# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:00:18 2016
#
#   Inital geometry file: a 53 line input string
#   Ligand name: (3S)-3-(methylsulfanyl)-L-aspartic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CS[C@@H]([C@H](N)C(O)=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
0TD        0TD '(3S)-3-(methylsulfanyl)-L-aspartic acid' L-peptide 18 11 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_0TD
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
0TD         N      N   NH2    0    .      -0.7947    1.5838   -1.2923
0TD         CA     C   CH1    0    .      -1.0026    0.5034   -0.3498
0TD         C      C   C      0    .      -1.9722    0.8821    0.8149
0TD         O      O   O      0    .      -2.1190    2.0914    1.1596
0TD         CSB    C   CH3    0    .       2.7780    0.2409    1.4109
0TD         SB     S   S2     0    .       1.2946    1.0941    1.0278
0TD         CB     C   CH1    0    .       0.2714   -0.1518    0.2055
0TD         CG     C   C      0    .       1.0894   -0.9034   -0.8560
0TD         OD2    O   OC    -1    .       1.1943   -0.4614   -2.0374
0TD         OD1    O   O      0    .       1.6693   -1.9777   -0.4943
0TD         H1     H   HNH2   0    .      -0.6388    2.4335   -0.7810
0TD         H2     H   HNH2   0    .       0.0211    1.3824   -1.8454
0TD         H4     H   HCH1   0    .      -1.5206   -0.3221   -0.9290
0TD         H6     H   HCH1   0    .      -0.0427   -0.8855    0.9903
0TD         OXT    O   OC    -1    .      -2.6153   -0.0649    1.3596
0TD         H3     H   HCH3   0    .       2.8633    0.1078    2.5127
0TD         H5     H   HCH3   0    .       2.8123   -0.7632    0.9192
0TD         H8     H   HCH3   0    .       3.6441    0.8460    1.0615
#
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
_chem_comp_bond.value_dist_neutron
0TD   O       C     deloc         1.266 0.020     1.266
0TD   CSB     SB    single        1.754 0.020     1.754
0TD   C       CA    single        1.562 0.020     1.562
0TD   CA      N     single        1.449 0.020     1.449
0TD   CA      CB    single        1.536 0.020     1.536
0TD   SB      CB    single        1.810 0.020     1.810
0TD   CB      CG    single        1.536 0.020     1.536
0TD   CG      OD1   deloc         1.273 0.020     1.273
0TD   CG      OD2   deloc         1.266 0.020     1.266
0TD   N       H1    single        0.890 0.020     1.040
0TD   N       H2    single        0.890 0.020     1.040
0TD   CA      H4    single        0.970 0.020     1.090
0TD   CB      H6    single        0.970 0.020     1.090
0TD   C       OXT   deloc         1.268 0.020     1.268
0TD   CSB     H3    single        0.970 0.020     1.090
0TD   CSB     H5    single        0.970 0.020     1.090
0TD   CSB     H8    single        0.970 0.020     1.090
#
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
0TD   H2      N       H1          108.87 3.000
0TD   H2      N       CA          108.95 3.000
0TD   H1      N       CA          108.79 3.000
0TD   H4      CA      CB          104.66 3.000
0TD   H4      CA      C           105.89 3.000
0TD   CB      CA      C           110.40 3.000
0TD   H4      CA      N           106.03 3.000
0TD   CB      CA      N           115.73 3.000
0TD   C       CA      N           113.16 3.000
0TD   OXT     C       O           122.53 3.000
0TD   OXT     C       CA          117.01 3.000
0TD   O       C       CA          120.44 3.000
0TD   H8      CSB     H5          109.04 3.000
0TD   H8      CSB     H3          108.43 3.000
0TD   H5      CSB     H3          108.99 3.000
0TD   H8      CSB     SB          108.98 3.000
0TD   H5      CSB     SB          111.51 3.000
0TD   H3      CSB     SB          109.83 3.000
0TD   CB      SB      CSB         104.04 3.000
0TD   H6      CB      CG          108.25 3.000
0TD   H6      CB      SB          106.94 3.000
0TD   CG      CB      SB          110.47 3.000
0TD   H6      CB      CA          107.47 3.000
0TD   CG      CB      CA          113.60 3.000
0TD   SB      CB      CA          109.85 3.000
0TD   OD1     CG      OD2         121.46 3.000
0TD   OD2     CG      CB          121.21 3.000
0TD   OD1     CG      CB          117.32 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
0TD Var_01         H3      CSB     SB      CB         -111.10  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
0TD chir_01   CA      C       N       CB    negativ
0TD chir_02   CB      SB      CA      CG    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
0TD plan-1     CA 0.020
0TD plan-1      C 0.020
0TD plan-1      O 0.020
0TD plan-1    OXT 0.020
0TD plan-2     CB 0.020
0TD plan-2     CG 0.020
0TD plan-2    OD2 0.020
0TD plan-2    OD1 0.020
