# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 05:02:32 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-oxopentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC(=O)CC(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
 6JN  6JN  '3-oxopentanedioic acid   '  ligand  14  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6JN
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
 6JN  CAA  C  CH2    0  -0.686  -1.0207  -0.7543   0.4501
 6JN  CAB  C  C      0   0.432  -2.4686  -0.3571   0.1128
 6JN  CAC  C  C      0   0.348  -0.0231   0.0462  -0.3508
 6JN  CAD  C  CH2    0  -0.749   1.2839  -0.6125  -0.6805
 6JN  CAE  C  C      0   0.387   2.2434  -0.6337   0.5403
 6JN  OAF  O  OC    -1  -0.594   3.3004  -1.2660   0.3781
 6JN  OAG  O  O      0  -0.586   1.8975   0.0241   1.5388
 6JN  OAH  O  O      0  -0.262  -0.2629   1.1897  -0.6810
 6JN  OAI  O  OC    -1  -0.730  -3.0633   0.3868   0.9178
 6JN  OAJ  O  O      0  -0.601  -2.9005  -0.7680  -0.9829
 6JN  H1   H  HCH2   0   0.279  -0.7797  -0.5615   1.5006
 6JN  H2   H  HCH2   0   0.271  -0.8564  -1.8212   0.2801
 6JN  H3   H  HCH2   0   0.235   1.1248  -1.6394  -1.0187
 6JN  H4   H  HCH2   0   0.256   1.7739  -0.0741  -1.4970

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
 6JN  OAG  CAE  deloc   1.245  0.020  1.245
 6JN  CAD  CAE  single  1.553  0.020  1.553
 6JN  CAD  CAC  single  1.500  0.020  1.500
 6JN  CAE  OAF  deloc   1.242  0.020  1.242
 6JN  OAH  CAC  double  1.214  0.020  1.214
 6JN  CAC  CAA  single  1.509  0.020  1.509
 6JN  CAA  CAB  single  1.539  0.020  1.539
 6JN  CAB  OAJ  deloc   1.247  0.020  1.247
 6JN  CAB  OAI  deloc   1.247  0.020  1.247
 6JN  CAA  H1   single  0.970  0.020  1.090
 6JN  CAA  H2   single  0.970  0.020  1.090
 6JN  CAD  H3   single  0.970  0.020  1.090
 6JN  CAD  H4   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
 6JN  H2   CAA  H1   106.74  3.000
 6JN  H2   CAA  CAC  109.63  3.000
 6JN  H1   CAA  CAC  105.69  3.000
 6JN  H2   CAA  CAB  111.06  3.000
 6JN  H1   CAA  CAB  111.84  3.000
 6JN  CAC  CAA  CAB  111.64  3.000
 6JN  OAJ  CAB  OAI  126.75  3.000
 6JN  OAI  CAB  CAA  117.47  3.000
 6JN  OAJ  CAB  CAA  115.68  3.000
 6JN  OAH  CAC  CAD  121.72  3.000
 6JN  OAH  CAC  CAA  120.89  3.000
 6JN  CAD  CAC  CAA  117.37  3.000
 6JN  H4   CAD  H3   107.26  3.000
 6JN  H4   CAD  CAE  108.46  3.000
 6JN  H3   CAD  CAE  108.69  3.000
 6JN  H4   CAD  CAC  109.77  3.000
 6JN  H3   CAD  CAC  110.72  3.000
 6JN  CAE  CAD  CAC  111.81  3.000
 6JN  OAG  CAE  OAF  127.60  3.000
 6JN  OAF  CAE  CAD  115.47  3.000
 6JN  OAG  CAE  CAD  116.85  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
 6JN  Var_01  CAE  CAD  CAC  CAA   -76.90  30.0  1
 6JN  Var_02  CAD  CAC  CAA  CAB  -150.07  30.0  1
 6JN  Var_03  OAG  CAE  CAD  CAC    -8.96  30.0  3
 6JN  Var_04  OAJ  CAB  CAA  CAC    74.61  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
 6JN  plan-1  CAA  0.020
 6JN  plan-1  CAC  0.020
 6JN  plan-1  CAD  0.020
 6JN  plan-1  OAH  0.020
 6JN  plan-2  CAA  0.020
 6JN  plan-2  CAB  0.020
 6JN  plan-2  OAI  0.020
 6JN  plan-2  OAJ  0.020
 6JN  plan-3  CAD  0.020
 6JN  plan-3  CAE  0.020
 6JN  plan-3  OAF  0.020
 6JN  plan-3  OAG  0.020

