# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 15:13:39 2012
#
#   Inital geometry file: a 80 line input string
#   Ligand name: S-({(R)-[(2R)-2-amino-2-carboxyethyl]sulfinyl}amino)-L-homocysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCSN[S@](=O)C[C@H](N)C(O)=O)C(O)=O
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
KOR        KOR 'S-({(R)-[(2R)-2-amino-2-carboxyethyl]sulfinyl}amino)-L-homocysteine' L-peptide 32 17 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_KOR
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
KOR         OAO    O   OH1   .         -0.4579   -3.4353   -3.1154
KOR         CAN    C   C     .          0.6329   -2.7971   -2.6156
KOR         OAQ    O   O     .          1.1092   -1.8727   -3.2781
KOR         CAJ    C   CH1   .          1.0961   -3.3515   -1.2779
KOR         NAK    N   NH2   .          2.5361   -3.2596   -1.1613
KOR         CAI    C   CH2   .          0.2672   -2.6681   -0.1717
KOR         C      C   C     .         -5.4715    1.9141    2.5091
KOR         O      O   O     .         -5.1399    2.8403    3.2558
KOR         OXT    O   OH1   .         -6.6817    1.3377    2.7386
KOR         N      N   NH2   .         -3.7895    2.2479    0.7118
KOR         OAA    O   O     .         -3.6929   -0.4735   -0.6735
KOR         CAH    C   CH2   .          0.7127   -1.2616    0.1232
KOR         SAG    S   S2    .         -0.2754   -0.4233    1.3275
KOR         NAF    N   NH1   .         -1.5874    0.1192    0.5704
KOR         SAE    S   S3    .         -2.9799   -0.7333    0.6030
KOR         CB     C   CH2   .         -3.9842    0.0567    1.8267
KOR         CA     C   CH1   .         -4.6950    1.3162    1.3420
KOR        HAO     H   HOH1  .         -0.7072   -3.0399   -3.9676
KOR        HAJ     H   HCH1  .          0.8384   -4.4557   -1.2589
KOR        HAK1    H   HNH2  .          2.8082   -3.3298   -0.2005
KOR        HAK2    H   HNH2  .          2.8767   -2.3986   -1.5469
KOR        HAI3    H   HCH2  .          0.3371   -3.2930    0.7575
KOR        HAI2    H   HCH2  .         -0.8072   -2.6716   -0.4987
KOR        HXT     H   HOH1  .         -7.1126    1.7718    3.4940
KOR        H       H   HNH2  .         -3.1248    2.6091    1.3689
KOR        H2      H   HNH2  .         -4.2955    3.0085    0.3027
KOR        HAH3    H   HCH2  .          1.7316   -1.2605    0.5908
KOR        HAH2    H   HCH2  .          0.7769   -0.6740   -0.8280
KOR        HAF     H   HNH1  .         -1.4940    0.9397    0.0172
KOR        HB3     H   HCH2  .         -3.3754    0.2718    2.7382
KOR        HB2     H   HCH2  .         -4.7694   -0.6902    2.1176
KOR        HA      H   HCH1  .         -5.4655    1.0015    0.5659
#
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.value_dist
_chem_comp_bond.value_dist_esd
KOR   OAO     CAN   single        1.359 0.020
KOR   OAO    HAO    single        0.972 0.020
KOR   CAN     OAQ   double        1.233 0.020
KOR   CAN     CAJ   single        1.520 0.020
KOR   CAJ     NAK   single        1.448 0.020
KOR   CAJ     CAI   single        1.542 0.020
KOR   CAJ    HAJ    single        1.134 0.020
KOR   NAK    HAK1   single        1.001 0.020
KOR   NAK    HAK2   single        1.003 0.020
KOR   CAI     CAH   single        1.505 0.020
KOR   CAI    HAI3   single        1.122 0.020
KOR   CAI    HAI2   single        1.123 0.020
KOR   C       O     double        1.235 0.020
KOR   C       OXT   single        1.360 0.020
KOR   C       CA    single        1.524 0.020
KOR   OXT    HXT    single        0.972 0.020
KOR   N       CA    single        1.444 0.020
KOR   N      H      single        1.002 0.020
KOR   N      H2     single        1.001 0.020
KOR   OAA     SAE   double        1.485 0.020
KOR   CAH     SAG   single        1.769 0.020
KOR   CAH    HAH3   single        1.121 0.020
KOR   CAH    HAH2   single        1.120 0.020
KOR   SAG     NAF   single        1.609 0.020
KOR   NAF     SAE   single        1.633 0.020
KOR   NAF    HAF    single        0.994 0.020
KOR   SAE     CB    single        1.769 0.020
KOR   CB      CA    single        1.525 0.020
KOR   CB     HB3    single        1.117 0.020
KOR   CB     HB2    single        1.122 0.020
KOR   CA     HA     single        1.138 0.020
#
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
KOR  HAO      OAO     CAN         109.71 3.000
KOR   CAJ     CAN     OAQ         128.93 3.000
KOR   CAJ     CAN     OAO         113.39 3.000
KOR   OAQ     CAN     OAO         117.68 3.000
KOR  HAJ      CAJ     CAI         107.29 3.000
KOR  HAJ      CAJ     NAK         106.65 3.000
KOR   CAI     CAJ     NAK         116.67 3.000
KOR  HAJ      CAJ     CAN         107.49 3.000
KOR   CAI     CAJ     CAN         107.81 3.000
KOR   NAK     CAJ     CAN         110.54 3.000
KOR  HAK2     NAK    HAK1         109.69 3.000
KOR  HAK2     NAK     CAJ         111.18 3.000
KOR  HAK1     NAK     CAJ         110.08 3.000
KOR  HAI2     CAI    HAI3         107.40 3.000
KOR  HAI2     CAI     CAH         110.08 3.000
KOR  HAI3     CAI     CAH         109.87 3.000
KOR  HAI2     CAI     CAJ         107.70 3.000
KOR  HAI3     CAI     CAJ         108.29 3.000
KOR   CAH     CAI     CAJ         113.31 3.000
KOR   CA      C       OXT         114.60 3.000
KOR   CA      C       O           128.35 3.000
KOR   OXT     C       O           117.05 3.000
KOR  HXT      OXT     C           109.65 3.000
KOR  H2       N      H            109.23 3.000
KOR  H2       N       CA          110.59 3.000
KOR  H        N       CA          111.25 3.000
KOR  HAH2     CAH    HAH3         107.55 3.000
KOR  HAH2     CAH     SAG         111.20 3.000
KOR  HAH3     CAH     SAG         102.90 3.000
KOR  HAH2     CAH     CAI         109.94 3.000
KOR  HAH3     CAH     CAI         110.60 3.000
KOR   SAG     CAH     CAI         114.27 3.000
KOR   NAF     SAG     CAH         107.15 3.000
KOR  HAF      NAF     SAE         121.48 3.000
KOR  HAF      NAF     SAG         117.62 3.000
KOR   SAE     NAF     SAG         120.66 3.000
KOR   CB      SAE     NAF         105.35 3.000
KOR   CB      SAE     OAA         104.11 3.000
KOR   NAF     SAE     OAA         107.51 3.000
KOR  HB2      CB     HB3          107.34 3.000
KOR  HB2      CB      CA          107.82 3.000
KOR  HB3      CB      CA          110.75 3.000
KOR  HB2      CB      SAE         106.22 3.000
KOR  HB3      CB      SAE         109.93 3.000
KOR   CA      CB      SAE         114.42 3.000
KOR  HA       CA      CB          107.69 3.000
KOR  HA       CA      N           107.78 3.000
KOR   CB      CA      N           112.29 3.000
KOR  HA       CA      C           106.61 3.000
KOR   CB      CA      C           108.54 3.000
KOR   N       CA      C           113.61 3.000
#
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
KOR CONST_01       HAO     OAO     CAN     OAQ          -0.00   0.0 0
KOR CONST_02       HXT     OXT     C       O            -0.00   0.0 0
KOR Var_01         SAG     CAH     CAI     CAJ         176.90  30.0 3
KOR Var_02         SAG     NAF     SAE     OAA        -148.77  30.0 1
KOR Var_03         CA      CB      SAE     OAA         -32.81  30.0 3
KOR Var_04         SAE     NAF     SAG     CAH          96.43  30.0 3
#
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
KOR chir_01   CAJ     CAN     NAK     CAI   negativ
KOR chir_03   CA      C       N       CB    negativ
#
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
KOR plan-1    OAO 0.020
KOR plan-1    CAN 0.020
KOR plan-1    OAQ 0.020
KOR plan-1    CAJ 0.020
KOR plan-1    HAO 0.020
KOR plan-2      C 0.020
KOR plan-2      O 0.020
KOR plan-2    OXT 0.020
KOR plan-2     CA 0.020
KOR plan-2    HXT 0.020
