# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 05:29:07 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-(4-ethoxyphenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(CC(O)=O)cc1
#
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
 YI6  YI6  '2-(4-ethoxyphenyl)ethanoic acid'  ligand  24  13  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YI6
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
 YI6  C12   C  CR16   0  -0.337   0.8558   1.4027  -0.1875
 YI6  C13   C  CR16   0  -0.295  -0.4997   1.3927   0.0908
 YI6  C5    C  CR6    0   0.160  -1.1327   0.2682   0.6201
 YI6  C6    C  CR16   0  -0.301  -0.3429  -0.8478   0.8620
 YI6  C7    C  CR16   0  -0.375   1.0220  -0.8623   0.5926
 YI6  C8    C  CR6    0   0.362   1.6328   0.2704   0.0609
 YI6  C2    C  C      0   0.418  -3.4858  -0.2130  -0.2809
 YI6  O9    O  O2     0  -0.477   2.9472   0.3656  -0.2356
 YI6  C10   C  CH2    0  -0.184   3.7825  -0.7577  -0.0045
 YI6  C11   C  CH3    0  -0.683   5.1873  -0.3916  -0.4216
 YI6  O1    O  OC    -1  -0.626  -4.7109  -0.0227  -0.1412
 YI6  O3    O  O      0  -0.599  -2.9194  -0.7579  -1.2441
 YI6  C4    C  CH2    0  -0.693  -2.6025   0.2680   0.8978
 YI6  H6    H  HCR6   0   0.242  -0.7952  -1.7403   1.2791
 YI6  H7    H  HCR6   0   0.270   1.5866  -1.7600   0.8077
 YI6  H13   H  HCR6   0   0.241  -1.0798   2.2866  -0.1097
 YI6  H12   H  HCR6   0   0.252   1.3235   2.2904  -0.5956
 YI6  H41C  H  HCH2   0   0.244  -2.8202  -0.3825   1.7519
 YI6  H42C  H  HCH2   0   0.236  -2.9310   1.2674   1.1964
 YI6  H111  H  HCH3   0   0.234   5.2362  -0.1374  -1.4805
 YI6  H112  H  HCH3   0   0.234   5.5669   0.4510   0.1566
 YI6  H113  H  HCH3   0   0.236   5.8492  -1.2397  -0.2496
 YI6  H101  H  HCH2   0   0.219   3.7613  -1.0364   1.0548
 YI6  H102  H  HCH2   0   0.220   3.4271  -1.6213  -0.5775

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
 YI6  C6   C7    aromatic  1.391  0.020  1.391
 YI6  C6   C5    aromatic  1.388  0.020  1.388
 YI6  C13  C12   aromatic  1.384  0.020  1.384
 YI6  C13  C5    aromatic  1.395  0.020  1.395
 YI6  C7   C8    aromatic  1.392  0.020  1.392
 YI6  C12  C8    aromatic  1.396  0.020  1.396
 YI6  C5   C4    single    1.496  0.020  1.496
 YI6  C8   O9    single    1.351  0.020  1.351
 YI6  C2   C4    single    1.549  0.020  1.549
 YI6  C2   O3    deloc     1.243  0.020  1.243
 YI6  C2   O1    deloc     1.248  0.020  1.248
 YI6  C11  C10   single    1.510  0.020  1.510
 YI6  C10  O9    single    1.419  0.020  1.419
 YI6  C6   H6    single    0.930  0.020  1.080
 YI6  C7   H7    single    0.930  0.020  1.080
 YI6  C13  H13   single    0.930  0.020  1.080
 YI6  C12  H12   single    0.930  0.020  1.080
 YI6  C4   H41C  single    0.970  0.020  1.090
 YI6  C4   H42C  single    0.970  0.020  1.090
 YI6  C11  H111  single    0.970  0.020  1.090
 YI6  C11  H112  single    0.970  0.020  1.090
 YI6  C11  H113  single    0.970  0.020  1.090
 YI6  C10  H101  single    0.970  0.020  1.090
 YI6  C10  H102  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
 YI6  H12   C12  C8    119.45  3.000
 YI6  H12   C12  C13   120.30  3.000
 YI6  C8    C12  C13   120.25  3.000
 YI6  H13   C13  C5    119.47  3.000
 YI6  H13   C13  C12   118.75  3.000
 YI6  C5    C13  C12   121.78  3.000
 YI6  C4    C5   C6    121.77  3.000
 YI6  C4    C5   C13   121.10  3.000
 YI6  C6    C5   C13   117.13  3.000
 YI6  H6    C6   C7    118.37  3.000
 YI6  H6    C6   C5    119.44  3.000
 YI6  C7    C6   C5    122.19  3.000
 YI6  H7    C7   C8    121.46  3.000
 YI6  H7    C7   C6    118.82  3.000
 YI6  C8    C7   C6    119.72  3.000
 YI6  O9    C8   C7    124.61  3.000
 YI6  O9    C8   C12   116.45  3.000
 YI6  C7    C8   C12   118.93  3.000
 YI6  C4    C2   O3    117.76  3.000
 YI6  O3    C2   O1    126.94  3.000
 YI6  C4    C2   O1    115.29  3.000
 YI6  C10   O9   C8    118.77  3.000
 YI6  H102  C10  H101  107.39  3.000
 YI6  H102  C10  C11   110.39  3.000
 YI6  H101  C10  C11   110.28  3.000
 YI6  H102  C10  O9    110.35  3.000
 YI6  H101  C10  O9    110.34  3.000
 YI6  C11   C10  O9    108.10  3.000
 YI6  H113  C11  H112  107.84  3.000
 YI6  H113  C11  H111  107.91  3.000
 YI6  H112  C11  H111  108.62  3.000
 YI6  H113  C11  C10   109.44  3.000
 YI6  H112  C11  C10   111.40  3.000
 YI6  H111  C11  C10   111.50  3.000
 YI6  H42C  C4   H41C  105.67  3.000
 YI6  H42C  C4   C2    108.68  3.000
 YI6  H41C  C4   C2    107.19  3.000
 YI6  H42C  C4   C5    110.22  3.000
 YI6  H41C  C4   C5    109.88  3.000
 YI6  C2    C4   C5    114.77  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
 YI6  CONST_01  C6    C5   C13  C12    0.00   0.0  0
 YI6  CONST_02  C6    C7   C8   C12    0.00   0.0  0
 YI6  CONST_03  C7    C8   C12  C13    0.00   0.0  0
 YI6  CONST_04  C7    C6   C5   C13    0.00   0.0  0
 YI6  CONST_05  C8    C7   C6   C5     0.00   0.0  0
 YI6  CONST_06  C8    C12  C13  C5     0.00   0.0  0
 YI6  CONST_07  C4    C5   C13  C12  180.00   0.0  0
 YI6  CONST_08  O9    C8   C12  C13  180.00   0.0  0
 YI6  CONST_09  O9    C8   C7   C6   180.00   0.0  0
 YI6  CONST_10  C4    C5   C6   C7   180.00   0.0  0
 YI6  CONST_11  H7    C7   C8   C12  180.00   0.0  0
 YI6  CONST_12  H6    C6   C5   C13  180.00   0.0  0
 YI6  CONST_13  H12   C12  C13  C5   180.00   0.0  0
 YI6  CONST_14  H13   C13  C5   C6   180.00   0.0  0
 YI6  Var_01    C2    C4   C5   C13   90.29  30.0  2
 YI6  Var_02    O3    C2   C4   C5    11.78  30.0  2
 YI6  Var_03    C11   C10  O9   C8   179.76  30.0  1
 YI6  Var_04    H111  C11  C10  O9   -60.88  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
 YI6  plan-1  C12  0.020
 YI6  plan-1  C13  0.020
 YI6  plan-1  C5   0.020
 YI6  plan-1  C6   0.020
 YI6  plan-1  C7   0.020
 YI6  plan-1  C8   0.020
 YI6  plan-1  O9   0.020
 YI6  plan-1  C4   0.020
 YI6  plan-1  H6   0.020
 YI6  plan-1  H7   0.020
 YI6  plan-1  H13  0.020
 YI6  plan-1  H12  0.020
 YI6  plan-2  C2   0.020
 YI6  plan-2  O1   0.020
 YI6  plan-2  O3   0.020
 YI6  plan-2  C4   0.020

