# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:16:53 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1ccc(NC(=O)CC#N)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
 SQG  SQG  2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide  ligand  24  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SQG
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
 SQG  N1  N  NS    0  -0.258  48.2013  93.2523   6.3666
 SQG  C4  C  CR16  0  -0.311  42.5489  94.1692   8.9568
 SQG  C5  C  CR6   0   0.389  42.7804  95.0997   7.9432
 SQG  C6  C  C     0   0.571  45.0669  94.4076   7.2732
 SQG  C7  C  CH2   0  -0.689  46.1518  94.8479   6.2964
 SQG  C8  C  CSP   0   0.145  47.2885  93.9499   6.3441
 SQG  N   N  NH1   0  -0.749  43.9686  95.1921   7.2118
 SQG  C   C  CR16  0  -0.346  41.7794  96.0194   7.6236
 SQG  O   O  O     0  -0.440  45.2160  93.4551   8.0074
 SQG  C1  C  CR16  0  -0.287  40.5679  96.0127   8.2890
 SQG  C2  C  CR6   0   0.300  40.3517  95.0768   9.2857
 SQG  C3  C  CR16  0  -0.288  41.3315  94.1626   9.6220
 SQG  C9  C  CT    0   1.072  38.1379  94.3738   9.5297
 SQG  F   F  F     0  -0.299  38.4281  93.0755   9.4261
 SQG  F1  F  F     0  -0.300  37.7352  94.7749   8.3219
 SQG  F2  F  F     0  -0.277  37.1249  94.5091  10.3709
 SQG  O1  O  O2    0  -0.523  39.1593  95.0974  10.0022
 SQG  H1  H  HCR6  0   0.293  43.2990  93.4498   9.2393
 SQG  H2  H  HCH2  0   0.356  46.4903  95.8595   6.5368
 SQG  H3  H  HCH2  0   0.353  45.7645  94.8783   5.2750
 SQG  H4  H  HNH1  0   0.431  43.9911  95.9441   6.5387
 SQG  H5  H  HCR6  0   0.286  41.9459  96.7512   6.8426
 SQG  H6  H  HCR6  0   0.285  39.8107  96.7431   8.0371
 SQG  H7  H  HCR6  0   0.285  41.1663  93.4471  10.4165

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
 SQG  C7  C8  single    1.449  0.020  1.449
 SQG  C7  C6  single    1.525  0.020  1.525
 SQG  C8  N1  triple    1.149  0.020  1.149
 SQG  C6  N   single    1.351  0.020  1.351
 SQG  C6  O   double    1.212  0.020  1.212
 SQG  N   C5  single    1.398  0.020  1.398
 SQG  C   C5  aromatic  1.396  0.020  1.396
 SQG  C   C1  aromatic  1.382  0.020  1.382
 SQG  C5  C4  aromatic  1.395  0.020  1.395
 SQG  F1  C9  single    1.335  0.020  1.335
 SQG  C1  C2  aromatic  1.384  0.020  1.384
 SQG  C4  C3  aromatic  1.387  0.020  1.387
 SQG  C2  C3  aromatic  1.382  0.020  1.382
 SQG  C2  O1  single    1.391  0.020  1.391
 SQG  C9  F   single    1.334  0.020  1.334
 SQG  C9  O1  single    1.338  0.020  1.338
 SQG  C9  F2  single    1.324  0.020  1.324
 SQG  C4  H1  single    0.930  0.020  1.080
 SQG  C7  H2  single    0.970  0.020  1.090
 SQG  C7  H3  single    0.970  0.020  1.090
 SQG  N   H4  single    0.860  0.020  1.020
 SQG  C   H5  single    0.930  0.020  1.080
 SQG  C1  H6  single    0.930  0.020  1.080
 SQG  C3  H7  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
 SQG  H1  C4  C3  118.83  3.000
 SQG  H1  C4  C5  121.36  3.000
 SQG  C3  C4  C5  119.81  3.000
 SQG  C   C5  N   116.48  3.000
 SQG  C   C5  C4  119.12  3.000
 SQG  N   C5  C4  124.40  3.000
 SQG  O   C6  N   125.73  3.000
 SQG  O   C6  C7  121.84  3.000
 SQG  N   C6  C7  112.43  3.000
 SQG  H3  C7  H2  106.83  3.000
 SQG  H3  C7  C8  109.02  3.000
 SQG  H2  C7  C8  108.85  3.000
 SQG  H3  C7  C6  110.77  3.000
 SQG  H2  C7  C6  110.28  3.000
 SQG  C8  C7  C6  110.98  3.000
 SQG  C7  C8  N1  180.00  3.000
 SQG  H4  N   C6  116.40  3.000
 SQG  H4  N   C5  114.64  3.000
 SQG  C6  N   C5  128.95  3.000
 SQG  H5  C   C1  119.02  3.000
 SQG  H5  C   C5  119.99  3.000
 SQG  C1  C   C5  120.99  3.000
 SQG  H6  C1  C2  120.98  3.000
 SQG  H6  C1  C   119.88  3.000
 SQG  C2  C1  C   119.13  3.000
 SQG  O1  C2  C3  119.49  3.000
 SQG  O1  C2  C1  119.65  3.000
 SQG  C3  C2  C1  120.79  3.000
 SQG  H7  C3  C2  120.53  3.000
 SQG  H7  C3  C4  119.29  3.000
 SQG  C2  C3  C4  120.16  3.000
 SQG  O1  C9  F2  107.73  3.000
 SQG  F2  C9  F1  108.27  3.000
 SQG  O1  C9  F1  112.79  3.000
 SQG  F2  C9  F   108.37  3.000
 SQG  O1  C9  F   112.80  3.000
 SQG  F1  C9  F   106.72  3.000
 SQG  C9  O1  C2  117.67  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
 SQG  CONST_01  C1  C   C5  C4     0.00   0.0  0
 SQG  CONST_02  C1  C2  C3  C4     0.00   0.0  0
 SQG  CONST_03  C2  C1  C   C5     0.00   0.0  0
 SQG  CONST_04  C2  C3  C4  C5     0.00   0.0  0
 SQG  CONST_05  C3  C4  C5  C      0.00   0.0  0
 SQG  CONST_06  C3  C2  C1  C      0.00   0.0  0
 SQG  CONST_07  O1  C2  C3  C4   180.00   0.0  0
 SQG  CONST_08  C1  C   C5  N    180.00   0.0  0
 SQG  CONST_09  C3  C4  C5  N    180.00   0.0  0
 SQG  CONST_10  O1  C2  C1  C    180.00   0.0  0
 SQG  CONST_11  H5  C   C5  C4   180.00   0.0  0
 SQG  CONST_12  H6  C1  C   C5   180.00   0.0  0
 SQG  CONST_13  H7  C3  C4  C5   180.00   0.0  0
 SQG  CONST_14  H1  C4  C5  C    180.00   0.0  0
 SQG  CONST_15  C6  N   C5  C4     0.00   0.0  0
 SQG  CONST_16  C   C5  N   C6   180.00   0.0  0
 SQG  CONST_17  H4  N   C5  C4   180.00   0.0  0
 SQG  CONST_18  C7  C6  N   C5   180.00   0.0  0
 SQG  CONST_19  O   C6  N   C5     0.00   0.0  0
 SQG  Var_01    F1  C9  O1  C2   -62.04  30.0  2
 SQG  Var_02    C6  C7  C8  N1  -175.46  30.0  1
 SQG  Var_03    N   C6  C7  C8  -177.35  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
 SQG  plan-1  C4  0.020
 SQG  plan-1  C5  0.020
 SQG  plan-1  N   0.020
 SQG  plan-1  C   0.020
 SQG  plan-1  C1  0.020
 SQG  plan-1  C2  0.020
 SQG  plan-1  C3  0.020
 SQG  plan-1  O1  0.020
 SQG  plan-1  H1  0.020
 SQG  plan-1  H5  0.020
 SQG  plan-1  H6  0.020
 SQG  plan-1  H7  0.020
 SQG  plan-2  C5  0.020
 SQG  plan-2  C6  0.020
 SQG  plan-2  C7  0.020
 SQG  plan-2  N   0.020
 SQG  plan-2  O   0.020
 SQG  plan-2  H4  0.020

