# 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 40 line input string
#   Ligand name: (2S)-2-aminobut-3-ynoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](C#C)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
LPG        LPG '(2S)-2-aminobut-3-ynoic acid' L-peptide 12 7 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_LPG
#
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
LPG         CB     C   CSP   .          2.1308   -0.1801    0.2899
LPG         C      C   C     .          0.4733   -1.7109    1.1663
LPG         O      O   O     .          0.3575   -2.1698    2.3059
LPG         OXT    O   OH1   .          0.3341   -2.5714    0.1263
LPG         N      N   NH2   .          0.4576    0.6995    1.7985
LPG         CA     C   CH1   .          0.7612   -0.2600    0.7560
LPG         CG     C   CSP1  .          3.2604   -0.1142   -0.0946
LPG        HXT     H   HOH1  .          0.1547   -3.4655    0.4627
LPG        H       H   HNH2  .         -0.4453    0.5104    2.1898
LPG        H2      H   HNH2  .          1.1449    0.6789    2.5260
LPG        HCA     H   HCH1  .          0.0696   -0.0331   -0.1201
LPG        HCG     H   H     .          4.2633   -0.0557   -0.4359
#
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
LPG   CB      CA    single        1.449 0.020
LPG   CB      CG    triple        1.195 0.020
LPG   C       O     double        1.234 0.020
LPG   C       OXT   single        1.357 0.020
LPG   C       CA    single        1.535 0.020
LPG   OXT    HXT    single        0.972 0.020
LPG   N       CA    single        1.449 0.020
LPG   N      H      single        1.002 0.020
LPG   N      H2     single        1.001 0.020
LPG   CA     HCA    single        1.139 0.020
LPG   CG     HCG    single        1.061 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
LPG   CG      CB      CA          180.00 3.000
LPG   CA      C       OXT         114.44 3.000
LPG   CA      C       O           128.02 3.000
LPG   OXT     C       O           117.53 3.000
LPG  HXT      OXT     C           109.70 3.000
LPG  H2       N      H            109.33 3.000
LPG  H2       N       CA          111.43 3.000
LPG  H        N       CA          110.17 3.000
LPG  HCA      CA      N           107.11 3.000
LPG  HCA      CA      C           106.26 3.000
LPG   N       CA      C           113.22 3.000
LPG  HCA      CA      CB          108.39 3.000
LPG   N       CA      CB          113.14 3.000
LPG   C       CA      CB          108.38 3.000
LPG  HCG      CG      CB          180.00 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
LPG CONST_01       HXT     OXT     C       O             0.00   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
LPG chir_01   CA      CB      C       N     negativ
#
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
LPG plan-1      C 0.020
LPG plan-1      O 0.020
LPG plan-1    OXT 0.020
LPG plan-1     CA 0.020
LPG plan-1    HXT 0.020
