# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 15:14:45 2012
#
#   Inital geometry file: a 127 line input string
#   Ligand name: (E)-N~6~-{3-carboxy-1-[(4-carboxy-2-oxobutoxy)methyl]propylidene}-L-lysine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCCN=C(CCC(O)=O)COCC(=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
LET        LET '(E)-N~6~-{3-carboxy-1-[(4-carboxy-2-oxobutoxy)methyl]propylidene}-L-lysine' L-peptide 52 26 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_LET
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
LET         O7     O   O     .          1.3429    3.3319    1.4026
LET         O4     O   OH1   .          4.3091    6.0098   -1.7445
LET         C11    C   C     .          4.4118    4.7837   -1.1579
LET         O3     O   O     .          5.4608    4.1614   -1.3514
LET         C10    C   CH2   .          3.2087    4.3959   -0.3633
LET         C9     C   CH2   .          3.2036    2.9106   -0.0742
LET         C8     C   C     .          2.0985    2.5217    0.8660
LET         C7     C   CH2   .          2.0029    1.0291    1.0878
LET         O6     O   O2    .          0.8079    0.7881    1.8181
LET         C5     C   CH2   .          0.7555   -0.5340    2.3578
LET         C4     C   C     .         -0.6314   -0.6918    2.9606
LET         C3     C   CH2   .         -0.9153    0.2935    4.0643
LET         C2     C   CH2   .         -1.8682    1.3740    3.5918
LET         C1     C   C     .         -2.1649    2.3378    4.6927
LET         O1     O   OH1   .         -3.3244    3.0337    4.5139
LET         O2     O   O     .         -1.5247    2.5887    5.7186
LET         NZ     N   N     .         -1.4813   -1.4261    2.3291
LET         CE     C   CH2   .         -2.4043   -2.2883    3.0193
LET         CD     C   CH2   .         -3.3103   -3.0638    2.0622
LET         CG     C   CH2   .         -4.2058   -2.1486    1.2560
LET         CB     C   CH2   .         -5.1706   -2.9512    0.4091
LET         CA     C   CH1   .         -6.3097   -2.1031   -0.1788
LET         N      N   NH2   .         -5.8739   -0.8343   -0.7076
LET         C      C   C     .         -7.4096   -1.9832    0.8738
LET         O      O   O     .         -7.4327   -1.2801    1.8888
LET         OXT    O   OH1   .         -8.4986   -2.7638    0.6403
LET        H4      H   HOH1  .          5.1202    6.2022   -2.2443
LET        H101    H   HCH2  .          3.2179    4.9805    0.5979
LET        H102    H   HCH2  .          2.2801    4.6952   -0.9194
LET        H9C1    H   HCH2  .          3.0888    2.3339   -1.0310
LET        H9C2    H   HCH2  .          4.1880    2.6075    0.3784
LET        H7C1    H   HCH2  .          1.9641    0.4946    0.1009
LET        H7C2    H   HCH2  .          2.8962    0.6759    1.6697
LET        H5C1    H   HCH2  .          0.9627   -1.2823    1.5465
LET        H5C2    H   HCH2  .          1.5221   -0.6395    3.1715
LET        H3C1    H   HCH2  .         -1.3475   -0.2312    4.9582
LET        H3C2    H   HCH2  .          0.0453    0.7720    4.3951
LET        H2C1    H   HCH2  .         -1.4054    1.9550    2.7415
LET        H2C2    H   HCH2  .         -2.8280    0.9289    3.2182
LET        H1      H   HOH1  .         -3.4590    3.6400    5.2602
LET        HEC1    H   HCH2  .         -3.0568   -1.7024    3.7321
LET        HEC2    H   HCH2  .         -1.8287   -3.0387    3.6377
LET        HDC1    H   HCH2  .         -3.9377   -3.7568    2.6826
LET        HDC2    H   HCH2  .         -2.6948   -3.6938    1.3690
LET        HGC1    H   HCH2  .         -3.5724   -1.4963    0.5986
LET        HGC2    H   HCH2  .         -4.7794   -1.4735    1.9460
LET        HBC1    H   HCH2  .         -5.6431   -3.7616    1.0266
LET        HBC2    H   HCH2  .         -4.6156   -3.4395   -0.4337
LET        HA      H   HCH1  .         -6.7629   -2.6860   -1.0395
LET        HN1     H   HNH2  .         -5.1376   -0.9617   -1.3738
LET        HN2     H   HNH2  .         -6.6312   -0.3426   -1.1423
LET        HXT     H   HOH1  .         -9.1521   -2.6343    1.3481
#
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
LET   O7      C8    double        1.231 0.020
LET   O4      C11   single        1.363 0.020
LET   O4     H4     single        0.972 0.020
LET   C11     O3    double        1.235 0.020
LET   C11     C10   single        1.493 0.020
LET   C10     C9    single        1.513 0.020
LET   C10    H101   single        1.125 0.020
LET   C10    H102   single        1.123 0.020
LET   C9      C8    single        1.502 0.020
LET   C9     H9C1   single        1.123 0.020
LET   C9     H9C2   single        1.125 0.020
LET   C8      C7    single        1.512 0.020
LET   C7      O6    single        1.421 0.020
LET   C7     H7C1   single        1.123 0.020
LET   C7     H7C2   single        1.123 0.020
LET   O6      C5    single        1.429 0.020
LET   C5      C4    single        1.520 0.020
LET   C5     H5C1   single        1.123 0.020
LET   C5     H5C2   single        1.123 0.020
LET   C4      C3    single        1.507 0.020
LET   C4      NZ    double        1.289 0.020
LET   C3      C2    single        1.516 0.020
LET   C3     H3C1   single        1.123 0.020
LET   C3     H3C2   single        1.123 0.020
LET   C2      C1    single        1.493 0.020
LET   C2     H2C1   single        1.129 0.020
LET   C2     H2C2   single        1.122 0.020
LET   C1      O1    single        1.364 0.020
LET   C1      O2    double        1.235 0.020
LET   O1     H1     single        0.971 0.020
LET   NZ      CE    single        1.439 0.020
LET   CE      CD    single        1.529 0.020
LET   CE     HEC1   single        1.130 0.020
LET   CE     HEC2   single        1.130 0.020
LET   CD      CG    single        1.513 0.020
LET   CD     HDC1   single        1.122 0.020
LET   CD     HDC2   single        1.121 0.020
LET   CG      CB    single        1.514 0.020
LET   CG     HGC1   single        1.122 0.020
LET   CG     HGC2   single        1.123 0.020
LET   CB      CA    single        1.537 0.020
LET   CB     HBC1   single        1.123 0.020
LET   CB     HBC2   single        1.121 0.020
LET   CA      N     single        1.442 0.020
LET   CA      C     single        1.527 0.020
LET   CA     HA     single        1.134 0.020
LET   N      HN1    single        1.001 0.020
LET   N      HN2    single        1.002 0.020
LET   C       O     double        1.235 0.020
LET   C       OXT   single        1.360 0.020
LET   OXT    HXT    single        0.972 0.020
#
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
LET  H4       O4      C11         109.67 3.000
LET   C10     C11     O3          129.57 3.000
LET   C10     C11     O4          113.70 3.000
LET   O3      C11     O4          116.73 3.000
LET  H102     C10    H101         106.94 3.000
LET  H102     C10     C9          110.70 3.000
LET  H101     C10     C9          110.30 3.000
LET  H102     C10     C11         109.48 3.000
LET  H101     C10     C11         108.24 3.000
LET   C9      C10     C11         111.06 3.000
LET  H9C2     C9     H9C1         107.09 3.000
LET  H9C2     C9      C8          108.80 3.000
LET  H9C1     C9      C8          108.97 3.000
LET  H9C2     C9      C10         109.77 3.000
LET  H9C1     C9      C10         109.97 3.000
LET   C8      C9      C10         112.10 3.000
LET   C7      C8      C9          113.20 3.000
LET   C7      C8      O7          123.16 3.000
LET   C9      C8      O7          123.64 3.000
LET  H7C2     C7     H7C1         109.46 3.000
LET  H7C2     C7      O6          110.44 3.000
LET  H7C1     C7      O6          109.99 3.000
LET  H7C2     C7      C8          109.64 3.000
LET  H7C1     C7      C8          110.06 3.000
LET   O6      C7      C8          107.22 3.000
LET   C5      O6      C7          112.45 3.000
LET  H5C2     C5     H5C1         109.56 3.000
LET  H5C2     C5      C4          109.00 3.000
LET  H5C1     C5      C4          112.68 3.000
LET  H5C2     C5      O6          109.61 3.000
LET  H5C1     C5      O6          109.69 3.000
LET   C4      C5      O6          106.22 3.000
LET   NZ      C4      C3          127.41 3.000
LET   NZ      C4      C5          117.80 3.000
LET   C3      C4      C5          113.23 3.000
LET  H3C2     C3     H3C1         107.09 3.000
LET  H3C2     C3      C2          109.01 3.000
LET  H3C1     C3      C2          109.82 3.000
LET  H3C2     C3      C4          109.47 3.000
LET  H3C1     C3      C4          110.49 3.000
LET   C2      C3      C4          110.87 3.000
LET  H2C2     C2     H2C1         107.70 3.000
LET  H2C2     C2      C1          109.36 3.000
LET  H2C1     C2      C1          107.73 3.000
LET  H2C2     C2      C3          111.02 3.000
LET  H2C1     C2      C3          110.11 3.000
LET   C1      C2      C3          110.80 3.000
LET   O2      C1      O1          116.48 3.000
LET   O2      C1      C2          129.84 3.000
LET   O1      C1      C2          113.68 3.000
LET  H1       O1      C1          109.62 3.000
LET   CE      NZ      C4          121.96 3.000
LET  HEC2     CE     HEC1         107.05 3.000
LET  HEC2     CE      CD          107.91 3.000
LET  HEC1     CE      CD          108.40 3.000
LET  HEC2     CE      NZ          109.48 3.000
LET  HEC1     CE      NZ          111.23 3.000
LET   CD      CE      NZ          112.56 3.000
LET  HDC2     CD     HDC1         107.57 3.000
LET  HDC2     CD      CG          109.60 3.000
LET  HDC1     CD      CG          109.71 3.000
LET  HDC2     CD      CE          110.29 3.000
LET  HDC1     CD      CE          107.37 3.000
LET   CG      CD      CE          112.17 3.000
LET  HGC2     CG     HGC1         107.38 3.000
LET  HGC2     CG      CB          109.69 3.000
LET  HGC1     CG      CB          109.89 3.000
LET  HGC2     CG      CD          109.79 3.000
LET  HGC1     CG      CD          109.25 3.000
LET   CB      CG      CD          110.77 3.000
LET  HBC2     CB     HBC1         107.90 3.000
LET  HBC2     CB      CA          108.64 3.000
LET  HBC1     CB      CA          107.26 3.000
LET  HBC2     CB      CG          109.63 3.000
LET  HBC1     CB      CG          110.07 3.000
LET   CA      CB      CG          113.19 3.000
LET  HA       CA      C           106.00 3.000
LET  HA       CA      N           107.14 3.000
LET   C       CA      N           113.66 3.000
LET  HA       CA      CB          107.63 3.000
LET   C       CA      CB          108.27 3.000
LET   N       CA      CB          113.69 3.000
LET  HN2      N      HN1          109.24 3.000
LET  HN2      N       CA          111.25 3.000
LET  HN1      N       CA          110.76 3.000
LET   OXT     C       O           116.93 3.000
LET   OXT     C       CA          114.41 3.000
LET   O       C       CA          128.66 3.000
LET  HXT      OXT     C           109.68 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
LET CONST_01       H4      O4      C11     O3           -0.00   0.0 0
LET CONST_02       H1      O1      C1      C2          180.00   0.0 0
LET CONST_03       HXT     OXT     C       CA         -179.99   0.0 0
LET Var_01         C10     C9      C8      O7           -4.37  30.0 1
LET Var_02         O6      C7      C8      O7            8.70  30.0 3
LET Var_03         C9      C10     C11     O4          163.77  30.0 3
LET Var_04         C8      C9      C10     C11         172.87  30.0 3
LET Var_05         C4      C5      O6      C7         -173.51  30.0 3
LET Var_06         C3      C4      C5      O6          -60.71  30.0 3
LET Var_07         C2      C3      C4      C5          105.90  30.0 3
LET Var_08         C1      C2      C3      C4          179.13  30.0 3
LET Var_09         CD      CE      NZ      C4         -179.81  30.0 3
LET Var_10         O1      C1      C2      C3         -158.41  30.0 3
LET Var_11         CG      CD      CE      NZ          -63.39  30.0 3
LET Var_12         CB      CG      CD      CE         -175.09  30.0 3
LET Var_13         CA      CB      CG      CD          166.73  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
LET chir_01   CA      CB      N       C     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
LET plan-1     O7 0.020
LET plan-1     C9 0.020
LET plan-1     C8 0.020
LET plan-1     C7 0.020
LET plan-2     O4 0.020
LET plan-2    C11 0.020
LET plan-2     O3 0.020
LET plan-2    C10 0.020
LET plan-2     H4 0.020
LET plan-3     C2 0.020
LET plan-3     C1 0.020
LET plan-3     O1 0.020
LET plan-3     O2 0.020
LET plan-3     H1 0.020
LET plan-4     CA 0.020
LET plan-4      C 0.020
LET plan-4      O 0.020
LET plan-4    OXT 0.020
LET plan-4    HXT 0.020
