# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 05:46:37 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (2E)-but-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C/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
 BEO  BEO  '(2E)-but-2-enoic acid    '  ligand  11  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BEO
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
 BEO  C1   C  C      0   0.384   0.0760   0.0251  -1.0660
 BEO  O1   O  O      0  -0.609   1.2371  -0.3993  -1.2380
 BEO  O2   O  OC    -1  -0.625  -0.7294   0.3663  -1.9590
 BEO  C2   C  C1     0  -0.405  -0.4307   0.1497   0.3515
 BEO  C3   C  C1     0  -0.182   0.2930  -0.1408   1.4304
 BEO  C4   C  CH3    0  -0.708  -0.1768  -0.0223   2.8414
 BEO  H2   H  H      0   0.210  -1.4521   0.5030   0.4775
 BEO  H3   H  H      0   0.229   1.3120  -0.4908   1.2895
 BEO  H41  H  HCH3   0   0.237   0.4413   0.6837   3.4010
 BEO  H42  H  HCH3   0   0.233  -1.2123   0.3121   2.9023
 BEO  H43  H  HCH3   0   0.236  -0.0971  -0.9788   3.3633

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
 BEO  C1  O1   deloc   1.248  0.020  1.248
 BEO  C1  O2   deloc   1.250  0.020  1.250
 BEO  C1  C2   single  1.511  0.020  1.511
 BEO  C2  C3   double  1.331  0.020  1.331
 BEO  C2  H2   single  0.930  0.020  1.080
 BEO  C3  C4   single  1.492  0.020  1.492
 BEO  C3  H3   single  0.930  0.020  1.080
 BEO  C4  H41  single  0.970  0.020  1.090
 BEO  C4  H42  single  0.970  0.020  1.090
 BEO  C4  H43  single  0.970  0.020  1.090

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
 BEO  C2   C1  O2   115.58  3.000
 BEO  C2   C1  O1   118.00  3.000
 BEO  O2   C1  O1   126.42  3.000
 BEO  H2   C2  C3   119.17  3.000
 BEO  H2   C2  C1   116.77  3.000
 BEO  C3   C2  C1   124.07  3.000
 BEO  H3   C3  C4   116.33  3.000
 BEO  H3   C3  C2   118.36  3.000
 BEO  C4   C3  C2   125.31  3.000
 BEO  H43  C4  H42  108.13  3.000
 BEO  H43  C4  H41  106.25  3.000
 BEO  H42  C4  H41  108.10  3.000
 BEO  H43  C4  C3   111.06  3.000
 BEO  H42  C4  C3   112.11  3.000
 BEO  H41  C4  C3   110.96  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
 BEO  Var_01  C4   C3  C2  C1   179.71   0.0  2
 BEO  Var_02  C3   C2  C1  O1     1.35  30.0  2
 BEO  Var_03  H41  C4  C3  C2  -119.47  30.0  3

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
 BEO  plan-1  C1  0.020
 BEO  plan-1  O1  0.020
 BEO  plan-1  O2  0.020
 BEO  plan-1  C2  0.020
 BEO  plan-2  C1  0.020
 BEO  plan-2  C2  0.020
 BEO  plan-2  C3  0.020
 BEO  plan-2  C4  0.020
 BEO  plan-2  H2  0.020
 BEO  plan-2  H3  0.020

