# 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 14:59:03 2012
#
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-amino-4-(1-carboxyethoxy)-4-oxobutanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(OC(=O)CC(N)C(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
ASL        ASL '2-amino-4-(1-carboxyethoxy)-4-oxobutanoic acid (non-preferred name)' L-peptide 25 14 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_ASL
#
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
ASL         N      N   NH2   .          1.1775   -1.0923   -1.1876
ASL         CA     C   CH1   .          1.9754   -0.0538   -0.5914
ASL         C      C   C     .          3.3141   -0.5333   -0.0377
ASL         O      O   O     .          3.6395   -1.6781    0.2884
ASL         CB     C   CH2   .          1.2357    0.6900    0.5320
ASL         CG     C   C     .          0.0218    1.3752   -0.0141
ASL         OD1    O   O2    .         -1.0369    1.2985    0.8583
ASL         OD2    O   O     .         -0.1002    2.0342   -1.0442
ASL         C3     C   CH3   .         -3.2792    0.8811    1.5105
ASL         C2     C   CH1   .         -2.3399    1.0318    0.3275
ASL         C1     C   C     .         -2.2724   -0.2526   -0.4674
ASL         O1     O   O     .         -1.9861   -1.3941   -0.1063
ASL         O2     O   OH1   .         -2.5835   -0.0781   -1.7839
ASL        H1      H   HNH2  .          1.5023   -1.3109   -2.1089
ASL        H2      H   HNH2  .          1.1632   -1.9215   -0.6271
ASL        H4      H   HCH1  .          2.2206    0.6973   -1.4076
ASL        H6      H   HCH2  .          0.9409   -0.0108    1.3571
ASL        H7      H   HCH2  .          1.9167    1.4758    0.9588
ASL        H8      H   HCH3  .         -4.3301    1.0214    1.1590
ASL        H9      H   HCH3  .         -3.1731   -0.1304    1.9699
ASL        H10     H   HCH3  .         -3.0371    1.6501    2.2822
ASL        H11     H   HCH1  .         -2.6764    1.8612   -0.3590
ASL        H12     H   HOH1  .         -2.5249   -0.9308   -2.2468
ASL         OXT    O   OH1   .          4.2504    0.4427    0.1054
ASL        HXT     H   HOH1  .          5.0708    0.0616    0.4609
#
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
ASL   N       CA    single        1.439 0.020
ASL   CA      C     single        1.526 0.020
ASL   CA      CB    single        1.537 0.020
ASL   O       C     double        1.234 0.020
ASL   CB      CG    single        1.497 0.020
ASL   O1      C1    double        1.231 0.020
ASL   O2      C1    single        1.364 0.020
ASL   CG      OD1   single        1.374 0.020
ASL   CG      OD2   double        1.229 0.020
ASL   OD1     C2    single        1.432 0.020
ASL   C1      C2    single        1.512 0.020
ASL   C2      C3    single        1.518 0.020
ASL   N      H1     single        1.001 0.020
ASL   N      H2     single        1.001 0.020
ASL   CA     H4     single        1.136 0.020
ASL   CB     H6     single        1.122 0.020
ASL   CB     H7     single        1.124 0.020
ASL   C3     H8     single        1.117 0.020
ASL   C3     H9     single        1.116 0.020
ASL   C3     H10    single        1.116 0.020
ASL   C2     H11    single        1.128 0.020
ASL   O2     H12    single        0.972 0.020
ASL   C       OXT   single        1.360 0.020
ASL   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
ASL  H2       N      H1           109.82 3.000
ASL  H2       N       CA          111.95 3.000
ASL  H1       N       CA          111.04 3.000
ASL  H4       CA      CB          108.00 3.000
ASL  H4       CA      C           106.21 3.000
ASL   CB      CA      C           108.01 3.000
ASL  H4       CA      N           107.41 3.000
ASL   CB      CA      N           112.66 3.000
ASL   C       CA      N           114.20 3.000
ASL   OXT     C       O           117.16 3.000
ASL   OXT     C       CA          114.62 3.000
ASL   O       C       CA          128.23 3.000
ASL  H7       CB     H6           108.46 3.000
ASL  H7       CB      CG          108.05 3.000
ASL  H6       CB      CG          109.94 3.000
ASL  H7       CB      CA          108.92 3.000
ASL  H6       CB      CA          111.20 3.000
ASL   CG      CB      CA          110.19 3.000
ASL   OD2     CG      OD1         119.05 3.000
ASL   OD2     CG      CB          129.18 3.000
ASL   OD1     CG      CB          111.57 3.000
ASL   C2      OD1     CG          118.44 3.000
ASL  H10      C3     H9           108.62 3.000
ASL  H10      C3     H8           109.58 3.000
ASL  H9       C3     H8           109.44 3.000
ASL  H10      C3      C2          109.65 3.000
ASL  H9       C3      C2          110.61 3.000
ASL  H8       C3      C2          108.93 3.000
ASL  H11      C2      C1          108.54 3.000
ASL  H11      C2      C3          111.27 3.000
ASL   C1      C2      C3          110.67 3.000
ASL  H11      C2      OD1         111.11 3.000
ASL   C3      C2      OD1         107.01 3.000
ASL   C1      C2      OD1         108.21 3.000
ASL   O2      C1      O1          117.05 3.000
ASL   O2      C1      C2          112.87 3.000
ASL   O1      C1      C2          130.08 3.000
ASL  H12      O2      C1          109.49 3.000
ASL  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
ASL CONST_01       HXT     OXT     C       CA          180.00   0.0 0
ASL CONST_02       H12     O2      C1      C2         -180.00   0.0 0
ASL Var_01         OD1     CG      CB      CA          141.28  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
ASL chir_01   CA      N       C       CB    positiv
ASL chir_02   C2      OD1     C3      C1    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
ASL plan-1     CA 0.020
ASL plan-1      C 0.020
ASL plan-1      O 0.020
ASL plan-1    OXT 0.020
ASL plan-1    HXT 0.020
ASL plan-2     C2 0.020
ASL plan-2     C1 0.020
ASL plan-2     O1 0.020
ASL plan-2     O2 0.020
ASL plan-2    H12 0.020
