#
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 L-PEPTIDE 14 7 . 
#
data_comp_CYS
_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
CYS N   N   N NT3  1  22.676 13.536 37.654 22.676 13.536 37.654
CYS CA  CA  C CH1  0  22.426 13.520 39.125 22.426 13.520 39.125
CYS C   C   C C    0  21.918 14.901 39.583 21.918 14.901 39.583
CYS O   O   O O    0  22.540 15.911 39.176 22.540 15.911 39.176
CYS CB  CB  C CH2  0  23.664 13.094 39.914 23.664 13.094 39.914
CYS SG  SG  S SH1  0  25.122 14.135 39.634 25.122 14.135 39.634
CYS OXT OXT O OC   -1 20.916 14.918 40.334 20.916 14.918 40.334
CYS H   H   H H    0  22.955 12.726 37.372 22.955 12.726 37.372
CYS H2  H2  H H    0  23.298 14.157 37.449 23.298 14.157 37.449
CYS H3  H3  H H    0  21.912 13.741 37.221 21.912 13.741 37.221
CYS HA  HA  H H    0  21.712 12.854 39.299 21.712 12.854 39.299
CYS HB3 HB3 H H    0  23.893 12.169 39.673 23.893 12.169 39.673
CYS HB2 HB2 H H    0  23.452 13.111 40.874 23.452 13.111 40.874
CYS HG  HG  H HSH1 0  25.881 13.548 40.374 25.881 13.548 40.374

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