)
CYS HB3 H(CCHS)
CYS HB2 H(CCHS)
CYS HG H(SC)

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
CYS N CA SINGLE n 1.487 0.0100 1.487 0.0100
CYS CA C SINGLE n 1.538 0.0113 1.538 0.0113
CYS CA CB SINGLE n 1.524 0.0100 1.524 0.0100
CYS C O DOUBLE n 1.251 0.0183 1.251 0.0183
CYS C OXT SINGLE n 1.251 0.0183 1.251 0.0183
CYS CB SG SINGLE n 1.812 0.0101 1.812 0.0101
CYS N H SINGLE n 1.018 0.0520 0.902 0.0102
CYS N H2 SINGLE n 1.018 0.0520 0.902 0.0102
CYS N H3 SINGLE n 1.018 0.0520 0.902 0.0102
CYS CA HA SINGLE n 1.092 0.0100 0.991 0.0200
CYS CB HB3 SINGLE n 1.092 0.0100 0.983 0.0131
CYS CB HB2 SINGLE n 1.092 0.0100 0.983 0.0131
CYS SG HG SINGLE n 1.338 0.0100 1.212 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
CYS CA N H 109.684 2.12
CYS CA N H2 109.684 2.12
CYS CA N H3 109.684 2.12
CYS H N H2 109.032 3.00
CYS H N H3 109.032 3.00
CYS H2 N H3 109.032 3.00
CYS N CA C 109.504 1.50
CYS N CA CB 110.927 1.50
CYS N CA HA 107.886 1.50
CYS C CA CB 110.126 3.00
CYS C CA HA 108.362 1.50
CYS CB CA HA 108.525 2.42
CYS CA C O 117.126 1.50
CYS CA C OXT 117.126 1.50
CYS O C OXT 125.747 1.50
CYS CA CB SG 113.492 1.50
CYS CA CB HB3 109.109 1.50
CYS CA CB HB2 109.109 1.50
CYS SG CB HB3 108.513 1.50
CYS SG CB HB2 108.513 1.50
CYS HB3 CB HB2 107.963 1.50
CYS CB SG HG 97.543 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
CYS chi1 N CA CB SG -60.000 10.0 3
CYS chi2 CA CB SG HG 180.000 10.0 3
CYS sp3_sp3_1 C CA N H 180.000 10.0 3
CYS 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
CYS chir_1 CA N CB C negative

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
CYS plan-1 C 0.020
CYS plan-1 CA 0.020
CYS plan-1 O 0.020
CYS 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
CYS SMILES ACDLabs 10.04 O=C(O)C(N)CS
CYS SMILES_CANONICAL CACTVS 3.341 N[C@@H](CS)C(O)=O
CYS SMILES CACTVS 3.341 N[CH](CS)C(O)=O
CYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)O)N)S
CYS SMILES "OpenEye OEToolkits" 1.5.0 C(C(C(=O)O)N)S
CYS InChI InChI 1.03 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
CYS InChIKey InChI 1.03 XUJNEKJLAYXESH-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
CYS acedrg 278 "dictionary generator"
CYS acedrg_database 12 "data source"
CYS rdkit 2019.09.1 "Chemoinformatics tool"
CYS refmac5 5.8.0419 "optimization tool"
