# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 01:47:48 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F
#
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
 6H1  6H1  6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol  ligand  32  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6H1
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
 6H1  C2   C  CR6   0   0.074  -0.6943  -0.8363   0.9788
 6H1  C3   C  CR16  0  -0.258  -0.9345   0.4997   0.6606
 6H1  C4   C  CR16  0  -0.255  -2.1827   0.9130   0.2304
 6H1  C1   C  CH2   0  -0.601   0.6608  -1.2850   1.4759
 6H1  C5   C  CR6   0  -0.210  -3.2177  -0.0101   0.1038
 6H1  C6   C  CR16  0  -0.263  -2.9906  -1.3443   0.4073
 6H1  C8   C  CR6   0  -0.004   1.8205  -0.7151   0.7008
 6H1  C7   C  CR16  0  -0.301  -1.7362  -1.7480   0.8437
 6H1  C9   C  CR6   0   0.311   2.0104  -1.0444  -0.6428
 6H1  C10  C  CR16  0  -0.425   3.1018  -0.5515  -1.3730
 6H1  C11  C  CR56  0   0.303   3.9727   0.2748  -0.7102
 6H1  C12  C  CR56  0   0.287   3.7912   0.6232   0.6160
 6H1  C13  C  CR16  0  -0.399   2.7299   0.1450   1.3377
 6H1  O14  O  O     0  -0.492   4.7781   1.4833   0.9940
 6H1  O15  O  O     0  -0.486   5.0768   0.8927  -1.1925
 6H1  C16  C  CH2   0   0.066   5.7282   1.4572  -0.0591
 6H1  O17  O  OH1   0  -0.630   1.1773  -1.8694  -1.3201
 6H1  C18  C  CT    0   1.050  -4.5480   0.4428  -0.4069
 6H1  F19  F  F     0  -0.305  -5.5330  -0.4042  -0.0909
 6H1  F20  F  F     0  -0.310  -4.8909   1.6431   0.0788
 6H1  F21  F  F     0  -0.315  -4.5525   0.5594  -1.7447
 6H1  H1   H  HCR6  0   0.264  -0.1386   1.2286   0.7481
 6H1  H2   H  HCR6  0   0.276  -2.3390   1.9582  -0.0023
 6H1  H3   H  HCH2  0   0.295   0.7608  -0.9891   2.5231
 6H1  H4   H  HCH2  0   0.278   0.6984  -2.3789   1.4773
 6H1  H5   H  HCR6  0   0.274  -3.7745  -2.0829   0.3113
 6H1  H6   H  HCR6  0   0.272  -1.5713  -2.7917   1.0830
 6H1  H7   H  HCR6  0   0.280   3.2383  -0.8171  -2.4132
 6H1  H8   H  HCR6  0   0.273   2.5836   0.4162   2.3754
 6H1  H9   H  HCH2  0   0.246   6.0547   2.4704  -0.2900
 6H1  H10  H  HOH1  0   0.475   0.3540  -2.0127  -0.8414
 6H1  H11  H  HCH2  0   0.230   6.5838   0.8319   0.2214

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
 6H1  F20  C18  single    1.339  0.020  1.339
 6H1  C4   C3   aromatic  1.383  0.020  1.383
 6H1  C4   C5   aromatic  1.393  0.020  1.393
 6H1  C18  C5   single    1.495  0.020  1.495
 6H1  C18  F21  single    1.343  0.020  1.343
 6H1  C18  F19  single    1.337  0.020  1.337
 6H1  C3   C2   aromatic  1.394  0.020  1.394
 6H1  C5   C6   aromatic  1.387  0.020  1.387
 6H1  C2   C7   aromatic  1.391  0.020  1.391
 6H1  C2   C1   single    1.512  0.020  1.512
 6H1  C6   C7   aromatic  1.388  0.020  1.388
 6H1  C1   C8   single    1.507  0.020  1.507
 6H1  O17  C9   single    1.354  0.020  1.354
 6H1  C8   C9   aromatic  1.396  0.020  1.396
 6H1  C8   C13  aromatic  1.404  0.020  1.404
 6H1  C9   C10  aromatic  1.403  0.020  1.403
 6H1  C13  C12  aromatic  1.370  0.020  1.370
 6H1  C10  C11  aromatic  1.371  0.020  1.371
 6H1  C12  C11  aromatic  1.383  0.020  1.383
 6H1  C12  O14  single    1.363  0.020  1.363
 6H1  C11  O15  single    1.354  0.020  1.354
 6H1  O14  C16  single    1.419  0.020  1.419
 6H1  O15  C16  single    1.424  0.020  1.424
 6H1  C3   H1   single    0.930  0.020  1.080
 6H1  C4   H2   single    0.930  0.020  1.080
 6H1  C1   H3   single    0.970  0.020  1.090
 6H1  C1   H4   single    0.970  0.020  1.090
 6H1  C6   H5   single    0.930  0.020  1.080
 6H1  C7   H6   single    0.930  0.020  1.080
 6H1  C10  H7   single    0.930  0.020  1.080
 6H1  C13  H8   single    0.930  0.020  1.080
 6H1  C16  H9   single    0.970  0.020  1.090
 6H1  O17  H10  single    0.850  0.020  0.980
 6H1  C16  H11  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
 6H1  C7   C2   C1   120.59  3.000
 6H1  C1   C2   C3   120.93  3.000
 6H1  C7   C2   C3   118.48  3.000
 6H1  H1   C3   C4   119.17  3.000
 6H1  H1   C3   C2   119.99  3.000
 6H1  C4   C3   C2   120.84  3.000
 6H1  H2   C4   C5   120.88  3.000
 6H1  H2   C4   C3   119.06  3.000
 6H1  C5   C4   C3   120.06  3.000
 6H1  H4   C1   H3   105.44  3.000
 6H1  H4   C1   C8   110.62  3.000
 6H1  H3   C1   C8   108.67  3.000
 6H1  H4   C1   C2   109.13  3.000
 6H1  H3   C1   C2   108.47  3.000
 6H1  C8   C1   C2   114.11  3.000
 6H1  C18  C5   C6   120.78  3.000
 6H1  C6   C5   C4   119.74  3.000
 6H1  C18  C5   C4   119.44  3.000
 6H1  H5   C6   C7   118.97  3.000
 6H1  H5   C6   C5   121.26  3.000
 6H1  C7   C6   C5   119.77  3.000
 6H1  C13  C8   C9   119.52  3.000
 6H1  C13  C8   C1   119.78  3.000
 6H1  C9   C8   C1   120.70  3.000
 6H1  H6   C7   C6   119.15  3.000
 6H1  H6   C7   C2   119.73  3.000
 6H1  C6   C7   C2   121.12  3.000
 6H1  O17  C9   C10  115.63  3.000
 6H1  C10  C9   C8   121.59  3.000
 6H1  O17  C9   C8   122.77  3.000
 6H1  H7   C10  C11  122.16  3.000
 6H1  H7   C10  C9   120.82  3.000
 6H1  C11  C10  C9   117.02  3.000
 6H1  O15  C11  C12  109.48  3.000
 6H1  O15  C11  C10  128.36  3.000
 6H1  C12  C11  C10  122.14  3.000
 6H1  O14  C12  C13  129.45  3.000
 6H1  O14  C12  C11  109.27  3.000
 6H1  C13  C12  C11  121.26  3.000
 6H1  H8   C13  C12  121.49  3.000
 6H1  H8   C13  C8   120.04  3.000
 6H1  C12  C13  C8   118.47  3.000
 6H1  C16  O14  C12  105.51  3.000
 6H1  C16  O15  C11  105.69  3.000
 6H1  H11  C16  H9   110.54  3.000
 6H1  H11  C16  O15  109.55  3.000
 6H1  H9   C16  O15  109.70  3.000
 6H1  H11  C16  O14  110.07  3.000
 6H1  H9   C16  O14  109.94  3.000
 6H1  O15  C16  O14  106.97  3.000
 6H1  H10  O17  C9   111.59  3.000
 6H1  F21  C18  F20  106.42  3.000
 6H1  F21  C18  F19  106.73  3.000
 6H1  F20  C18  F19  107.06  3.000
 6H1  F19  C18  C5   112.51  3.000
 6H1  F21  C18  C5   111.69  3.000
 6H1  F20  C18  C5   112.05  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
 6H1  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 6H1  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 6H1  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 6H1  CONST_04  C6   C7   C2   C3     0.00   0.0  0
 6H1  CONST_05  C7   C2   C3   C4     0.00   0.0  0
 6H1  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 6H1  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 6H1  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 6H1  CONST_09  C12  C13  C8   C9     0.00   0.0  0
 6H1  CONST_10  C12  C11  C10  C9     0.00   0.0  0
 6H1  CONST_11  C13  C8   C9   C10    0.00   0.0  0
 6H1  CONST_12  C13  C12  C11  C10    0.00   0.0  0
 6H1  CONST_13  C18  C5   C4   C3   180.00   0.0  0
 6H1  CONST_14  C1   C2   C3   C4   180.00   0.0  0
 6H1  CONST_15  C6   C7   C2   C1   180.00   0.0  0
 6H1  CONST_16  C10  C9   C8   C1   180.00   0.0  0
 6H1  CONST_17  C12  C13  C8   C1   180.00   0.0  0
 6H1  CONST_18  C18  C5   C6   C7   180.00   0.0  0
 6H1  CONST_19  O17  C9   C10  C11  180.00   0.0  0
 6H1  CONST_20  O17  C9   C8   C13  180.00   0.0  0
 6H1  CONST_21  H2   C4   C3   C2   180.00   0.0  0
 6H1  CONST_22  H5   C6   C7   C2   180.00   0.0  0
 6H1  CONST_23  H6   C7   C2   C3   180.00   0.0  0
 6H1  CONST_24  H1   C3   C4   C5   180.00   0.0  0
 6H1  CONST_25  H7   C10  C9   C8   180.00   0.0  0
 6H1  CONST_26  H8   C13  C8   C9   180.00   0.0  0
 6H1  Var_01    O14  C16  O15  C11  -16.90  30.0  1
 6H1  Var_02    O15  C16  O14  C12   17.19  30.0  1
 6H1  Var_03    C9   C8   C1   C2   -64.89  30.0  2
 6H1  Var_04    C8   C1   C2   C3   -44.64  30.0  2
 6H1  Var_05    F20  C18  C5   C4   -39.68  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
 6H1  plan-1  C2   0.020
 6H1  plan-1  C3   0.020
 6H1  plan-1  C4   0.020
 6H1  plan-1  C1   0.020
 6H1  plan-1  C5   0.020
 6H1  plan-1  C6   0.020
 6H1  plan-1  C7   0.020
 6H1  plan-1  C18  0.020
 6H1  plan-1  H1   0.020
 6H1  plan-1  H2   0.020
 6H1  plan-1  H5   0.020
 6H1  plan-1  H6   0.020
 6H1  plan-2  C1   0.020
 6H1  plan-2  C8   0.020
 6H1  plan-2  C9   0.020
 6H1  plan-2  C10  0.020
 6H1  plan-2  C11  0.020
 6H1  plan-2  C12  0.020
 6H1  plan-2  C13  0.020
 6H1  plan-2  O14  0.020
 6H1  plan-2  O15  0.020
 6H1  plan-2  O17  0.020
 6H1  plan-2  H7   0.020
 6H1  plan-2  H8   0.020

