# 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 15:18:10 2012
#
#   Inital geometry file: a 50 line input string
#   Ligand name: N,S-dimethyl-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CN[C@@H](CSC)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
N2C        N2C 'N,S-dimethyl-L-cysteine  ' L-peptide 20 9 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_N2C
#
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
N2C         N      N   NH1   .          3.1393   -1.4092   -0.8649
N2C         CA     C   CH1   .          1.7213   -1.1473   -0.6552
N2C         CB     C   CH2   .          1.4243   -0.3603    0.6254
N2C         SG     S   S2    .         -0.2747   -0.4869    1.0903
N2C         CD     C   CH3   .         -0.9393    1.0803    0.6631
N2C         CN     C   CH3   .          3.4497   -2.7804   -1.1673
N2C         C      C   C     .          1.1899   -0.3659   -1.8546
N2C         O      O   O     .          1.3763    0.8119   -2.1684
N2C         OXT    O   OH1   .          0.3988   -1.1082   -2.6765
N2C        H       H   HNH1  .          3.6823   -1.0650   -0.0977
N2C        HA      H   HCH1  .          1.1239   -2.1130   -0.6216
N2C        HB2     H   HCH2  .          1.7267    0.7081    0.4949
N2C        HB3     H   HCH2  .          2.0026   -0.7866    1.4833
N2C        HD1     H   HCH3  .         -2.0467    0.9727    0.7173
N2C        HD2     H   HCH3  .         -0.6460    1.3905   -0.3670
N2C        HD3     H   HCH3  .         -0.6142    1.8683    1.3772
N2C        HN1     H   HCH3  .          2.8555   -3.0988   -2.0668
N2C        HN2     H   HCH3  .          3.2239   -3.4914   -0.3252
N2C        HN3     H   HCH3  .          4.5434   -2.8455   -1.4089
N2C        HXT     H   HOH1  .          0.0918   -0.5603   -3.4183
#
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
N2C   N       CA    single        1.457 0.020
N2C   N       CN    single        1.438 0.020
N2C   N      H      single        1.001 0.020
N2C   CA      CB    single        1.532 0.020
N2C   CA      C     single        1.527 0.020
N2C   CA     HA     single        1.136 0.020
N2C   CB      SG    single        1.766 0.020
N2C   CB     HB2    single        1.118 0.020
N2C   CB     HB3    single        1.119 0.020
N2C   SG      CD    single        1.755 0.020
N2C   CD     HD1    single        1.114 0.020
N2C   CD     HD2    single        1.115 0.020
N2C   CD     HD3    single        1.112 0.020
N2C   CN     HN1    single        1.124 0.020
N2C   CN     HN2    single        1.125 0.020
N2C   CN     HN3    single        1.122 0.020
N2C   C       O     double        1.233 0.020
N2C   C       OXT   single        1.361 0.020
N2C   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
N2C  H        N       CN          111.84 3.000
N2C  H        N       CA          110.85 3.000
N2C   CN      N       CA          114.31 3.000
N2C  HA       CA      C           105.97 3.000
N2C  HA       CA      CB          108.06 3.000
N2C   C       CA      CB          109.04 3.000
N2C  HA       CA      N           111.30 3.000
N2C   C       CA      N           108.52 3.000
N2C   CB      CA      N           113.65 3.000
N2C  HB3      CB     HB2          108.29 3.000
N2C  HB3      CB      SG          105.55 3.000
N2C  HB2      CB      SG          111.06 3.000
N2C  HB3      CB      CA          110.18 3.000
N2C  HB2      CB      CA          109.93 3.000
N2C   SG      CB      CA          111.70 3.000
N2C   CD      SG      CB          103.66 3.000
N2C  HD3      CD     HD2          108.62 3.000
N2C  HD3      CD     HD1          109.14 3.000
N2C  HD2      CD     HD1          109.47 3.000
N2C  HD3      CD      SG          111.45 3.000
N2C  HD2      CD      SG          111.94 3.000
N2C  HD1      CD      SG          106.16 3.000
N2C  HN3      CN     HN2          108.67 3.000
N2C  HN3      CN     HN1          109.06 3.000
N2C  HN2      CN     HN1          108.29 3.000
N2C  HN3      CN      N           108.12 3.000
N2C  HN2      CN      N           113.70 3.000
N2C  HN1      CN      N           108.93 3.000
N2C   OXT     C       O           117.07 3.000
N2C   OXT     C       CA          113.43 3.000
N2C   O       C       CA          129.51 3.000
N2C  HXT      OXT     C           109.70 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
N2C CONST_01       HXT     OXT     C       CA         -180.00   0.0 0
N2C Var_01        HN1      CN      N       CA           56.02  30.0 3
N2C Var_02        HD1      CD      SG      CB          167.28  30.0 3
N2C Var_03        HB2      CB      SG      CD           17.62  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
N2C 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
N2C plan-1     CA 0.020
N2C plan-1      C 0.020
N2C plan-1      O 0.020
N2C plan-1    OXT 0.020
N2C plan-1    HXT 0.020
