# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:48:15 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(c1ccc(NCC(F)(F)F)cc1)(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
 44B  44B  1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol  ligand  30  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_44B
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
 44B  F35   F  F     0  -0.293   1.8041  -0.0677   4.1932
 44B  C34   C  CT    0   1.026   1.5315  -0.2691   2.9059
 44B  F37   F  F     0  -0.298   1.5308  -1.5908   2.7127
 44B  F36   F  F     0  -0.297   2.5450   0.2417   2.2031
 44B  C33   C  CT    0  -0.198   0.2076   0.4291   2.4889
 44B  O42   O  OH1   0  -0.651   0.2319   1.7054   3.0426
 44B  C38   C  CT    0   1.029  -1.0160  -0.2443   3.1485
 44B  F39   F  F     0  -0.293  -1.1911  -1.4899   2.7075
 44B  F40   F  F     0  -0.298  -0.9179  -0.2996   4.4781
 44B  F41   F  F     0  -0.292  -2.1193   0.4429   2.8615
 44B  C26   C  CR6   0  -0.005   0.0079   0.4397   0.9808
 44B  C27   C  CR16  0  -0.276   0.2997  -0.6407   0.1510
 44B  C28   C  CR16  0  -0.325   0.0812  -0.5902  -1.2143
 44B  C25   C  CR16  0  -0.275  -0.5460   1.5725   0.3829
 44B  C24   C  CR16  0  -0.337  -0.7741   1.6333  -0.9760
 44B  C23   C  CR6   0   0.404  -0.4658   0.5516  -1.8131
 44B  N15   N  NH1   0  -0.711  -0.7196   0.6508  -3.1508
 44B  C16   C  CH2   0  -0.498  -0.5862  -0.4029  -4.1047
 44B  C19   C  CT    0   0.977   0.7614  -0.3821  -4.7983
 44B  F22   F  F     0  -0.309   0.8662  -1.3824  -5.6836
 44B  F21   F  F     0  -0.310   0.9601   0.7617  -5.4671
 44B  F20   F  F     0  -0.305   1.7809  -0.5042  -3.9377
 44B  H42   H  HOH1  0   0.476   0.7887   2.2873   2.5102
 44B  H27   H  HCR6  0   0.260   0.7129  -1.5599   0.5388
 44B  H28   H  HCR6  0   0.265   0.3484  -1.4582  -1.8003
 44B  H25   H  HCR6  0   0.264  -0.8228   2.4362   0.9729
 44B  H24   H  HCR6  0   0.266  -1.2057   2.5320  -1.3996
 44B  H15   H  HNH1  0   0.403  -1.1502   1.5006  -3.4728
 44B  H161  H  HCH2  0   0.314  -1.3590  -0.2985  -4.8677
 44B  H162  H  HCH2  0   0.286  -0.7327  -1.3835  -3.6472

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
 44B  F35  C34   single    1.331  0.020  1.331
 44B  C34  F37   single    1.336  0.020  1.336
 44B  C34  F36   single    1.335  0.020  1.335
 44B  C34  C33   single    1.554  0.020  1.554
 44B  C33  O42   single    1.391  0.020  1.391
 44B  C33  C38   single    1.545  0.020  1.545
 44B  C33  C26   single    1.521  0.020  1.521
 44B  O42  H42   single    0.850  0.020  0.980
 44B  C38  F39   single    1.333  0.020  1.333
 44B  C38  F40   single    1.334  0.020  1.334
 44B  C38  F41   single    1.331  0.020  1.331
 44B  C26  C27   aromatic  1.393  0.020  1.393
 44B  C26  C25   aromatic  1.396  0.020  1.396
 44B  C27  C28   aromatic  1.384  0.020  1.384
 44B  C27  H27   single    0.930  0.020  1.080
 44B  C28  C23   aromatic  1.401  0.020  1.401
 44B  C28  H28   single    0.930  0.020  1.080
 44B  C25  C24   aromatic  1.379  0.020  1.379
 44B  C25  H25   single    0.930  0.020  1.080
 44B  C24  C23   aromatic  1.402  0.020  1.402
 44B  C24  H24   single    0.930  0.020  1.080
 44B  C23  N15   single    1.365  0.020  1.365
 44B  N15  C16   single    1.428  0.020  1.428
 44B  N15  H15   single    0.860  0.020  1.020
 44B  C16  C19   single    1.516  0.020  1.516
 44B  C16  H161  single    0.970  0.020  1.090
 44B  C16  H162  single    0.970  0.020  1.090
 44B  C19  F22   single    1.340  0.020  1.340
 44B  C19  F21   single    1.340  0.020  1.340
 44B  C19  F20   single    1.340  0.020  1.340

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
 44B  C33   C34  F36   109.49  3.000
 44B  C33   C34  F37   113.92  3.000
 44B  F36   C34  F37   107.63  3.000
 44B  C33   C34  F35   111.47  3.000
 44B  F36   C34  F35   107.20  3.000
 44B  F37   C34  F35   106.84  3.000
 44B  C26   C33  C38   108.81  3.000
 44B  C26   C33  O42   112.98  3.000
 44B  C38   C33  O42   104.11  3.000
 44B  C26   C33  C34   112.40  3.000
 44B  C38   C33  C34   111.38  3.000
 44B  O42   C33  C34   106.89  3.000
 44B  H42   O42  C33   110.09  3.000
 44B  F41   C38  F40   107.29  3.000
 44B  F41   C38  F39   107.59  3.000
 44B  F40   C38  F39   107.49  3.000
 44B  F41   C38  C33   109.85  3.000
 44B  F40   C38  C33   112.66  3.000
 44B  F39   C38  C33   111.73  3.000
 44B  C25   C26  C27   117.22  3.000
 44B  C25   C26  C33   118.85  3.000
 44B  C27   C26  C33   123.89  3.000
 44B  H27   C27  C28   116.48  3.000
 44B  H27   C27  C26   121.76  3.000
 44B  C28   C27  C26   121.76  3.000
 44B  H28   C28  C23   121.29  3.000
 44B  H28   C28  C27   117.82  3.000
 44B  C23   C28  C27   120.88  3.000
 44B  H25   C25  C24   117.37  3.000
 44B  H25   C25  C26   121.06  3.000
 44B  C24   C25  C26   121.57  3.000
 44B  H24   C24  C23   119.62  3.000
 44B  H24   C24  C25   119.19  3.000
 44B  C23   C24  C25   121.19  3.000
 44B  N15   C23  C24   119.22  3.000
 44B  N15   C23  C28   123.42  3.000
 44B  C24   C23  C28   117.36  3.000
 44B  H15   N15  C16   116.73  3.000
 44B  H15   N15  C23   117.05  3.000
 44B  C16   N15  C23   125.72  3.000
 44B  H162  C16  H161  106.50  3.000
 44B  H162  C16  C19   108.86  3.000
 44B  H161  C16  C19   107.97  3.000
 44B  H162  C16  N15   111.73  3.000
 44B  H161  C16  N15   109.29  3.000
 44B  C19   C16  N15   112.25  3.000
 44B  F20   C19  F21   106.60  3.000
 44B  F20   C19  F22   107.27  3.000
 44B  F21   C19  F22   107.21  3.000
 44B  F20   C19  C16   112.42  3.000
 44B  F21   C19  C16   111.84  3.000
 44B  F22   C19  C16   111.20  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
 44B  CONST_01  C23  C28  C27  C26    0.00   0.0  0
 44B  CONST_02  C23  C24  C25  C26    0.00   0.0  0
 44B  CONST_03  C24  C25  C26  C27    0.00   0.0  0
 44B  CONST_04  C24  C23  C28  C27    0.00   0.0  0
 44B  CONST_05  C25  C26  C27  C28    0.00   0.0  0
 44B  CONST_06  C25  C24  C23  C28    0.00   0.0  0
 44B  CONST_07  C28  C27  C26  C33  180.00   0.0  0
 44B  CONST_08  C24  C25  C26  C33  180.00   0.0  0
 44B  CONST_09  N15  C23  C28  C27  180.00   0.0  0
 44B  CONST_10  N15  C23  C24  C25  180.00   0.0  0
 44B  CONST_11  H28  C28  C27  C26  180.00   0.0  0
 44B  CONST_12  H24  C24  C25  C26  180.00   0.0  0
 44B  CONST_13  H25  C25  C26  C27  180.00   0.0  0
 44B  CONST_14  H27  C27  C26  C25  180.00   0.0  0
 44B  CONST_15  C16  N15  C23  C28    0.00   0.0  0
 44B  CONST_16  C16  N15  C23  C24  180.00   0.0  0
 44B  CONST_17  H15  N15  C23  C28  180.00   0.0  0
 44B  Var_01    C27  C26  C33  C34   40.97  30.0  2
 44B  Var_02    C26  C33  C34  F35  169.14  30.0  3
 44B  Var_03    C19  C16  N15  C23  -94.81  30.0  3
 44B  Var_04    F22  C19  C16  N15  179.72  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
 44B  plan-1  C33  0.020
 44B  plan-1  C26  0.020
 44B  plan-1  C27  0.020
 44B  plan-1  C28  0.020
 44B  plan-1  C25  0.020
 44B  plan-1  C24  0.020
 44B  plan-1  C23  0.020
 44B  plan-1  N15  0.020
 44B  plan-1  H27  0.020
 44B  plan-1  H28  0.020
 44B  plan-1  H25  0.020
 44B  plan-1  H24  0.020
 44B  plan-2  C23  0.020
 44B  plan-2  N15  0.020
 44B  plan-2  C16  0.020
 44B  plan-2  H15  0.020

