# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:23:06 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-ethylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(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
 ETY  ETY  '4-ethylphenol            '  ligand  19  9  .  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_ETY
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
 ETY  C8   C  CH3   0  -0.654  -3.2077   0.0982   0.8576
 ETY  C7   C  CH2   0  -0.499  -2.4981  -0.0652  -0.4853
 ETY  CG   C  CR6   0   0.105  -1.0005  -0.0057  -0.3541
 ETY  C3   C  CR16  0  -0.303  -0.2198  -1.1559  -0.3808
 ETY  C2   C  CR16  0  -0.370   1.1593  -1.1047  -0.2206
 ETY  C5   C  CR16  0  -0.290  -0.3476   1.2115  -0.1608
 ETY  C6   C  CR16  0  -0.323   1.0259   1.2839   0.0020
 ETY  C1   C  CR6   0   0.335   1.7906   0.1193  -0.0261
 ETY  O1   O  OH1   0  -0.637   3.1269   0.2365   0.1353
 ETY  H81  H  HCH3  0   0.223  -2.9685   1.0589   1.3156
 ETY  H82  H  HCH3  0   0.228  -4.2906   0.0465   0.7378
 ETY  H83  H  HCH3  0   0.223  -2.9097  -0.6850   1.5559
 ETY  H71  H  HCH2  0   0.236  -2.7883  -1.0176  -0.9344
 ETY  H72  H  HCH2  0   0.235  -2.8407   0.7143  -1.1708
 ETY  H3   H  HCR6  0   0.248  -0.6915  -2.1197  -0.5349
 ETY  H2   H  HCR6  0   0.266   1.7393  -2.0207  -0.2490
 ETY  H5   H  HCR6  0   0.247  -0.9258   2.1287  -0.1381
 ETY  H6   H  HCR6  0   0.258   1.5101   2.2416   0.1493
 ETY  HO1  H  HOH1  0   0.472   3.5442  -0.6310   0.0974

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
 ETY  C8  C7   single    1.528  0.020  1.528
 ETY  C7  CG   single    1.504  0.020  1.504
 ETY  CG  C3   aromatic  1.390  0.020  1.390
 ETY  CG  C5   aromatic  1.395  0.020  1.395
 ETY  C3  C2   aromatic  1.389  0.020  1.389
 ETY  C2  C1   aromatic  1.391  0.020  1.391
 ETY  C5  C6   aromatic  1.385  0.020  1.385
 ETY  C6  C1   aromatic  1.394  0.020  1.394
 ETY  C1  O1   single    1.351  0.020  1.351
 ETY  C8  H81  single    0.970  0.020  1.090
 ETY  C8  H82  single    0.970  0.020  1.090
 ETY  C8  H83  single    0.970  0.020  1.090
 ETY  C7  H71  single    0.970  0.020  1.090
 ETY  C7  H72  single    0.970  0.020  1.090
 ETY  C3  H3   single    0.930  0.020  1.080
 ETY  C2  H2   single    0.930  0.020  1.080
 ETY  C5  H5   single    0.930  0.020  1.080
 ETY  C6  H6   single    0.930  0.020  1.080
 ETY  O1  HO1  single    0.850  0.020  0.980

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
 ETY  H83  C8  H82  107.91  3.000
 ETY  H83  C8  H81  107.68  3.000
 ETY  H82  C8  H81  107.79  3.000
 ETY  H83  C8  C7   111.04  3.000
 ETY  H82  C8  C7   111.08  3.000
 ETY  H81  C8  C7   111.19  3.000
 ETY  H72  C7  H71  106.30  3.000
 ETY  H72  C7  CG   109.79  3.000
 ETY  H71  C7  CG   109.56  3.000
 ETY  H72  C7  C8   109.23  3.000
 ETY  H71  C7  C8   109.35  3.000
 ETY  CG   C7  C8   112.43  3.000
 ETY  C5   CG  C3   117.50  3.000
 ETY  C5   CG  C7   120.84  3.000
 ETY  C3   CG  C7   121.64  3.000
 ETY  H3   C3  C2   118.76  3.000
 ETY  H3   C3  CG   119.60  3.000
 ETY  C2   C3  CG   121.65  3.000
 ETY  H2   C2  C1   120.28  3.000
 ETY  H2   C2  C3   119.78  3.000
 ETY  C1   C2  C3   119.94  3.000
 ETY  H5   C5  C6   118.82  3.000
 ETY  H5   C5  CG   119.43  3.000
 ETY  C6   C5  CG   121.75  3.000
 ETY  H6   C6  C1   119.76  3.000
 ETY  H6   C6  C5   120.37  3.000
 ETY  C1   C6  C5   119.88  3.000
 ETY  O1   C1  C6   117.89  3.000
 ETY  O1   C1  C2   122.82  3.000
 ETY  C6   C1  C2   119.29  3.000
 ETY  HO1  O1  C1   110.22  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
 ETY  CONST_01  C1   C2  C3  CG    0.00   0.0  0
 ETY  CONST_02  C1   C6  C5  CG    0.00   0.0  0
 ETY  CONST_03  C6   C5  CG  C3    0.00   0.0  0
 ETY  CONST_04  C6   C1  C2  C3    0.00   0.0  0
 ETY  CONST_05  C5   CG  C3  C2    0.00   0.0  0
 ETY  CONST_06  C5   C6  C1  C2    0.00   0.0  0
 ETY  CONST_07  C2   C3  CG  C7  180.00   0.0  0
 ETY  CONST_08  C6   C5  CG  C7  180.00   0.0  0
 ETY  CONST_09  O1   C1  C2  C3  180.00   0.0  0
 ETY  CONST_10  O1   C1  C6  C5  180.00   0.0  0
 ETY  CONST_11  H2   C2  C3  CG  180.00   0.0  0
 ETY  CONST_12  H6   C6  C5  CG  180.00   0.0  0
 ETY  CONST_13  H5   C5  CG  C3  180.00   0.0  0
 ETY  CONST_14  H3   C3  CG  C5  180.00   0.0  0
 ETY  Var_01    C3   CG  C7  C8  102.18  30.0  2
 ETY  Var_02    H81  C8  C7  CG   60.26  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
 ETY  plan-1  C7  0.020
 ETY  plan-1  CG  0.020
 ETY  plan-1  C3  0.020
 ETY  plan-1  C2  0.020
 ETY  plan-1  C5  0.020
 ETY  plan-1  C6  0.020
 ETY  plan-1  C1  0.020
 ETY  plan-1  O1  0.020
 ETY  plan-1  H3  0.020
 ETY  plan-1  H2  0.020
 ETY  plan-1  H5  0.020
 ETY  plan-1  H6  0.020

