# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 20:29:42 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N,N-diethyl-3-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=O)c1cccc(C)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
 DE3  DE3  N,N-diethyl-3-methylbenzamide  ligand  31  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DE3
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
 DE3  CAA   C  CR6   0  -0.044   0.5982  -0.0664  -0.4270
 DE3  CAB   C  CR16  0  -0.328   1.5574  -0.8911   0.1534
 DE3  CAC   C  CR16  0  -0.282   0.9654   1.1862  -0.9057
 DE3  CAD   C  CR6   0   0.111   2.8765  -0.4729   0.2966
 DE3  CAE   C  CR16  0  -0.300   3.2267   0.7886  -0.1827
 DE3  CAF   C  CR16  0  -0.229   2.2828   1.6063  -0.7862
 DE3  CAG   C  CH3   0  -0.723   3.9042  -1.3716   0.9207
 DE3  CAH   C  C     0   0.511  -0.7864  -0.6064  -0.6160
 DE3  CAI   C  CH3   0  -0.660  -2.1220   2.4645   0.4852
 DE3  CAJ   C  CH2   0  -0.319  -3.1622  -0.4681  -0.2318
 DE3  CAK   C  CH2   0  -0.319  -1.6660   1.0951   0.9614
 DE3  CAL   C  CH3   0  -0.659  -3.5077  -1.5921   0.7342
 DE3  NAM   N  NT    0  -0.433  -1.8130   0.0500  -0.0425
 DE3  OAN   O  O     0  -0.497  -0.9426  -1.6185  -1.2897
 DE3  HAB   H  HCR6  0   0.252   1.2696  -1.8707   0.5178
 DE3  HAC   H  HCR6  0   0.261   0.2356   1.8289  -1.3809
 DE3  HAE   H  HCR6  0   0.251   4.2497   1.1329  -0.0856
 DE3  HAF   H  HCR6  0   0.258   2.5732   2.5783  -1.1629
 DE3  HAG   H  HCH3  0   0.251   4.4478  -1.9311   0.1567
 DE3  HAGA  H  HCH3  0   0.246   4.6405  -0.8033   1.4881
 DE3  HAGB  H  HCH3  0   0.245   3.4470  -2.0983   1.5912
 DE3  HAI   H  HCH3  0   0.231  -3.1666   2.4588   0.1735
 DE3  HAIA  H  HCH3  0   0.238  -2.0252   3.1872   1.2952
 DE3  HAJ   H  HCH2  0   0.251  -3.2757  -0.8046  -1.2612
 DE3  HAJA  H  HCH2  0   0.246  -3.8571   0.3621  -0.0997
 DE3  HAK   H  HCH2  0   0.264  -0.6297   1.1382   1.2891
 DE3  HAL   H  HCH3  0   0.234  -4.5319  -1.9267   0.5668
 DE3  HALA  H  HCH3  0   0.233  -2.8474  -2.4473   0.5964
 DE3  HALB  H  HCH3  0   0.225  -3.4335  -1.2643   1.7721
 DE3  H16   H  HCH3  0   0.231  -1.5243   2.8173  -0.3547
 DE3  H17   H  HCH2  0   0.252  -2.2459   0.7989   1.8396

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
 DE3  CAA  CAB   aromatic  1.392  0.020  1.392
 DE3  CAA  CAC   aromatic  1.390  0.020  1.390
 DE3  CAA  CAH   single    1.498  0.020  1.498
 DE3  CAB  CAD   aromatic  1.391  0.020  1.391
 DE3  CAB  HAB   single    0.930  0.020  1.080
 DE3  CAC  CAF   aromatic  1.388  0.020  1.388
 DE3  CAC  HAC   single    0.930  0.020  1.080
 DE3  CAD  CAE   aromatic  1.394  0.020  1.394
 DE3  CAD  CAG   single    1.501  0.020  1.501
 DE3  CAE  CAF   aromatic  1.387  0.020  1.387
 DE3  CAE  HAE   single    0.930  0.020  1.080
 DE3  CAF  HAF   single    0.930  0.020  1.080
 DE3  CAG  HAG   single    0.970  0.020  1.090
 DE3  CAG  HAGA  single    0.970  0.020  1.090
 DE3  CAG  HAGB  single    0.970  0.020  1.090
 DE3  CAH  NAM   single    1.347  0.020  1.347
 DE3  CAH  OAN   double    1.226  0.020  1.226
 DE3  CAI  CAK   single    1.520  0.020  1.520
 DE3  CAI  HAI   single    0.970  0.020  1.090
 DE3  CAI  HAIA  single    0.970  0.020  1.090
 DE3  CAJ  CAL   single    1.522  0.020  1.522
 DE3  CAJ  NAM   single    1.458  0.020  1.458
 DE3  CAJ  HAJ   single    0.970  0.020  1.090
 DE3  CAJ  HAJA  single    0.970  0.020  1.090
 DE3  CAK  NAM   single    1.457  0.020  1.457
 DE3  CAK  HAK   single    0.970  0.020  1.090
 DE3  CAL  HAL   single    0.970  0.020  1.090
 DE3  CAL  HALA  single    0.970  0.020  1.090
 DE3  CAL  HALB  single    0.970  0.020  1.090
 DE3  CAI  H16   single    0.970  0.020  1.090
 DE3  CAK  H17   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
 DE3  CAH   CAA  CAC   121.69  3.000
 DE3  CAH   CAA  CAB   118.42  3.000
 DE3  CAC   CAA  CAB   119.70  3.000
 DE3  HAB   CAB  CAD   119.26  3.000
 DE3  HAB   CAB  CAA   119.52  3.000
 DE3  CAD   CAB  CAA   121.21  3.000
 DE3  HAC   CAC  CAF   119.88  3.000
 DE3  HAC   CAC  CAA   120.53  3.000
 DE3  CAF   CAC  CAA   119.59  3.000
 DE3  CAG   CAD  CAE   120.84  3.000
 DE3  CAG   CAD  CAB   120.79  3.000
 DE3  CAE   CAD  CAB   118.35  3.000
 DE3  HAE   CAE  CAF   119.61  3.000
 DE3  HAE   CAE  CAD   119.59  3.000
 DE3  CAF   CAE  CAD   120.80  3.000
 DE3  HAF   CAF  CAE   119.89  3.000
 DE3  HAF   CAF  CAC   119.77  3.000
 DE3  CAE   CAF  CAC   120.33  3.000
 DE3  HAGB  CAG  HAGA  108.13  3.000
 DE3  HAGB  CAG  HAG   107.33  3.000
 DE3  HAGA  CAG  HAG   107.16  3.000
 DE3  HAGB  CAG  CAD   111.59  3.000
 DE3  HAGA  CAG  CAD   111.52  3.000
 DE3  HAG   CAG  CAD   110.90  3.000
 DE3  OAN   CAH  NAM   122.64  3.000
 DE3  OAN   CAH  CAA   118.99  3.000
 DE3  NAM   CAH  CAA   118.37  3.000
 DE3  H16   CAI  HAIA  108.03  3.000
 DE3  H16   CAI  HAI   107.87  3.000
 DE3  HAIA  CAI  HAI   107.52  3.000
 DE3  H16   CAI  CAK   111.63  3.000
 DE3  HAIA  CAI  CAK   109.75  3.000
 DE3  HAI   CAI  CAK   111.86  3.000
 DE3  HAJA  CAJ  HAJ   106.46  3.000
 DE3  HAJA  CAJ  NAM   107.67  3.000
 DE3  HAJ   CAJ  NAM   109.22  3.000
 DE3  HAJA  CAJ  CAL   109.91  3.000
 DE3  HAJ   CAJ  CAL   110.37  3.000
 DE3  NAM   CAJ  CAL   112.97  3.000
 DE3  H17   CAK  HAK   105.91  3.000
 DE3  H17   CAK  NAM   107.80  3.000
 DE3  HAK   CAK  NAM   109.40  3.000
 DE3  H17   CAK  CAI   109.67  3.000
 DE3  HAK   CAK  CAI   110.16  3.000
 DE3  NAM   CAK  CAI   113.59  3.000
 DE3  HALB  CAL  HALA  108.36  3.000
 DE3  HALB  CAL  HAL   107.59  3.000
 DE3  HALA  CAL  HAL   108.01  3.000
 DE3  HALB  CAL  CAJ   111.50  3.000
 DE3  HALA  CAL  CAJ   111.22  3.000
 DE3  HAL   CAL  CAJ   110.03  3.000
 DE3  CAK   NAM  CAJ   115.98  3.000
 DE3  CAK   NAM  CAH   124.49  3.000
 DE3  CAJ   NAM  CAH   118.49  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
 DE3  CONST_01  CAE  CAD  CAB  CAA    0.00   0.0  0
 DE3  CONST_02  CAE  CAF  CAC  CAA    0.00   0.0  0
 DE3  CONST_03  CAF  CAC  CAA  CAB    0.00   0.0  0
 DE3  CONST_04  CAF  CAE  CAD  CAB    0.00   0.0  0
 DE3  CONST_05  CAD  CAB  CAA  CAC    0.00   0.0  0
 DE3  CONST_06  CAD  CAE  CAF  CAC    0.00   0.0  0
 DE3  CONST_07  CAG  CAD  CAB  CAA  180.00   0.0  0
 DE3  CONST_08  CAH  CAA  CAB  CAD  180.00   0.0  0
 DE3  CONST_09  CAH  CAA  CAC  CAF  180.00   0.0  0
 DE3  CONST_10  CAG  CAD  CAE  CAF  180.00   0.0  0
 DE3  CONST_11  HAF  CAF  CAC  CAA  180.00   0.0  0
 DE3  CONST_12  HAC  CAC  CAA  CAB  180.00   0.0  0
 DE3  CONST_13  HAE  CAE  CAD  CAB  180.00   0.0  0
 DE3  CONST_14  HAB  CAB  CAA  CAC  180.00   0.0  0
 DE3  CONST_15  CAJ  NAM  CAH  CAA  180.00   0.0  0
 DE3  CONST_16  CAK  NAM  CAH  CAA    0.00   0.0  0
 DE3  CONST_17  OAN  CAH  NAM  CAJ    0.00   0.0  0
 DE3  CONST_18  OAN  CAH  NAM  CAK  180.00   0.0  0
 DE3  Var_01    NAM  CAH  CAA  CAB  122.03  30.0  2
 DE3  Var_02    HAG  CAG  CAD  CAB   94.53  30.0  2
 DE3  Var_03    CAL  CAJ  NAM  CAH   82.71  30.0  2
 DE3  Var_04    CAI  CAK  NAM  CAH  114.05  30.0  3
 DE3  Var_05    HAL  CAL  CAJ  NAM  178.67  30.0  3
 DE3  Var_06    HAI  CAI  CAK  NAM   58.33  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
 DE3  plan-1  CAA  0.020
 DE3  plan-1  CAB  0.020
 DE3  plan-1  CAC  0.020
 DE3  plan-1  CAD  0.020
 DE3  plan-1  CAE  0.020
 DE3  plan-1  CAF  0.020
 DE3  plan-1  CAG  0.020
 DE3  plan-1  CAH  0.020
 DE3  plan-1  HAB  0.020
 DE3  plan-1  HAC  0.020
 DE3  plan-1  HAE  0.020
 DE3  plan-1  HAF  0.020
 DE3  plan-2  CAA  0.020
 DE3  plan-2  CAH  0.020
 DE3  plan-2  CAJ  0.020
 DE3  plan-2  CAK  0.020
 DE3  plan-2  NAM  0.020
 DE3  plan-2  OAN  0.020

