# 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 15:09:05 2012
#
#   Inital geometry file: a 56 line input string
#   Ligand name: (2S,3S)-2-amino-3-hydroxy-4-methylpentanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](O)[C@H](N)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
HLU        HLU '(2S,3S)-2-amino-3-hydroxy-4-methylpentanoic acid (non-preferred name)' L-peptide 23 10 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_HLU
#
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
HLU         N      N   NH2   .          4.2269   -1.6730   -3.2540
HLU         CA     C   CH1   .          3.3549   -1.0144   -2.3042
HLU         CB     C   CH1   .          2.7058   -1.9779   -1.2615
HLU         CG     C   CH1   .          1.9163   -1.2861   -0.1375
HLU         CD1    C   CH3   .          0.7947   -0.4153   -0.6632
HLU         CD2    C   CH3   .          1.3501   -2.3373    0.7960
HLU         C      C   C     .          4.1501    0.0604   -1.5802
HLU         O      O   O     .          5.1033   -0.0845   -0.8085
HLU         OH     O   OH1   .          3.7050   -2.8310   -0.7337
HLU         OXT    O   OH1   .          3.7332    1.3260   -1.8369
HLU        H       H   HNH2  .          3.6937   -2.3108   -3.8134
HLU        H2      H   HNH2  .          4.9444   -2.1817   -2.7698
HLU        HA      H   HCH1  .          2.5319   -0.5126   -2.8957
HLU        HB      H   HCH1  .          2.0199   -2.6819   -1.8149
HLU        HG      H   HCH1  .          2.6278   -0.6446    0.4574
HLU        HD11    H   HCH3  .          1.1924    0.5638   -1.0282
HLU        HD12    H   HCH3  .          0.0569   -0.2117    0.1503
HLU        HD13    H   HCH3  .          0.2605   -0.9221   -1.5032
HLU        HD21    H   HCH3  .          2.1772   -2.9231    1.2656
HLU        HD22    H   HCH3  .          0.6911   -3.0427    0.2361
HLU        HD23    H   HCH3  .          0.7485   -1.8527    1.6014
HLU        HH      H   HOH1  .          4.2233   -2.3180   -0.0955
HLU        HXT     H   HOH1  .          4.2822    1.9591   -1.3444
#
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
HLU   N       CA    single        1.448 0.020
HLU   N      H      single        1.002 0.020
HLU   N      H2     single        1.004 0.020
HLU   CA      CB    single        1.561 0.020
HLU   CA      C     single        1.520 0.020
HLU   CA     HA     single        1.131 0.020
HLU   CB      CG    single        1.538 0.020
HLU   CB      OH    single        1.416 0.020
HLU   CB     HB     single        1.128 0.020
HLU   CG      CD1   single        1.514 0.020
HLU   CG      CD2   single        1.516 0.020
HLU   CG     HG     single        1.128 0.020
HLU   CD1    HD11   single        1.118 0.020
HLU   CD1    HD12   single        1.117 0.020
HLU   CD1    HD13   single        1.117 0.020
HLU   CD2    HD21   single        1.117 0.020
HLU   CD2    HD22   single        1.116 0.020
HLU   CD2    HD23   single        1.116 0.020
HLU   C       O     double        1.235 0.020
HLU   C       OXT   single        1.357 0.020
HLU   OH     HH     single        0.969 0.020
HLU   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
HLU  H2       N      H            109.09 3.000
HLU  H2       N       CA          110.15 3.000
HLU  H        N       CA          109.59 3.000
HLU  HA       CA      C           108.42 3.000
HLU  HA       CA      CB          108.70 3.000
HLU   C       CA      CB          109.61 3.000
HLU  HA       CA      N           107.28 3.000
HLU   C       CA      N           108.60 3.000
HLU   CB      CA      N           114.07 3.000
HLU  HB       CB      OH          103.65 3.000
HLU  HB       CB      CG          109.10 3.000
HLU   OH      CB      CG          111.15 3.000
HLU  HB       CB      CA          108.08 3.000
HLU   OH      CB      CA          109.11 3.000
HLU   CG      CB      CA          115.09 3.000
HLU  HG       CG      CD2         107.77 3.000
HLU  HG       CG      CD1         108.87 3.000
HLU   CD2     CG      CD1         109.64 3.000
HLU  HG       CG      CB          108.51 3.000
HLU   CD2     CG      CB          109.26 3.000
HLU   CD1     CG      CB          112.66 3.000
HLU  HD13     CD1    HD12         108.33 3.000
HLU  HD13     CD1    HD11         108.78 3.000
HLU  HD12     CD1    HD11         108.25 3.000
HLU  HD13     CD1     CG          110.75 3.000
HLU  HD12     CD1     CG          109.95 3.000
HLU  HD11     CD1     CG          110.70 3.000
HLU  HD23     CD2    HD22         108.55 3.000
HLU  HD23     CD2    HD21         108.88 3.000
HLU  HD22     CD2    HD21         108.46 3.000
HLU  HD23     CD2     CG          110.16 3.000
HLU  HD22     CD2     CG          110.48 3.000
HLU  HD21     CD2     CG          110.25 3.000
HLU   OXT     C       O           117.69 3.000
HLU   OXT     C       CA          114.11 3.000
HLU   O       C       CA          128.19 3.000
HLU  HH       OH      CB          107.70 3.000
HLU  HXT      OXT     C           109.76 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
HLU CONST_01       HXT     OXT     C       CA          180.00   0.0 0
HLU Var_01        HD11     CD1     CG      CB          -79.08  30.0 3
HLU Var_02        HD21     CD2     CG      CB           61.47  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
HLU chir_01   CA      N       CB      C     negativ
HLU chir_02   CB      OH      CA      CG    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
HLU plan-1     CA 0.020
HLU plan-1      C 0.020
HLU plan-1      O 0.020
HLU plan-1    OXT 0.020
HLU plan-1    HXT 0.020
