# 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 15:27:17 2012
#
#   Inital geometry file: a 44 line input string
#   Ligand name: S-methyl-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CSC[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
SMC        SMC 'S-methyl-L-cysteine      ' L-peptide 17 8 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_SMC
#
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
SMC         N      N   NH2   .         -1.7180    0.1558   -0.4148
SMC         CA     C   CH1   .         -0.3074    0.4274   -0.5709
SMC         CB     C   CH2   .          0.6249   -0.1432    0.5068
SMC         SG     S   S2    .          0.1755    0.5656    2.0618
SMC         CS     C   CH3   .          0.7519   -0.6335    3.2017
SMC         C      C   C     .          0.1866   -0.1220   -1.9016
SMC         O      O   O     .          0.0246   -1.2454   -2.3805
SMC         OXT    O   OH1   .          0.8981    0.7777   -2.6305
SMC        H       H   HNH2  .         -2.0217    0.4487    0.4951
SMC        H2      H   HNH2  .         -1.9152   -0.8183   -0.5422
SMC        HA      H   HCH1  .         -0.1845    1.5546   -0.5873
SMC        HB2     H   HCH2  .          1.6800    0.1229    0.2547
SMC        HB3     H   HCH2  .          0.5513   -1.2571    0.5427
SMC        HCS1    H   HCH3  .          0.4714   -0.2552    4.2124
SMC        HCS2    H   HCH3  .          0.2773   -1.6272    3.0400
SMC        HCS3    H   HCH3  .          1.8572   -0.7551    3.1544
SMC        HXT     H   HOH1  .          1.1844    0.3692   -3.4648
#
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
SMC   N       CA    single        1.445 0.020
SMC   N      H      single        1.003 0.020
SMC   N      H2     single        1.002 0.020
SMC   CA      CB    single        1.535 0.020
SMC   CA      C     single        1.522 0.020
SMC   CA     HA     single        1.134 0.020
SMC   CB      SG    single        1.767 0.020
SMC   CB     HB2    single        1.117 0.020
SMC   CB     HB3    single        1.117 0.020
SMC   SG      CS    single        1.752 0.020
SMC   CS     HCS1   single        1.115 0.020
SMC   CS     HCS2   single        1.113 0.020
SMC   CS     HCS3   single        1.113 0.020
SMC   C       O     double        1.232 0.020
SMC   C       OXT   single        1.359 0.020
SMC   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
SMC  H2       N      H            109.86 3.000
SMC  H2       N       CA          111.17 3.000
SMC  H        N       CA          109.80 3.000
SMC  HA       CA      C           108.12 3.000
SMC  HA       CA      CB          108.29 3.000
SMC   C       CA      CB          106.41 3.000
SMC  HA       CA      N           107.11 3.000
SMC   C       CA      N           110.09 3.000
SMC   CB      CA      N           116.56 3.000
SMC  HB3      CB     HB2          107.88 3.000
SMC  HB3      CB      SG          110.79 3.000
SMC  HB2      CB      SG          110.08 3.000
SMC  HB3      CB      CA          110.69 3.000
SMC  HB2      CB      CA          109.07 3.000
SMC   SG      CB      CA          108.32 3.000
SMC   CS      SG      CB          102.38 3.000
SMC  HCS3     CS     HCS2         108.65 3.000
SMC  HCS3     CS     HCS1         108.99 3.000
SMC  HCS2     CS     HCS1         109.11 3.000
SMC  HCS3     CS      SG          111.95 3.000
SMC  HCS2     CS      SG          112.10 3.000
SMC  HCS1     CS      SG          105.95 3.000
SMC   OXT     C       O           117.64 3.000
SMC   OXT     C       CA          113.57 3.000
SMC   O       C       CA          128.78 3.000
SMC  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
SMC CONST_01       HXT     OXT     C       CA         -180.00   0.0 0
SMC Var_01        HCS1     CS      SG      CB         -178.50  30.0 3
SMC Var_02        HB2      CB      SG      CS          -85.34  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
SMC 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
SMC plan-1     CA 0.020
SMC plan-1      C 0.020
SMC plan-1      O 0.020
SMC plan-1    OXT 0.020
SMC plan-1    HXT 0.020
