# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:42:20 2016
#
#   Inital geometry file: a 52 line input string
#   Ligand name: (4S)-4,5-disulfanyl-L-norvaline
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[C@H](S)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
81S        81S '(4S)-4,5-disulfanyl-L-norvaline' L-peptide 20 10 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_81S
#
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
81S         N      N   NH2    0    .      -1.5582   -1.2606    1.4686
81S         CA     C   CH1    0    .      -1.4247   -0.1718    0.5090
81S         CB     C   CH2    0    .      -0.3179   -0.4171   -0.5178
81S         CG     C   CH1    0    .       1.0688   -0.2575    0.0581
81S         CD1    C   CH2    0    .       2.1425   -0.7314   -0.8966
81S         SE     S   S2     0    .       3.3958    0.5274   -0.8363
81S         SD2    S   S2     0    .       1.5332    1.4369    0.4515
81S         C      C   C      0    .      -2.7411    0.1737   -0.2686
81S         O      O   O      0    .      -3.7934   -0.4501    0.0440
81S         H1     H   HNH2   0    .      -2.3500   -1.0446    2.0516
81S         H2     H   HNH2   0    .      -1.8048   -2.0952    0.9645
81S         H4     H   HCH1   0    .      -1.1554    0.7533    1.0994
81S         H5     H   HCH2   0    .      -0.4114   -1.4508   -0.9465
81S         H6     H   HCH2   0    .      -0.4739    0.3087   -1.3634
81S         H7     H   HCH1   0    .       1.1378   -0.8033    1.0357
81S         H8     H   HCH2   0    .       2.5460   -1.7239   -0.5892
81S         H9     H   HCH2   0    .       1.7480   -0.8294   -1.9366
81S         H10    H   H      0    .       4.3893   -0.1532   -1.3859
81S         H11    H   H      0    .       0.6897    2.0984   -0.3322
81S         OXT    O   OC    -1    .      -2.6701    1.0725   -1.1515
#
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
81S   O       C     deloc         1.263 0.020     1.263
81S   C       CA    single        1.567 0.020     1.567
81S   SD2     CG    single        1.800 0.020     1.800
81S   CG      CB    single        1.510 0.020     1.510
81S   CG      CD1   single        1.513 0.020     1.513
81S   CB      CA    single        1.530 0.020     1.530
81S   CA      N     single        1.457 0.020     1.457
81S   CD1     SE    single        1.777 0.020     1.777
81S   N       H1    single        0.890 0.020     1.040
81S   N       H2    single        0.890 0.020     1.040
81S   CA      H4    single        0.970 0.020     1.090
81S   CB      H5    single        0.970 0.020     1.090
81S   CB      H6    single        0.970 0.020     1.090
81S   CG      H7    single        0.970 0.020     1.090
81S   CD1     H8    single        0.970 0.020     1.090
81S   CD1     H9    single        0.970 0.020     1.090
81S   SE      H10   single        1.200 0.020     1.300
81S   SD2     H11   single        1.200 0.020     1.300
81S   C       OXT   deloc         1.262 0.020     1.262
#
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
81S   H2      N       H1          105.99 3.000
81S   H2      N       CA          108.20 3.000
81S   H1      N       CA          107.04 3.000
81S   H4      CA      C           106.19 3.000
81S   H4      CA      CB          108.03 3.000
81S   C       CA      CB          108.06 3.000
81S   H4      CA      N           106.82 3.000
81S   CB      CA      N           112.86 3.000
81S   C       CA      N           114.49 3.000
81S   H6      CB      H5          107.18 3.000
81S   H6      CB      CG          110.23 3.000
81S   H5      CB      CG          108.62 3.000
81S   H6      CB      CA          107.50 3.000
81S   H5      CB      CA          110.10 3.000
81S   CG      CB      CA          113.05 3.000
81S   H7      CG      SD2         104.58 3.000
81S   H7      CG      CD1         110.72 3.000
81S   SD2     CG      CD1         104.45 3.000
81S   H7      CG      CB          109.72 3.000
81S   CD1     CG      CB          112.21 3.000
81S   SD2     CG      CB          114.82 3.000
81S   H9      CD1     H8          107.85 3.000
81S   H9      CD1     SE          110.05 3.000
81S   H8      CD1     SE          111.47 3.000
81S   H9      CD1     CG          111.38 3.000
81S   H8      CD1     CG          111.21 3.000
81S   SE      CD1     CG          104.90 3.000
81S   H10     SE      CD1          98.68 3.000
81S   H11     SD2     CG          100.14 3.000
81S   OXT     C       O           124.89 3.000
81S   OXT     C       CA          117.19 3.000
81S   O       C       CA          117.92 3.000
#
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
81S chir_01   CA      C       CB      N     positiv
81S chir_02   CG      SD2     CD1     CB    positiv
#
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
81S plan-1     CA 0.020
81S plan-1      C 0.020
81S plan-1      O 0.020
81S plan-1    OXT 0.020
