# 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 15:07:52 2012
#
#   Inital geometry file: a 93 line input string
#   Ligand name: (E)-N~6~-[3-carboxy-1-(hydroxymethyl)propylidene]-L-lysine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCCN=C(CO)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
FHL        FHL '(E)-N~6~-[3-carboxy-1-(hydroxymethyl)propylidene]-L-lysine' L-peptide 38 18 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_FHL
#
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
FHL         O1     O   O     .         -2.2939   -6.2439    2.8566
FHL         C1     C   C     .         -1.3591   -5.7874    2.1929
FHL         O2     O   OH1   .         -0.4502   -6.6832    1.7142
FHL         C2     C   CH2   .         -1.0591   -4.3705    1.8220
FHL         C3     C   CH2   .         -2.3369   -3.5994    1.5545
FHL         C4     C   C     .         -2.0345   -2.1341    1.3558
FHL         C5     C   CH2   .         -1.7350   -1.7982   -0.0962
FHL         O3     O   OH1   .         -1.7872   -0.4316   -0.4269
FHL         NZ     N   N     .         -1.8508   -1.2526    2.2758
FHL         CE     C   CH2   .         -2.9013   -0.8475    3.1708
FHL         CD     C   CH2   .         -2.3829   -0.0482    4.3666
FHL         CG     C   CH2   .         -1.5552   -0.9017    5.3024
FHL         CB     C   CH2   .         -1.1033   -0.1021    6.5060
FHL         CA     C   CH1   .         -0.5305   -0.9773    7.6325
FHL         N      N   NH2   .          0.3139   -2.0467    7.1637
FHL         C      C   C     .         -1.6944   -1.4521    8.4995
FHL         O      O   O     .         -2.5788   -2.2695    8.2254
FHL         OXT    O   OH1   .         -1.7393   -0.8831    9.7339
FHL        H2      H   HOH1  .         -0.6997   -7.5819    1.9879
FHL        H2C1    H   HCH2  .         -0.3908   -4.3509    0.9210
FHL        H2C2    H   HCH2  .         -0.4935   -3.9122    2.6784
FHL        H3C1    H   HCH2  .         -3.0514   -3.7473    2.4108
FHL        H3C2    H   HCH2  .         -2.8421   -4.0114    0.6414
FHL        H5C1    H   HCH2  .         -2.5119   -2.2681   -0.7604
FHL        H5C2    H   HCH2  .         -0.7219   -2.2229   -0.3431
FHL        H3      H   HOH1  .         -0.8958   -0.1408   -0.6594
FHL        HEC1    H   HCH2  .         -3.4860   -1.7311    3.5632
FHL        HEC2    H   HCH2  .         -3.6281   -0.1946    2.6030
FHL        HDC1    H   HCH2  .         -3.2775    0.3541    4.9113
FHL        HDC2    H   HCH2  .         -1.7768    0.8277    4.0173
FHL        HGC1    H   HCH2  .         -0.6625   -1.2981    4.7500
FHL        HGC2    H   HCH2  .         -2.1585   -1.7857    5.6430
FHL        HBC1    H   HCH2  .         -1.9689    0.4699    6.9359
FHL        HBC2    H   HCH2  .         -0.3218    0.6389    6.1947
FHL        HA      H   HCH1  .          0.1062   -0.3121    8.2944
FHL        HN1     H   HNH2  .          1.0871   -1.6856    6.6405
FHL        HN2     H   HNH2  .          0.6593   -2.5973    7.9263
FHL        HXT     H   HOH1  .         -2.5008   -1.2294   10.2287
#
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
FHL   O1      C1    double        1.234 0.020
FHL   C1      O2    single        1.363 0.020
FHL   C1      C2    single        1.495 0.020
FHL   O2     H2     single        0.972 0.020
FHL   C2      C3    single        1.516 0.020
FHL   C2     H2C1   single        1.122 0.020
FHL   C2     H2C2   single        1.124 0.020
FHL   C3      C4    single        1.509 0.020
FHL   C3     H3C1   single        1.125 0.020
FHL   C3     H3C2   single        1.122 0.020
FHL   C4      C5    single        1.520 0.020
FHL   C4      NZ    double        1.287 0.020
FHL   C5      O3    single        1.407 0.020
FHL   C5     H5C1   single        1.125 0.020
FHL   C5     H5C2   single        1.126 0.020
FHL   O3     H3     single        0.966 0.020
FHL   NZ      CE    single        1.438 0.020
FHL   CE      CD    single        1.529 0.020
FHL   CE     HEC1   single        1.130 0.020
FHL   CE     HEC2   single        1.130 0.020
FHL   CD      CG    single        1.513 0.020
FHL   CD     HDC1   single        1.122 0.020
FHL   CD     HDC2   single        1.121 0.020
FHL   CG      CB    single        1.514 0.020
FHL   CG     HGC1   single        1.122 0.020
FHL   CG     HGC2   single        1.123 0.020
FHL   CB      CA    single        1.537 0.020
FHL   CB     HBC1   single        1.123 0.020
FHL   CB     HBC2   single        1.121 0.020
FHL   CA      N     single        1.441 0.020
FHL   CA      C     single        1.527 0.020
FHL   CA     HA     single        1.134 0.020
FHL   N      HN1    single        1.001 0.020
FHL   N      HN2    single        1.002 0.020
FHL   C       O     double        1.235 0.020
FHL   C       OXT   single        1.360 0.020
FHL   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
FHL   C2      C1      O2          113.70 3.000
FHL   C2      C1      O1          129.50 3.000
FHL   O2      C1      O1          116.80 3.000
FHL  H2       O2      C1          109.73 3.000
FHL  H2C2     C2     H2C1         107.76 3.000
FHL  H2C2     C2      C3          110.56 3.000
FHL  H2C1     C2      C3          110.57 3.000
FHL  H2C2     C2      C1          107.36 3.000
FHL  H2C1     C2      C1          109.59 3.000
FHL   C3      C2      C1          110.90 3.000
FHL  H3C2     C3     H3C1         106.57 3.000
FHL  H3C2     C3      C4          109.85 3.000
FHL  H3C1     C3      C4          110.80 3.000
FHL  H3C2     C3      C2          109.65 3.000
FHL  H3C1     C3      C2          109.51 3.000
FHL   C4      C3      C2          110.37 3.000
FHL   NZ      C4      C5          120.21 3.000
FHL   NZ      C4      C3          126.82 3.000
FHL   C5      C4      C3          112.31 3.000
FHL  H5C2     C5     H5C1         109.53 3.000
FHL  H5C2     C5      O3          110.38 3.000
FHL  H5C1     C5      O3          103.96 3.000
FHL  H5C2     C5      C4          107.66 3.000
FHL  H5C1     C5      C4          109.61 3.000
FHL   O3      C5      C4          115.58 3.000
FHL  H3       O3      C5          108.34 3.000
FHL   CE      NZ      C4          122.24 3.000
FHL  HEC2     CE     HEC1         107.07 3.000
FHL  HEC2     CE      CD          108.00 3.000
FHL  HEC1     CE      CD          108.22 3.000
FHL  HEC2     CE      NZ          108.65 3.000
FHL  HEC1     CE      NZ          111.95 3.000
FHL   CD      CE      NZ          112.73 3.000
FHL  HDC2     CD     HDC1         107.59 3.000
FHL  HDC2     CD      CG          109.74 3.000
FHL  HDC1     CD      CG          109.77 3.000
FHL  HDC2     CD      CE          110.37 3.000
FHL  HDC1     CD      CE          107.27 3.000
FHL   CG      CD      CE          111.98 3.000
FHL  HGC2     CG     HGC1         107.38 3.000
FHL  HGC2     CG      CB          109.57 3.000
FHL  HGC1     CG      CB          109.90 3.000
FHL  HGC2     CG      CD          109.73 3.000
FHL  HGC1     CG      CD          109.27 3.000
FHL   CB      CG      CD          110.92 3.000
FHL  HBC2     CB     HBC1         107.87 3.000
FHL  HBC2     CB      CA          108.67 3.000
FHL  HBC1     CB      CA          107.25 3.000
FHL  HBC2     CB      CG          109.66 3.000
FHL  HBC1     CB      CG          110.07 3.000
FHL   CA      CB      CG          113.15 3.000
FHL  HA       CA      C           106.20 3.000
FHL  HA       CA      N           107.23 3.000
FHL   C       CA      N           113.62 3.000
FHL  HA       CA      CB          107.64 3.000
FHL   C       CA      CB          108.01 3.000
FHL   N       CA      CB          113.73 3.000
FHL  HN2      N      HN1          109.25 3.000
FHL  HN2      N       CA          111.23 3.000
FHL  HN1      N       CA          110.79 3.000
FHL   OXT     C       O           117.04 3.000
FHL   OXT     C       CA          114.23 3.000
FHL   O       C       CA          128.72 3.000
FHL  HXT      OXT     C           109.81 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
FHL CONST_01       H2      O2      C1      O1           -0.00   0.0 0
FHL CONST_02       HXT     OXT     C       CA         -179.99   0.0 0
FHL Var_01         C3      C2      C1      O1          -36.13  30.0 3
FHL Var_02         C4      C3      C2      C1          172.74  30.0 3
FHL Var_03         C5      C4      C3      C2           88.86  30.0 3
FHL Var_04         O3      C5      C4      C3          164.10  30.0 3
FHL Var_05         CD      CE      NZ      C4          166.69  30.0 3
FHL Var_06         CG      CD      CE      NZ          -68.16  30.0 3
FHL Var_07         CB      CG      CD      CE         -177.62  30.0 3
FHL Var_08         CA      CB      CG      CD          167.30  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
FHL 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
FHL plan-1     O1 0.020
FHL plan-1     C1 0.020
FHL plan-1     O2 0.020
FHL plan-1     C2 0.020
FHL plan-1     H2 0.020
FHL plan-2     CA 0.020
FHL plan-2      C 0.020
FHL plan-2      O 0.020
FHL plan-2    OXT 0.020
FHL plan-2    HXT 0.020
