# 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 15:03:03 2012
#
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-amino-5-(carboxymethoxy)-5-oxopentanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NC(CCC(=O)OCC(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
CGA        CGA '2-amino-5-(carboxymethoxy)-5-oxopentanoic acid (non-preferred name)' L-peptide 25 14 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_CGA
#
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
CGA         N      N   NH2   .          3.1591    1.2870   -1.2335
CGA         CA     C   CH1   .          2.8620    0.7017    0.0516
CGA         C      C   C     .          3.9941   -0.1575    0.6072
CGA         O      O   O     .          4.8785   -0.7523   -0.0147
CGA         CB     C   CH2   .          1.5840   -0.1523    0.0494
CGA         CG     C   CH2   .          0.3571    0.7162   -0.1226
CGA         CD     C   C     .         -0.8787   -0.1253   -0.1766
CGA         OE1    O   O     .         -1.0028   -1.3303   -0.3897
CGA         OE2    O   O2    .         -1.9983    0.5862    0.1932
CGA         C1     C   C     .         -4.0027   -0.7248    0.3503
CGA         C2     C   CH2   .         -3.2291    0.2861   -0.4508
CGA         O1     O   O     .         -3.6381   -1.4421    1.2833
CGA         O2     O   OH1   .         -5.3015   -0.8335   -0.0484
CGA        H1      H   HNH2  .          3.9121    1.9437   -1.1575
CGA        H2      H   HNH2  .          3.4020    0.5836   -1.9046
CGA        H4      H   HCH1  .          2.7212    1.5528    0.7877
CGA        H6      H   HCH2  .          1.6233   -0.9210   -0.7670
CGA        H7      H   HCH2  .          1.5282   -0.6998    1.0283
CGA        H8      H   HCH2  .          0.2701    1.4506    0.7225
CGA        H9      H   HCH2  .          0.4099    1.3031   -1.0798
CGA        H10     H   HCH2  .         -3.7824    1.2643   -0.4705
CGA        H11     H   HCH2  .         -3.0716   -0.1080   -1.4905
CGA        H12     H   HOH1  .         -5.7551   -1.4966    0.4986
CGA         OXT    O   OH1   .          4.0061   -0.2640    1.9620
CGA        HXT     H   HOH1  .          4.7507   -0.8228    2.2413
#
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
CGA   O1      C1    double        1.232 0.020
CGA   C1      C2    single        1.504 0.020
CGA   C1      O2    single        1.363 0.020
CGA   C2      OE2   single        1.421 0.020
CGA   OE2     CD    single        1.377 0.020
CGA   CD      OE1   double        1.230 0.020
CGA   CD      CG    single        1.496 0.020
CGA   CG      CB    single        1.513 0.020
CGA   CB      CA    single        1.537 0.020
CGA   N       CA    single        1.443 0.020
CGA   CA      C     single        1.526 0.020
CGA   O       C     double        1.234 0.020
CGA   N      H1     single        1.002 0.020
CGA   N      H2     single        1.002 0.020
CGA   CA     H4     single        1.134 0.020
CGA   CB     H6     single        1.122 0.020
CGA   CB     H7     single        1.123 0.020
CGA   CG     H8     single        1.123 0.020
CGA   CG     H9     single        1.124 0.020
CGA   C2     H10    single        1.124 0.020
CGA   C2     H11    single        1.123 0.020
CGA   O2     H12    single        0.972 0.020
CGA   C       OXT   single        1.359 0.020
CGA   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
CGA  H2       N      H1           109.19 3.000
CGA  H2       N       CA          111.20 3.000
CGA  H1       N       CA          110.67 3.000
CGA  H4       CA      CB          108.34 3.000
CGA  H4       CA      C           106.16 3.000
CGA   CB      CA      C           107.73 3.000
CGA  H4       CA      N           107.41 3.000
CGA   C       CA      N           113.57 3.000
CGA   CB      CA      N           113.28 3.000
CGA   OXT     C       O           117.28 3.000
CGA   OXT     C       CA          114.43 3.000
CGA   O       C       CA          128.28 3.000
CGA  H7       CB     H6           107.57 3.000
CGA  H7       CB      CG          109.80 3.000
CGA  H6       CB      CG          109.82 3.000
CGA  H7       CB      CA          108.12 3.000
CGA  H6       CB      CA          110.64 3.000
CGA   CG      CB      CA          110.82 3.000
CGA  H9       CG     H8           107.64 3.000
CGA  H9       CG      CD          107.57 3.000
CGA  H8       CG      CD          109.33 3.000
CGA  H9       CG      CB          111.00 3.000
CGA  H8       CG      CB          110.65 3.000
CGA   CD      CG      CB          110.55 3.000
CGA   OE2     CD      OE1         118.07 3.000
CGA   OE1     CD      CG          129.84 3.000
CGA   OE2     CD      CG          111.80 3.000
CGA   C2      OE2     CD          118.25 3.000
CGA   O2      C1      O1          117.21 3.000
CGA   O2      C1      C2          112.82 3.000
CGA   O1      C1      C2          129.97 3.000
CGA  H11      C2     H10          111.00 3.000
CGA  H11      C2      C1          109.23 3.000
CGA  H10      C2      C1          109.94 3.000
CGA  H11      C2      OE2         111.85 3.000
CGA  H10      C2      OE2         104.51 3.000
CGA   C1      C2      OE2         110.24 3.000
CGA  H12      O2      C1          109.54 3.000
CGA  HXT      OXT     C           109.77 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
CGA CONST_01       HXT     OXT     C       CA         -180.00   0.0 0
CGA CONST_02       H12     O2      C1      C2         -180.00   0.0 0
CGA Var_01         CD      CG      CB      CA          177.83  30.0 1
CGA Var_02         OE2     CD      CG      CB          156.11  30.0 1
CGA Var_03         C1      C2      OE2     CD           93.48  30.0 1
CGA Var_04         O1      C1      C2      OE2         -13.61  30.0 1
#
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
CGA 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
CGA plan-1     CA 0.020
CGA plan-1      C 0.020
CGA plan-1      O 0.020
CGA plan-1    OXT 0.020
CGA plan-1    HXT 0.020
CGA plan-2     C1 0.020
CGA plan-2     C2 0.020
CGA plan-2     O1 0.020
CGA plan-2     O2 0.020
CGA plan-2    H12 0.020
