# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:14:59 2016
#
#   Inital geometry file: a 54 line input string
#   Ligand name: (2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N\C(C(O)=O)=C(CO)\[C@@H]1CO1
#
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
2R1        2R1 '(2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic acid' ligand 19 11 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_2R1
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
2R1         N      N   NH2    0    .      -1.1316    2.0942   -0.0676
2R1         CA     C   C      0    .      -0.7723    0.7583   -0.1013
2R1         C      C   C      0    .      -1.9438   -0.2060   -0.4285
2R1         O      O   O      0    .      -1.7942   -1.0628   -1.3357
2R1         CB     C   C      0    .       0.5067    0.3287    0.1378
2R1         CG1    C   CH1    0    .       0.8477   -1.0869   -0.0345
2R1         CD     C   CH2    0    .       1.5442   -1.8599    1.0354
2R1         OD1    O   O2     0    .       2.2500   -1.4381   -0.1393
2R1         CG2    C   CH2    0    .       1.5772    1.2465    0.6137
2R1         OD2    O   OH1    0    .       1.7715    2.3937   -0.2075
2R1         H47    H   HNH2   0    .      -0.5104    2.7123    0.4047
2R1         H48    H   HCH1   0    .       0.1998   -1.6320   -0.7605
2R1         H49    H   HCH2   0    .       1.8751   -1.3657    1.9658
2R1         H50    H   HCH2   0    .       1.4102   -2.9522    1.1227
2R1         H51    H   HCH2   0    .       1.3239    1.6743    1.6252
2R1         H52    H   HCH2   0    .       2.5615    0.7061    0.6878
2R1         H53    H   HOH1   0    .       1.5620    2.1343   -1.1119
2R1         H2     H   HNH2   0    .      -2.1000    2.2455    0.1158
2R1         OXT    O   OC    -1    .      -2.9927   -0.0346    0.2522
#
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
_chem_comp_bond.value_dist_neutron
2R1   N       CA    single        1.384 0.020     1.384
2R1   OD2     CG2   single        1.424 0.020     1.424
2R1   CG2     CB    single        1.488 0.020     1.488
2R1   O       C     deloc         1.257 0.020     1.257
2R1   CA      CB    double        1.370 0.020     1.370
2R1   CA      C     single        1.552 0.020     1.552
2R1   CB      CG1   single        1.466 0.020     1.466
2R1   CG1     CD    single        1.492 0.020     1.492
2R1   CG1     OD1   single        1.449 0.020     1.449
2R1   CD      OD1   single        1.434 0.020     1.434
2R1   N       H47   single        0.890 0.020     1.040
2R1   CG1     H48   single        0.970 0.020     1.090
2R1   CD      H49   single        0.970 0.020     1.090
2R1   CD      H50   single        0.970 0.020     1.090
2R1   CG2     H51   single        0.970 0.020     1.090
2R1   CG2     H52   single        0.970 0.020     1.090
2R1   OD2     H53   single        0.850 0.020     0.980
2R1   N       H2    single        0.890 0.020     1.040
2R1   C       OXT   deloc         1.262 0.020     1.262
#
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
2R1   H2      N       H47         115.12 3.000
2R1   H2      N       CA          113.78 3.000
2R1   H47     N       CA          116.67 3.000
2R1   CB      CA      C           123.12 3.000
2R1   C       CA      N           114.14 3.000
2R1   CB      CA      N           122.74 3.000
2R1   OXT     C       O           125.51 3.000
2R1   OXT     C       CA          115.42 3.000
2R1   O       C       CA          119.07 3.000
2R1   CG2     CB      CG1         117.75 3.000
2R1   CG1     CB      CA          119.96 3.000
2R1   CG2     CB      CA          122.26 3.000
2R1   H48     CG1     OD1         113.36 3.000
2R1   H48     CG1     CD          118.99 3.000
2R1   OD1     CG1     CD           58.32 3.000
2R1   H48     CG1     CB          114.41 3.000
2R1   OD1     CG1     CB          117.87 3.000
2R1   CD      CG1     CB          121.63 3.000
2R1   H50     CD      H49         114.37 3.000
2R1   H50     CD      OD1         114.55 3.000
2R1   H49     CD      OD1         114.28 3.000
2R1   H50     CD      CG1         120.83 3.000
2R1   H49     CD      CG1         120.80 3.000
2R1   OD1     CD      CG1          59.34 3.000
2R1   CD      OD1     CG1          62.34 3.000
2R1   H52     CG2     H51         108.65 3.000
2R1   H52     CG2     OD2         107.79 3.000
2R1   H51     CG2     OD2         104.03 3.000
2R1   H52     CG2     CB          110.73 3.000
2R1   H51     CG2     CB          111.06 3.000
2R1   OD2     CG2     CB          114.24 3.000
2R1   H53     OD2     CG2         107.14 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
2R1 Var_01         OD1     CD      CG1     CB         -105.37  30.0 1
2R1 Var_02         H49     CD      OD1     CG1        -112.69  30.0 1
2R1 Var_03         CD      CG1     CB      CA         -128.70  30.0 3
2R1 Var_04         CG1     CB      CA      N          -174.36   0.0 2
2R1 Var_05         OD2     CG2     CB      CG1         127.12  30.0 3
2R1 Var_06         O       C       CA      N           129.56  30.0 2
2R1 Var_07         H47     N       CA      C           161.46  30.0 2
#
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
2R1 chir_01   CG1     CB      CD      OD1   both
#
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
2R1 plan-1     CA 0.020
2R1 plan-1      C 0.020
2R1 plan-1      O 0.020
2R1 plan-1    OXT 0.020
2R1 plan-2      N 0.020
2R1 plan-2     CA 0.020
2R1 plan-2      C 0.020
2R1 plan-2     CB 0.020
2R1 plan-2    CG1 0.020
2R1 plan-2    CG2 0.020
