# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 20:27:02 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (2Z)-4,6-dioxooct-2-enedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC(=O)CC(=O)\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
 M8O  M8O  '(2Z)-4,6-dioxooct-2-enedioic acid'  ligand  20  14  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M8O
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
 M8O  C1   C  C1     0  -0.337   2.9903   1.1024   0.5476
 M8O  O1   O  OC    -1  -0.620  -3.7635   0.5278   1.6960
 M8O  C2   C  C      0   0.418  -2.7334   0.3388   1.0288
 M8O  O2   O  OC    -1  -0.696   3.4560  -0.8154   1.7857
 M8O  C3   C  C      0   0.315   3.5999  -0.2735   0.6769
 M8O  O3   O  O      0  -0.492  -1.6028   0.0247   1.4464
 M8O  C4   C  CH2    0  -0.735  -2.8680   0.5106  -0.5070
 M8O  O4   O  O      0  -0.396   4.2422  -0.6825  -0.3032
 M8O  C5   C  C      0   0.429  -1.6047   0.1017  -1.2018
 M8O  O5   O  O      0  -0.437  -1.5151  -0.9116  -1.8575
 M8O  C6   C  CH2    0  -0.671  -0.4348   1.0386  -1.0391
 M8O  O6   O  O      0  -0.417   1.0749  -0.7499  -0.4779
 M8O  C7   C  C1     0  -0.281   1.7874   1.4290   0.0608
 M8O  C50  C  C      0   0.379   0.8341   0.4366  -0.4667
 M8O  H1   H  H      0   0.243   3.6194   1.9162   0.9013
 M8O  H4   H  HCH2   0   0.253  -3.7142  -0.0751  -0.8736
 M8O  H4A  H  HCH2   0   0.191  -3.0827   1.5626  -0.7227
 M8O  H6   H  HCH2   0   0.288  -0.1586   1.4079  -2.0373
 M8O  H6A  H  HCH2   0   0.307  -0.7042   1.9272  -0.4682
 M8O  H7   H  H      0   0.259   1.4838   2.4702   0.0350

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
 M8O  C7   C1   double  1.338  0.020  1.338
 M8O  C1   C3   single  1.510  0.020  1.510
 M8O  C1   H1   single  0.930  0.020  1.080
 M8O  C2   O1   deloc   1.242  0.020  1.242
 M8O  C4   C2   single  1.551  0.020  1.551
 M8O  O3   C2   deloc   1.245  0.020  1.245
 M8O  C3   O2   deloc   1.243  0.020  1.243
 M8O  C3   O4   deloc   1.241  0.020  1.241
 M8O  C5   C4   single  1.499  0.020  1.499
 M8O  C4   H4   single  0.970  0.020  1.090
 M8O  C4   H4A  single  0.970  0.020  1.090
 M8O  C6   C5   single  1.508  0.020  1.508
 M8O  O5   C5   double  1.210  0.020  1.210
 M8O  C50  C6   single  1.517  0.020  1.517
 M8O  C6   H6   single  0.970  0.020  1.090
 M8O  C6   H6A  single  0.970  0.020  1.090
 M8O  O6   C50  double  1.211  0.020  1.211
 M8O  C7   C50  single  1.474  0.020  1.474
 M8O  C7   H7   single  0.930  0.020  1.080

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
 M8O  H1   C1   C7   117.10  3.000
 M8O  H1   C1   C3   114.85  3.000
 M8O  C7   C1   C3   128.04  3.000
 M8O  C4   C2   O3   116.02  3.000
 M8O  O3   C2   O1   127.68  3.000
 M8O  C4   C2   O1   116.30  3.000
 M8O  O4   C3   O2   128.39  3.000
 M8O  O4   C3   C1   116.20  3.000
 M8O  O2   C3   C1   115.27  3.000
 M8O  H4A  C4   H4   107.28  3.000
 M8O  H4A  C4   C5   109.64  3.000
 M8O  H4   C4   C5   110.55  3.000
 M8O  H4A  C4   C2   108.57  3.000
 M8O  H4   C4   C2   109.88  3.000
 M8O  C5   C4   C2   110.84  3.000
 M8O  C6   C5   O5   121.43  3.000
 M8O  O5   C5   C4   122.82  3.000
 M8O  C6   C5   C4   115.75  3.000
 M8O  H6A  C6   H6   105.29  3.000
 M8O  H6A  C6   C50  109.43  3.000
 M8O  H6   C6   C50  105.42  3.000
 M8O  H6A  C6   C5   111.80  3.000
 M8O  H6   C6   C5   107.80  3.000
 M8O  C50  C6   C5   116.31  3.000
 M8O  H7   C7   C50  117.18  3.000
 M8O  H7   C7   C1   119.63  3.000
 M8O  C50  C7   C1   123.18  3.000
 M8O  C7   C50  O6   122.32  3.000
 M8O  C7   C50  C6   114.14  3.000
 M8O  O6   C50  C6   123.50  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
 M8O  Var_01  C50  C7   C1  C3    -0.86   0.0  2
 M8O  Var_02  C6   C50  C7  C1  -176.68  30.0  2
 M8O  Var_03  C5   C4   C2  O1  -173.42  30.0  2
 M8O  Var_04  C6   C5   C4  C2   -72.02  30.0  1
 M8O  Var_05  C7   C1   C3  O2   -95.15  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
 M8O  plan-1  C4   0.020
 M8O  plan-1  C5   0.020
 M8O  plan-1  O5   0.020
 M8O  plan-1  C6   0.020
 M8O  plan-2  C6   0.020
 M8O  plan-2  O6   0.020
 M8O  plan-2  C7   0.020
 M8O  plan-2  C50  0.020
 M8O  plan-3  O1   0.020
 M8O  plan-3  C2   0.020
 M8O  plan-3  O3   0.020
 M8O  plan-3  C4   0.020
 M8O  plan-4  C1   0.020
 M8O  plan-4  O2   0.020
 M8O  plan-4  C3   0.020
 M8O  plan-4  O4   0.020
 M8O  plan-5  C1   0.020
 M8O  plan-5  C3   0.020
 M8O  plan-5  C7   0.020
 M8O  plan-5  C50  0.020
 M8O  plan-5  H1   0.020
 M8O  plan-5  H7   0.020

