# 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 15:13:11 2012
#
#   Inital geometry file: a 55 line input string
#   Ligand name: (4R)-5-oxo-L-leucine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[C@H](C[C@H](N)C(O)=O)C=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
LED        LED '(4R)-5-oxo-L-leucine     ' L-peptide 21 10 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_LED
#
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
LED         N      N   NH2   .         -0.4540    1.5652    2.9909
LED         CA     C   CH1   .         -0.6399    1.7759    1.5755
LED         CB     C   CH2   .          0.2371    0.8673    0.6994
LED         CG     C   CH1   .          1.6824    1.3293    0.6302
LED         CD1    C   CH3   .          2.5994    0.1330    0.4591
LED         CD2    C   C1    .          1.9409    2.3214   -0.4730
LED         OE     O   O     .          2.0236    2.0351   -1.6674
LED         C      C   C     .         -2.0887    1.6063    1.1275
LED         O      O   O     .         -2.9656    0.8987    1.6354
LED         OXT    O   OH1   .         -2.4403    2.3307    0.0327
LED        HN1     H   HNH2  .         -0.8902    2.2995    3.5149
LED        HN2     H   HNH2  .         -0.8372    0.6863    3.2783
LED        HA      H   HCH1  .         -0.3620    2.8531    1.3455
LED        HBC1    H   HCH2  .         -0.2038    0.8673   -0.3334
LED        HBC2    H   HCH2  .          0.2050   -0.1823    1.0920
LED        HG      H   HCH1  .          1.9547    1.8542    1.5931
LED        HD11    H   HCH3  .          2.5496   -0.5204    1.3637
LED        HD12    H   HCH3  .          2.2970   -0.4713   -0.4303
LED        HD13    H   HCH3  .          3.6567    0.4663    0.3221
LED        HD2     H   H     .          2.0870    3.3685   -0.1190
LED        HXT     H   HOH1  .         -3.3735    2.1648   -0.1829
#
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
LED   N       CA    single        1.443 0.020
LED   N      HN1    single        1.002 0.020
LED   N      HN2    single        1.001 0.020
LED   CA      CB    single        1.537 0.020
LED   CA      C     single        1.526 0.020
LED   CA     HA     single        1.136 0.020
LED   CB      CG    single        1.519 0.020
LED   CB     HBC1   single        1.123 0.020
LED   CB     HBC2   single        1.121 0.020
LED   CG      CD1   single        1.517 0.020
LED   CG      CD2   single        1.506 0.020
LED   CG     HG     single        1.130 0.020
LED   CD1    HD11   single        1.117 0.020
LED   CD1    HD12   single        1.117 0.020
LED   CD1    HD13   single        1.117 0.020
LED   CD2     OE    double        1.231 0.020
LED   CD2    HD2    single        1.115 0.020
LED   C       O     double        1.236 0.020
LED   C       OXT   single        1.359 0.020
LED   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
LED  HN2      N      HN1          109.06 3.000
LED  HN2      N       CA          111.13 3.000
LED  HN1      N       CA          110.48 3.000
LED  HA       CA      C           106.15 3.000
LED  HA       CA      CB          107.79 3.000
LED   C       CA      CB          107.98 3.000
LED  HA       CA      N           107.79 3.000
LED   C       CA      N           113.21 3.000
LED   CB      CA      N           113.53 3.000
LED  HBC2     CB     HBC1         108.11 3.000
LED  HBC2     CB      CG          109.15 3.000
LED  HBC1     CB      CG          109.37 3.000
LED  HBC2     CB      CA          109.73 3.000
LED  HBC1     CB      CA          107.47 3.000
LED   CG      CB      CA          112.90 3.000
LED  HG       CG      CD2         106.08 3.000
LED  HG       CG      CD1         108.47 3.000
LED   CD2     CG      CD1         109.46 3.000
LED  HG       CG      CB          109.37 3.000
LED   CD2     CG      CB          113.39 3.000
LED   CD1     CG      CB          109.90 3.000
LED  HD13     CD1    HD12         108.67 3.000
LED  HD13     CD1    HD11         108.43 3.000
LED  HD12     CD1    HD11         108.44 3.000
LED  HD13     CD1     CG          110.53 3.000
LED  HD12     CD1     CG          110.66 3.000
LED  HD11     CD1     CG          110.06 3.000
LED  HD2      CD2     OE          121.17 3.000
LED  HD2      CD2     CG          114.11 3.000
LED   OE      CD2     CG          124.69 3.000
LED   OXT     C       O           116.92 3.000
LED   OXT     C       CA          115.02 3.000
LED   O       C       CA          128.07 3.000
LED  HXT      OXT     C           109.64 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
LED CONST_01       HXT     OXT     C       CA          180.00   0.0 0
#
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
LED chir_01   CA      N       CB      C     negativ
LED chir_02   CG      CD2     CD1     CB    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
LED plan-1     CA 0.020
LED plan-1      C 0.020
LED plan-1      O 0.020
LED plan-1    OXT 0.020
LED plan-1    HXT 0.020
