# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 26 19:06:12 2016
#
#   Inital geometry file: a 135 line input string
#   Ligand name: (E)-N~6~-(3-carboxy-1-{[(4-carboxy-2-oxobutyl)sulfonyl]methyl}propylidene)-L-lysine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCCN=C(CCC(O)=O)C[S](=O)(=O)CC(=O)CCC(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
LSO        LSO '(E)-N~6~-(3-carboxy-1-{[(4-carboxy-2-oxobutyl)sulfonyl]methyl}propylidene)-L-lysine' L-peptide 51 28 .
2016-04-26 2016-04-26
;
CIF prepared directly in eLBOW
;
#
data_comp_LSO
#
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
LSO         O      O   O      0    .      -0.2762   -6.8022   -3.6950
LSO         C      C   C      0    .      -0.8580   -5.6971   -3.9160
LSO         CA     C   CH1    0    .      -1.3009   -4.8304   -2.6927
LSO         N      N   NH2    0    .      -1.0413   -5.4543   -1.4003
LSO         CB     C   CH2    0    .      -0.6850   -3.4371   -2.8407
LSO         CG     C   CH2    0    .      -1.1994   -2.4388   -1.8229
LSO         CD     C   CH2    0    .      -0.5558   -1.0810   -2.0195
LSO         CE     C   CH2    0    .      -0.8175   -0.1186   -0.8553
LSO         NZ     N   N      0    .      -1.9432    0.7536   -1.0684
LSO         C4     C   C      0    .      -1.9781    1.9479   -0.5793
LSO         C3     C   CH2    0    .      -0.9174    2.6657    0.2184
LSO         C2     C   CH2    0    .       0.0806    3.3554   -0.6845
LSO         C1     C   C      0    .       1.3004    3.8801    0.0931
LSO         O2     O   OC    -1    .       1.8285    4.9587   -0.3080
LSO         O1     O   O      0    .       1.7423    3.2084    1.0697
LSO         C5     C   CH2    0    .      -3.1916    2.8067   -0.8593
LSO         S6     S   S      0    .      -4.3411    2.8720    0.4172
LSO         O6     O   OS     0    .      -3.9376    3.8298    1.3535
LSO         O5     O   OS     0    .      -4.6776    1.5994    0.8812
LSO         C7     C   CH2    0    .      -5.6345    3.4985   -0.5444
LSO         C8     C   C      0    .      -6.8757    3.9981    0.1574
LSO         O7     O   O      0    .      -7.1028    3.7033    1.3342
LSO         C9     C   CH2    0    .      -7.7621    4.8516   -0.6945
LSO         C10    C   CH2    0    .      -9.1972    4.8995   -0.2303
LSO         C11    C   C      0    .     -10.0024    5.9755   -0.9774
LSO         O3     O   O      0    .      -9.3887    6.9484   -1.5058
LSO         O4     O   OC    -1    .     -11.2609    5.8429   -1.0153
LSO         OXT    O   OC    -1    .      -1.1231   -5.2708   -5.0748
LSO         HA     H   HCH1   0    .      -2.4232   -4.7256   -2.7673
LSO         HN1    H   HNH2   0    .      -1.0810   -6.4526   -1.5333
LSO         HN2    H   HNH2   0    .      -0.0996   -5.2430   -1.1218
LSO        HBC1    H   HCH2   0    .       0.4315   -3.5107   -2.7609
LSO        HBC2    H   HCH2   0    .      -0.9224   -3.0818   -3.8788
LSO        HGC1    H   HCH2   0    .      -2.3125   -2.3446   -1.9123
LSO        HGC2    H   HCH2   0    .      -0.9832   -2.8094   -0.7865
LSO        HDC1    H   HCH2   0    .       0.5567   -1.2125   -2.0968
LSO        HDC2    H   HCH2   0    .      -0.9015   -0.6425   -2.9909
LSO        HEC1    H   HCH2   0    .      -1.0313   -0.7197    0.0768
LSO        HEC2    H   HCH2   0    .       0.1374    0.4568   -0.6653
LSO        H3C1    H   HCH2   0    .      -0.3627    1.9492    0.8845
LSO        H3C2    H   HCH2   0    .      -1.4014    3.4240    0.8905
LSO        H2C1    H   HCH2   0    .      -0.4064    4.2085   -1.2199
LSO        H2C2    H   HCH2   0    .       0.4607    2.6380   -1.4561
LSO        H5C1    H   HCH2   0    .      -2.7917    3.8368   -1.0765
LSO        H5C2    H   HCH2   0    .      -3.6686    2.4606   -1.8163
LSO        H7C1    H   HCH2   0    .      -5.2718    4.3446   -1.1877
LSO        H7C2    H   HCH2   0    .      -5.9966    2.7034   -1.2527
LSO        H9C1    H   HCH2   0    .      -7.3522    5.9015   -0.6930
LSO        H9C2    H   HCH2   0    .      -7.7213    4.4898   -1.7554
LSO        H101    H   HCH2   0    .      -9.6884    3.9063   -0.3803
LSO        H102    H   HCH2   0    .      -9.2354    5.1350    0.8636
#
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
LSO   O       C     deloc         1.268 0.020     1.268
LSO   C       CA    single        1.563 0.020     1.563
LSO   C       OXT   deloc         1.263 0.020     1.263
LSO   CA      N     single        1.458 0.020     1.458
LSO   CA      CB    single        1.531 0.020     1.531
LSO   CA      HA    single        0.970 0.020     1.090
LSO   N       HN1   single        0.890 0.020     1.040
LSO   N       HN2   single        0.890 0.020     1.040
LSO   CB      CG    single        1.516 0.020     1.516
LSO   CB     HBC1   single        0.970 0.020     1.090
LSO   CB     HBC2   single        0.970 0.020     1.090
LSO   CG      CD    single        1.515 0.020     1.515
LSO   CG     HGC1   single        0.970 0.020     1.090
LSO   CG     HGC2   single        0.970 0.020     1.090
LSO   CD      CE    single        1.533 0.020     1.533
LSO   CD     HDC1   single        0.970 0.020     1.090
LSO   CD     HDC2   single        0.970 0.020     1.090
LSO   CE      NZ    single        1.440 0.020     1.440
LSO   CE     HEC1   single        0.970 0.020     1.090
LSO   CE     HEC2   single        0.970 0.020     1.090
LSO   NZ      C4    double        1.291 0.020     1.291
LSO   C4      C3    single        1.509 0.020     1.509
LSO   C4      C5    single        1.513 0.020     1.513
LSO   C3      C2    single        1.512 0.020     1.512
LSO   C3     H3C1   single        0.970 0.020     1.090
LSO   C3     H3C2   single        0.970 0.020     1.090
LSO   C2      C1    single        1.539 0.020     1.539
LSO   C2     H2C1   single        0.970 0.020     1.090
LSO   C2     H2C2   single        0.970 0.020     1.090
LSO   C1      O2    deloc         1.266 0.020     1.266
LSO   C1      O1    deloc         1.265 0.020     1.265
LSO   C5      S6    single        1.719 0.020     1.719
LSO   C5     H5C1   single        0.970 0.020     1.090
LSO   C5     H5C2   single        0.970 0.020     1.090
LSO   S6      O6    double        1.399 0.020     1.399
LSO   S6      O5    double        1.396 0.020     1.396
LSO   S6      C7    single        1.729 0.020     1.729
LSO   C7      C8    single        1.511 0.020     1.511
LSO   C7     H7C1   single        0.970 0.020     1.090
LSO   C7     H7C2   single        0.970 0.020     1.090
LSO   C8      O7    double        1.234 0.020     1.234
LSO   C8      C9    single        1.497 0.020     1.497
LSO   C9      C10   single        1.509 0.020     1.509
LSO   C9     H9C1   single        0.970 0.020     1.090
LSO   C9     H9C2   single        0.970 0.020     1.090
LSO   C10     C11   single        1.538 0.020     1.538
LSO   C10    H101   single        0.970 0.020     1.090
LSO   C10    H102   single        0.970 0.020     1.090
LSO   C11     O3    deloc         1.266 0.020     1.266
LSO   C11     O4    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
LSO   OXT     C       CA          118.13 3.000
LSO   OXT     C       O           123.39 3.000
LSO   CA      C       O           118.47 3.000
LSO   HA      CA      CB          107.99 3.000
LSO   HA      CA      N           105.97 3.000
LSO   CB      CA      N           113.80 3.000
LSO   HA      CA      C           106.33 3.000
LSO   CB      CA      C           108.36 3.000
LSO   N       CA      C           113.95 3.000
LSO   HN2     N       HN1         106.37 3.000
LSO   HN2     N       CA          108.82 3.000
LSO   HN1     N       CA          107.44 3.000
LSO  HBC2     CB     HBC1         107.27 3.000
LSO  HBC2     CB      CG          109.92 3.000
LSO  HBC1     CB      CG          109.47 3.000
LSO  HBC2     CB      CA          107.01 3.000
LSO  HBC1     CB      CA          109.50 3.000
LSO   CG      CB      CA          113.46 3.000
LSO  HGC2     CG     HGC1         107.03 3.000
LSO  HGC2     CG      CD          109.52 3.000
LSO  HGC1     CG      CD          109.65 3.000
LSO  HGC2     CG      CB          109.72 3.000
LSO  HGC1     CG      CB          109.81 3.000
LSO   CD      CG      CB          111.04 3.000
LSO  HDC2     CD     HDC1         106.97 3.000
LSO  HDC2     CD      CE          111.10 3.000
LSO  HDC1     CD      CE          107.16 3.000
LSO  HDC2     CD      CG          109.40 3.000
LSO  HDC1     CD      CG          108.95 3.000
LSO   CE      CD      CG          113.05 3.000
LSO  HEC2     CE     HEC1         106.98 3.000
LSO  HEC2     CE      NZ          112.14 3.000
LSO  HEC1     CE      NZ          107.25 3.000
LSO  HEC2     CE      CD          107.63 3.000
LSO  HEC1     CE      CD          108.96 3.000
LSO   NZ      CE      CD          113.66 3.000
LSO   C4      NZ      CE          121.70 3.000
LSO   C5      C4      C3          113.06 3.000
LSO   C5      C4      NZ          118.47 3.000
LSO   C3      C4      NZ          128.41 3.000
LSO  H3C2     C3     H3C1         106.76 3.000
LSO  H3C2     C3      C2          109.50 3.000
LSO  H3C1     C3      C2          108.58 3.000
LSO  H3C2     C3      C4          109.55 3.000
LSO  H3C1     C3      C4          110.90 3.000
LSO   C2      C3      C4          111.42 3.000
LSO  H2C2     C2     H2C1         107.85 3.000
LSO  H2C2     C2      C1          107.31 3.000
LSO  H2C1     C2      C1          109.08 3.000
LSO  H2C2     C2      C3          110.07 3.000
LSO  H2C1     C2      C3          110.26 3.000
LSO   C1      C2      C3          112.14 3.000
LSO   O1      C1      O2          123.45 3.000
LSO   O1      C1      C2          119.08 3.000
LSO   O2      C1      C2          117.45 3.000
LSO  H5C2     C5     H5C1         105.56 3.000
LSO  H5C2     C5      S6          111.11 3.000
LSO  H5C1     C5      S6          110.23 3.000
LSO  H5C2     C5      C4          108.86 3.000
LSO  H5C1     C5      C4          105.68 3.000
LSO   S6      C5      C4          114.86 3.000
LSO   C7      S6      O5          109.56 3.000
LSO   C7      S6      O6          109.87 3.000
LSO   O5      S6      O6          118.12 3.000
LSO   C7      S6      C5           95.79 3.000
LSO   O5      S6      C5          111.93 3.000
LSO   O6      S6      C5          109.28 3.000
LSO  H7C2     C7     H7C1         106.01 3.000
LSO  H7C2     C7      C8          105.18 3.000
LSO  H7C1     C7      C8          106.39 3.000
LSO  H7C2     C7      S6          109.57 3.000
LSO  H7C1     C7      S6          110.48 3.000
LSO   C8      C7      S6          118.42 3.000
LSO   C9      C8      O7          124.75 3.000
LSO   C9      C8      C7          114.25 3.000
LSO   O7      C8      C7          121.00 3.000
LSO  H9C2     C9     H9C1         106.78 3.000
LSO  H9C2     C9      C10         109.62 3.000
LSO  H9C1     C9      C10         108.41 3.000
LSO  H9C2     C9      C8          109.44 3.000
LSO  H9C1     C9      C8          108.37 3.000
LSO   C10     C9      C8          113.97 3.000
LSO  H102     C10    H101         107.63 3.000
LSO  H102     C10     C11         108.04 3.000
LSO  H101     C10     C11         109.05 3.000
LSO  H102     C10     C9          109.86 3.000
LSO  H101     C10     C9          110.38 3.000
LSO   C11     C10     C9          111.76 3.000
LSO   O4      C11     O3          123.36 3.000
LSO   O4      C11     C10         117.50 3.000
LSO   O3      C11     C10         119.13 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
LSO Var_01         C3      C4      NZ      CE            2.30   0.0 2
LSO Var_02         CD      CG      CB      CA         -179.97  30.0 3
LSO Var_03         CE      CD      CG      CB         -168.27  30.0 3
LSO Var_04         NZ      CE      CD      CG          -94.96  30.0 3
LSO Var_05         C2      C3      C4      NZ           86.14  30.0 3
LSO Var_06         S6      C5      C4      NZ           99.68  30.0 3
LSO Var_07         C1      C2      C3      C4         -169.93  30.0 3
LSO Var_08         O6      S6      C5      C4           82.94  30.0 3
LSO Var_09         O2      C1      C2      C3         -145.71  30.0 3
LSO Var_10         C8      C7      S6      C5         -168.96  30.0 3
LSO Var_11         O7      C8      C7      S6          -16.09  30.0 3
LSO Var_12         C10     C9      C8      C7          157.15  30.0 3
LSO Var_13         C11     C10     C9      C8          169.78  30.0 3
LSO Var_14         O3      C11     C10     C9          -23.23  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
LSO 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
LSO plan-1     C7 0.020
LSO plan-1     C8 0.020
LSO plan-1     O7 0.020
LSO plan-1     C9 0.020
LSO plan-2      O 0.020
LSO plan-2      C 0.020
LSO plan-2     CA 0.020
LSO plan-2    OXT 0.020
LSO plan-3     C2 0.020
LSO plan-3     C1 0.020
LSO plan-3     O2 0.020
LSO plan-3     O1 0.020
LSO plan-4    C10 0.020
LSO plan-4    C11 0.020
LSO plan-4     O3 0.020
LSO plan-4     O4 0.020
LSO plan-5     CE 0.020
LSO plan-5     NZ 0.020
LSO plan-5     C4 0.020
LSO plan-5     C3 0.020
LSO plan-5     C5 0.020
