# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:35:33 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: N-(4-tert-butylbenzyl)-2-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(CNC(=O)c2ccccc2C(F)(F)F)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
 E23  E23  N-(4-tert-butylbenzyl)-2-(trifluoromethyl)benzamide  ligand  44  24  .  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_E23
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
 E23  OAD  O  O     0  -0.477  -1.3849  -1.5684  -0.0812
 E23  CAR  C  C     0   0.483  -1.3685  -0.5742   0.6267
 E23  CAU  C  CR6   0  -0.016  -2.4249   0.4866   0.4945
 E23  CAJ  C  CR16  0  -0.260  -3.2685   0.7070   1.5765
 E23  CAH  C  CR16  0  -0.233  -4.3269   1.5993   1.4810
 E23  CAI  C  CR16  0  -0.240  -4.5409   2.2888   0.2995
 E23  CAM  C  CR16  0  -0.281  -3.6928   2.0924  -0.7812
 E23  CAV  C  CR6   0  -0.224  -2.6381   1.1930  -0.6930
 E23  CAX  C  CT    0   1.066  -1.7314   1.0110  -1.8761
 E23  FAG  F  F     0  -0.311  -2.0356  -0.0799  -2.5886
 E23  FAF  F  F     0  -0.304  -1.7996   2.0472  -2.7202
 E23  FAE  F  F     0  -0.311  -0.4483   0.9010  -1.5091
 E23  NAQ  N  NH1   0  -0.603  -0.4816  -0.3507   1.6050
 E23  CAP  C  CH2   0  -0.405   0.6042  -1.2552   1.9315
 E23  CAS  C  CR6   0   0.110   1.8972  -0.8793   1.2545
 E23  CAL  C  CR16  0  -0.274   2.0914  -1.1193  -0.1055
 E23  CAO  C  CR16  0  -0.300   3.2722  -0.7523  -0.7259
 E23  CAT  C  CR6   0   0.189   4.3098  -0.1297  -0.0237
 E23  CAW  C  CT    0  -0.174   5.5946   0.2496  -0.7504
 E23  CAA  C  CH3   0  -0.630   5.2623   1.2014  -1.9082
 E23  CAC  C  CH3   0  -0.665   6.5982   0.9458   0.1675
 E23  CAB  C  CH3   0  -0.627   6.2513  -1.0206  -1.3099
 E23  CAN  C  CR16  0  -0.328   4.1070   0.1037   1.3326
 E23  CAK  C  CR16  0  -0.282   2.9206  -0.2647   1.9602
 E23  H1   H  HCR6  0   0.276  -3.1076   0.1638   2.4989
 E23  H2   H  HCR6  0   0.274  -4.9801   1.7524   2.3295
 E23  H3   H  HCR6  0   0.274  -5.3618   2.9874   0.2143
 E23  H4   H  HCR6  0   0.278  -3.8649   2.6539  -1.6888
 E23  H5   H  HNH1  0   0.410  -0.4972   0.5411   2.0744
 E23  H6   H  HCH2  0   0.274   0.7305  -1.2440   3.0143
 E23  H7   H  HCH2  0   0.268   0.3032  -2.2645   1.6531
 E23  H8   H  HCR6  0   0.246   1.3138  -1.6045  -0.6825
 E23  H9   H  HCR6  0   0.244   3.3840  -0.9618  -1.7829
 E23  H10  H  HCH3  0   0.228   4.7796   2.1113  -1.5461
 E23  H11  H  HCH3  0   0.226   6.1753   1.4934  -2.4322
 E23  H12  H  HCH3  0   0.227   4.5964   0.7402  -2.6389
 E23  H13  H  HCH3  0   0.230   6.9074   0.3120   1.0006
 E23  H14  H  HCH3  0   0.237   7.4968   1.1958  -0.3989
 E23  H15  H  HCH3  0   0.230   6.2013   1.8757   0.5797
 E23  H16  H  HCH3  0   0.227   5.6055  -1.5326  -2.0243
 E23  H17  H  HCH3  0   0.226   7.1812  -0.7700  -1.8245
 E23  H18  H  HCH3  0   0.227   6.4894  -1.7243  -0.5103
 E23  H19  H  HCR6  0   0.249   4.8733   0.5800   1.9292
 E23  H20  H  HCR6  0   0.247   2.8006  -0.0668   3.0194

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
 E23  FAG  CAX  single    1.338  0.020  1.338
 E23  FAE  CAX  single    1.339  0.020  1.339
 E23  CAX  CAV  single    1.502  0.020  1.502
 E23  CAX  FAF  single    1.338  0.020  1.338
 E23  CAM  CAI  aromatic  1.388  0.020  1.388
 E23  CAM  CAV  aromatic  1.389  0.020  1.389
 E23  CAI  CAH  aromatic  1.385  0.020  1.385
 E23  CAV  CAU  aromatic  1.398  0.020  1.398
 E23  CAH  CAJ  aromatic  1.388  0.020  1.388
 E23  CAU  CAJ  aromatic  1.390  0.020  1.390
 E23  CAU  CAR  single    1.503  0.020  1.503
 E23  OAD  CAR  double    1.221  0.020  1.221
 E23  CAR  NAQ  single    1.339  0.020  1.339
 E23  NAQ  CAP  single    1.450  0.020  1.450
 E23  CAP  CAS  single    1.507  0.020  1.507
 E23  CAL  CAS  aromatic  1.395  0.020  1.395
 E23  CAL  CAO  aromatic  1.383  0.020  1.383
 E23  CAS  CAK  aromatic  1.387  0.020  1.387
 E23  CAO  CAT  aromatic  1.399  0.020  1.399
 E23  CAK  CAN  aromatic  1.392  0.020  1.392
 E23  CAC  CAW  single    1.528  0.020  1.528
 E23  CAT  CAN  aromatic  1.391  0.020  1.391
 E23  CAT  CAW  single    1.524  0.020  1.524
 E23  CAW  CAA  single    1.535  0.020  1.535
 E23  CAW  CAB  single    1.536  0.020  1.536
 E23  CAJ  H1   single    0.930  0.020  1.080
 E23  CAH  H2   single    0.930  0.020  1.080
 E23  CAI  H3   single    0.930  0.020  1.080
 E23  CAM  H4   single    0.930  0.020  1.080
 E23  NAQ  H5   single    0.860  0.020  1.020
 E23  CAP  H6   single    0.970  0.020  1.090
 E23  CAP  H7   single    0.970  0.020  1.090
 E23  CAL  H8   single    0.930  0.020  1.080
 E23  CAO  H9   single    0.930  0.020  1.080
 E23  CAA  H10  single    0.970  0.020  1.090
 E23  CAA  H11  single    0.970  0.020  1.090
 E23  CAA  H12  single    0.970  0.020  1.090
 E23  CAC  H13  single    0.970  0.020  1.090
 E23  CAC  H14  single    0.970  0.020  1.090
 E23  CAC  H15  single    0.970  0.020  1.090
 E23  CAB  H16  single    0.970  0.020  1.090
 E23  CAB  H17  single    0.970  0.020  1.090
 E23  CAB  H18  single    0.970  0.020  1.090
 E23  CAN  H19  single    0.930  0.020  1.080
 E23  CAK  H20  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
 E23  NAQ  CAR  CAU  114.33  3.000
 E23  NAQ  CAR  OAD  124.65  3.000
 E23  CAU  CAR  OAD  120.96  3.000
 E23  CAV  CAU  CAJ  119.25  3.000
 E23  CAJ  CAU  CAR  118.04  3.000
 E23  CAV  CAU  CAR  122.59  3.000
 E23  H1   CAJ  CAH  119.65  3.000
 E23  H1   CAJ  CAU  119.59  3.000
 E23  CAH  CAJ  CAU  120.76  3.000
 E23  H2   CAH  CAI  120.37  3.000
 E23  H2   CAH  CAJ  119.84  3.000
 E23  CAI  CAH  CAJ  119.79  3.000
 E23  H3   CAI  CAM  119.60  3.000
 E23  H3   CAI  CAH  120.42  3.000
 E23  CAM  CAI  CAH  119.98  3.000
 E23  H4   CAM  CAV  120.70  3.000
 E23  H4   CAM  CAI  118.88  3.000
 E23  CAV  CAM  CAI  120.41  3.000
 E23  CAX  CAV  CAM  119.14  3.000
 E23  CAM  CAV  CAU  119.80  3.000
 E23  CAX  CAV  CAU  121.05  3.000
 E23  FAE  CAX  FAF  106.58  3.000
 E23  FAF  CAX  FAG  106.49  3.000
 E23  FAE  CAX  FAG  107.27  3.000
 E23  FAF  CAX  CAV  111.86  3.000
 E23  FAE  CAX  CAV  111.87  3.000
 E23  FAG  CAX  CAV  112.40  3.000
 E23  H5   NAQ  CAP  117.29  3.000
 E23  H5   NAQ  CAR  118.53  3.000
 E23  CAP  NAQ  CAR  123.79  3.000
 E23  H7   CAP  H6   107.17  3.000
 E23  H7   CAP  CAS  110.69  3.000
 E23  H6   CAP  CAS  110.13  3.000
 E23  H7   CAP  NAQ  108.27  3.000
 E23  H6   CAP  NAQ  107.70  3.000
 E23  CAS  CAP  NAQ  112.68  3.000
 E23  CAK  CAS  CAL  118.03  3.000
 E23  CAK  CAS  CAP  121.00  3.000
 E23  CAL  CAS  CAP  120.97  3.000
 E23  H8   CAL  CAO  119.52  3.000
 E23  H8   CAL  CAS  119.78  3.000
 E23  CAO  CAL  CAS  120.70  3.000
 E23  H9   CAO  CAT  119.95  3.000
 E23  H9   CAO  CAL  118.31  3.000
 E23  CAT  CAO  CAL  121.73  3.000
 E23  CAN  CAT  CAW  123.10  3.000
 E23  CAW  CAT  CAO  119.78  3.000
 E23  CAN  CAT  CAO  117.12  3.000
 E23  CAB  CAW  CAC  108.35  3.000
 E23  CAB  CAW  CAA  109.31  3.000
 E23  CAC  CAW  CAA  108.23  3.000
 E23  CAB  CAW  CAT  109.17  3.000
 E23  CAA  CAW  CAT  109.36  3.000
 E23  CAC  CAW  CAT  112.38  3.000
 E23  H12  CAA  H11  107.57  3.000
 E23  H12  CAA  H10  107.74  3.000
 E23  H11  CAA  H10  107.81  3.000
 E23  H12  CAA  CAW  112.04  3.000
 E23  H11  CAA  CAW  110.28  3.000
 E23  H10  CAA  CAW  111.24  3.000
 E23  H15  CAC  H14  107.47  3.000
 E23  H15  CAC  H13  108.02  3.000
 E23  H14  CAC  H13  107.21  3.000
 E23  H15  CAC  CAW  112.09  3.000
 E23  H14  CAC  CAW  109.48  3.000
 E23  H13  CAC  CAW  112.34  3.000
 E23  H18  CAB  H17  107.91  3.000
 E23  H18  CAB  H16  107.84  3.000
 E23  H17  CAB  H16  107.65  3.000
 E23  H18  CAB  CAW  111.08  3.000
 E23  H17  CAB  CAW  110.25  3.000
 E23  H16  CAB  CAW  111.95  3.000
 E23  H19  CAN  CAK  118.15  3.000
 E23  H19  CAN  CAT  120.55  3.000
 E23  CAK  CAN  CAT  121.30  3.000
 E23  H20  CAK  CAN  119.12  3.000
 E23  H20  CAK  CAS  119.76  3.000
 E23  CAN  CAK  CAS  121.12  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
 E23  CONST_01  CAI  CAM  CAV  CAU    0.00   0.0  0
 E23  CONST_02  CAI  CAH  CAJ  CAU    0.00   0.0  0
 E23  CONST_03  CAM  CAI  CAH  CAJ    0.00   0.0  0
 E23  CONST_04  CAM  CAV  CAU  CAJ    0.00   0.0  0
 E23  CONST_05  CAV  CAM  CAI  CAH    0.00   0.0  0
 E23  CONST_06  CAV  CAU  CAJ  CAH    0.00   0.0  0
 E23  CONST_07  CAT  CAO  CAL  CAS    0.00   0.0  0
 E23  CONST_08  CAT  CAN  CAK  CAS    0.00   0.0  0
 E23  CONST_09  CAN  CAK  CAS  CAL    0.00   0.0  0
 E23  CONST_10  CAN  CAT  CAO  CAL    0.00   0.0  0
 E23  CONST_11  CAK  CAS  CAL  CAO    0.00   0.0  0
 E23  CONST_12  CAK  CAN  CAT  CAO    0.00   0.0  0
 E23  CONST_13  CAM  CAV  CAU  CAR  180.00   0.0  0
 E23  CONST_14  CAH  CAJ  CAU  CAR  180.00   0.0  0
 E23  CONST_15  CAX  CAV  CAU  CAJ  180.00   0.0  0
 E23  CONST_16  CAX  CAV  CAM  CAI  180.00   0.0  0
 E23  CONST_17  CAO  CAL  CAS  CAP  180.00   0.0  0
 E23  CONST_18  CAN  CAK  CAS  CAP  180.00   0.0  0
 E23  CONST_19  CAW  CAT  CAO  CAL  180.00   0.0  0
 E23  CONST_20  CAK  CAN  CAT  CAW  180.00   0.0  0
 E23  CONST_21  H4   CAM  CAV  CAU  180.00   0.0  0
 E23  CONST_22  H2   CAH  CAJ  CAU  180.00   0.0  0
 E23  CONST_23  H3   CAI  CAH  CAJ  180.00   0.0  0
 E23  CONST_24  H1   CAJ  CAH  CAI  180.00   0.0  0
 E23  CONST_25  H9   CAO  CAL  CAS  180.00   0.0  0
 E23  CONST_26  H19  CAN  CAK  CAS  180.00   0.0  0
 E23  CONST_27  H20  CAK  CAS  CAL  180.00   0.0  0
 E23  CONST_28  H8   CAL  CAO  CAT  180.00   0.0  0
 E23  CONST_29  CAP  NAQ  CAR  CAU  180.00   0.0  0
 E23  CONST_30  H5   NAQ  CAR  CAU    0.00   0.0  0
 E23  CONST_31  CAP  NAQ  CAR  OAD    0.00   0.0  0
 E23  Var_01    CAV  CAU  CAR  OAD  -60.10  30.0  3
 E23  Var_02    FAG  CAX  CAV  CAU   81.17  30.0  2
 E23  Var_03    CAL  CAS  CAP  NAQ  -74.88  30.0  2
 E23  Var_04    CAC  CAW  CAT  CAO  178.72  30.0  2
 E23  Var_05    CAS  CAP  NAQ  CAR   95.03  30.0  3
 E23  Var_06    H13  CAC  CAW  CAT   61.02  30.0  3
 E23  Var_07    H10  CAA  CAW  CAT   59.71  30.0  3
 E23  Var_08    H16  CAB  CAW  CAT   60.88  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
 E23  plan-1  CAR  0.020
 E23  plan-1  CAU  0.020
 E23  plan-1  CAJ  0.020
 E23  plan-1  CAH  0.020
 E23  plan-1  CAI  0.020
 E23  plan-1  CAM  0.020
 E23  plan-1  CAV  0.020
 E23  plan-1  CAX  0.020
 E23  plan-1  H1   0.020
 E23  plan-1  H2   0.020
 E23  plan-1  H3   0.020
 E23  plan-1  H4   0.020
 E23  plan-2  CAP  0.020
 E23  plan-2  CAS  0.020
 E23  plan-2  CAL  0.020
 E23  plan-2  CAO  0.020
 E23  plan-2  CAT  0.020
 E23  plan-2  CAW  0.020
 E23  plan-2  CAN  0.020
 E23  plan-2  CAK  0.020
 E23  plan-2  H8   0.020
 E23  plan-2  H9   0.020
 E23  plan-2  H19  0.020
 E23  plan-2  H20  0.020
 E23  plan-3  OAD  0.020
 E23  plan-3  CAR  0.020
 E23  plan-3  CAU  0.020
 E23  plan-3  NAQ  0.020
 E23  plan-3  CAP  0.020
 E23  plan-3  H5   0.020

