# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:15:42 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccccc1C(=O)NCc2ccc(Cl)cc2Cl
#
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
 E24  E24  N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide  ligand  32  22  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E24
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
 E24  CLF  CL  CL    0  -0.104  -1.6028   0.0120   1.9886
 E24  CAR  C   CR6   0  -0.111  -2.6131   0.1080   0.5866
 E24  CAM  C   CR16  0  -0.150  -3.8581  -0.4966   0.6425
 E24  CAQ  C   CR6   0  -0.063  -4.6834  -0.4173  -0.4680
 E24  CLE  CL  CL    0  -0.113  -6.2405  -1.1674  -0.4110
 E24  CAK  C   CR16  0  -0.186  -4.2837   0.2493  -1.6132
 E24  CAL  C   CR16  0  -0.325  -3.0307   0.8420  -1.6353
 E24  CAS  C   CR6   0   0.199  -2.1698   0.7892  -0.5447
 E24  CAN  C   CH2   0  -0.366  -0.8161   1.4417  -0.6158
 E24  NAO  N   NH1   0  -0.611   0.2437   0.4591  -0.5882
 E24  CAP  C   C     0   0.482   1.2970   0.5171   0.2408
 E24  OAA  O   O     0  -0.467   1.5122   1.4245   1.0253
 E24  CAT  C   CR6   0  -0.025   2.1926  -0.6870   0.1776
 E24  CAI  C   CR16  0  -0.258   1.6380  -1.9223   0.4905
 E24  CAG  C   CR16  0  -0.233   2.4292  -3.0603   0.5533
 E24  CAH  C   CR16  0  -0.239   3.7853  -2.9701   0.2896
 E24  CAJ  C   CR16  0  -0.282   4.3472  -1.7451  -0.0411
 E24  CAU  C   CR6   0  -0.221   3.5607  -0.6017  -0.0951
 E24  CAV  C   CT    0   1.066   4.2004   0.7067  -0.4599
 E24  FAC  F   F     0  -0.311   4.4925   1.4455   0.6168
 E24  FAD  F   F     0  -0.304   5.3484   0.5311  -1.1243
 E24  FAB  F   F     0  -0.313   3.4133   1.4488  -1.2491
 E24  H1   H   HCR6  0   0.303  -4.1778  -1.0167   1.5348
 E24  H2   H   HCR6  0   0.288  -4.9328   0.3063  -2.4758
 E24  H3   H   HCR6  0   0.277  -2.7125   1.3624  -2.5301
 E24  H4   H   HCH2  0   0.279  -0.7536   2.0363  -1.5293
 E24  H5   H   HCH2  0   0.280  -0.6693   2.1246   0.2203
 E24  H6   H   HNH1  0   0.412   0.2035  -0.2864  -1.2657
 E24  H7   H   HCR6  0   0.268   0.5795  -1.9947   0.7057
 E24  H8   H   HCR6  0   0.275   1.9832  -4.0119   0.8087
 E24  H9   H   HCR6  0   0.275   4.4122  -3.8501   0.3323
 E24  H10  H   HCR6  0   0.279   5.4052  -1.6979  -0.2584

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
 E24  CLF  CAR  single    1.731  0.020  1.731
 E24  CAM  CAR  aromatic  1.385  0.020  1.385
 E24  CAM  CAQ  aromatic  1.386  0.020  1.386
 E24  CAR  CAS  aromatic  1.393  0.020  1.393
 E24  CLE  CAQ  single    1.729  0.020  1.729
 E24  CAQ  CAK  aromatic  1.384  0.020  1.384
 E24  CAS  CAN  single    1.504  0.020  1.504
 E24  CAS  CAL  aromatic  1.390  0.020  1.390
 E24  CAN  NAO  single    1.445  0.020  1.445
 E24  CAK  CAL  aromatic  1.386  0.020  1.386
 E24  NAO  CAP  single    1.342  0.020  1.342
 E24  CAP  OAA  double    1.219  0.020  1.219
 E24  CAP  CAT  single    1.502  0.020  1.502
 E24  CAI  CAT  aromatic  1.390  0.020  1.390
 E24  CAI  CAG  aromatic  1.387  0.020  1.387
 E24  CAT  CAU  aromatic  1.398  0.020  1.398
 E24  CAG  CAH  aromatic  1.384  0.020  1.384
 E24  FAB  CAV  single    1.339  0.020  1.339
 E24  CAU  CAJ  aromatic  1.389  0.020  1.389
 E24  CAU  CAV  single    1.501  0.020  1.501
 E24  CAH  CAJ  aromatic  1.388  0.020  1.388
 E24  CAV  FAD  single    1.338  0.020  1.338
 E24  CAV  FAC  single    1.338  0.020  1.338
 E24  CAM  H1   single    0.930  0.020  1.080
 E24  CAK  H2   single    0.930  0.020  1.080
 E24  CAL  H3   single    0.930  0.020  1.080
 E24  CAN  H4   single    0.970  0.020  1.090
 E24  CAN  H5   single    0.970  0.020  1.090
 E24  NAO  H6   single    0.860  0.020  1.020
 E24  CAI  H7   single    0.930  0.020  1.080
 E24  CAG  H8   single    0.930  0.020  1.080
 E24  CAH  H9   single    0.930  0.020  1.080
 E24  CAJ  H10  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
 E24  CAS  CAR  CAM  122.16  3.000
 E24  CAS  CAR  CLF  119.95  3.000
 E24  CAM  CAR  CLF  117.89  3.000
 E24  H1   CAM  CAQ  120.85  3.000
 E24  H1   CAM  CAR  120.60  3.000
 E24  CAQ  CAM  CAR  118.55  3.000
 E24  CAK  CAQ  CLE  119.75  3.000
 E24  CAK  CAQ  CAM  121.24  3.000
 E24  CLE  CAQ  CAM  119.01  3.000
 E24  H2   CAK  CAL  120.50  3.000
 E24  H2   CAK  CAQ  120.81  3.000
 E24  CAL  CAK  CAQ  118.69  3.000
 E24  H3   CAL  CAS  118.97  3.000
 E24  H3   CAL  CAK  118.96  3.000
 E24  CAS  CAL  CAK  122.07  3.000
 E24  CAN  CAS  CAL  120.24  3.000
 E24  CAL  CAS  CAR  117.29  3.000
 E24  CAN  CAS  CAR  122.47  3.000
 E24  H5   CAN  H4   107.04  3.000
 E24  H5   CAN  NAO  108.22  3.000
 E24  H4   CAN  NAO  110.14  3.000
 E24  H5   CAN  CAS  110.90  3.000
 E24  H4   CAN  CAS  109.10  3.000
 E24  NAO  CAN  CAS  111.34  3.000
 E24  H6   NAO  CAP  118.59  3.000
 E24  H6   NAO  CAN  117.43  3.000
 E24  CAP  NAO  CAN  123.92  3.000
 E24  CAT  CAP  OAA  121.24  3.000
 E24  CAT  CAP  NAO  114.04  3.000
 E24  OAA  CAP  NAO  124.66  3.000
 E24  CAU  CAT  CAI  119.26  3.000
 E24  CAU  CAT  CAP  122.89  3.000
 E24  CAI  CAT  CAP  117.72  3.000
 E24  H7   CAI  CAG  119.58  3.000
 E24  H7   CAI  CAT  119.63  3.000
 E24  CAG  CAI  CAT  120.77  3.000
 E24  H8   CAG  CAH  120.41  3.000
 E24  H8   CAG  CAI  119.82  3.000
 E24  CAH  CAG  CAI  119.77  3.000
 E24  H9   CAH  CAJ  119.54  3.000
 E24  H9   CAH  CAG  120.49  3.000
 E24  CAJ  CAH  CAG  119.97  3.000
 E24  H10  CAJ  CAU  120.70  3.000
 E24  H10  CAJ  CAH  118.86  3.000
 E24  CAU  CAJ  CAH  120.44  3.000
 E24  CAV  CAU  CAJ  119.05  3.000
 E24  CAV  CAU  CAT  121.17  3.000
 E24  CAJ  CAU  CAT  119.78  3.000
 E24  FAB  CAV  FAD  106.52  3.000
 E24  FAD  CAV  FAC  106.55  3.000
 E24  FAB  CAV  FAC  107.25  3.000
 E24  FAC  CAV  CAU  112.26  3.000
 E24  FAD  CAV  CAU  111.83  3.000
 E24  FAB  CAV  CAU  112.06  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
 E24  CONST_01  CAK  CAQ  CAM  CAR     0.00   0.0  0
 E24  CONST_02  CAK  CAL  CAS  CAR     0.00   0.0  0
 E24  CONST_03  CAL  CAS  CAR  CAM     0.00   0.0  0
 E24  CONST_04  CAL  CAK  CAQ  CAM     0.00   0.0  0
 E24  CONST_05  CAS  CAR  CAM  CAQ     0.00   0.0  0
 E24  CONST_06  CAS  CAL  CAK  CAQ     0.00   0.0  0
 E24  CONST_07  CAH  CAG  CAI  CAT     0.00   0.0  0
 E24  CONST_08  CAH  CAJ  CAU  CAT     0.00   0.0  0
 E24  CONST_09  CAJ  CAU  CAT  CAI     0.00   0.0  0
 E24  CONST_10  CAJ  CAH  CAG  CAI     0.00   0.0  0
 E24  CONST_11  CAU  CAT  CAI  CAG     0.00   0.0  0
 E24  CONST_12  CAU  CAJ  CAH  CAG     0.00   0.0  0
 E24  CONST_13  CAQ  CAM  CAR  CLF   180.00   0.0  0
 E24  CONST_14  CAL  CAS  CAR  CLF   180.00   0.0  0
 E24  CONST_15  CLE  CAQ  CAM  CAR   180.00   0.0  0
 E24  CONST_16  CAN  CAS  CAR  CAM   180.00   0.0  0
 E24  CONST_17  CAL  CAK  CAQ  CLE   180.00   0.0  0
 E24  CONST_18  CAN  CAS  CAL  CAK   180.00   0.0  0
 E24  CONST_19  CAG  CAI  CAT  CAP   180.00   0.0  0
 E24  CONST_20  CAJ  CAU  CAT  CAP   180.00   0.0  0
 E24  CONST_21  CAV  CAU  CAT  CAI   180.00   0.0  0
 E24  CONST_22  CAV  CAU  CAJ  CAH   180.00   0.0  0
 E24  CONST_23  H3   CAL  CAS  CAR   180.00   0.0  0
 E24  CONST_24  H2   CAK  CAQ  CAM   180.00   0.0  0
 E24  CONST_25  H1   CAM  CAQ  CAK   180.00   0.0  0
 E24  CONST_26  H8   CAG  CAI  CAT   180.00   0.0  0
 E24  CONST_27  H10  CAJ  CAU  CAT   180.00   0.0  0
 E24  CONST_28  H9   CAH  CAG  CAI   180.00   0.0  0
 E24  CONST_29  H7   CAI  CAG  CAH   180.00   0.0  0
 E24  CONST_30  CAT  CAP  NAO  CAN   180.00   0.0  0
 E24  CONST_31  H6   NAO  CAP  CAT     0.00   0.0  0
 E24  CONST_32  OAA  CAP  NAO  CAN     0.00   0.0  0
 E24  Var_01    NAO  CAN  CAS  CAR    66.77  30.0  2
 E24  Var_02    CAI  CAT  CAP  NAO   -60.17  30.0  2
 E24  Var_03    FAB  CAV  CAU  CAT   -38.45  30.0  2
 E24  Var_04    CAP  NAO  CAN  CAS  -129.62  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
 E24  plan-1  CLF  0.020
 E24  plan-1  CAR  0.020
 E24  plan-1  CAM  0.020
 E24  plan-1  CAQ  0.020
 E24  plan-1  CLE  0.020
 E24  plan-1  CAK  0.020
 E24  plan-1  CAL  0.020
 E24  plan-1  CAS  0.020
 E24  plan-1  CAN  0.020
 E24  plan-1  H1   0.020
 E24  plan-1  H2   0.020
 E24  plan-1  H3   0.020
 E24  plan-2  CAP  0.020
 E24  plan-2  CAT  0.020
 E24  plan-2  CAI  0.020
 E24  plan-2  CAG  0.020
 E24  plan-2  CAH  0.020
 E24  plan-2  CAJ  0.020
 E24  plan-2  CAU  0.020
 E24  plan-2  CAV  0.020
 E24  plan-2  H7   0.020
 E24  plan-2  H8   0.020
 E24  plan-2  H9   0.020
 E24  plan-2  H10  0.020
 E24  plan-3  CAN  0.020
 E24  plan-3  NAO  0.020
 E24  plan-3  CAP  0.020
 E24  plan-3  OAA  0.020
 E24  plan-3  CAT  0.020
 E24  plan-3  H6   0.020

