# 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 14:50:26 2012
#
#   Inital geometry file: a 42 line input string
#   Ligand name: S-hydroperoxy-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSOO)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
2CO        2CO 'S-hydroperoxy-L-cysteine ' L-peptide 16 9 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_2CO
#
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
2CO         N      N   NH2   .          2.6820   -1.1082    0.0280
2CO         CA     C   CH1   .          1.3965   -1.0703   -0.6332
2CO         C      C   C     .          1.5385   -0.7420   -2.1105
2CO         O      O   O     .          2.3732   -0.0485   -2.6916
2CO         CB     C   CH2   .          0.3392   -0.1420   -0.0196
2CO         SG     S   S2    .          0.7730    1.5500    0.1510
2CO         OD     O   O2    .          1.6182    1.5456    1.6639
2CO         OE     O   OH1   .          2.8734    1.3656    1.5314
2CO         OXT    O   OH1   .          0.5727   -1.3248   -2.8773
2CO        H       H   HNH2  .          3.2793   -0.3689   -0.2956
2CO        H2      H   HNH2  .          2.5630   -1.0205    1.0200
2CO        HA      H   HCH1  .          0.9750   -2.1248   -0.5774
2CO        HB2     H   HCH2  .          0.0503   -0.5513    0.9821
2CO        HB3     H   HCH2  .         -0.5725   -0.1527   -0.6734
2CO        HE      H   HOH1  .          3.3283    2.2367    1.6231
2CO        HXT     H   HOH1  .          0.7090   -1.0839   -3.8091
#
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
2CO   N       CA    single        1.446 0.020
2CO   N      H      single        1.004 0.020
2CO   N      H2     single        1.003 0.020
2CO   CA      C     single        1.520 0.020
2CO   CA      CB    single        1.535 0.020
2CO   CA     HA     single        1.137 0.020
2CO   C       O     double        1.231 0.020
2CO   C       OXT   single        1.364 0.020
2CO   CB      SG    single        1.755 0.020
2CO   CB     HB2    single        1.120 0.020
2CO   CB     HB3    single        1.122 0.020
2CO   SG      OD    single        1.733 0.020
2CO   OD      OE    single        1.275 0.020
2CO   OE     HE     single        0.987 0.020
2CO   OXT    HXT    single        0.972 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
2CO  H2       N      H            108.96 3.000
2CO  H2       N       CA          110.15 3.000
2CO  H        N       CA          111.24 3.000
2CO  HA       CA      CB          106.62 3.000
2CO  HA       CA      C           106.42 3.000
2CO   CB      CA      C           108.80 3.000
2CO  HA       CA      N           106.43 3.000
2CO   CB      CA      N           116.45 3.000
2CO   C       CA      N           111.53 3.000
2CO   OXT     C       O           117.09 3.000
2CO   OXT     C       CA          112.83 3.000
2CO   O       C       CA          130.08 3.000
2CO  HB3      CB     HB2          107.94 3.000
2CO  HB3      CB      SG          105.47 3.000
2CO  HB2      CB      SG          109.22 3.000
2CO  HB3      CB      CA          108.72 3.000
2CO  HB2      CB      CA          108.31 3.000
2CO   SG      CB      CA          116.85 3.000
2CO   OD      SG      CB          101.71 3.000
2CO   OE      OD      SG          112.94 3.000
2CO  HE       OE      OD          108.63 3.000
2CO  HXT      OXT     C           109.50 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
2CO CONST_01       HXT     OXT     C       CA          180.00   0.0 0
2CO Var_01        HB2      CB      SG      OD           38.59  30.0 1
#
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
2CO chir_01   CA      N       C       CB    positiv
#
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
2CO plan-1     CA 0.020
2CO plan-1      C 0.020
2CO plan-1      O 0.020
2CO plan-1    OXT 0.020
2CO plan-1    HXT 0.020
