# 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 15:27:39 2012
#
#   Inital geometry file: a 43 line input string
#   Ligand name: S-nitroso-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSN=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
SNC        SNC 'S-nitroso-L-cysteine     ' L-peptide 15 9 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_SNC
#
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
SNC         N      N   NH2   .          1.6946    0.2201    0.9227
SNC         CA     C   CH1   .          0.2750    0.4477    1.0466
SNC         CB     C   CH2   .         -0.6163   -0.1170   -0.0682
SNC         SG     S   S2    .         -0.1893    0.6825   -1.6025
SNC         ND     N   N     .         -0.1412   -0.6144   -2.6943
SNC         OE     O   O     .          0.0871   -0.4433   -3.8053
SNC         C      C   C     .         -0.2369   -0.1592    2.3462
SNC         O      O   O     .         -0.0669   -1.2983    2.7836
SNC         OXT    O   OH1   .         -0.9746    0.7043    3.0927
SNC        H       H   HNH2  .          2.0331    0.5974    0.0596
SNC        H2      H   HNH2  .          1.9188   -0.7531    0.9901
SNC        HA      H   HCH1  .          0.1179    1.5697    1.0951
SNC        HB2     H   HCH2  .         -0.5152   -1.2275   -0.1339
SNC        HB3     H   HCH2  .         -1.6848    0.1266    0.1529
SNC        HXT     H   HOH1  .         -1.2722    0.2626    3.9058
#
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
SNC   N       CA    single        1.443 0.020
SNC   N      H      single        1.001 0.020
SNC   N      H2     single        1.001 0.020
SNC   CA      CB    single        1.535 0.020
SNC   CA      C     single        1.523 0.020
SNC   CA     HA     single        1.134 0.020
SNC   CB      SG    single        1.782 0.020
SNC   CB     HB2    single        1.117 0.020
SNC   CB     HB3    single        1.118 0.020
SNC   SG      ND    single        1.696 0.020
SNC   ND      OE    double        1.147 0.020
SNC   C       O     double        1.232 0.020
SNC   C       OXT   single        1.359 0.020
SNC   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
SNC  H2       N      H            110.41 3.000
SNC  H2       N       CA          111.59 3.000
SNC  H        N       CA          110.32 3.000
SNC  HA       CA      C           108.13 3.000
SNC  HA       CA      CB          108.34 3.000
SNC   C       CA      CB          106.14 3.000
SNC  HA       CA      N           107.22 3.000
SNC   C       CA      N           109.94 3.000
SNC   CB      CA      N           116.80 3.000
SNC  HB3      CB     HB2          108.35 3.000
SNC  HB3      CB      SG          107.55 3.000
SNC  HB2      CB      SG          111.95 3.000
SNC  HB3      CB      CA          109.34 3.000
SNC  HB2      CB      CA          110.85 3.000
SNC   SG      CB      CA          108.73 3.000
SNC   ND      SG      CB          102.59 3.000
SNC   OE      ND      SG          121.00 3.000
SNC   OXT     C       O           117.86 3.000
SNC   OXT     C       CA          113.45 3.000
SNC   O       C       CA          128.68 3.000
SNC  HXT      OXT     C           109.69 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
SNC CONST_01       HXT     OXT     C       CA         -180.00   0.0 0
SNC Var_01        HB2      CB      SG      ND           12.98  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
SNC 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
SNC plan-1     CA 0.020
SNC plan-1      C 0.020
SNC plan-1      O 0.020
SNC plan-1    OXT 0.020
SNC plan-1    HXT 0.020
