# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:14:36 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(\C=C\C)ccc1O
#
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
 EUG  EUG  2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol  ligand  24  12  .  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_EUG
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
 EUG  C1   C  CR6   0   0.152   0.9904   0.0978   0.0287
 EUG  C2   C  CR16  0  -0.455  -0.1132  -0.7645  -0.0072
 EUG  C3   C  CR6   0   0.316  -1.4095  -0.2781   0.0230
 EUG  C4   C  CR6   0   0.262  -1.6351   1.1052   0.0917
 EUG  C5   C  CR16  0  -0.320  -0.5468   1.9623   0.1269
 EUG  C6   C  CR16  0  -0.350   0.7488   1.4678   0.0963
 EUG  C7   C  C1    0  -0.282   2.3329  -0.4901  -0.0048
 EUG  C8   C  C1    0  -0.237   3.4997   0.1581  -0.0040
 EUG  C9   C  CH3   0  -0.432  -2.3980  -2.4392  -0.0790
 EUG  O3   O  O2    0  -0.490  -2.5297  -1.0336  -0.0072
 EUG  O4   O  OH1   0  -0.631  -2.8822   1.6169   0.1256
 EUG  C10  C  CH3   0  -0.706   4.8315  -0.5135  -0.0385
 EUG  H2   H  HCR6  0   0.279   0.0628  -1.8319  -0.0603
 EUG  H5   H  HCR6  0   0.265  -0.7197   3.0303   0.1801
 EUG  H6   H  HCR6  0   0.245   1.5692   2.1723   0.1272
 EUG  H7   H  H     0   0.236   2.3569  -1.5773  -0.0331
 EUG  H81  H  H     0   0.239   3.5194   1.2442   0.0215
 EUG  H91  H  HCH3  0   0.263  -3.4062  -2.8451  -0.0896
 EUG  H92  H  HCH3  0   0.231  -1.8807  -2.7513  -0.9899
 EUG  H93  H  HCH3  0   0.231  -1.8636  -2.8400   0.7861
 EUG  HO4  H  HOH1  0   0.472  -3.5334   0.9058   0.0959
 EUG  H10  H  HCH3  0   0.239   5.4323  -0.2416   0.8326
 EUG  H11  H  HCH3  0   0.237   4.7378  -1.5991  -0.0605
 EUG  H12  H  HCH3  0   0.239   5.4050  -0.2041  -0.9154

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
 EUG  C1   C2   aromatic  1.401  0.020  1.401
 EUG  C1   C6   aromatic  1.393  0.020  1.393
 EUG  C1   C7   single    1.466  0.020  1.466
 EUG  C2   C3   aromatic  1.385  0.020  1.385
 EUG  C3   C4   aromatic  1.403  0.020  1.403
 EUG  C3   O3   single    1.352  0.020  1.352
 EUG  C4   C5   aromatic  1.386  0.020  1.386
 EUG  C4   O4   single    1.348  0.020  1.348
 EUG  C5   C6   aromatic  1.387  0.020  1.387
 EUG  C7   C8   double    1.335  0.020  1.335
 EUG  C9   O3   single    1.414  0.020  1.414
 EUG  C8   C10  single    1.492  0.020  1.492
 EUG  C2   H2   single    0.930  0.020  1.080
 EUG  C5   H5   single    0.930  0.020  1.080
 EUG  C6   H6   single    0.930  0.020  1.080
 EUG  C7   H7   single    0.930  0.020  1.080
 EUG  C8   H81  single    0.930  0.020  1.080
 EUG  C9   H91  single    0.970  0.020  1.090
 EUG  C9   H92  single    0.970  0.020  1.090
 EUG  C9   H93  single    0.970  0.020  1.090
 EUG  O4   HO4  single    0.850  0.020  0.980
 EUG  C10  H10  single    0.970  0.020  1.090
 EUG  C10  H11  single    0.970  0.020  1.090
 EUG  C10  H12  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
 EUG  C7   C1   C6   123.67  3.000
 EUG  C7   C1   C2   118.29  3.000
 EUG  C6   C1   C2   118.04  3.000
 EUG  H2   C2   C3   119.96  3.000
 EUG  H2   C2   C1   118.68  3.000
 EUG  C3   C2   C1   121.37  3.000
 EUG  O3   C3   C4   114.77  3.000
 EUG  O3   C3   C2   125.38  3.000
 EUG  C4   C3   C2   119.85  3.000
 EUG  O4   C4   C5   119.40  3.000
 EUG  O4   C4   C3   121.60  3.000
 EUG  C5   C4   C3   119.00  3.000
 EUG  H5   C5   C6   120.11  3.000
 EUG  H5   C5   C4   119.06  3.000
 EUG  C6   C5   C4   120.83  3.000
 EUG  H6   C6   C5   118.40  3.000
 EUG  H6   C6   C1   120.69  3.000
 EUG  C5   C6   C1   120.91  3.000
 EUG  H7   C7   C8   117.79  3.000
 EUG  H7   C7   C1   114.93  3.000
 EUG  C8   C7   C1   127.28  3.000
 EUG  H81  C8   C10  115.74  3.000
 EUG  H81  C8   C7   120.09  3.000
 EUG  C10  C8   C7   124.17  3.000
 EUG  H93  C9   H92  108.87  3.000
 EUG  H93  C9   H91  108.93  3.000
 EUG  H92  C9   H91  108.92  3.000
 EUG  H93  C9   O3   111.72  3.000
 EUG  H92  C9   O3   111.74  3.000
 EUG  H91  C9   O3   106.58  3.000
 EUG  C9   O3   C3   118.67  3.000
 EUG  HO4  O4   C4   110.10  3.000
 EUG  H12  C10  H11  108.13  3.000
 EUG  H12  C10  H10  106.31  3.000
 EUG  H11  C10  H10  108.13  3.000
 EUG  H12  C10  C8   111.08  3.000
 EUG  H11  C10  C8   111.84  3.000
 EUG  H10  C10  C8   111.12  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
 EUG  CONST_01  C4   C3   C2  C1     0.00   0.0  0
 EUG  CONST_02  C4   C5   C6  C1     0.00   0.0  0
 EUG  CONST_03  C5   C6   C1  C2     0.00   0.0  0
 EUG  CONST_04  C5   C4   C3  C2     0.00   0.0  0
 EUG  CONST_05  C6   C1   C2  C3     0.00   0.0  0
 EUG  CONST_06  C6   C5   C4  C3     0.00   0.0  0
 EUG  CONST_07  O3   C3   C2  C1   180.00   0.0  0
 EUG  CONST_08  O4   C4   C3  C2   180.00   0.0  0
 EUG  CONST_09  C7   C1   C2  C3   180.00   0.0  0
 EUG  CONST_10  O3   C3   C4  C5   180.00   0.0  0
 EUG  CONST_11  C7   C1   C6  C5   180.00   0.0  0
 EUG  CONST_12  O4   C4   C5  C6   180.00   0.0  0
 EUG  CONST_13  H5   C5   C6  C1   180.00   0.0  0
 EUG  CONST_14  H6   C6   C1  C2   180.00   0.0  0
 EUG  CONST_15  H2   C2   C3  C4   180.00   0.0  0
 EUG  Var_01    C8   C7   C1  C2   178.66  30.0  2
 EUG  Var_02    C10  C8   C7  C1   179.96   0.0  2
 EUG  Var_03    H91  C9   O3  C3   179.85  30.0  3
 EUG  Var_04    H10  C10  C8  C7  -121.18  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
 EUG  plan-1  C1   0.020
 EUG  plan-1  C2   0.020
 EUG  plan-1  C3   0.020
 EUG  plan-1  C4   0.020
 EUG  plan-1  C5   0.020
 EUG  plan-1  C6   0.020
 EUG  plan-1  C7   0.020
 EUG  plan-1  O3   0.020
 EUG  plan-1  O4   0.020
 EUG  plan-1  H2   0.020
 EUG  plan-1  H5   0.020
 EUG  plan-1  H6   0.020
 EUG  plan-2  C1   0.020
 EUG  plan-2  C7   0.020
 EUG  plan-2  C8   0.020
 EUG  plan-2  C10  0.020
 EUG  plan-2  H7   0.020
 EUG  plan-2  H81  0.020

