# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 20:44:37 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: ~{O}4-(2-hydroxyethyl) ~{O}1-methyl benzene-1,4-dicarboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(cc1)C(=O)OCCO
#
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
 856  856  '~{O}4-(2-hydroxyethyl) ~{O}1-methyl benzene-1,4-dicarboxylate'  ligand  28  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_856
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
 856  C13  C  CH2   0  -0.183   5.0233   0.8352  -0.4263
 856  C15  C  CR16  0  -0.241  -0.4474  -1.5451   0.0449
 856  C01  C  CH3   0  -0.423  -5.7671   0.0417   0.0750
 856  O02  O  O2    0  -0.453  -4.3804  -0.3006   0.0731
 856  O04  O  O     0  -0.440  -3.8127   1.8487  -0.1115
 856  C05  C  CR6   0  -0.078  -2.0981   0.2031  -0.0223
 856  C06  C  CR16  0  -0.241  -1.0800   1.1499  -0.0964
 856  C07  C  CR16  0  -0.254   0.2461   0.7550  -0.1017
 856  C08  C  CR6   0  -0.082   0.5703  -0.5984  -0.0315
 856  C09  C  C     0   0.610   1.9794  -1.0788  -0.0328
 856  O10  O  O     0  -0.443   2.2852  -2.2418   0.0730
 856  O11  O  O2    0  -0.454   2.8491  -0.0956  -0.1625
 856  C12  C  CH2   0  -0.203   4.2433  -0.4265  -0.1763
 856  O14  O  OH1   0  -0.668   4.8467   1.7166   0.6557
 856  C16  C  CR16  0  -0.253  -1.7735  -1.1502   0.0493
 856  H1   H  HCH2  0   0.213   6.0718   0.5366  -0.5509
 856  H2   H  HCH2  0   0.210   4.7059   1.2802  -1.3777
 856  H3   H  HCR6  0   0.271  -0.2075  -2.5981   0.0998
 856  H4   H  HCH3  0   0.243  -6.0090   0.7147   0.8968
 856  H5   H  HCH3  0   0.243  -6.0608   0.5030  -0.8675
 856  H6   H  HCH3  0   0.256  -6.3031  -0.8938   0.2026
 856  H7   H  HCR6  0   0.271  -1.3199   2.2029  -0.1503
 856  H8   H  HCR6  0   0.272   1.0185   1.5086  -0.1576
 856  H9   H  HCH2  0   0.248   4.4537  -1.1447  -0.9711
 856  H10  H  HCH2  0   0.246   4.5273  -0.8781   0.7774
 856  H11  H  HOH1  0   0.459   5.3419   2.5192   0.4700
 856  H12  H  HCR6  0   0.273  -2.5446  -1.9048   0.1065
 856  C03  C  C     0   0.601  -3.5068   0.6845  -0.0262

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
 856  O14  C13  single    1.407  0.020  1.407
 856  C13  C12  single    1.504  0.020  1.504
 856  C12  O11  single    1.433  0.020  1.433
 856  O10  C09  double    1.207  0.020  1.207
 856  O11  C09  single    1.319  0.020  1.319
 856  C09  C08  single    1.489  0.020  1.489
 856  C15  C08  aromatic  1.392  0.020  1.392
 856  C15  C16  aromatic  1.384  0.020  1.384
 856  C08  C07  aromatic  1.393  0.020  1.393
 856  C16  C05  aromatic  1.393  0.020  1.393
 856  C07  C06  aromatic  1.384  0.020  1.384
 856  C05  C06  aromatic  1.392  0.020  1.392
 856  C05  C03  single    1.489  0.020  1.489
 856  O04  C03  double    1.207  0.020  1.207
 856  C03  O02  single    1.320  0.020  1.320
 856  O02  C01  single    1.428  0.020  1.428
 856  C13  H1   single    0.970  0.020  1.090
 856  C13  H2   single    0.970  0.020  1.090
 856  C15  H3   single    0.930  0.020  1.080
 856  C01  H4   single    0.970  0.020  1.090
 856  C01  H5   single    0.970  0.020  1.090
 856  C01  H6   single    0.970  0.020  1.090
 856  C06  H7   single    0.930  0.020  1.080
 856  C07  H8   single    0.930  0.020  1.080
 856  C12  H9   single    0.970  0.020  1.090
 856  C12  H10  single    0.970  0.020  1.090
 856  O14  H11  single    0.850  0.020  0.980
 856  C16  H12  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
 856  H2   C13  H1   106.76  3.000
 856  H2   C13  O14  112.12  3.000
 856  H1   C13  O14  112.20  3.000
 856  H2   C13  C12  109.53  3.000
 856  H1   C13  C12  106.62  3.000
 856  O14  C13  C12  109.43  3.000
 856  H3   C15  C16  119.37  3.000
 856  H3   C15  C08  120.18  3.000
 856  C16  C15  C08  120.45  3.000
 856  H6   C01  H5   109.47  3.000
 856  H6   C01  H4   109.51  3.000
 856  H5   C01  H4   109.34  3.000
 856  H6   C01  O02  105.84  3.000
 856  H5   C01  O02  111.22  3.000
 856  H4   C01  O02  111.39  3.000
 856  C03  O02  C01  117.62  3.000
 856  C16  C05  C06  119.53  3.000
 856  C06  C05  C03  118.16  3.000
 856  C16  C05  C03  122.32  3.000
 856  H7   C06  C07  119.36  3.000
 856  H7   C06  C05  120.18  3.000
 856  C07  C06  C05  120.46  3.000
 856  H8   C07  C08  120.91  3.000
 856  H8   C07  C06  119.09  3.000
 856  C08  C07  C06  120.00  3.000
 856  C09  C08  C07  122.25  3.000
 856  C07  C08  C15  119.55  3.000
 856  C09  C08  C15  118.20  3.000
 856  O11  C09  O10  124.03  3.000
 856  O11  C09  C08  112.56  3.000
 856  O10  C09  C08  123.41  3.000
 856  C12  O11  C09  118.05  3.000
 856  H10  C12  H9   108.27  3.000
 856  H10  C12  O11  109.87  3.000
 856  H9   C12  O11  110.27  3.000
 856  H10  C12  C13  110.91  3.000
 856  H9   C12  C13  109.32  3.000
 856  O11  C12  C13  108.20  3.000
 856  H11  O14  C13  108.05  3.000
 856  H12  C16  C05  120.98  3.000
 856  H12  C16  C15  119.00  3.000
 856  C05  C16  C15  120.02  3.000
 856  C05  C03  O04  123.51  3.000
 856  O04  C03  O02  123.87  3.000
 856  C05  C03  O02  112.62  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
 856  CONST_01  C06  C07  C08  C15     0.00   0.0  0
 856  CONST_02  C06  C05  C16  C15     0.00   0.0  0
 856  CONST_03  C08  C15  C16  C05     0.00   0.0  0
 856  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 856  CONST_05  C16  C15  C08  C07     0.00   0.0  0
 856  CONST_06  C16  C05  C06  C07     0.00   0.0  0
 856  CONST_07  C03  C05  C16  C15   180.00   0.0  0
 856  CONST_08  C07  C06  C05  C03   180.00   0.0  0
 856  CONST_09  C09  C08  C07  C06   180.00   0.0  0
 856  CONST_10  C16  C15  C08  C09   180.00   0.0  0
 856  CONST_11  H8   C07  C08  C15   180.00   0.0  0
 856  CONST_12  H3   C15  C16  C05   180.00   0.0  0
 856  CONST_13  H12  C16  C05  C06   180.00   0.0  0
 856  CONST_14  H7   C06  C07  C08   180.00   0.0  0
 856  Var_01    O10  C09  C08  C15    -2.51  30.0  3
 856  Var_02    C16  C05  C03  O02     1.35  30.0  2
 856  Var_03    C05  C03  O02  C01  -179.79  30.0  2
 856  Var_04    O14  C13  C12  O11    65.03  30.0  2
 856  Var_05    H4   C01  O02  C03   -58.89  30.0  3
 856  Var_06    H9   C12  O11  C09    56.69  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
 856  plan-1  C15  0.020
 856  plan-1  C05  0.020
 856  plan-1  C06  0.020
 856  plan-1  C07  0.020
 856  plan-1  C08  0.020
 856  plan-1  C09  0.020
 856  plan-1  C16  0.020
 856  plan-1  H3   0.020
 856  plan-1  H7   0.020
 856  plan-1  H8   0.020
 856  plan-1  H12  0.020
 856  plan-1  C03  0.020
 856  plan-2  C08  0.020
 856  plan-2  C09  0.020
 856  plan-2  O10  0.020
 856  plan-2  O11  0.020
 856  plan-3  O02  0.020
 856  plan-3  O04  0.020
 856  plan-3  C05  0.020
 856  plan-3  C03  0.020

