# 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 15:05:21 2012
#
#   Inital geometry file: a 107 line input string
#   Ligand name: (2R)-1-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-N,N,N-trimethyl-1-oxobutan-2-aminium
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)[C@H](CCc1[nH]cc(C[C@H](N)C(O)=O)n1)C(N)=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
DDE        DDE '(2R)-1-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-N,N,N-trimethyl-1-oxobutan-2-aminium' L-peptide 45 21 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_DDE
#
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
DDE         N      N   NH2   .          0.3326    3.9484   -3.2737
DDE         CA     C   CH1   .         -0.6648    3.2205   -4.0262
DDE         C      C   C     .         -0.5956    3.6698   -5.4777
DDE         O      O   O     .         -0.8514    4.7632   -5.9823
DDE         CB     C   CH2   .         -2.1164    3.3773   -3.5296
DDE         CG     C   CR5   .         -2.9339    2.1727   -3.7803
DDE         ND1    N   N     .         -2.8282    1.3930   -4.9324
DDE         CD2    C   CR15  .         -3.9234    1.6233   -2.9345
DDE         CE1    C   CR5   .         -3.7300    0.3854   -4.8039
DDE         NE2    N   NR15  .         -4.4187    0.4990   -3.5867
DDE         CBI    C   C     .         -1.9125   -1.3847   -8.0955
DDE         OAG    O   O     .         -2.2912   -2.4545   -8.6202
DDE         CBW    C   CH1   .         -1.6034   -1.3349   -6.5724
DDE         NCB    N   NT    .         -0.3483   -2.1474   -6.2223
DDE         CAB    C   CH3   .          0.2286   -1.6249   -4.9439
DDE         CAC    C   CH3   .         -0.5913   -3.6150   -6.0778
DDE         CAA    C   CH3   .          0.6963   -1.9547   -7.2782
DDE         CAU    C   CH2   .         -2.8808   -1.7585   -5.8263
DDE         CAT    C   CH2   .         -3.9624   -0.6918   -5.8062
DDE         OXT    O   OH1   .         -0.1826    2.6984   -6.3542
DDE        H       H   HNH2  .          0.3121    4.9273   -3.4821
DDE        H2      H   HNH2  .          0.2115    3.8016   -2.2920
DDE        HA      H   HCH1  .         -0.3876    2.1235   -3.9902
DDE        HB2     H   HCH2  .         -2.1062    3.5882   -2.4266
DDE        HB3     H   HCH2  .         -2.5924    4.2565   -4.0475
DDE        HD2     H   HCR5  .         -4.2882    1.9448   -1.9589
DDE        HE2     H   HNR5  .         -5.1239   -0.1065   -3.2547
DDE        HAD1    H   HNH2  .         -1.4588    0.6153   -8.3991
DDE        HAD2    H   HNH2  .         -1.9527   -0.2528   -9.7859
DDE        HBW     H   HCH1  .         -1.3265   -0.2727   -6.2777
DDE        HAB1    H   HCH3  .          1.1251   -2.2418   -4.6704
DDE        HAB2    H   HCH3  .          0.5389   -0.5537   -5.0838
DDE        HAB3    H   HCH3  .         -0.5307   -1.6934   -4.1224
DDE        HAC1    H   HCH3  .          0.3881   -4.1544   -6.1704
DDE        HAC2    H   HCH3  .         -1.0311   -3.8298   -5.0692
DDE        HAC3    H   HCH3  .         -1.2923   -3.9656   -6.8872
DDE        HAA1    H   HCH3  .          0.7169   -0.8761   -7.5870
DDE        HAA2    H   HCH3  .          1.6977   -2.2375   -6.8561
DDE        HAA3    H   HCH3  .          0.4728   -2.6140   -8.1621
DDE        HAU3    H   HCH2  .         -3.3286   -2.6581   -6.3344
DDE        HAU2    H   HCH2  .         -2.6371   -2.0351   -4.7668
DDE        HAT2    H   HCH2  .         -4.9399   -1.2073   -5.5955
DDE        HAT3    H   HCH2  .         -4.0548   -0.2165   -6.8227
DDE        HXT     H   HOH1  .         -0.1699    3.0759   -7.2498
DDE         NAD    N   NH2   .         -1.7591   -0.2397   -8.8100
#
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
DDE   N       CA    single        1.446 0.020
DDE   N      H      single        1.001 0.020
DDE   N      H2     single        1.000 0.020
DDE   CA      C     single        1.521 0.020
DDE   CA      CB    single        1.542 0.020
DDE   CA     HA     single        1.132 0.020
DDE   C       O     double        1.231 0.020
DDE   C       OXT   single        1.372 0.020
DDE   CB      CG    single        1.477 0.020
DDE   CB     HB2    single        1.123 0.020
DDE   CB     HB3    single        1.126 0.020
DDE   CG      ND1   aromatic      1.395 0.020
DDE   CG      CD2   aromatic      1.413 0.020
DDE   ND1     CE1   aromatic      1.358 0.020
DDE   CD2     NE2   aromatic      1.391 0.020
DDE   CD2    HD2    single        1.090 0.020
DDE   CE1     NE2   aromatic      1.403 0.020
DDE   CE1     CAT   single        1.490 0.020
DDE   NE2    HE2    single        0.987 0.020
DDE   NAD     CBI   single        1.358 0.020
DDE   NAD    HAD1   single        0.995 0.020
DDE   NAD    HAD2   single        0.995 0.020
DDE   CBI     OAG   double        1.250 0.020
DDE   CBI     CBW   single        1.555 0.020
DDE   CBW     NCB   single        1.536 0.020
DDE   CBW     CAU   single        1.539 0.020
DDE   CBW    HBW    single        1.137 0.020
DDE   NCB     CAB   single        1.497 0.020
DDE   NCB     CAC   single        1.495 0.020
DDE   NCB     CAA   single        1.498 0.020
DDE   CAB    HAB1   single        1.122 0.020
DDE   CAB    HAB2   single        1.124 0.020
DDE   CAB    HAB3   single        1.121 0.020
DDE   CAC    HAC1   single        1.122 0.020
DDE   CAC    HAC2   single        1.121 0.020
DDE   CAC    HAC3   single        1.127 0.020
DDE   CAA    HAA1   single        1.122 0.020
DDE   CAA    HAA2   single        1.123 0.020
DDE   CAA    HAA3   single        1.125 0.020
DDE   CAU     CAT   single        1.519 0.020
DDE   CAU    HAU3   single        1.126 0.020
DDE   CAU    HAU2   single        1.122 0.020
DDE   CAT    HAT2   single        1.125 0.020
DDE   CAT    HAT3   single        1.126 0.020
DDE   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
DDE  H2       N      H            110.21 3.000
DDE  H2       N       CA          110.70 3.000
DDE  H        N       CA          111.71 3.000
DDE  HA       CA      CB          108.59 3.000
DDE  HA       CA      C           107.79 3.000
DDE   CB      CA      C           108.67 3.000
DDE  HA       CA      N           107.59 3.000
DDE   CB      CA      N           115.50 3.000
DDE   C       CA      N           108.45 3.000
DDE   OXT     C       O           115.44 3.000
DDE   OXT     C       CA          114.46 3.000
DDE   O       C       CA          130.09 3.000
DDE  HB3      CB     HB2          108.00 3.000
DDE  HB3      CB      CG          108.94 3.000
DDE  HB2      CB      CG          108.96 3.000
DDE  HB3      CB      CA          109.22 3.000
DDE  HB2      CB      CA          109.08 3.000
DDE   CG      CB      CA          112.54 3.000
DDE   CD2     CG      ND1         109.27 3.000
DDE   CD2     CG      CB          127.09 3.000
DDE   ND1     CG      CB          123.64 3.000
DDE   CE1     ND1     CG          106.63 3.000
DDE  HD2      CD2     NE2         122.61 3.000
DDE  HD2      CD2     CG          130.95 3.000
DDE   NE2     CD2     CG          106.44 3.000
DDE   CAT     CE1     NE2         124.45 3.000
DDE   CAT     CE1     ND1         125.19 3.000
DDE   NE2     CE1     ND1         110.36 3.000
DDE  HE2      NE2     CE1         126.36 3.000
DDE  HE2      NE2     CD2         126.34 3.000
DDE   CE1     NE2     CD2         107.30 3.000
DDE   CBW     CBI     OAG         119.91 3.000
DDE   CBW     CBI     NAD         117.77 3.000
DDE   OAG     CBI     NAD         122.32 3.000
DDE  HBW      CBW     CAU         109.50 3.000
DDE  HBW      CBW     NCB         103.67 3.000
DDE   CAU     CBW     NCB         114.98 3.000
DDE  HBW      CBW     CBI         109.41 3.000
DDE   CAU     CBW     CBI         107.52 3.000
DDE   NCB     CBW     CBI         111.65 3.000
DDE   CAA     NCB     CAC         107.94 3.000
DDE   CAA     NCB     CAB         106.76 3.000
DDE   CAC     NCB     CAB         108.84 3.000
DDE   CAA     NCB     CBW         109.95 3.000
DDE   CAC     NCB     CBW         114.12 3.000
DDE   CAB     NCB     CBW         108.97 3.000
DDE  HAB3     CAB    HAB2         109.66 3.000
DDE  HAB3     CAB    HAB1         109.21 3.000
DDE  HAB2     CAB    HAB1         109.50 3.000
DDE  HAB3     CAB     NCB         110.10 3.000
DDE  HAB2     CAB     NCB         109.43 3.000
DDE  HAB1     CAB     NCB         108.92 3.000
DDE  HAC3     CAC    HAC2         110.04 3.000
DDE  HAC3     CAC    HAC1         109.52 3.000
DDE  HAC2     CAC    HAC1         108.94 3.000
DDE  HAC3     CAC     NCB         109.71 3.000
DDE  HAC2     CAC     NCB         109.81 3.000
DDE  HAC1     CAC     NCB         108.79 3.000
DDE  HAA3     CAA    HAA2         108.95 3.000
DDE  HAA3     CAA    HAA1         110.54 3.000
DDE  HAA2     CAA    HAA1         109.22 3.000
DDE  HAA3     CAA     NCB         109.87 3.000
DDE  HAA2     CAA     NCB         108.93 3.000
DDE  HAA1     CAA     NCB         109.30 3.000
DDE  HAU2     CAU    HAU3         108.40 3.000
DDE  HAU2     CAU     CAT         108.38 3.000
DDE  HAU3     CAU     CAT         106.49 3.000
DDE  HAU2     CAU     CBW         110.21 3.000
DDE  HAU3     CAU     CBW         109.34 3.000
DDE   CAT     CAU     CBW         113.84 3.000
DDE  HAT3     CAT    HAT2         106.93 3.000
DDE  HAT3     CAT     CAU         110.06 3.000
DDE  HAT2     CAT     CAU         107.42 3.000
DDE  HAT3     CAT     CE1         108.36 3.000
DDE  HAT2     CAT     CE1         109.93 3.000
DDE   CAU     CAT     CE1         113.93 3.000
DDE  HXT      OXT     C           108.51 3.000
DDE  HAD2     NAD    HAD1         118.37 3.000
DDE  HAD2     NAD     CBI         118.87 3.000
DDE  HAD1     NAD     CBI         122.76 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
DDE CONST_01       NE2     CE1     ND1     CG           -0.01   0.0 0
DDE CONST_02       CE1     NE2     CD2     CG           -0.01   0.0 0
DDE CONST_03       NE2     CD2     CG      ND1           0.00   0.0 0
DDE CONST_04       CD2     NE2     CE1     ND1           0.01   0.0 0
DDE CONST_05       CE1     ND1     CG      CD2           0.00   0.0 0
DDE CONST_06       CE1     ND1     CG      CB         -179.97   0.0 0
DDE CONST_07       NE2     CD2     CG      CB          179.98   0.0 0
DDE CONST_08       CAT     CE1     ND1     CG          180.00   0.0 0
DDE CONST_09       CAT     CE1     NE2     CD2        -180.00   0.0 0
DDE CONST_10      HE2      NE2     CD2     CG          179.99   0.0 0
DDE CONST_11      HD2      CD2     CG      ND1         180.00   0.0 0
DDE CONST_12      HAD1     NAD     CBI     OAG         179.96   0.0 0
DDE CONST_13      HAD2     NAD     CBI     OAG          -0.15   0.0 0
DDE CONST_14       HXT     OXT     C       CA         -180.00   0.0 0
DDE Var_01         ND1     CG      CB      CA          -37.94  30.0 2
DDE Var_02         CAU     CAT     CE1     ND1          75.52  30.0 2
DDE Var_03         CBW     CAU     CAT     CE1         -78.53  30.0 1
DDE Var_04        HAB1     CAB     NCB     CBW         178.07  30.0 3
DDE Var_05        HAC1     CAC     NCB     CBW         161.10  30.0 3
DDE Var_06        HAA1     CAA     NCB     CBW          41.04  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
DDE chir_01   CA      N       C       CB    positiv
DDE chir_02   CBW     CBI     NCB     CAU   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
DDE plan-1     CB 0.020
DDE plan-1     CG 0.020
DDE plan-1    ND1 0.020
DDE plan-1    CD2 0.020
DDE plan-1    CE1 0.020
DDE plan-1    NE2 0.020
DDE plan-1    CAT 0.020
DDE plan-1    HD2 0.020
DDE plan-1    HE2 0.020
DDE plan-2    CBI 0.020
DDE plan-2    OAG 0.020
DDE plan-2    CBW 0.020
DDE plan-2   HAD1 0.020
DDE plan-2   HAD2 0.020
DDE plan-2    NAD 0.020
DDE plan-3     CA 0.020
DDE plan-3      C 0.020
DDE plan-3      O 0.020
DDE plan-3    OXT 0.020
DDE plan-3    HXT 0.020
