# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:42:10 2016
#
#   Inital geometry file: a 52 line input string
#   Ligand name: (4R)-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
81R        81R '(4R)-4,5-disulfanyl-L-norvaline' L-peptide 20 10 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_81R
#
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
81R         N      N   NH2    0    .      -2.6476   -1.6988   -0.6103
81R         CA     C   CH1    0    .      -1.7265   -0.6599   -0.1630
81R         CB     C   CH2    0    .      -0.4118   -0.6875   -0.9536
81R         CG     C   CH1    0    .       0.7132   -0.0519   -0.1718
81R         CD1    C   CH2    0    .       1.8830    0.3283   -1.0495
81R         SE     S   S2     0    .       3.3202   -0.2694   -0.1867
81R         SD2    S   S2     0    .       1.4273   -1.0887    1.1135
81R         C      C   C      0    .      -2.3161    0.7890   -0.2345
81R         O      O   O      0    .      -3.4210    0.9505   -0.8242
81R         H1     H   HNH2   0    .      -3.5075   -1.5694   -0.1045
81R         H2     H   HNH2   0    .      -2.8659   -1.5266   -1.5770
81R         H4     H   HCH1   0    .      -1.4953   -0.8714    0.9216
81R         H5     H   HCH2   0    .      -0.1301   -1.7354   -1.2398
81R         H6     H   HCH2   0    .      -0.5591   -0.1091   -1.9057
81R         H7     H   HCH1   0    .       0.2983    0.8535    0.3702
81R         H8     H   HCH2   0    .       1.8184   -0.1481   -2.0566
81R         H9     H   HCH2   0    .       1.9264    1.4331   -1.1951
81R         H10    H   H      0    .       4.2494    0.3586   -0.8905
81R         H11    H   H      0    .       1.1331   -2.2872    0.6420
81R         OXT    O   OC    -1    .      -1.6539    1.7168    0.3099
#
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
81R   C       O     deloc         1.263 0.020     1.263
81R   C       CA    single        1.566 0.020     1.566
81R   CA      N     single        1.459 0.020     1.459
81R   CA      CB    single        1.534 0.020     1.534
81R   CB      CG    single        1.510 0.020     1.510
81R   CG      SD2   single        1.799 0.020     1.799
81R   CG      CD1   single        1.511 0.020     1.511
81R   CD1     SE    single        1.780 0.020     1.780
81R   N       H1    single        0.890 0.020     1.040
81R   N       H2    single        0.890 0.020     1.040
81R   CA      H4    single        0.970 0.020     1.090
81R   CB      H5    single        0.970 0.020     1.090
81R   CB      H6    single        0.970 0.020     1.090
81R   CG      H7    single        0.970 0.020     1.090
81R   CD1     H8    single        0.970 0.020     1.090
81R   CD1     H9    single        0.970 0.020     1.090
81R   SE      H10   single        1.200 0.020     1.300
81R   SD2     H11   single        1.200 0.020     1.300
81R   C       OXT   deloc         1.263 0.020     1.263
#
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
81R   H2      N       H1          106.00 3.000
81R   H2      N       CA          108.05 3.000
81R   H1      N       CA          107.10 3.000
81R   H4      CA      C           107.12 3.000
81R   H4      CA      CB          108.43 3.000
81R   C       CA      CB          108.40 3.000
81R   H4      CA      N           106.89 3.000
81R   CB      CA      N           111.73 3.000
81R   C       CA      N           114.03 3.000
81R   H6      CB      H5          107.30 3.000
81R   H6      CB      CG          108.64 3.000
81R   H5      CB      CG          109.76 3.000
81R   H6      CB      CA          108.36 3.000
81R   H5      CB      CA          111.30 3.000
81R   CG      CB      CA          111.35 3.000
81R   H7      CG      SD2         105.30 3.000
81R   H7      CG      CD1         111.10 3.000
81R   SD2     CG      CD1         104.64 3.000
81R   H7      CG      CB          108.12 3.000
81R   CD1     CG      CB          112.46 3.000
81R   SD2     CG      CB          115.02 3.000
81R   H9      CD1     H8          107.90 3.000
81R   H9      CD1     SE          111.39 3.000
81R   H8      CD1     SE          109.93 3.000
81R   H9      CD1     CG          110.81 3.000
81R   H8      CD1     CG          111.83 3.000
81R   SE      CD1     CG          105.02 3.000
81R   H10     SE      CD1          98.61 3.000
81R   H11     SD2     CG          100.33 3.000
81R   OXT     C       O           124.47 3.000
81R   OXT     C       CA          117.55 3.000
81R   O       C       CA          117.98 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
81R chir_01   CA      C       N       CB    negativ
81R chir_02   CG      SD2     CD1     CB    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
81R plan-1     CA 0.020
81R plan-1      C 0.020
81R plan-1      O 0.020
81R plan-1    OXT 0.020
