# 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 15:27:31 2012
#
#   Inital geometry file: a 55 line input string
#   Ligand name: (2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[S@@](=O)CC[C@H](N)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
SME        SME '(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid' L-peptide 21 10 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_SME
#
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
SME         N      N   NH2   .         -1.8047   -0.6711   -1.7841
SME         CA     C   CH1   .         -0.6694    0.1792   -1.4980
SME         CB     C   CH2   .          0.1512   -0.1651   -0.2399
SME         CG     C   CH2   .         -0.4903    0.3822    1.0067
SME         S      S   S3    .          0.5290    0.0016    2.3952
SME         OE     O   O     .          0.2866   -1.4405    2.6757
SME         CE     C   CH3   .         -0.3445    0.8721    3.6185
SME         C      C   C     .          0.3000    0.1835   -2.6688
SME         O      O   O     .          0.6227   -0.7388   -3.4192
SME         OXT    O   OH1   .          0.8735    1.3981   -2.8884
SME        H       H   HNH2  .         -2.5835   -0.4084   -1.2127
SME        H2      H   HNH2  .         -1.5832   -1.6368   -1.6275
SME        HA      H   HCH1  .         -1.0704    1.2321   -1.3786
SME        HB2     H   HCH2  .          1.1758    0.2778   -0.3637
SME        HB3     H   HCH2  .          0.2654   -1.2789   -0.1523
SME        HG2     H   HCH2  .         -1.5175   -0.0415    1.1302
SME        HG3     H   HCH2  .         -0.6031    1.4916    0.9262
SME        HE1     H   HCH3  .          0.1844    0.7508    4.5938
SME        HE2     H   HCH3  .         -0.3847    1.9581    3.3785
SME        HE3     H   HCH3  .         -1.3887    0.5152    3.7707
SME        HXT     H   HOH1  .          1.4804    1.3397   -3.6453
#
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
SME   N       CA    single        1.447 0.020
SME   N      H      single        1.001 0.020
SME   N      H2     single        1.003 0.020
SME   CA      CB    single        1.541 0.020
SME   CA      C     single        1.520 0.020
SME   CA     HA     single        1.133 0.020
SME   CB      CG    single        1.505 0.020
SME   CB     HB2    single        1.123 0.020
SME   CB     HB3    single        1.123 0.020
SME   CG      S     single        1.764 0.020
SME   CG     HG2    single        1.118 0.020
SME   CG     HG3    single        1.118 0.020
SME   S       OE    double        1.489 0.020
SME   S       CE    single        1.737 0.020
SME   CE     HE1    single        1.116 0.020
SME   CE     HE2    single        1.113 0.020
SME   CE     HE3    single        1.114 0.020
SME   C       O     double        1.232 0.020
SME   C       OXT   single        1.361 0.020
SME   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
SME  H2       N      H            109.59 3.000
SME  H2       N       CA          111.20 3.000
SME  H        N       CA          110.08 3.000
SME  HA       CA      C           107.71 3.000
SME  HA       CA      CB          108.06 3.000
SME   C       CA      CB          106.85 3.000
SME  HA       CA      N           106.81 3.000
SME   C       CA      N           110.47 3.000
SME   CB      CA      N           116.61 3.000
SME  HB3      CB     HB2          107.88 3.000
SME  HB3      CB      CG          109.84 3.000
SME  HB2      CB      CG          109.68 3.000
SME  HB3      CB      CA          109.84 3.000
SME  HB2      CB      CA          107.92 3.000
SME   CG      CB      CA          111.59 3.000
SME  HG3      CG     HG2          106.93 3.000
SME  HG3      CG      S           109.21 3.000
SME  HG2      CG      S           111.23 3.000
SME  HG3      CG      CB          110.14 3.000
SME  HG2      CG      CB          110.20 3.000
SME   S       CG      CB          109.10 3.000
SME   CE      S       OE          105.71 3.000
SME   CE      S       CG           98.96 3.000
SME   OE      S       CG          105.26 3.000
SME  HE3      CE     HE2          107.95 3.000
SME  HE3      CE     HE1          106.86 3.000
SME  HE2      CE     HE1          108.16 3.000
SME  HE3      CE      S           114.02 3.000
SME  HE2      CE      S           110.81 3.000
SME  HE1      CE      S           108.83 3.000
SME   OXT     C       O           117.35 3.000
SME   OXT     C       CA          113.30 3.000
SME   O       C       CA          129.35 3.000
SME  HXT      OXT     C           109.58 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
SME CONST_01       HXT     OXT     C       CA          180.00   0.0 0
SME Var_01         S       CG      CB      CA         -177.99  30.0 3
SME Var_02         OE      S       CG      CB          -76.49  30.0 3
SME Var_03        HE1      CE      S       CG         -179.17  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
SME 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
SME plan-1     CA 0.020
SME plan-1      C 0.020
SME plan-1      O 0.020
SME plan-1    OXT 0.020
SME plan-1    HXT 0.020
