# 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 15:18:24 2012
#
#   Inital geometry file: a 44 line input string
#   Ligand name: N-methyl-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CN[C@@H](CS)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
NCY        NCY 'N-methyl-L-cysteine      ' L-peptide 17 8 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_NCY
#
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
NCY         N      N   NH1   .          3.1039   -1.3854   -0.8520
NCY         CA     C   CH1   .          1.6493   -1.3161   -0.8996
NCY         CB     C   CH2   .          1.0516   -0.4225    0.1918
NCY         SG     S   S2    .         -0.7101   -0.4934    0.2449
NCY         CN     C   CH3   .          3.6417   -2.7029   -1.0592
NCY         C      C   C     .          1.2180   -0.7805   -2.2630
NCY         O      O   O     .          0.9522    0.3775   -2.5926
NCY         OXT    O   OH1   .          1.1235   -1.7372   -3.2250
NCY        H       H   HNH1  .          3.4503   -0.9710   -0.0080
NCY        HA      H   HCH1  .          1.1813   -2.3473   -0.8096
NCY        HB2     H   HCH2  .          1.4062    0.6288    0.0539
NCY        HB3     H   HCH2  .          1.3766   -0.7776    1.2031
NCY        HG      H   H     .         -0.9968    0.3910   -0.7021
NCY        HCN1    H   HCH3  .          3.2726   -3.0966   -2.0441
NCY        HCN2    H   HCH3  .          3.3585   -3.4379   -0.2561
NCY        HCN3    H   HCH3  .          4.7602   -2.6213   -1.0938
NCY        HXT     H   HOH1  .          0.8462   -1.3316   -4.0637
#
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
NCY   N       CA    single        1.457 0.020
NCY   N       CN    single        1.438 0.020
NCY   N      H      single        1.002 0.020
NCY   CA      CB    single        1.532 0.020
NCY   CA      C     single        1.527 0.020
NCY   CA     HA     single        1.136 0.020
NCY   CB      SG    single        1.764 0.020
NCY   CB     HB2    single        1.118 0.020
NCY   CB     HB3    single        1.120 0.020
NCY   SG     HG     single        1.327 0.020
NCY   CN     HCN1   single        1.123 0.020
NCY   CN     HCN2   single        1.125 0.020
NCY   CN     HCN3   single        1.122 0.020
NCY   C       O     double        1.233 0.020
NCY   C       OXT   single        1.360 0.020
NCY   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
NCY  H        N       CN          111.78 3.000
NCY  H        N       CA          110.67 3.000
NCY   CN      N       CA          114.34 3.000
NCY  HA       CA      C           105.83 3.000
NCY  HA       CA      CB          108.20 3.000
NCY   C       CA      CB          108.74 3.000
NCY  HA       CA      N           111.44 3.000
NCY   C       CA      N           109.14 3.000
NCY   CB      CA      N           113.20 3.000
NCY  HB3      CB     HB2          108.51 3.000
NCY  HB3      CB      SG          104.47 3.000
NCY  HB2      CB      SG          110.99 3.000
NCY  HB3      CB      CA          110.19 3.000
NCY  HB2      CB      CA          109.69 3.000
NCY   SG      CB      CA          112.81 3.000
NCY  HG       SG      CB           99.64 3.000
NCY  HCN3     CN     HCN2         108.69 3.000
NCY  HCN3     CN     HCN1         109.03 3.000
NCY  HCN2     CN     HCN1         108.32 3.000
NCY  HCN3     CN      N           108.10 3.000
NCY  HCN2     CN      N           113.68 3.000
NCY  HCN1     CN      N           108.95 3.000
NCY   OXT     C       O           117.17 3.000
NCY   OXT     C       CA          113.86 3.000
NCY   O       C       CA          128.98 3.000
NCY  HXT      OXT     C           109.67 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
NCY CONST_01       HXT     OXT     C       CA         -180.00   0.0 0
NCY Var_01        HCN1     CN      N       CA           56.63  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
NCY 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
NCY plan-1     CA 0.020
NCY plan-1      C 0.020
NCY plan-1      O 0.020
NCY plan-1    OXT 0.020
NCY plan-1    HXT 0.020
