# 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 15:03:50 2012
#
#   Inital geometry file: a 50 line input string
#   Ligand name: 3-(sulfosulfanyl)-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS[S](O)(=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
CSU        CSU '3-(sulfosulfanyl)-L-alanine' L-peptide 18 11 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_CSU
#
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
CSU         N      N   NH2   .          2.8844   -1.8714   -0.4987
CSU         CA     C   CH1   .          1.6421   -1.1693   -0.7064
CSU         CB     C   CH2   .          0.9520   -0.7696    0.5958
CSU         SG     S   S2    .          1.8286    0.5376    1.4569
CSU         S      S   S     .          0.7227    2.4673    1.2071
CSU         C      C   C     .          1.7642    0.0485   -1.6195
CSU         O      O   O     .          2.7914    0.6109   -2.0086
CSU         OXT    O   OH1   .          0.5752    0.5560   -2.0416
CSU         OD1    O   OS    .         -0.6275    2.2402    1.2551
CSU         OD2    O   OS    .          1.0515    2.8631   -0.3490
CSU         OD3    O   OS    .          1.3911    3.4191    1.9366
CSU        H       H   HNH2  .          3.4299   -1.8810   -1.3391
CSU        H2      H   HNH2  .          3.4140   -1.4550    0.2458
CSU        HA      H   HCH1  .          0.9452   -1.8819   -1.2534
CSU        HB2     H   HCH2  .          0.9394   -1.6303    1.3092
CSU        HB3     H   HCH2  .         -0.0920   -0.4356    0.3858
CSU        HXT     H   HOH1  .          0.7250    1.3264   -2.6168
CSU        HD2     H   H     .          1.8847    3.2880   -0.5610
#
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
CSU   N       CA    single        1.442 0.020
CSU   N      H      single        1.002 0.020
CSU   N      H2     single        1.004 0.020
CSU   CA      CB    single        1.527 0.020
CSU   CA      C     single        1.527 0.020
CSU   CA     HA     single        1.137 0.020
CSU   CB      SG    single        1.794 0.020
CSU   CB     HB2    single        1.118 0.020
CSU   CB     HB3    single        1.116 0.020
CSU   SG      S     single        2.238 0.020
CSU   S       OD1   double        1.370 0.020
CSU   S       OD2   single        1.639 0.020
CSU   S       OD3   double        1.373 0.020
CSU   C       O     double        1.234 0.020
CSU   C       OXT   single        1.360 0.020
CSU   OXT    HXT    single        0.973 0.020
CSU   OD2    HD2    single        0.959 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
CSU  H2       N      H            109.80 3.000
CSU  H2       N       CA          111.06 3.000
CSU  H        N       CA          110.66 3.000
CSU  HA       CA      C           105.14 3.000
CSU  HA       CA      CB          107.29 3.000
CSU   C       CA      CB          109.71 3.000
CSU  HA       CA      N           106.99 3.000
CSU   C       CA      N           113.92 3.000
CSU   CB      CA      N           113.20 3.000
CSU  HB3      CB     HB2          109.88 3.000
CSU  HB3      CB      SG          109.23 3.000
CSU  HB2      CB      SG          105.08 3.000
CSU  HB3      CB      CA          109.92 3.000
CSU  HB2      CB      CA          110.35 3.000
CSU   SG      CB      CA          112.28 3.000
CSU   S       SG      CB          109.46 3.000
CSU   OD3     S       OD2         103.85 3.000
CSU   OD3     S       OD1         125.18 3.000
CSU   OD2     S       OD1         105.73 3.000
CSU   OD3     S       SG          107.33 3.000
CSU   OD2     S       SG          102.42 3.000
CSU   OD1     S       SG          109.89 3.000
CSU   OXT     C       O           117.37 3.000
CSU   OXT     C       CA          114.41 3.000
CSU   O       C       CA          128.21 3.000
CSU  HXT      OXT     C           110.14 3.000
CSU  HD2      OD2     S           119.42 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
CSU CONST_01       HXT     OXT     C       CA          180.00   0.0 0
CSU Var_01         OD1     S       SG      CB           37.98  30.0 3
CSU Var_02        HB2      CB      SG      S          -134.91  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
CSU chir_01   CA      N       CB      C     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
CSU plan-1     CA 0.020
CSU plan-1      C 0.020
CSU plan-1      O 0.020
CSU plan-1    OXT 0.020
CSU plan-1    HXT 0.020
