# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 22:51:37 2022
#   Inital geometry file: a 100 line input string
#   Ligand name: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
#
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
 FTN  FTN  N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide  ligand  39  23  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FTN
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
 FTN  N     N  NH1   0  -0.731  -0.2739  -1.1737   0.1624
 FTN  F1    F  F     0  -0.302  -4.0763   1.3773   2.4355
 FTN  O1    O  O     0  -0.444  -0.7111   0.9677  -0.5007
 FTN  C2    C  CR6   0  -0.219  -3.5054   0.1272   0.5246
 FTN  F2    F  F     0  -0.310  -2.9369   2.3816   0.9209
 FTN  O2    O  O2    0  -0.486   4.0245   0.8853  -0.0320
 FTN  C3    C  CR6   0  -0.033  -2.5342  -0.5303  -0.2363
 FTN  F3    F  F     0  -0.313  -2.0024   0.8932   2.1697
 FTN  C4    C  CR16  0  -0.259  -2.9235  -1.5275  -1.1219
 FTN  C5    C  CR16  0  -0.232  -4.2621  -1.8626  -1.2684
 FTN  C6    C  CR16  0  -0.238  -5.2214  -1.2064  -0.5167
 FTN  C7    C  CR16  0  -0.281  -4.8423  -0.2193   0.3825
 FTN  C8    C  C     0   0.469  -1.0812  -0.1495  -0.1968
 FTN  C9    C  CR6   0   0.393   1.1225  -1.2183   0.2518
 FTN  C10   C  CR16  0  -0.440   1.9460  -0.1201   0.0423
 FTN  C11   C  CR6   0   0.427   3.3329  -0.2517   0.1635
 FTN  C12   C  CR16  0  -0.397   3.8970  -1.4836   0.4826
 FTN  C13   C  CR16  0  -0.231   3.0556  -2.5706   0.6903
 FTN  C14   C  CR16  0  -0.371   1.6846  -2.4561   0.5820
 FTN  C15   C  CH1   0  -0.003   5.4555   0.8877  -0.0181
 FTN  C16   C  CH3   0  -0.678   6.0083   0.3469  -1.3263
 FTN  C17   C  CH3   0  -0.663   5.8724   2.3246   0.2260
 FTN  HN    H  HNH1  0   0.426  -0.7386  -2.0344   0.4119
 FTN  H4    H  HCR6  0   0.282  -2.1785  -2.0369  -1.7201
 FTN  H5    H  HCR6  0   0.276  -4.5488  -2.6361  -1.9680
 FTN  H6    H  HCR6  0   0.276  -6.2670  -1.4624  -0.6193
 FTN  H7    H  HCR6  0   0.280  -5.6039   0.2682   0.9747
 FTN  H10   H  HCR6  0   0.285   1.5396   0.8460  -0.2102
 FTN  H12   H  HCR6  0   0.276   4.9649  -1.6206   0.5742
 FTN  H13   H  HCR6  0   0.263   3.4884  -3.5298   0.9425
 FTN  H14   H  HCR6  0   0.268   1.0500  -3.3177   0.7485
 FTN  H15   H  HCH1  0   0.229   5.8142   0.2774   0.8182
 FTN  H16   H  HCH3  0   0.238   7.0982   0.3606  -1.3018
 FTN  H16A  H  HCH3  0   0.241   5.6984  -0.6813  -1.5141
 FTN  H16B  H  HCH3  0   0.232   5.6815   0.9622  -2.1664
 FTN  H17   H  HCH3  0   0.240   5.4743   2.6980   1.1696
 FTN  H17A  H  HCH3  0   0.234   6.9591   2.3908   0.2715
 FTN  H17B  H  HCH3  0   0.229   5.5298   2.9777  -0.5786
 FTN  C1    C  CT    0   1.067  -3.1283   1.1959   1.5098

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
 FTN  N    C8    single    1.353  0.020  1.353
 FTN  N    C9    single    1.400  0.020  1.400
 FTN  C1   F1    single    1.337  0.020  1.337
 FTN  C1   C2    single    1.502  0.020  1.502
 FTN  C1   F2    single    1.338  0.020  1.338
 FTN  C1   F3    single    1.340  0.020  1.340
 FTN  O1   C8    double    1.216  0.020  1.216
 FTN  C2   C3    aromatic  1.398  0.020  1.398
 FTN  C2   C7    aromatic  1.388  0.020  1.388
 FTN  O2   C11   single    1.345  0.020  1.345
 FTN  O2   C15   single    1.431  0.020  1.431
 FTN  C3   C4    aromatic  1.389  0.020  1.389
 FTN  C3   C8    single    1.502  0.020  1.502
 FTN  C4   C5    aromatic  1.388  0.020  1.388
 FTN  C5   C6    aromatic  1.384  0.020  1.384
 FTN  C6   C7    aromatic  1.388  0.020  1.388
 FTN  C9   C10   aromatic  1.389  0.020  1.389
 FTN  C9   C14   aromatic  1.399  0.020  1.399
 FTN  C10  C11   aromatic  1.398  0.020  1.398
 FTN  C11  C12   aromatic  1.392  0.020  1.392
 FTN  C12  C13   aromatic  1.390  0.020  1.390
 FTN  C13  C14   aromatic  1.380  0.020  1.380
 FTN  C15  C16   single    1.520  0.020  1.520
 FTN  C15  C17   single    1.516  0.020  1.516
 FTN  N    HN    single    0.860  0.020  1.020
 FTN  C4   H4    single    0.930  0.020  1.080
 FTN  C5   H5    single    0.930  0.020  1.080
 FTN  C6   H6    single    0.930  0.020  1.080
 FTN  C7   H7    single    0.930  0.020  1.080
 FTN  C10  H10   single    0.930  0.020  1.080
 FTN  C12  H12   single    0.930  0.020  1.080
 FTN  C13  H13   single    0.930  0.020  1.080
 FTN  C14  H14   single    0.930  0.020  1.080
 FTN  C15  H15   single    0.970  0.020  1.090
 FTN  C16  H16   single    0.970  0.020  1.090
 FTN  C16  H16A  single    0.970  0.020  1.090
 FTN  C16  H16B  single    0.970  0.020  1.090
 FTN  C17  H17   single    0.970  0.020  1.090
 FTN  C17  H17A  single    0.970  0.020  1.090
 FTN  C17  H17B  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
 FTN  HN    N    C9    114.60  3.000
 FTN  HN    N    C8    115.88  3.000
 FTN  C9    N    C8    129.52  3.000
 FTN  C7    C2   C3    119.73  3.000
 FTN  C7    C2   C1    119.12  3.000
 FTN  C3    C2   C1    121.15  3.000
 FTN  C15   O2   C11   120.94  3.000
 FTN  C8    C3   C4    118.01  3.000
 FTN  C8    C3   C2    122.57  3.000
 FTN  C4    C3   C2    119.33  3.000
 FTN  H4    C4   C5    119.47  3.000
 FTN  H4    C4   C3    119.80  3.000
 FTN  C5    C4   C3    120.72  3.000
 FTN  H5    C5   C6    120.44  3.000
 FTN  H5    C5   C4    119.77  3.000
 FTN  C6    C5   C4    119.79  3.000
 FTN  H6    C6   C7    119.60  3.000
 FTN  H6    C6   C5    120.42  3.000
 FTN  C7    C6   C5    119.98  3.000
 FTN  H7    C7   C6    118.89  3.000
 FTN  H7    C7   C2    120.66  3.000
 FTN  C6    C7   C2    120.45  3.000
 FTN  C3    C8   O1    121.39  3.000
 FTN  C3    C8   N     113.09  3.000
 FTN  O1    C8   N     125.49  3.000
 FTN  C14   C9   C10   119.80  3.000
 FTN  C14   C9   N     116.37  3.000
 FTN  C10   C9   N     123.83  3.000
 FTN  H10   C10  C11   118.58  3.000
 FTN  H10   C10  C9    121.37  3.000
 FTN  C11   C10  C9    120.05  3.000
 FTN  C12   C11  C10   120.33  3.000
 FTN  C12   C11  O2    124.96  3.000
 FTN  C10   C11  O2    114.70  3.000
 FTN  H12   C12  C13   119.10  3.000
 FTN  H12   C12  C11   122.15  3.000
 FTN  C13   C12  C11   118.75  3.000
 FTN  H13   C13  C14   119.28  3.000
 FTN  H13   C13  C12   119.07  3.000
 FTN  C14   C13  C12   121.64  3.000
 FTN  H14   C14  C13   120.27  3.000
 FTN  H14   C14  C9    120.31  3.000
 FTN  C13   C14  C9    119.42  3.000
 FTN  H15   C15  C17   108.36  3.000
 FTN  H15   C15  C16   109.86  3.000
 FTN  C17   C15  C16   112.08  3.000
 FTN  H15   C15  O2    109.50  3.000
 FTN  C17   C15  O2    106.15  3.000
 FTN  C16   C15  O2    110.79  3.000
 FTN  H16B  C16  H16A  108.30  3.000
 FTN  H16B  C16  H16   108.03  3.000
 FTN  H16A  C16  H16   107.45  3.000
 FTN  H16B  C16  C15   110.68  3.000
 FTN  H16A  C16  C15   112.36  3.000
 FTN  H16   C16  C15   109.87  3.000
 FTN  H17B  C17  H17A  107.91  3.000
 FTN  H17B  C17  H17   108.57  3.000
 FTN  H17A  C17  H17   107.88  3.000
 FTN  H17B  C17  C15   111.24  3.000
 FTN  H17A  C17  C15   109.79  3.000
 FTN  H17   C17  C15   111.33  3.000
 FTN  F3    C1   F2    107.27  3.000
 FTN  F3    C1   C2    111.93  3.000
 FTN  F2    C1   C2    112.21  3.000
 FTN  F3    C1   F1    106.58  3.000
 FTN  F2    C1   F1    106.61  3.000
 FTN  C2    C1   F1    111.88  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
 FTN  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 FTN  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 FTN  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 FTN  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 FTN  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 FTN  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 FTN  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 FTN  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 FTN  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 FTN  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 FTN  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 FTN  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 FTN  CONST_13  C11  C10  C9   N     180.00   0.0  0
 FTN  CONST_14  C13  C14  C9   N     180.00   0.0  0
 FTN  CONST_15  C4   C3   C2   C1    180.00   0.0  0
 FTN  CONST_16  C6   C7   C2   C1    180.00   0.0  0
 FTN  CONST_17  C9   C10  C11  O2    180.00   0.0  0
 FTN  CONST_18  C13  C12  C11  O2    180.00   0.0  0
 FTN  CONST_19  C8   C3   C4   C5    180.00   0.0  0
 FTN  CONST_20  C8   C3   C2   C7    180.00   0.0  0
 FTN  CONST_21  H4   C4   C3   C2    180.00   0.0  0
 FTN  CONST_22  H6   C6   C7   C2    180.00   0.0  0
 FTN  CONST_23  H7   C7   C2   C3    180.00   0.0  0
 FTN  CONST_24  H5   C5   C4   C3    180.00   0.0  0
 FTN  CONST_25  H13  C13  C14  C9    180.00   0.0  0
 FTN  CONST_26  H14  C14  C9   C10   180.00   0.0  0
 FTN  CONST_27  H12  C12  C11  C10   180.00   0.0  0
 FTN  CONST_28  H10  C10  C11  C12   180.00   0.0  0
 FTN  CONST_29  C9   N    C8   C3    180.00   0.0  0
 FTN  CONST_30  C10  C9   N    C8      0.00   0.0  0
 FTN  CONST_31  C14  C9   N    C8    180.00   0.0  0
 FTN  CONST_32  HN   N    C9   C10   180.00   0.0  0
 FTN  CONST_33  C9   N    C8   O1      0.00   0.0  0
 FTN  Var_01    C2   C3   C8   N     122.37  30.0  1
 FTN  Var_02    C3   C2   C1   F1   -158.76  30.0  2
 FTN  Var_03    C16  C15  O2   C11    77.68  30.0  3
 FTN  Var_04    H16  C16  C15  O2    179.68  30.0  3
 FTN  Var_05    H17  C17  C15  O2     59.27  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
 FTN  plan-1  C2   0.020
 FTN  plan-1  C3   0.020
 FTN  plan-1  C4   0.020
 FTN  plan-1  C5   0.020
 FTN  plan-1  C6   0.020
 FTN  plan-1  C7   0.020
 FTN  plan-1  C8   0.020
 FTN  plan-1  H4   0.020
 FTN  plan-1  H5   0.020
 FTN  plan-1  H6   0.020
 FTN  plan-1  H7   0.020
 FTN  plan-1  C1   0.020
 FTN  plan-2  N    0.020
 FTN  plan-2  O2   0.020
 FTN  plan-2  C9   0.020
 FTN  plan-2  C10  0.020
 FTN  plan-2  C11  0.020
 FTN  plan-2  C12  0.020
 FTN  plan-2  C13  0.020
 FTN  plan-2  C14  0.020
 FTN  plan-2  H10  0.020
 FTN  plan-2  H12  0.020
 FTN  plan-2  H13  0.020
 FTN  plan-2  H14  0.020
 FTN  plan-3  N    0.020
 FTN  plan-3  O1   0.020
 FTN  plan-3  C3   0.020
 FTN  plan-3  C8   0.020
 FTN  plan-3  C9   0.020
 FTN  plan-3  HN   0.020

