# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul  4 09:28:37 2017
#
#   Inital geometry file: a 70 line input string
#   Ligand name: (2~{R})-2-azanyl-3-[[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl]disulfanyl]propanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSSC[C@@H](O)[C@H](O)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
6WK        6WK '(2~{R})-2-azanyl-3-[[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl]disulfanyl]propanoic acid' ligand 29 15 .
2017-07-04 2017-07-04
;
CIF prepared directly in eLBOW
;
#
data_comp_6WK
#
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
6WK         N      N   NH2    0    .      -3.8321    0.8089    0.9187
6WK         CA     C   CH1    0    .      -3.7205    0.0006   -0.2862
6WK         CB     C   CH2    0    .      -2.3512   -0.6185   -0.4787
6WK         SG     S   S2     0    .      -1.0701    0.4463   -1.0839
6WK         C      C   C      0    .      -4.7828   -1.1596   -0.3904
6WK         O      O   O      0    .      -5.7358   -1.1508    0.4348
6WK         C2     C   CH1    0    .       3.5022   -0.1409    0.6415
6WK         O4     O   OH1    0    .       4.0918    0.6266    1.6762
6WK         C3     C   CH1    0    .       2.2852    0.5922    0.0406
6WK         O3     O   OH1    0    .       2.7522    1.8871   -0.3187
6WK         C4     C   CH2    0    .       1.1471    0.6489    1.0441
6WK         SD     S   S2     0    .      -0.2507    1.5733    0.4974
6WK         H1     H   HNH2   0    .      -4.8041    1.0525    1.0211
6WK         H2     H   HNH2   0    .      -3.6002    0.2373    1.7123
6WK         H4     H   HCH1   0    .      -3.9293    0.6870   -1.1586
6WK         H5     H   HCH2   0    .      -2.0137   -1.1597    0.4349
6WK         H6     H   HCH2   0    .      -2.4333   -1.3601   -1.3280
6WK         H8     H   H      0    .       3.1215   -1.6551   -1.9173
6WK         H11    H   HCH1   0    .       3.1638   -1.0889    1.1474
6WK         H12    H   HOH1   0    .       4.2262    1.5189    1.3288
6WK         H13    H   HCH1   0    .       1.9420    0.0603   -0.8926
6WK         H14    H   HOH1   0    .       1.9655    2.4432   -0.4335
6WK         H15    H   HCH2   0    .       0.8600   -0.3908    1.3313
6WK         H16    H   HCH2   0    .       1.4914    1.1849    1.9671
6WK         OXT    O   OC    -1    .      -4.6178   -2.0116   -1.3050
6WK         C1     C   CH2    0    .       4.5388   -0.4489   -0.4304
6WK         H9     H   HCH2   0    .       5.5364   -0.5913    0.0586
6WK         S3     S   S2     0    .       4.2534   -1.9554   -1.3007
6WK         H10    H   HCH2   0    .       4.6137    0.4143   -1.1353
#
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
6WK   O3      C3    single        1.423 0.020     1.423
6WK   C3      C4    single        1.518 0.020     1.518
6WK   C3      C2    single        1.543 0.020     1.543
6WK   SD      C4    single        1.763 0.020     1.763
6WK   SD      SG    single        2.108 0.020     2.108
6WK   O4      C2    single        1.417 0.020     1.417
6WK   C1      C2    single        1.523 0.020     1.523
6WK   C1      S3    single        1.763 0.020     1.763
6WK   SG      CB    single        1.772 0.020     1.772
6WK   CB      CA    single        1.515 0.020     1.515
6WK   CA      N     single        1.455 0.020     1.455
6WK   CA      C     single        1.577 0.020     1.577
6WK   O       C     deloc         1.261 0.020     1.261
6WK   N       H1    single        0.890 0.020     1.040
6WK   N       H2    single        0.890 0.020     1.040
6WK   CA      H4    single        0.970 0.020     1.090
6WK   CB      H5    single        0.970 0.020     1.090
6WK   CB      H6    single        0.970 0.020     1.090
6WK   S3      H8    single        1.200 0.020     1.300
6WK   C1      H9    single        0.970 0.020     1.090
6WK   C1      H10   single        0.970 0.020     1.090
6WK   C2      H11   single        0.970 0.020     1.090
6WK   O4      H12   single        0.850 0.020     0.980
6WK   C3      H13   single        0.970 0.020     1.090
6WK   O3      H14   single        0.850 0.020     0.980
6WK   C4      H15   single        0.970 0.020     1.090
6WK   C4      H16   single        0.970 0.020     1.090
6WK   C       OXT   deloc         1.261 0.020     1.261
#
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
6WK   H2      N       H1          106.26 3.000
6WK   H2      N       CA          108.67 3.000
6WK   H1      N       CA          107.01 3.000
6WK   H4      CA      C           105.76 3.000
6WK   H4      CA      CB          108.50 3.000
6WK   C       CA      CB          107.45 3.000
6WK   H4      CA      N           106.73 3.000
6WK   C       CA      N           114.32 3.000
6WK   CB      CA      N           113.67 3.000
6WK   H6      CB      H5          108.62 3.000
6WK   H6      CB      SG          100.96 3.000
6WK   H5      CB      SG          110.66 3.000
6WK   H6      CB      CA          107.33 3.000
6WK   H5      CB      CA          111.60 3.000
6WK   SG      CB      CA          116.82 3.000
6WK   SD      SG      CB          110.25 3.000
6WK   OXT     C       O           125.34 3.000
6WK   OXT     C       CA          117.20 3.000
6WK   O       C       CA          117.45 3.000
6WK   H11     C2      C3          109.75 3.000
6WK   H11     C2      O4          104.64 3.000
6WK   C3      C2      O4          110.81 3.000
6WK   H11     C2      C1          110.52 3.000
6WK   O4      C2      C1          109.90 3.000
6WK   C3      C2      C1          111.04 3.000
6WK   H12     O4      C2          107.18 3.000
6WK   H13     C3      C4          109.66 3.000
6WK   H13     C3      O3          108.68 3.000
6WK   C4      C3      O3          112.27 3.000
6WK   H13     C3      C2          109.77 3.000
6WK   C4      C3      C2          110.59 3.000
6WK   O3      C3      C2          105.78 3.000
6WK   H14     O3      C3          106.58 3.000
6WK   H16     C4      H15         108.20 3.000
6WK   H16     C4      SD          104.36 3.000
6WK   H15     C4      SD          111.36 3.000
6WK   H16     C4      C3          109.37 3.000
6WK   H15     C4      C3          109.15 3.000
6WK   SD      C4      C3          114.14 3.000
6WK   C4      SD      SG          105.11 3.000
6WK   H10     C1      H9          108.30 3.000
6WK   H10     C1      C2          109.49 3.000
6WK   H9      C1      C2          108.95 3.000
6WK   H10     C1      S3          111.08 3.000
6WK   H9      C1      S3          104.54 3.000
6WK   C2      C1      S3          114.21 3.000
6WK   H8      S3      C1          100.05 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
6WK Var_01         C3      C4      SD      SG           67.93  30.0 3
6WK Var_02         H5      CB      SG      SD          -47.30  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
6WK chir_01   CA      CB      N       C     positiv
6WK chir_02   C2      O4      C3      C1    negativ
6WK chir_03   C3      O3      C2      C4    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
6WK plan-1     CA 0.020
6WK plan-1      C 0.020
6WK plan-1      O 0.020
6WK plan-1    OXT 0.020
