# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:57:22 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: dimethyl 5-oxidanylbenzene-1,3-dicarboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cc(O)cc(c1)C(=O)OC
#
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
 98W  98W  'dimethyl 5-oxidanylbenzene-1,3-dicarboxylate'  ligand  25  15  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_98W
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
 98W  C10  C  CR6   0  -0.050  185.0054  283.2557  108.7515
 98W  C15  C  CH3   0  -0.422  185.1858  285.5601  111.6063
 98W  C01  C  CH3   0  -0.422  182.5166  284.5967  103.4029
 98W  O02  O  O2    0  -0.454  183.1805  283.8453  104.4190
 98W  C03  C  C     0   0.606  183.3811  284.4311  105.5859
 98W  O04  O  O     0  -0.435  183.0328  285.5569  105.8430
 98W  C05  C  CR6   0  -0.053  184.0873  283.5469  106.5543
 98W  C06  C  CR16  0  -0.353  184.4792  282.2587  106.2129
 98W  C07  C  CR6   0   0.411  185.1390  281.4632  107.1459
 98W  O08  O  OH1   0  -0.623  185.4979  280.2282  106.7574
 98W  C09  C  CR16  0  -0.388  185.3984  281.9633  108.4159
 98W  C11  C  CR16  0  -0.318  184.3495  284.0529  107.8234
 98W  C12  C  C     0   0.605  185.3160  283.7365  110.1260
 98W  O13  O  O     0  -0.435  185.8531  283.0576  110.9659
 98W  O14  O  O2    0  -0.454  184.9406  284.9885  110.3212
 98W  H1   H  HCH3  0   0.254  184.8074  286.5765  111.5561
 98W  H2   H  HCH3  0   0.242  184.6601  285.0152  112.3898
 98W  H3   H  HCH3  0   0.241  186.2512  285.5802  111.8344
 98W  H4   H  HCH3  0   0.254  182.4483  283.9373  102.5430
 98W  H5   H  HCH3  0   0.242  181.5150  284.8897  103.7163
 98W  H6   H  HCH3  0   0.242  183.0844  285.4868  103.1328
 98W  H7   H  HCR6  0   0.280  184.2828  281.8548  105.2287
 98W  H8   H  HOH1  0   0.478  185.9420  279.7551  107.4708
 98W  H9   H  HCR6  0   0.285  185.9090  281.3479  109.1476
 98W  H10  H  HCR6  0   0.267  184.0385  285.0569  108.0713

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
 98W  C01  O02  single    1.427  0.020  1.427
 98W  O02  C03  single    1.321  0.020  1.321
 98W  C03  O04  double    1.206  0.020  1.206
 98W  C03  C05  single    1.489  0.020  1.489
 98W  C06  C05  aromatic  1.389  0.020  1.389
 98W  C06  C07  aromatic  1.392  0.020  1.392
 98W  O08  C07  single    1.343  0.020  1.343
 98W  C05  C11  aromatic  1.391  0.020  1.391
 98W  C07  C09  aromatic  1.389  0.020  1.389
 98W  C11  C10  aromatic  1.388  0.020  1.388
 98W  C09  C10  aromatic  1.392  0.020  1.392
 98W  C10  C12  single    1.489  0.020  1.489
 98W  C12  O14  single    1.321  0.020  1.321
 98W  C12  O13  double    1.206  0.020  1.206
 98W  O14  C15  single    1.428  0.020  1.428
 98W  C15  H1   single    0.970  0.020  1.090
 98W  C15  H2   single    0.970  0.020  1.090
 98W  C15  H3   single    0.970  0.020  1.090
 98W  C01  H4   single    0.970  0.020  1.090
 98W  C01  H5   single    0.970  0.020  1.090
 98W  C01  H6   single    0.970  0.020  1.090
 98W  C06  H7   single    0.930  0.020  1.080
 98W  O08  H8   single    0.850  0.020  0.980
 98W  C09  H9   single    0.930  0.020  1.080
 98W  C11  H10  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
 98W  C12  C10  C11  122.02  3.000
 98W  C12  C10  C09  117.62  3.000
 98W  C11  C10  C09  120.36  3.000
 98W  H3   C15  H2   109.29  3.000
 98W  H3   C15  H1   109.46  3.000
 98W  H2   C15  H1   109.47  3.000
 98W  H3   C15  O14  111.33  3.000
 98W  H2   C15  O14  111.35  3.000
 98W  H1   C15  O14  105.86  3.000
 98W  H6   C01  H5   109.30  3.000
 98W  H6   C01  H4   109.42  3.000
 98W  H5   C01  H4   109.46  3.000
 98W  H6   C01  O02  111.35  3.000
 98W  H5   C01  O02  111.37  3.000
 98W  H4   C01  O02  105.86  3.000
 98W  C03  O02  C01  117.77  3.000
 98W  C05  C03  O04  123.54  3.000
 98W  C05  C03  O02  112.53  3.000
 98W  O04  C03  O02  123.94  3.000
 98W  C11  C05  C06  120.55  3.000
 98W  C11  C05  C03  117.81  3.000
 98W  C06  C05  C03  121.64  3.000
 98W  H7   C06  C07  118.83  3.000
 98W  H7   C06  C05  121.24  3.000
 98W  C07  C06  C05  119.93  3.000
 98W  C09  C07  O08  123.04  3.000
 98W  C09  C07  C06  119.69  3.000
 98W  O08  C07  C06  117.26  3.000
 98W  H8   O08  C07  111.11  3.000
 98W  H9   C09  C07  120.05  3.000
 98W  H9   C09  C10  119.83  3.000
 98W  C07  C09  C10  120.13  3.000
 98W  H10  C11  C05  119.56  3.000
 98W  H10  C11  C10  121.10  3.000
 98W  C05  C11  C10  119.34  3.000
 98W  O14  C12  O13  123.84  3.000
 98W  O13  C12  C10  123.64  3.000
 98W  O14  C12  C10  112.53  3.000
 98W  C12  O14  C15  117.62  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
 98W  CONST_01  C06  C05  C11  C10     0.00   0.0  0
 98W  CONST_02  C06  C07  C09  C10     0.00   0.0  0
 98W  CONST_03  C09  C07  C06  C05     0.00   0.0  0
 98W  CONST_04  C09  C10  C11  C05     0.00   0.0  0
 98W  CONST_05  C11  C05  C06  C07     0.00   0.0  0
 98W  CONST_06  C11  C10  C09  C07     0.00   0.0  0
 98W  CONST_07  C03  C05  C11  C10   180.00   0.0  0
 98W  CONST_08  O08  C07  C09  C10   180.00   0.0  0
 98W  CONST_09  C07  C06  C05  C03   180.00   0.0  0
 98W  CONST_10  O08  C07  C06  C05   180.00   0.0  0
 98W  CONST_11  C12  C10  C11  C05   180.00   0.0  0
 98W  CONST_12  C12  C10  C09  C07   180.00   0.0  0
 98W  CONST_13  H10  C11  C05  C06   180.00   0.0  0
 98W  CONST_14  H9   C09  C07  C06   180.00   0.0  0
 98W  CONST_15  H7   C06  C07  C09   180.00   0.0  0
 98W  Var_01    C06  C05  C03  O02     0.46  30.0  2
 98W  Var_02    O14  C12  C10  C09   177.83  30.0  2
 98W  Var_03    C05  C03  O02  C01  -179.69  30.0  3
 98W  Var_04    H4   C01  O02  C03  -179.58  30.0  3
 98W  Var_05    H1   C15  O14  C12  -179.95  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
 98W  plan-1  C10  0.020
 98W  plan-1  C03  0.020
 98W  plan-1  C05  0.020
 98W  plan-1  C06  0.020
 98W  plan-1  C07  0.020
 98W  plan-1  O08  0.020
 98W  plan-1  C09  0.020
 98W  plan-1  C11  0.020
 98W  plan-1  C12  0.020
 98W  plan-1  H7   0.020
 98W  plan-1  H9   0.020
 98W  plan-1  H10  0.020
 98W  plan-2  O02  0.020
 98W  plan-2  C03  0.020
 98W  plan-2  O04  0.020
 98W  plan-2  C05  0.020
 98W  plan-3  C10  0.020
 98W  plan-3  C12  0.020
 98W  plan-3  O13  0.020
 98W  plan-3  O14  0.020

