# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 10:56:32 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOc1cc(cc(c1)C(F)(F)F)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
 FLB  FLB  1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene  ligand  32  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FLB
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
 FLB  C1   C  CH3   0  -0.689  -6.5587  -1.0582   1.3144
 FLB  C2   C  CH2   0  -0.142  -6.0407  -0.4551   0.0286
 FLB  C3   C  CH2   0  -0.158  -4.1711   0.5967  -0.9138
 FLB  C6   C  CR16  0  -0.386   0.0869  -1.2156  -0.2584
 FLB  C5   C  CR6   0   0.454  -0.6410  -0.0251  -0.2963
 FLB  C7   C  CR6   0  -0.156   1.4545  -1.1789  -0.0706
 FLB  C4   C  CH2   0  -0.233  -2.7531   1.0178  -0.6356
 FLB  C10  C  CR16  0  -0.423   0.0157   1.1921  -0.1429
 FLB  C8   C  CR16  0  -0.329   2.1246   0.0299   0.0834
 FLB  C9   C  CR6   0  -0.151   1.3923   1.2035   0.0460
 FLB  O1   O  O2    0  -0.486  -4.7074  -0.0343   0.2167
 FLB  O2   O  O2    0  -0.465  -1.9599  -0.1511  -0.4848
 FLB  F6   F  F     0  -0.311   2.6716   2.5778   1.4523
 FLB  C12  C  CT    0   1.059   2.1248   2.4992   0.2318
 FLB  F4   F  F     0  -0.311   3.1274   2.6264  -0.6467
 FLB  F5   F  F     0  -0.298   1.3356   3.5651   0.0850
 FLB  C11  C  CT    0   1.060   2.2589  -2.4431  -0.0365
 FLB  F3   F  F     0  -0.298   1.5084  -3.5369  -0.1779
 FLB  F2   F  F     0  -0.311   3.1763  -2.4645  -1.0125
 FLB  F1   F  F     0  -0.311   2.9261  -2.5673   1.1182
 FLB  H1   H  HCH3  0   0.229  -6.5494  -0.3321   2.1277
 FLB  H2   H  HCH3  0   0.231  -7.5870  -1.3921   1.1763
 FLB  H3   H  HCH3  0   0.229  -5.9660  -1.9223   1.6165
 FLB  H4   H  HCH2  0   0.200  -6.0989  -1.1919  -0.7841
 FLB  H5   H  HCH2  0   0.199  -6.6703   0.3943  -0.2703
 FLB  H6   H  HCH2  0   0.216  -4.7398   1.4998  -1.1761
 FLB  H7   H  HCH2  0   0.213  -4.1969  -0.0612  -1.7942
 FLB  H8   H  HCR6  0   0.288  -0.4437  -2.1502  -0.3842
 FLB  H9   H  HCH2  0   0.243  -2.3942   1.6204  -1.4761
 FLB  H10  H  HCH2  0   0.241  -2.7085   1.6344   0.2688
 FLB  H11  H  HCR6  0   0.304  -0.5358   2.1210  -0.1680
 FLB  H12  H  HCR6  0   0.291   3.1971   0.0519   0.2276

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
 FLB  F1   C11  single    1.339  0.020  1.339
 FLB  F2   C11  single    1.340  0.020  1.340
 FLB  C11  F3   single    1.334  0.020  1.334
 FLB  C11  C7   single    1.499  0.020  1.499
 FLB  C6   C7   aromatic  1.381  0.020  1.381
 FLB  C6   C5   aromatic  1.396  0.020  1.396
 FLB  C7   C8   aromatic  1.391  0.020  1.391
 FLB  O2   C5   single    1.338  0.020  1.338
 FLB  O2   C4   single    1.421  0.020  1.421
 FLB  C5   C10  aromatic  1.392  0.020  1.392
 FLB  C8   C9   aromatic  1.384  0.020  1.384
 FLB  O1   C3   single    1.401  0.020  1.401
 FLB  O1   C2   single    1.411  0.020  1.411
 FLB  C3   C4   single    1.505  0.020  1.505
 FLB  C10  C9   aromatic  1.390  0.020  1.390
 FLB  C9   C12  single    1.500  0.020  1.500
 FLB  C1   C2   single    1.512  0.020  1.512
 FLB  F4   C12  single    1.339  0.020  1.339
 FLB  C12  F5   single    1.334  0.020  1.334
 FLB  C12  F6   single    1.340  0.020  1.340
 FLB  C1   H1   single    0.970  0.020  1.090
 FLB  C1   H2   single    0.970  0.020  1.090
 FLB  C1   H3   single    0.970  0.020  1.090
 FLB  C2   H4   single    0.970  0.020  1.090
 FLB  C2   H5   single    0.970  0.020  1.090
 FLB  C3   H6   single    0.970  0.020  1.090
 FLB  C3   H7   single    0.970  0.020  1.090
 FLB  C6   H8   single    0.930  0.020  1.080
 FLB  C4   H9   single    0.970  0.020  1.090
 FLB  C4   H10  single    0.970  0.020  1.090
 FLB  C10  H11  single    0.930  0.020  1.080
 FLB  C8   H12  single    0.930  0.020  1.080

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
 FLB  H3   C1   H2   107.77  3.000
 FLB  H3   C1   H1   108.44  3.000
 FLB  H2   C1   H1   107.85  3.000
 FLB  H3   C1   C2   111.44  3.000
 FLB  H2   C1   C2   109.74  3.000
 FLB  H1   C1   C2   111.46  3.000
 FLB  H5   C2   H4   106.67  3.000
 FLB  H5   C2   O1   110.32  3.000
 FLB  H4   C2   O1   110.42  3.000
 FLB  H5   C2   C1   110.09  3.000
 FLB  H4   C2   C1   110.08  3.000
 FLB  O1   C2   C1   109.23  3.000
 FLB  H7   C3   H6   106.77  3.000
 FLB  H7   C3   O1   111.57  3.000
 FLB  H6   C3   O1   111.38  3.000
 FLB  H7   C3   C4   109.73  3.000
 FLB  H6   C3   C4   107.56  3.000
 FLB  O1   C3   C4   109.72  3.000
 FLB  H8   C6   C7   121.63  3.000
 FLB  H8   C6   C5   118.54  3.000
 FLB  C7   C6   C5   119.83  3.000
 FLB  O2   C5   C10  124.26  3.000
 FLB  C10  C5   C6   119.80  3.000
 FLB  O2   C5   C6   115.94  3.000
 FLB  C11  C7   C8   118.17  3.000
 FLB  C8   C7   C6   121.02  3.000
 FLB  C11  C7   C6   120.80  3.000
 FLB  H10  C4   H9   108.10  3.000
 FLB  H10  C4   O2   110.66  3.000
 FLB  H9   C4   O2   110.57  3.000
 FLB  H10  C4   C3   110.39  3.000
 FLB  H9   C4   C3   108.72  3.000
 FLB  O2   C4   C3   108.39  3.000
 FLB  H11  C10  C9   120.12  3.000
 FLB  H11  C10  C5   120.56  3.000
 FLB  C9   C10  C5   119.32  3.000
 FLB  H12  C8   C9   120.71  3.000
 FLB  H12  C8   C7   120.65  3.000
 FLB  C9   C8   C7   118.63  3.000
 FLB  C12  C9   C8   118.09  3.000
 FLB  C12  C9   C10  120.51  3.000
 FLB  C8   C9   C10  121.40  3.000
 FLB  C3   O1   C2   112.85  3.000
 FLB  C4   O2   C5   119.19  3.000
 FLB  F5   C12  F4   107.14  3.000
 FLB  F5   C12  F6   107.14  3.000
 FLB  F4   C12  F6   106.65  3.000
 FLB  F6   C12  C9   111.28  3.000
 FLB  F5   C12  C9   112.80  3.000
 FLB  F4   C12  C9   111.50  3.000
 FLB  F1   C11  F2   106.59  3.000
 FLB  F2   C11  F3   107.15  3.000
 FLB  F1   C11  F3   107.20  3.000
 FLB  F3   C11  C7   112.78  3.000
 FLB  F2   C11  C7   111.37  3.000
 FLB  F1   C11  C7   111.42  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
 FLB  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 FLB  CONST_02  C9   C10  C5   C6      0.00   0.0  0
 FLB  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 FLB  CONST_04  C8   C9   C10  C5      0.00   0.0  0
 FLB  CONST_05  C10  C5   C6   C7      0.00   0.0  0
 FLB  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 FLB  CONST_07  C11  C7   C6   C5    180.00   0.0  0
 FLB  CONST_08  C12  C9   C10  C5    180.00   0.0  0
 FLB  CONST_09  O2   C5   C6   C7    180.00   0.0  0
 FLB  CONST_10  C12  C9   C8   C7    180.00   0.0  0
 FLB  CONST_11  C11  C7   C8   C9    180.00   0.0  0
 FLB  CONST_12  O2   C5   C10  C9    180.00   0.0  0
 FLB  CONST_13  H12  C8   C7   C6    180.00   0.0  0
 FLB  CONST_14  H11  C10  C5   C6    180.00   0.0  0
 FLB  CONST_15  H8   C6   C5   C10   180.00   0.0  0
 FLB  Var_01    F1   C11  C7   C6   -121.78  30.0  3
 FLB  Var_02    C10  C5   O2   C4      4.65  30.0  2
 FLB  Var_03    F4   C12  C9   C10  -125.66  30.0  2
 FLB  Var_04    H9   C4   O2   C5     57.58  30.0  3
 FLB  Var_05    C4   C3   O1   C2    179.87  30.0  3
 FLB  Var_06    O2   C4   C3   O1     67.01  30.0  3
 FLB  Var_07    H4   C2   O1   C3     61.66  30.0  3
 FLB  Var_08    H1   C1   C2   O1     60.95  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
 FLB  plan-1  C6   0.020
 FLB  plan-1  C5   0.020
 FLB  plan-1  C7   0.020
 FLB  plan-1  C10  0.020
 FLB  plan-1  C8   0.020
 FLB  plan-1  C9   0.020
 FLB  plan-1  O2   0.020
 FLB  plan-1  C12  0.020
 FLB  plan-1  C11  0.020
 FLB  plan-1  H8   0.020
 FLB  plan-1  H11  0.020
 FLB  plan-1  H12  0.020

