# 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 15:06:31 2012
#
#   Inital geometry file: a 56 line input string
#   Ligand name: S-ethyl-L-homocysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CCSCC[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
ESC        ESC 'S-ethyl-L-homocysteine   ' L-peptide 23 10 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_ESC
#
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
ESC         N      N   NH2   .          1.2255   -1.2352   -2.9079
ESC         CA     C   CH1   .          1.1838   -0.5221   -1.6489
ESC         CB     C   CH2   .         -0.0601   -0.7462   -0.7674
ESC         CG     C   CH2   .         -0.3959   -2.2016   -0.5785
ESC         SD     S   S2    .         -1.7122   -2.2916    0.5984
ESC         C      C   C     .          2.4142   -0.8466   -0.8170
ESC         O      O   O     .          3.0256   -1.9126   -0.7164
ESC         CD     C   CH2   .         -1.7267   -4.0188    0.9895
ESC         CE     C   CH3   .         -2.7936   -4.2400    2.0205
ESC         OXT    O   OH1   .          2.8756    0.2111   -0.0973
ESC        H       H   HNH2  .          0.3087   -1.2783   -3.3076
ESC        H2      H   HNH2  .          1.5837   -2.1630   -2.7856
ESC        HCA1    H   HCH1  .          1.2233    0.5832   -1.8992
ESC        HB2     H   HCH2  .         -0.9281   -0.2145   -1.2394
ESC        HB3     H   HCH2  .          0.1264   -0.2641    0.2296
ESC        HG2     H   HCH2  .         -0.7162   -2.6665   -1.5424
ESC        HG3     H   HCH2  .          0.4970   -2.7694   -0.2115
ESC        HD2     H   HCH2  .         -1.9345   -4.6176    0.0698
ESC        HD3     H   HCH2  .         -0.7275   -4.3310    1.3791
ESC        HE1     H   HCH3  .         -2.5800   -3.6518    2.9469
ESC        HE2     H   HCH3  .         -3.7951   -3.9329    1.6298
ESC        HE3     H   HCH3  .         -2.8403   -5.3229    2.2947
ESC        HXT     H   HOH1  .          3.6593   -0.0567    0.4115
#
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
ESC   N       CA    single        1.448 0.020
ESC   N      H      single        1.001 0.020
ESC   N      H2     single        1.002 0.020
ESC   CA      CB    single        1.541 0.020
ESC   CA      C     single        1.520 0.020
ESC   CA     HCA1   single        1.134 0.020
ESC   CB      CG    single        1.506 0.020
ESC   CB     HB2    single        1.122 0.020
ESC   CB     HB3    single        1.123 0.020
ESC   CG      SD    single        1.768 0.020
ESC   CG     HG2    single        1.117 0.020
ESC   CG     HG3    single        1.120 0.020
ESC   SD      CD    single        1.771 0.020
ESC   C       O     double        1.233 0.020
ESC   C       OXT   single        1.360 0.020
ESC   CD      CE    single        1.500 0.020
ESC   CD     HD2    single        1.117 0.020
ESC   CD     HD3    single        1.117 0.020
ESC   CE     HE1    single        1.118 0.020
ESC   CE     HE2    single        1.118 0.020
ESC   CE     HE3    single        1.118 0.020
ESC   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
ESC  H2       N      H            109.65 3.000
ESC  H2       N       CA          111.12 3.000
ESC  H        N       CA          110.01 3.000
ESC  HCA1     CA      C           107.50 3.000
ESC  HCA1     CA      CB          107.22 3.000
ESC   C       CA      CB          108.01 3.000
ESC  HCA1     CA      N           106.69 3.000
ESC   C       CA      N           110.34 3.000
ESC   CB      CA      N           116.68 3.000
ESC  HB3      CB     HB2          107.37 3.000
ESC  HB3      CB      CG          109.91 3.000
ESC  HB2      CB      CG          109.77 3.000
ESC  HB3      CB      CA          108.15 3.000
ESC  HB2      CB      CA          108.36 3.000
ESC   CG      CB      CA          113.10 3.000
ESC  HG3      CG     HG2          107.48 3.000
ESC  HG3      CG      SD          110.46 3.000
ESC  HG2      CG      SD          109.86 3.000
ESC  HG3      CG      CB          110.70 3.000
ESC  HG2      CG      CB          110.98 3.000
ESC   SD      CG      CB          107.38 3.000
ESC   CD      SD      CG          101.70 3.000
ESC   OXT     C       O           117.45 3.000
ESC   OXT     C       CA          113.46 3.000
ESC   O       C       CA          129.08 3.000
ESC  HD3      CD     HD2          107.68 3.000
ESC  HD3      CD      CE          110.81 3.000
ESC  HD2      CD      CE          110.77 3.000
ESC  HD3      CD      SD          110.02 3.000
ESC  HD2      CD      SD          110.03 3.000
ESC   CE      CD      SD          107.55 3.000
ESC  HE3      CE     HE2          108.32 3.000
ESC  HE3      CE     HE1          108.32 3.000
ESC  HE2      CE     HE1          108.43 3.000
ESC  HE3      CE      CD          109.95 3.000
ESC  HE2      CE      CD          110.88 3.000
ESC  HE1      CE      CD          110.86 3.000
ESC  HXT      OXT     C           109.65 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
ESC CONST_01       HXT     OXT     C       CA          180.00   0.0 0
ESC Var_01         SD      CG      CB      CA          173.39  30.0 3
ESC Var_02         CE      CD      SD      CG          178.67  30.0 3
ESC Var_03        HE1      CE      CD      SD          -60.48  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
ESC 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
ESC plan-1     CA 0.020
ESC plan-1      C 0.020
ESC plan-1      O 0.020
ESC plan-1    OXT 0.020
ESC plan-1    HXT 0.020
