# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 02:19:06 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: dimethylpropanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C(O)=O)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
 MU6  MU6  "dimethylpropanedioic acid"  ligand  15  9  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MU6
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
 MU6  CAB  C  C      0   0.417   8.7396  -2.8408  -32.8874
 MU6  CAC  C  CT     0  -0.294   9.6687  -2.1157  -31.8773
 MU6  CAD  C  C      0   0.418   9.0787  -0.7004  -31.6417
 MU6  CAH  C  CH3    0  -0.632  11.0951  -1.9698  -32.4056
 MU6  CAI  C  CH3    0  -0.634   9.7056  -2.9506  -30.5960
 MU6  OAA  O  OC    -1  -0.625   7.5284  -2.8790  -32.5762
 MU6  OAE  O  O      0  -0.628   9.0680   0.0582  -32.6373
 MU6  OAF  O  O      0  -0.604   9.2471  -3.3515  -33.9071
 MU6  OAG  O  OC    -1  -0.606   8.6691  -0.4038  -30.5004
 MU6  H1   H  HCH3   0   0.189  11.7202  -1.4289  -31.6889
 MU6  H2   H  HCH3   0   0.196  11.5633  -2.9418  -32.5718
 MU6  H3   H  HCH3   0   0.205  11.1238  -1.4223  -33.3464
 MU6  H4   H  HCH3   0   0.198  10.3493  -2.4947  -29.8405
 MU6  H5   H  HCH3   0   0.206   8.7161  -3.0710  -30.1583
 MU6  H6   H  HCH3   0   0.191  10.1017  -3.9501  -30.7993

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
 MU6  OAF  CAB  deloc   1.248  0.020  1.248
 MU6  CAB  OAA  deloc   1.251  0.020  1.251
 MU6  CAB  CAC  single  1.552  0.020  1.552
 MU6  OAE  CAD  deloc   1.252  0.020  1.252
 MU6  CAH  CAC  single  1.528  0.020  1.528
 MU6  CAC  CAD  single  1.551  0.020  1.551
 MU6  CAC  CAI  single  1.530  0.020  1.530
 MU6  CAD  OAG  deloc   1.248  0.020  1.248
 MU6  CAH  H1   single  0.970  0.020  1.090
 MU6  CAH  H2   single  0.970  0.020  1.090
 MU6  CAH  H3   single  0.970  0.020  1.090
 MU6  CAI  H4   single  0.970  0.020  1.090
 MU6  CAI  H5   single  0.970  0.020  1.090
 MU6  CAI  H6   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
 MU6  OAF  CAB  OAA  125.75  3.000
 MU6  OAA  CAB  CAC  115.59  3.000
 MU6  OAF  CAB  CAC  118.64  3.000
 MU6  CAI  CAC  CAH  108.61  3.000
 MU6  CAI  CAC  CAD  112.32  3.000
 MU6  CAH  CAC  CAD  108.69  3.000
 MU6  CAI  CAC  CAB  107.73  3.000
 MU6  CAD  CAC  CAB  107.30  3.000
 MU6  CAH  CAC  CAB  112.24  3.000
 MU6  OAG  CAD  OAE  125.48  3.000
 MU6  OAG  CAD  CAC  118.71  3.000
 MU6  OAE  CAD  CAC  115.81  3.000
 MU6  H3   CAH  H2   107.75  3.000
 MU6  H3   CAH  H1   107.60  3.000
 MU6  H2   CAH  H1   107.15  3.000
 MU6  H3   CAH  CAC  111.80  3.000
 MU6  H2   CAH  CAC  111.59  3.000
 MU6  H1   CAH  CAC  110.74  3.000
 MU6  H6   CAI  H5   107.62  3.000
 MU6  H6   CAI  H4   107.25  3.000
 MU6  H5   CAI  H4   107.68  3.000
 MU6  H6   CAI  CAC  110.59  3.000
 MU6  H5   CAI  CAC  112.04  3.000
 MU6  H4   CAI  CAC  111.46  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
 MU6  Var_01  OAE  CAD  CAC  CAB   -64.58  30.0  3
 MU6  Var_02  OAG  CAD  CAC  CAB   115.97  30.0  3
 MU6  Var_03  OAF  CAB  CAC  CAD   127.44  30.0  2
 MU6  Var_04  OAA  CAB  CAC  CAD   -53.96  30.0  2
 MU6  Var_05  OAF  CAB  CAC  CAH     8.11  30.0  2
 MU6  Var_06  OAA  CAB  CAC  CAH  -173.30  30.0  2
 MU6  Var_07  OAE  CAD  CAC  CAH    57.01  30.0  3
 MU6  Var_08  OAG  CAD  CAC  CAH  -122.45  30.0  3
 MU6  Var_09  OAF  CAB  CAC  CAI  -111.41  30.0  2
 MU6  Var_10  OAA  CAB  CAC  CAI    67.18  30.0  2
 MU6  Var_11  OAE  CAD  CAC  CAI   177.22  30.0  3
 MU6  Var_12  OAG  CAD  CAC  CAI    -2.24  30.0  3
 MU6  Var_13  H1   CAH  CAC  CAB   178.24  30.0  3
 MU6  Var_14  H2   CAH  CAC  CAB   -62.49  30.0  3
 MU6  Var_15  H3   CAH  CAC  CAB    58.27  30.0  3
 MU6  Var_16  H4   CAI  CAC  CAB   179.78  30.0  3
 MU6  Var_17  H5   CAI  CAC  CAB   -59.48  30.0  3
 MU6  Var_18  H6   CAI  CAC  CAB    60.58  30.0  3
 MU6  Var_19  H1   CAH  CAC  CAD    59.72  30.0  3
 MU6  Var_20  H2   CAH  CAC  CAD   178.99  30.0  3
 MU6  Var_21  H3   CAH  CAC  CAD   -60.25  30.0  3
 MU6  Var_22  H4   CAI  CAC  CAD   -62.27  30.0  3
 MU6  Var_23  H5   CAI  CAC  CAD    58.48  30.0  3
 MU6  Var_24  H6   CAI  CAC  CAD   178.53  30.0  3
 MU6  Var_25  H4   CAI  CAC  CAH    57.98  30.0  3
 MU6  Var_26  H5   CAI  CAC  CAH   178.73  30.0  3
 MU6  Var_27  H6   CAI  CAC  CAH   -61.22  30.0  3
 MU6  Var_28  H1   CAH  CAC  CAI   -62.76  30.0  3
 MU6  Var_29  H2   CAH  CAC  CAI    56.51  30.0  3
 MU6  Var_30  H3   CAH  CAC  CAI   177.27  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
 MU6  plan-1  CAB  0.020
 MU6  plan-1  CAC  0.020
 MU6  plan-1  OAA  0.020
 MU6  plan-1  OAF  0.020
 MU6  plan-2  CAC  0.020
 MU6  plan-2  CAD  0.020
 MU6  plan-2  OAE  0.020
 MU6  plan-2  OAG  0.020

