# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:57:14 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 4,6-dioxoheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CC(=O)CCC(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
 SHU  SHU  '4,6-dioxoheptanoic acid  '  ligand  20  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SHU
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
 SHU  C4    C  C      0   0.420   0.0912   0.8919   0.6410
 SHU  C5    C  CH2    0  -0.682  -0.6964   0.7895   1.9302
 SHU  C6    C  C      0   0.398  -0.1910  -0.3497   2.7907
 SHU  O6    O  O      0  -0.394   0.6638  -1.1082   2.3948
 SHU  C7    C  CH3    0  -0.765  -0.8089  -0.4569   4.1534
 SHU  C3    C  CH2    0  -0.561  -0.4667   0.1270  -0.5219
 SHU  C2    C  CH2    0  -0.588   0.4352   0.0382  -1.7357
 SHU  C1    C  C      0   0.418  -0.1574  -0.7445  -2.9225
 SHU  O1    O  O      0  -0.607  -1.2712  -1.2827  -2.7697
 SHU  OH1   O  OC    -1  -0.630   0.5466  -0.7777  -3.9529
 SHU  O4L   O  O      0  -0.401   1.1025   1.5536   0.5875
 SHU  HC51  H  HCH2   0   0.300  -1.7604   0.6172   1.7387
 SHU  HC52  H  HCH2   0   0.302  -0.6287   1.7192   2.5017
 SHU  HC1   H  HCH3   0   0.264  -0.5432  -1.3942   4.6373
 SHU  HC2   H  HCH3   0   0.274  -0.4535   0.3710   4.7715
 SHU  HC3   H  HCH3   0   0.264  -1.8939  -0.3645   4.0994
 SHU  HC31  H  HCH2   0   0.258  -0.7532  -0.8674  -0.1662
 SHU  HC32  H  HCH2   0   0.267  -1.4206   0.6052  -0.7753
 SHU  HC21  H  HCH2   0   0.230   0.7044   1.0394  -2.0838
 SHU  HC22  H  HCH2   0   0.232   1.3839  -0.4333  -1.4594

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
 SHU  C4  C5    single  1.514  0.020  1.514
 SHU  C4  C3    single  1.500  0.020  1.500
 SHU  C4  O4L   double  1.210  0.020  1.210
 SHU  C5  C6    single  1.514  0.020  1.514
 SHU  C5  HC51  single  0.970  0.020  1.090
 SHU  C5  HC52  single  0.970  0.020  1.090
 SHU  C6  O6    double  1.209  0.020  1.209
 SHU  C6  C7    single  1.500  0.020  1.500
 SHU  C7  HC1   single  0.970  0.020  1.090
 SHU  C7  HC2   single  0.970  0.020  1.090
 SHU  C7  HC3   single  0.970  0.020  1.090
 SHU  C3  C2    single  1.515  0.020  1.515
 SHU  C3  HC31  single  0.970  0.020  1.090
 SHU  C3  HC32  single  0.970  0.020  1.090
 SHU  C2  C1    single  1.540  0.020  1.540
 SHU  C2  HC21  single  0.970  0.020  1.090
 SHU  C2  HC22  single  0.970  0.020  1.090
 SHU  C1  O1    deloc   1.246  0.020  1.246
 SHU  C1  OH1   deloc   1.248  0.020  1.248

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
 SHU  O4L   C4  C3    123.76  3.000
 SHU  O4L   C4  C5    120.63  3.000
 SHU  C3    C4  C5    115.61  3.000
 SHU  HC52  C5  HC51  106.58  3.000
 SHU  HC52  C5  C6    108.78  3.000
 SHU  HC51  C5  C6    107.79  3.000
 SHU  HC52  C5  C4    110.81  3.000
 SHU  HC51  C5  C4    111.54  3.000
 SHU  C6    C5  C4    111.17  3.000
 SHU  C7    C6  O6    122.94  3.000
 SHU  C7    C6  C5    115.62  3.000
 SHU  O6    C6  C5    121.44  3.000
 SHU  HC3   C7  HC2   106.71  3.000
 SHU  HC3   C7  HC1   109.77  3.000
 SHU  HC2   C7  HC1   108.77  3.000
 SHU  HC3   C7  C6    111.03  3.000
 SHU  HC2   C7  C6    109.01  3.000
 SHU  HC1   C7  C6    111.41  3.000
 SHU  HC32  C3  HC31  104.10  3.000
 SHU  HC32  C3  C2    110.99  3.000
 SHU  HC31  C3  C2    111.29  3.000
 SHU  HC32  C3  C4    106.28  3.000
 SHU  HC31  C3  C4    107.99  3.000
 SHU  C2    C3  C4    115.45  3.000
 SHU  HC22  C2  HC21  105.15  3.000
 SHU  HC22  C2  C1    108.00  3.000
 SHU  HC21  C2  C1    108.34  3.000
 SHU  HC22  C2  C3    109.81  3.000
 SHU  HC21  C2  C3    110.36  3.000
 SHU  C1    C2  C3    114.71  3.000
 SHU  OH1   C1  O1    126.41  3.000
 SHU  OH1   C1  C2    115.63  3.000
 SHU  O1    C1  C2    117.96  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
 SHU  Var_01  O6   C6  C5  C4    -5.31  30.0  3
 SHU  Var_02  C1   C2  C3  C4  -179.69  30.0  3
 SHU  Var_03  C2   C3  C4  C5  -170.13  30.0  3
 SHU  Var_04  C3   C4  C5  C6    91.71  30.0  1
 SHU  Var_05  O1   C1  C2  C3    -3.40  30.0  3
 SHU  Var_06  HC1  C7  C6  C5   169.19  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
 SHU  plan-1  C4   0.020
 SHU  plan-1  C5   0.020
 SHU  plan-1  C3   0.020
 SHU  plan-1  O4L  0.020
 SHU  plan-2  C5   0.020
 SHU  plan-2  C6   0.020
 SHU  plan-2  O6   0.020
 SHU  plan-2  C7   0.020
 SHU  plan-3  C2   0.020
 SHU  plan-3  C1   0.020
 SHU  plan-3  O1   0.020
 SHU  plan-3  OH1  0.020

