# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 17:28:53 2016
#
#   Inital geometry file: a 42 line input string
#   Ligand name: (2Z)-2-aminobut-2-enoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C\C=C(/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
DBU        DBU '(2Z)-2-aminobut-2-enoic acid' ligand 13 7 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_DBU
#
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
DBU         N      N   NH2    0    .       0.9508    2.3324   -0.8414
DBU         CA     C   C      0    .       2.0824    1.5087   -0.9319
DBU         CB     C   C1     0    .       2.1288    0.2401   -0.4612
DBU         CG     C   CH3    0    .       0.9898   -0.4830    0.1258
DBU         C      C   C      0    .       3.3307    2.1215   -1.5996
DBU         O      O   O      0    .       4.4616    1.6606   -1.2933
DBU         OXT    O   OC    -1    .       3.1346    3.0437   -2.4444
DBU         H      H   HNH2   0    .       1.0255    3.1093   -1.4719
DBU         H2     H   HNH2   0    .       0.0950    1.8344   -0.9753
DBU         HB     H   H      0    .       3.0942   -0.2856   -0.5024
DBU         HG1    H   HCH3   0    .       0.1072   -0.4839   -0.5653
DBU         HG2    H   HCH3   0    .       0.6629   -0.0092    1.0864
DBU         HG3    H   HCH3   0    .       1.2581   -1.5471    0.3394
#
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
DBU   N       CA    single        1.403 0.020     1.403
DBU   N       H     single        0.860 0.020     1.020
DBU   N       H2    single        0.890 0.020     1.040
DBU   CA      CB    double        1.354 0.020     1.354
DBU   CA      C     single        1.543 0.020     1.543
DBU   CB      CG    single        1.471 0.020     1.471
DBU   CB      HB    single        0.930 0.020     1.080
DBU   CG      HG1   single        0.970 0.020     1.090
DBU   CG      HG2   single        0.970 0.020     1.090
DBU   CG      HG3   single        0.970 0.020     1.090
DBU   C       O     deloc         1.259 0.020     1.259
DBU   C       OXT   deloc         1.266 0.020     1.266
#
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
DBU   H2      N       H           111.44 3.000
DBU   H2      N       CA          112.93 3.000
DBU   H       N       CA          110.74 3.000
DBU   C       CA      CB          119.66 3.000
DBU   C       CA      N           116.59 3.000
DBU   CB      CA      N           123.74 3.000
DBU   HB      CB      CG          117.35 3.000
DBU   HB      CB      CA          117.70 3.000
DBU   CG      CB      CA          124.94 3.000
DBU   HG3     CG      HG2         107.99 3.000
DBU   HG3     CG      HG1         107.82 3.000
DBU   HG2     CG      HG1         107.42 3.000
DBU   HG3     CG      CB          110.99 3.000
DBU   HG2     CG      CB          111.12 3.000
DBU   HG1     CG      CB          111.35 3.000
DBU   OXT     C       O           124.63 3.000
DBU   OXT     C       CA          116.92 3.000
DBU   O       C       CA          118.44 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
DBU Var_01         CG      CB      CA      N             4.23   0.0 2
DBU Var_02         O       C       CA      N           154.69  30.0 2
DBU Var_03         HG1     CG      CB      CA           53.98  30.0 3
DBU Var_04         H       N       CA      CB         -163.27  30.0 2
#
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
DBU plan-1     CA 0.020
DBU plan-1      C 0.020
DBU plan-1      O 0.020
DBU plan-1    OXT 0.020
DBU plan-2      N 0.020
DBU plan-2     CA 0.020
DBU plan-2     CB 0.020
DBU plan-2     CG 0.020
DBU plan-2      C 0.020
DBU plan-2     HB 0.020
