# 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 15:21:21 2012
#
#   Inital geometry file: a 50 line input string
#   Ligand name: O-sulfo-L-serine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CO[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
OSE        OSE 'O-sulfo-L-serine         ' L-peptide 18 11 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_OSE
#
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
OSE         N      N   NH2   .         -0.5543   -2.0509   -1.4781
OSE         CA     C   CH1   .         -0.4816   -1.9011   -0.0477
OSE         CB     C   CH2   .         -1.0499   -0.5279    0.4002
OSE         OG     O   OC2   .         -1.1617   -0.4952    1.8001
OSE         C      C   C     .         -1.2152   -2.9916    0.7238
OSE         O      O   O     .         -2.1734   -3.6772    0.3638
OSE         S      S   S     .         -0.0651    0.1763    2.8386
OSE         O1S    O   OS    .          0.4880    1.2568    2.2275
OSE         O2S    O   OS    .         -0.6479    0.1336    4.0645
OSE         O3S    O   OS    .          1.0127   -1.0275    2.7548
OSE         OXT    O   OH1   .         -0.7249   -3.2172    1.9754
OSE        H       H   HNH2  .         -1.5006   -2.1708   -1.7852
OSE        H2      H   HNH2  .          0.0004   -2.8244   -1.7844
OSE        HA      H   HCH1  .          0.6078   -1.9475    0.2636
OSE        HB2     H   HCH2  .         -2.0942   -0.3817    0.0110
OSE        HB3     H   HCH2  .         -0.3782    0.2974    0.0385
OSE        H3S     H   H     .          1.0354   -1.7198    3.4181
OSE        HXT     H   HOH1  .         -1.2364   -3.9211    2.4087
#
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
OSE   N       CA    single        1.440 0.020
OSE   N      H      single        1.002 0.020
OSE   N      H2     single        1.000 0.020
OSE   CA      CB    single        1.552 0.020
OSE   CA      C     single        1.524 0.020
OSE   CA     HA     single        1.134 0.020
OSE   CB      OG    single        1.405 0.020
OSE   CB     HB2    single        1.124 0.020
OSE   CB     HB3    single        1.124 0.020
OSE   OG      S     single        1.653 0.020
OSE   C       O     double        1.232 0.020
OSE   C       OXT   single        1.363 0.020
OSE   S       O1S   double        1.359 0.020
OSE   S       O2S   double        1.358 0.020
OSE   S       O3S   single        1.618 0.020
OSE   O3S    H3S    single        0.959 0.020
OSE   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
OSE  H2       N      H            109.72 3.000
OSE  H2       N       CA          110.90 3.000
OSE  H        N       CA          111.38 3.000
OSE  HA       CA      C           107.11 3.000
OSE  HA       CA      CB          107.98 3.000
OSE   C       CA      CB          108.10 3.000
OSE  HA       CA      N           108.48 3.000
OSE   C       CA      N           113.84 3.000
OSE   CB      CA      N           111.11 3.000
OSE  HB3      CB     HB2          110.38 3.000
OSE  HB3      CB      OG          110.56 3.000
OSE  HB2      CB      OG          105.55 3.000
OSE  HB3      CB      CA          109.75 3.000
OSE  HB2      CB      CA          110.82 3.000
OSE   OG      CB      CA          109.71 3.000
OSE   S       OG      CB          125.65 3.000
OSE   OXT     C       O           117.13 3.000
OSE   OXT     C       CA          114.22 3.000
OSE   O       C       CA          128.66 3.000
OSE   O3S     S       O2S         108.01 3.000
OSE   O3S     S       O1S         107.28 3.000
OSE   O2S     S       O1S         127.27 3.000
OSE   O3S     S       OG           96.15 3.000
OSE   O2S     S       OG          105.65 3.000
OSE   O1S     S       OG          108.09 3.000
OSE  H3S      O3S     S           121.13 3.000
OSE  HXT      OXT     C           109.87 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
OSE CONST_01       HXT     OXT     C       CA         -180.00   0.0 0
OSE Var_01         O1S     S       OG      CB           33.65  30.0 3
OSE Var_02        HB2      CB      OG      S          -142.95  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
OSE 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
OSE plan-1     CA 0.020
OSE plan-1      C 0.020
OSE plan-1      O 0.020
OSE plan-1    OXT 0.020
OSE plan-1    HXT 0.020
