# 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 14:52:07 2012
#
#   Inital geometry file: a 77 line input string
#   Ligand name: S-{(3R,5R)-5-[(S)-amino(carboxy)methyl]isoxazolidin-3-yl}-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS[C@@H]1C[C@@H](ON1)[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
5CS        5CS 'S-{(3R,5R)-5-[(S)-amino(carboxy)methyl]isoxazolidin-3-yl}-L-cysteine' L-peptide 32 17 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_5CS
#
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
5CS         N      N   NH2   .         -2.6859    4.1201    2.2158
5CS         CA     C   CH1   .         -1.5729    3.3710    1.6793
5CS         CB     C   CH2   .         -1.5522    1.9138    2.1420
5CS         SG     S   S2    .         -2.4361    0.8822    1.0042
5CS         C      C   C     .         -1.4640    3.4352    0.1576
5CS         O      O   O     .         -2.3067    3.8617   -0.6366
5CS         CI     C   CH1   .         -0.6887   -1.3778   -2.2907
5CS         NI     N   NH2   .          0.5774   -0.8502   -2.7452
5CS         CJ     C   C     .         -1.8449   -0.4079   -2.5105
5CS         OJ1    O   OH1   .         -3.0678   -0.9808   -2.5747
5CS         OJ2    O   O     .         -1.7778    0.8222   -2.6332
5CS         CF     C   CH1   .         -0.6027   -1.8010   -0.8092
5CS         OF     O   O2    .         -1.9180   -2.3062   -0.4285
5CS         NX     N   NH1   .         -2.3757   -1.7580    0.7204
5CS         CD     C   CH1   .         -1.4852   -0.6432    1.1153
5CS         CE     C   CH2   .         -0.2551   -0.7000    0.1926
5CS         OXT    O   OH1   .         -0.2976    2.9632   -0.3531
5CS        H       H   HNH2  .         -3.4936    3.5363    2.3293
5CS        H2      H   HNH2  .         -2.9154    4.8847    1.6085
5CS        HA      H   HCH1  .         -0.6262    3.8641    2.0680
5CS        HB2     H   HCH2  .         -2.0293    1.8414    3.1504
5CS        HB3     H   HCH2  .         -0.4868    1.5869    2.2308
5CS        HI      H   HCH1  .         -0.9221   -2.3157   -2.8838
5CS        HN1     H   HNH2  .          0.7488   -1.1121   -3.6960
5CS        HN2A    H   HNH2  .          0.6020    0.1480   -2.6618
5CS        HJ1     H   HOH1  .         -3.7467   -0.2969   -2.7158
5CS        HF      H   HCH1  .          0.1063   -2.6704   -0.7261
5CS        HX      H   HNH1  .         -2.3099   -2.4774    1.4434
5CS        HD      H   HCH1  .         -1.1590   -0.7328    2.1862
5CS        HE3     H   HCH2  .          0.6645   -0.9633    0.7695
5CS        HE2     H   HCH2  .         -0.0806    0.2858   -0.3140
5CS        HXT     H   HOH1  .         -0.3101    3.0401   -1.3250
#
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
5CS   N       CA    single        1.445 0.020
5CS   N      H      single        1.003 0.020
5CS   N      H2     single        1.003 0.020
5CS   CA      CB    single        1.529 0.020
5CS   CA      C     single        1.527 0.020
5CS   CA     HA     single        1.136 0.020
5CS   CB      SG    single        1.772 0.020
5CS   CB     HB2    single        1.118 0.020
5CS   CB     HB3    single        1.118 0.020
5CS   SG      CD    single        1.801 0.020
5CS   C       O     double        1.234 0.020
5CS   C       OXT   single        1.358 0.020
5CS   CI      NI    single        1.445 0.020
5CS   CI      CJ    single        1.525 0.020
5CS   CI      CF    single        1.543 0.020
5CS   CI     HI     single        1.134 0.020
5CS   NI     HN1    single        1.001 0.020
5CS   NI     HN2A   single        1.002 0.020
5CS   CJ      OJ1   single        1.352 0.020
5CS   CJ      OJ2   double        1.238 0.020
5CS   OJ1    HJ1    single        0.974 0.020
5CS   CF      OF    single        1.459 0.020
5CS   CF      CE    single        1.529 0.020
5CS   CF     HF     single        1.125 0.020
5CS   OF      NX    single        1.353 0.020
5CS   NX      CD    single        1.480 0.020
5CS   NX     HX     single        1.022 0.020
5CS   CD      CE    single        1.539 0.020
5CS   CD     HD     single        1.123 0.020
5CS   CE     HE3    single        1.117 0.020
5CS   CE     HE2    single        1.122 0.020
5CS   OXT    HXT    single        0.975 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
5CS  H2       N      H            109.15 3.000
5CS  H2       N       CA          110.28 3.000
5CS  H        N       CA          111.13 3.000
5CS  HA       CA      C           105.26 3.000
5CS  HA       CA      CB          107.40 3.000
5CS   C       CA      CB          109.92 3.000
5CS  HA       CA      N           106.85 3.000
5CS   C       CA      N           113.77 3.000
5CS   CB      CA      N           113.09 3.000
5CS  HB3      CB     HB2          108.43 3.000
5CS  HB3      CB      SG          110.87 3.000
5CS  HB2      CB      SG          109.19 3.000
5CS  HB3      CB      CA          108.39 3.000
5CS  HB2      CB      CA          109.20 3.000
5CS   SG      CB      CA          110.72 3.000
5CS   CD      SG      CB          100.96 3.000
5CS   OXT     C       O           117.69 3.000
5CS   OXT     C       CA          114.92 3.000
5CS   O       C       CA          127.39 3.000
5CS  HI       CI      CF          106.67 3.000
5CS  HI       CI      CJ          107.14 3.000
5CS   CF      CI      CJ          110.80 3.000
5CS  HI       CI      NI          108.53 3.000
5CS   CF      CI      NI          110.69 3.000
5CS   CJ      CI      NI          112.75 3.000
5CS  HN2A     NI     HN1          109.60 3.000
5CS  HN2A     NI      CI          111.04 3.000
5CS  HN1      NI      CI          110.69 3.000
5CS   OJ2     CJ      OJ1         117.74 3.000
5CS   OJ2     CJ      CI          127.24 3.000
5CS   OJ1     CJ      CI          115.03 3.000
5CS  HJ1      OJ1     CJ          109.87 3.000
5CS  HF       CF      CE          111.40 3.000
5CS  HF       CF      OF          106.33 3.000
5CS   CE      CF      OF          106.46 3.000
5CS  HF       CF      CI          108.54 3.000
5CS   CE      CF      CI          116.38 3.000
5CS   OF      CF      CI          107.16 3.000
5CS   NX      OF      CF          112.71 3.000
5CS  HX       NX      CD          107.62 3.000
5CS  HX       NX      OF          107.09 3.000
5CS   CD      NX      OF          109.16 3.000
5CS  HD       CD      CE          109.67 3.000
5CS  HD       CD      NX          111.66 3.000
5CS   CE      CD      NX          107.04 3.000
5CS  HD       CD      SG          106.25 3.000
5CS   CE      CD      SG          114.60 3.000
5CS   NX      CD      SG          107.69 3.000
5CS  HE2      CE     HE3          108.20 3.000
5CS  HE2      CE      CD          111.26 3.000
5CS  HE3      CE      CD          110.92 3.000
5CS  HE2      CE      CF          111.85 3.000
5CS  HE3      CE      CF          110.85 3.000
5CS   CD      CE      CF          103.75 3.000
5CS  HXT      OXT     C           109.66 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
5CS CONST_01       HXT     OXT     C       CA         -180.00   0.0 0
5CS CONST_02       HJ1     OJ1     CJ      CI         -180.00   0.0 0
5CS Var_01         CD      NX      OF      CF            9.30  30.0 1
5CS Var_02        HB2      CB      SG      CD          -93.24  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
5CS chir_01   CA      N       CB      C     negativ
5CS chir_02   CI      NI      CJ      CF    positiv
5CS chir_03   CF      OF      CE      CI    positiv
5CS chir_04   CD      SG      NX      CE    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
5CS plan-1     CA 0.020
5CS plan-1      C 0.020
5CS plan-1      O 0.020
5CS plan-1    OXT 0.020
5CS plan-1    HXT 0.020
5CS plan-2     CI 0.020
5CS plan-2     CJ 0.020
5CS plan-2    OJ1 0.020
5CS plan-2    OJ2 0.020
5CS plan-2    HJ1 0.020
