# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 19:43:25 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: ethyl 3,5-dihydroxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1cc(O)cc(O)c1
#
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
 E35  E35  'ethyl 3,5-dihydroxybenzoate'  ligand  23  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E35
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
 E35  C01  C  CH3   0  -0.688   4.4214   1.0706   0.0754
 E35  C02  C  CH2   0  -0.180   3.6408  -0.2106  -0.0846
 E35  O03  O  O2    0  -0.457   2.2436   0.1149  -0.0027
 E35  C04  C  C     0   0.609   1.3688  -0.8731  -0.0377
 E35  O05  O  O     0  -0.449   1.6756  -2.0379  -0.1277
 E35  C06  C  CR6   0  -0.060  -0.0407  -0.3984   0.0477
 E35  C07  C  CR16  0  -0.383  -1.0368  -1.3632   0.1030
 E35  C08  C  CR6   0   0.399  -2.3677  -0.9620   0.1804
 E35  O09  O  OH1   0  -0.630  -3.3037  -1.9260   0.2360
 E35  C10  C  CR16  0  -0.460  -2.6947   0.3882   0.1949
 E35  C11  C  CR6   0   0.400  -1.6849   1.3448   0.1359
 E35  O12  O  OH1   0  -0.629  -2.0633   2.6354   0.1516
 E35  C13  C  CR16  0  -0.445  -0.3508   0.9594   0.0649
 E35  H1   H  HCH3  0   0.237   4.1842   1.7878  -0.7103
 E35  H2   H  HCH3  0   0.237   4.2339   1.5368   1.0425
 E35  H3   H  HCH3  0   0.240   5.4861   0.8473   0.0128
 E35  H4   H  HCH2  0   0.239   3.8488  -0.6768  -1.0498
 E35  H5   H  HCH2  0   0.238   3.8983  -0.9262   0.6981
 E35  H6   H  HCR6  0   0.266  -0.7921  -2.4167   0.0872
 E35  H7   H  HOH1  0   0.478  -4.1860  -1.5412   0.2842
 E35  H8   H  HCR6  0   0.285  -3.7302   0.7069   0.2524
 E35  H9   H  HOH1  0   0.477  -1.2950   3.2149   0.0968
 E35  H10  H  HCR6  0   0.276   0.4260   1.7113   0.0235

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
 E35  O12  C11  single    1.345  0.020  1.345
 E35  C10  C11  aromatic  1.392  0.020  1.392
 E35  C10  C08  aromatic  1.389  0.020  1.389
 E35  C11  C13  aromatic  1.390  0.020  1.390
 E35  O09  C08  single    1.345  0.020  1.345
 E35  C08  C07  aromatic  1.392  0.020  1.392
 E35  C13  C06  aromatic  1.393  0.020  1.393
 E35  C07  C06  aromatic  1.388  0.020  1.388
 E35  C06  C04  single    1.490  0.020  1.490
 E35  C04  O05  double    1.208  0.020  1.208
 E35  C04  O03  single    1.320  0.020  1.320
 E35  C01  C02  single    1.509  0.020  1.509
 E35  O03  C02  single    1.437  0.020  1.437
 E35  C01  H1   single    0.970  0.020  1.090
 E35  C01  H2   single    0.970  0.020  1.090
 E35  C01  H3   single    0.970  0.020  1.090
 E35  C02  H4   single    0.970  0.020  1.090
 E35  C02  H5   single    0.970  0.020  1.090
 E35  C07  H6   single    0.930  0.020  1.080
 E35  O09  H7   single    0.850  0.020  0.980
 E35  C10  H8   single    0.930  0.020  1.080
 E35  O12  H9   single    0.850  0.020  0.980
 E35  C13  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
 E35  H3   C01  H2   107.86  3.000
 E35  H3   C01  H1   107.83  3.000
 E35  H2   C01  H1   108.71  3.000
 E35  H3   C01  C02  108.99  3.000
 E35  H2   C01  C02  111.61  3.000
 E35  H1   C01  C02  111.70  3.000
 E35  H5   C02  H4   108.00  3.000
 E35  H5   C02  O03  109.70  3.000
 E35  H4   C02  O03  109.41  3.000
 E35  H5   C02  C01  111.02  3.000
 E35  H4   C02  C01  110.96  3.000
 E35  O03  C02  C01  107.74  3.000
 E35  C04  O03  C02  118.25  3.000
 E35  C06  C04  O05  123.50  3.000
 E35  O05  C04  O03  123.73  3.000
 E35  C06  C04  O03  112.77  3.000
 E35  C13  C06  C07  121.15  3.000
 E35  C07  C06  C04  117.38  3.000
 E35  C13  C06  C04  121.47  3.000
 E35  H6   C07  C08  119.85  3.000
 E35  H6   C07  C06  120.94  3.000
 E35  C08  C07  C06  119.21  3.000
 E35  C10  C08  O09  122.17  3.000
 E35  O09  C08  C07  117.46  3.000
 E35  C10  C08  C07  120.37  3.000
 E35  H7   O09  C08  110.67  3.000
 E35  H8   C10  C11  119.51  3.000
 E35  H8   C10  C08  120.71  3.000
 E35  C11  C10  C08  119.78  3.000
 E35  C13  C11  O12  122.44  3.000
 E35  C13  C11  C10  120.51  3.000
 E35  O12  C11  C10  117.05  3.000
 E35  H9   O12  C11  110.61  3.000
 E35  H10  C13  C11  119.88  3.000
 E35  H10  C13  C06  121.14  3.000
 E35  C11  C13  C06  118.98  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
 E35  CONST_01  C10  C11  C13  C06     0.00   0.0  0
 E35  CONST_02  C10  C08  C07  C06     0.00   0.0  0
 E35  CONST_03  C11  C10  C08  C07     0.00   0.0  0
 E35  CONST_04  C11  C13  C06  C07     0.00   0.0  0
 E35  CONST_05  C13  C11  C10  C08     0.00   0.0  0
 E35  CONST_06  C13  C06  C07  C08     0.00   0.0  0
 E35  CONST_07  C11  C13  C06  C04   180.00   0.0  0
 E35  CONST_08  C08  C07  C06  C04   180.00   0.0  0
 E35  CONST_09  O12  C11  C13  C06   180.00   0.0  0
 E35  CONST_10  O09  C08  C07  C06   180.00   0.0  0
 E35  CONST_11  O12  C11  C10  C08   180.00   0.0  0
 E35  CONST_12  C11  C10  C08  O09   180.00   0.0  0
 E35  CONST_13  H8   C10  C08  C07   180.00   0.0  0
 E35  CONST_14  H10  C13  C06  C07   180.00   0.0  0
 E35  CONST_15  H6   C07  C08  C10   180.00   0.0  0
 E35  Var_01    C13  C06  C04  O03     4.22  30.0  2
 E35  Var_02    C06  C04  O03  C02  -179.67  30.0  1
 E35  Var_03    H1   C01  C02  O03   -60.77  30.0  3
 E35  Var_04    H4   C02  O03  C04    63.24  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
 E35  plan-1  C04  0.020
 E35  plan-1  C06  0.020
 E35  plan-1  C07  0.020
 E35  plan-1  C08  0.020
 E35  plan-1  O09  0.020
 E35  plan-1  C10  0.020
 E35  plan-1  C11  0.020
 E35  plan-1  O12  0.020
 E35  plan-1  C13  0.020
 E35  plan-1  H6   0.020
 E35  plan-1  H8   0.020
 E35  plan-1  H10  0.020
 E35  plan-2  O03  0.020
 E35  plan-2  C04  0.020
 E35  plan-2  O05  0.020
 E35  plan-2  C06  0.020

