# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 19:44:47 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(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
 4KS  4KS  '4-methoxyphenol          '  ligand  17  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4KS
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
 4KS  C4   C  CR6   0   0.330  -1.8297   0.1898  -0.1158
 4KS  C5   C  CR16  0  -0.325  -0.9587   1.2696  -0.0637
 4KS  C6   C  CR16  0  -0.368   0.4162   1.0719  -0.0127
 4KS  O1   O  OH1   0  -0.642  -3.1590   0.4409  -0.1655
 4KS  C3   C  CR16  0  -0.366  -1.3027  -1.1002  -0.1142
 4KS  C2   C  CR16  0  -0.328   0.0663  -1.2994  -0.0641
 4KS  C1   C  CR6   0   0.357   0.9427  -0.2164  -0.0136
 4KS  O    O  O2    0  -0.477   2.2633  -0.5073   0.0315
 4KS  C    C  CH3   0  -0.434   3.1825   0.5632   0.0609
 4KS  H15  H  HCR6  0   0.264  -1.3528   2.2785  -0.0618
 4KS  H16  H  HCR6  0   0.278   1.0569   1.9423   0.0253
 4KS  H1   H  HOH1  0   0.471  -3.6530  -0.3838  -0.2249
 4KS  H14  H  HCR6  0   0.271  -1.9610  -1.9608  -0.1536
 4KS  H13  H  HCR6  0   0.264   0.4614  -2.3080  -0.0650
 4KS  H11  H  HCH3  0   0.224   3.0583   1.1900   0.9485
 4KS  H10  H  HCH3  0   0.257   4.1752   0.1199   0.0852
 4KS  H12  H  HCH3  0   0.224   3.1047   1.1970  -0.8272

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
 4KS  C   O    single    1.411  0.020  1.411
 4KS  O   C1   single    1.353  0.020  1.353
 4KS  C1  C2   aromatic  1.394  0.020  1.394
 4KS  C1  C6   aromatic  1.392  0.020  1.392
 4KS  C2  C3   aromatic  1.384  0.020  1.384
 4KS  C6  C5   aromatic  1.390  0.020  1.390
 4KS  C3  C4   aromatic  1.393  0.020  1.393
 4KS  C5  C4   aromatic  1.388  0.020  1.388
 4KS  C4  O1   single    1.354  0.020  1.354
 4KS  C5  H15  single    0.930  0.020  1.080
 4KS  C6  H16  single    0.930  0.020  1.080
 4KS  O1  H1   single    0.850  0.020  0.980
 4KS  C3  H14  single    0.930  0.020  1.080
 4KS  C2  H13  single    0.930  0.020  1.080
 4KS  C   H11  single    0.970  0.020  1.090
 4KS  C   H10  single    0.970  0.020  1.090
 4KS  C   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
 4KS  C3   C4  O1   122.90  3.000
 4KS  O1   C4  C5   118.24  3.000
 4KS  C3   C4  C5   118.86  3.000
 4KS  H15  C5  C6   119.49  3.000
 4KS  H15  C5  C4   119.76  3.000
 4KS  C6   C5  C4   120.75  3.000
 4KS  H16  C6  C1   121.40  3.000
 4KS  H16  C6  C5   118.22  3.000
 4KS  C1   C6  C5   120.39  3.000
 4KS  H1   O1  C4   110.30  3.000
 4KS  H14  C3  C2   119.18  3.000
 4KS  H14  C3  C4   120.34  3.000
 4KS  C2   C3  C4   120.48  3.000
 4KS  H13  C2  C1   119.61  3.000
 4KS  H13  C2  C3   119.64  3.000
 4KS  C1   C2  C3   120.75  3.000
 4KS  O    C1  C2   116.60  3.000
 4KS  C2   C1  C6   118.77  3.000
 4KS  O    C1  C6   124.63  3.000
 4KS  C    O   C1   118.25  3.000
 4KS  H12  C   H10  108.62  3.000
 4KS  H12  C   H11  108.58  3.000
 4KS  H10  C   H11  108.61  3.000
 4KS  H12  C   O    112.10  3.000
 4KS  H10  C   O    106.61  3.000
 4KS  H11  C   O    112.19  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
 4KS  CONST_01  C1   C2  C3  C4    0.00   0.0  0
 4KS  CONST_02  C1   C6  C5  C4    0.00   0.0  0
 4KS  CONST_03  C2   C1  C6  C5    0.00   0.0  0
 4KS  CONST_04  C2   C3  C4  C5    0.00   0.0  0
 4KS  CONST_05  C3   C2  C1  C6    0.00   0.0  0
 4KS  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 4KS  CONST_07  O    C1  C6  C5  180.00   0.0  0
 4KS  CONST_08  O1   C4  C5  C6  180.00   0.0  0
 4KS  CONST_09  C2   C3  C4  O1  180.00   0.0  0
 4KS  CONST_10  O    C1  C2  C3  180.00   0.0  0
 4KS  CONST_11  H13  C2  C3  C4  180.00   0.0  0
 4KS  CONST_12  H16  C6  C5  C4  180.00   0.0  0
 4KS  CONST_13  H14  C3  C4  C5  180.00   0.0  0
 4KS  CONST_14  H15  C5  C4  C3  180.00   0.0  0
 4KS  Var_01    H11  C   O   C1   61.77  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
 4KS  plan-1  C4   0.020
 4KS  plan-1  C5   0.020
 4KS  plan-1  C6   0.020
 4KS  plan-1  O1   0.020
 4KS  plan-1  C3   0.020
 4KS  plan-1  C2   0.020
 4KS  plan-1  C1   0.020
 4KS  plan-1  O    0.020
 4KS  plan-1  H15  0.020
 4KS  plan-1  H16  0.020
 4KS  plan-1  H14  0.020
 4KS  plan-1  H13  0.020

