# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:43:21 2016
#
#   Inital geometry file: a 87 line input string
#   Ligand name: N,N-bis(3-sulfanylpropyl)-L-asparagine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)N(CCCS)CCCS)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
823        823 'N,N-bis(3-sulfanylpropyl)-L-asparagine' L-peptide 36 17 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_823
#
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
823         C      C   C      0    .       3.5485   -0.8712    0.2524
823         N      N   NH2    0    .       2.3265   -2.7079   -0.9899
823         CA     C   CH1    0    .       2.2049   -1.4264   -0.3343
823         CB     C   CH2    0    .       1.1855   -1.3782    0.8236
823         CG     C   C      0    .      -0.2164   -1.3267    0.2621
823         OD2    O   O      0    .      -0.7799   -2.3697   -0.1389
823         ND     N   NT     0    .      -0.8968   -0.1118    0.1638
823         O      O   O      0    .       4.4439   -1.6819    0.6013
823         CE     C   CH2    0    .      -2.0966   -0.0269   -0.6296
823         CE2    C   CH2    0    .      -0.3900    1.1167    0.7250
823         CZ2    C   CH2    0    .       0.7377    1.7907   -0.0600
823         CH2    C   CH2    0    .       1.1690    3.0570    0.6309
823         ST2    S   S2     0    .       2.6878    3.6959   -0.0246
823         CZ     C   CH2    0    .      -3.3937    0.0569    0.1870
823         CH     C   CH2    0    .      -4.5735    0.0875   -0.7494
823         ST     S   S2     0    .      -6.0245    0.3835    0.2296
823         H2     H   HNH2   0    .       3.1286   -3.1938   -0.6289
823         H3     H   HNH2   0    .       1.5072   -3.2627   -0.8265
823         H5     H   HCH1   0    .       1.8673   -0.6972   -1.1288
823         H6     H   HCH2   0    .       1.2669   -2.3000    1.4566
823         H7     H   HCH2   0    .       1.4279   -0.4970    1.4704
823         H8     H   HCH2   0    .      -2.0311    0.8870   -1.2885
823         H9     H   HCH2   0    .      -2.1574   -0.9367   -1.2950
823         H10    H   HCH2   0    .      -1.2511    1.8418    0.8106
823         H11    H   HCH2   0    .      -0.0260    0.9111    1.7733
823         H12    H   HCH2   0    .       1.6261    1.0929   -0.1279
823         H13    H   HCH2   0    .       0.4000    2.0148   -1.1042
823         H14    H   HCH2   0    .       0.4179    3.8720    0.4947
823         H15    H   HCH2   0    .       1.2945    2.8737    1.7261
823         H16    H   H      0    .       3.4350    2.5635    0.0147
823         H17    H   HCH2   0    .      -3.4696   -0.8303    0.8691
823         H18    H   HCH2   0    .      -3.3881    0.9782    0.8269
823         H19    H   HCH2   0    .      -4.4556    0.8997   -1.5065
823         H20    H   HCH2   0    .      -4.6641   -0.8826   -1.2944
823         H21    H   H      0    .      -6.9364    0.2807   -0.7187
823         OXT    O   OC    -1    .       3.6220    0.3878    0.3664
#
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
823   C       CA    single        1.568 0.020     1.568
823   C       O     deloc         1.257 0.020     1.257
823   CA      N     single        1.445 0.020     1.445
823   CA      CB    single        1.543 0.020     1.543
823   CB      CG    single        1.511 0.020     1.511
823   OD2     CG    double        1.251 0.020     1.251
823   CG      ND    single        1.396 0.020     1.396
823   ND      CE    single        1.441 0.020     1.441
823   ND      CE2   single        1.443 0.020     1.443
823   CE      CZ    single        1.535 0.020     1.535
823   ST      CH    single        1.775 0.020     1.775
823   CZ      CH    single        1.507 0.020     1.507
823   CE2     CZ2   single        1.530 0.020     1.530
823   CZ2     CH2   single        1.506 0.020     1.506
823   ST2     CH2   single        1.773 0.020     1.773
823   N       H2    single        0.890 0.020     1.040
823   N       H3    single        0.890 0.020     1.040
823   CA      H5    single        0.970 0.020     1.090
823   CB      H6    single        0.970 0.020     1.090
823   CB      H7    single        0.970 0.020     1.090
823   CE      H8    single        0.970 0.020     1.090
823   CE      H9    single        0.970 0.020     1.090
823   CE2     H10   single        0.970 0.020     1.090
823   CE2     H11   single        0.970 0.020     1.090
823   CZ2     H12   single        0.970 0.020     1.090
823   CZ2     H13   single        0.970 0.020     1.090
823   CH2     H14   single        0.970 0.020     1.090
823   CH2     H15   single        0.970 0.020     1.090
823   ST2     H16   single        1.200 0.020     1.300
823   CZ      H17   single        0.970 0.020     1.090
823   CZ      H18   single        0.970 0.020     1.090
823   CH      H19   single        0.970 0.020     1.090
823   CH      H20   single        0.970 0.020     1.090
823   ST      H21   single        1.200 0.020     1.300
823   C       OXT   deloc         1.266 0.020     1.266
#
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
823   OXT     C       O           125.08 3.000
823   OXT     C       CA          115.82 3.000
823   O       C       CA          119.07 3.000
823   H3      N       H2          109.03 3.000
823   H3      N       CA          110.37 3.000
823   H2      N       CA          109.45 3.000
823   H5      CA      CB          108.06 3.000
823   H5      CA      N           106.17 3.000
823   CB      CA      N           115.07 3.000
823   H5      CA      C           106.90 3.000
823   CB      CA      C           105.92 3.000
823   N       CA      C           114.32 3.000
823   H7      CB      H6          107.77 3.000
823   H7      CB      CG          112.87 3.000
823   H6      CB      CG          107.77 3.000
823   H7      CB      CA          108.35 3.000
823   H6      CB      CA          110.48 3.000
823   CG      CB      CA          109.57 3.000
823   ND      CG      OD2         118.90 3.000
823   ND      CG      CB          120.53 3.000
823   OD2     CG      CB          120.56 3.000
823   CE2     ND      CE          117.16 3.000
823   CE2     ND      CG          122.86 3.000
823   CE      ND      CG          119.73 3.000
823   H9      CE      H8          108.16 3.000
823   H9      CE      CZ          108.18 3.000
823   H8      CE      CZ          108.39 3.000
823   H9      CE      ND          108.78 3.000
823   H8      CE      ND          108.71 3.000
823   CZ      CE      ND          114.46 3.000
823   H11     CE2     H10         107.01 3.000
823   H11     CE2     CZ2         108.60 3.000
823   H10     CE2     CZ2         108.55 3.000
823   H11     CE2     ND          108.63 3.000
823   H10     CE2     ND          107.97 3.000
823   CZ2     CE2     ND          115.75 3.000
823   H13     CZ2     H12         107.70 3.000
823   H13     CZ2     CH2         110.23 3.000
823   H12     CZ2     CH2         108.74 3.000
823   H13     CZ2     CE2         110.12 3.000
823   H12     CZ2     CE2         109.73 3.000
823   CH2     CZ2     CE2         110.25 3.000
823   H15     CH2     H14         108.35 3.000
823   H15     CH2     ST2         108.98 3.000
823   H14     CH2     ST2         105.55 3.000
823   H15     CH2     CZ2         110.12 3.000
823   H14     CH2     CZ2         111.42 3.000
823   ST2     CH2     CZ2         112.25 3.000
823   H16     ST2     CH2          99.22 3.000
823   H18     CZ      H17         107.64 3.000
823   H18     CZ      CH          109.99 3.000
823   H17     CZ      CH          109.94 3.000
823   H18     CZ      CE          110.12 3.000
823   H17     CZ      CE          109.73 3.000
823   CH      CZ      CE          109.40 3.000
823   H20     CH      H19         108.04 3.000
823   H20     CH      ST          110.35 3.000
823   H19     CH      ST          109.81 3.000
823   H20     CH      CZ          110.45 3.000
823   H19     CH      CZ          110.70 3.000
823   ST      CH      CZ          107.50 3.000
823   H21     ST      CH           98.95 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
823 CONST_01       CE      ND      CG      CB          166.48   0.0 0
823 CONST_02       CE2     ND      CG      CB           -7.65   0.0 0
823 CONST_03       CE      ND      CG      OD2         -12.59   0.0 0
823 CONST_04       CE2     ND      CG      OD2         173.29   0.0 0
823 Var_01         OD2     CG      CB      CA           80.12  30.0 3
823 Var_02         CZ      CE      ND      CG          105.90  30.0 3
823 Var_03         CZ2     CE2     ND      CG           76.59  30.0 3
823 Var_04         CH      CZ      CE      ND         -177.84  30.0 3
823 Var_05         CH2     CZ2     CE2     ND          179.90  30.0 3
823 Var_06         ST      CH      CZ      CE         -173.21  30.0 3
823 Var_07         ST2     CH2     CZ2     CE2         167.68  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
823 chir_01   CA      C       N       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
823 plan-1     CB 0.020
823 plan-1     CG 0.020
823 plan-1    OD2 0.020
823 plan-1     ND 0.020
823 plan-1     CE 0.020
823 plan-1    CE2 0.020
823 plan-2      C 0.020
823 plan-2     CA 0.020
823 plan-2      O 0.020
823 plan-2    OXT 0.020
