# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 09:30:09 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 4-(diethylamino)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc(C=O)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
 3W9  3W9  4-(diethylamino)benzaldehyde  ligand  28  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3W9
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
 3W9  C13  C  C1    0   0.097   3.7630   0.3635   0.0942
 3W9  O01  O  O     0  -0.420   4.5640  -0.5082  -0.1853
 3W9  C12  C  CR6   0  -0.056   2.3198   0.2256   0.0587
 3W9  C10  C  CR16  0  -0.261   1.5077   1.3118   0.3931
 3W9  C08  C  CR16  0  -0.348   0.1346   1.2250   0.3708
 3W9  C05  C  CR6   0   0.420  -0.5126   0.0175   0.0140
 3W9  C09  C  CR16  0  -0.343   0.3208  -1.0810  -0.3239
 3W9  C11  C  CR16  0  -0.254   1.6892  -0.9712  -0.3024
 3W9  N02  N  NT    0  -0.489  -1.8622  -0.0861  -0.0035
 3W9  C04  C  CH2   0  -0.343  -2.7215   1.0157   0.3941
 3W9  C07  C  CH3   0  -0.657  -3.0192   1.9809  -0.7448
 3W9  C03  C  CH2   0  -0.342  -2.5390  -1.2977  -0.4353
 3W9  C06  C  CH3   0  -0.657  -2.7327  -2.3058   0.6880
 3W9  H1   H  H     0   0.179   4.1140   1.3643   0.4094
 3W9  H2   H  HCR6  0   0.260   1.9650   2.2538   0.6753
 3W9  H3   H  HCR6  0   0.268  -0.4365   2.1053   0.6256
 3W9  H4   H  HCR6  0   0.268  -0.1066  -2.0338  -0.5994
 3W9  H5   H  HCR6  0   0.259   2.2858  -1.8360  -0.5661
 3W9  H6   H  HCH2  0   0.262  -3.6541   0.5879   0.7648
 3W9  H7   H  HCH2  0   0.252  -2.2872   1.5439   1.2435
 3W9  H8   H  HCH3  0   0.234  -3.6778   2.7793  -0.4019
 3W9  H9   H  HCH3  0   0.230  -2.1092   2.4396  -1.1329
 3W9  H10  H  HCH3  0   0.231  -3.5160   1.4683  -1.5695
 3W9  H11  H  HCH2  0   0.262  -3.5090  -1.0044  -0.8395
 3W9  H12  H  HCH2  0   0.252  -2.0037  -1.7495  -1.2708
 3W9  H13  H  HCH3  0   0.231  -3.3172  -1.8767   1.5029
 3W9  H14  H  HCH3  0   0.234  -3.2669  -3.1828   0.3217
 3W9  H15  H  HCH3  0   0.230  -1.7792  -2.6402   1.0976

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
 3W9  C06  C03  single    1.522  0.020  1.522
 3W9  C03  N02  single    1.453  0.020  1.453
 3W9  C04  N02  single    1.453  0.020  1.453
 3W9  C04  C07  single    1.522  0.020  1.522
 3W9  N02  C05  single    1.354  0.020  1.354
 3W9  C05  C09  aromatic  1.420  0.020  1.420
 3W9  C05  C08  aromatic  1.416  0.020  1.416
 3W9  C09  C11  aromatic  1.373  0.020  1.373
 3W9  C08  C10  aromatic  1.376  0.020  1.376
 3W9  C11  C12  aromatic  1.400  0.020  1.400
 3W9  C10  C12  aromatic  1.397  0.020  1.397
 3W9  C12  C13  single    1.450  0.020  1.450
 3W9  C13  O01  double    1.216  0.020  1.216
 3W9  C13  H1   single    0.930  0.020  1.080
 3W9  C10  H2   single    0.930  0.020  1.080
 3W9  C08  H3   single    0.930  0.020  1.080
 3W9  C09  H4   single    0.930  0.020  1.080
 3W9  C11  H5   single    0.930  0.020  1.080
 3W9  C04  H6   single    0.970  0.020  1.090
 3W9  C04  H7   single    0.970  0.020  1.090
 3W9  C07  H8   single    0.970  0.020  1.090
 3W9  C07  H9   single    0.970  0.020  1.090
 3W9  C07  H10  single    0.970  0.020  1.090
 3W9  C03  H11  single    0.970  0.020  1.090
 3W9  C03  H12  single    0.970  0.020  1.090
 3W9  C06  H13  single    0.970  0.020  1.090
 3W9  C06  H14  single    0.970  0.020  1.090
 3W9  C06  H15  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
 3W9  H1   C13  C12  114.12  3.000
 3W9  H1   C13  O01  120.32  3.000
 3W9  C12  C13  O01  125.56  3.000
 3W9  C11  C12  C10  117.68  3.000
 3W9  C10  C12  C13  119.92  3.000
 3W9  C11  C12  C13  122.40  3.000
 3W9  H2   C10  C08  118.67  3.000
 3W9  H2   C10  C12  119.51  3.000
 3W9  C08  C10  C12  121.82  3.000
 3W9  H3   C08  C05  120.86  3.000
 3W9  H3   C08  C10  118.20  3.000
 3W9  C05  C08  C10  120.94  3.000
 3W9  N02  C05  C09  121.53  3.000
 3W9  C09  C05  C08  116.85  3.000
 3W9  N02  C05  C08  121.62  3.000
 3W9  H4   C09  C11  117.97  3.000
 3W9  H4   C09  C05  120.74  3.000
 3W9  C11  C09  C05  121.30  3.000
 3W9  H5   C11  C09  118.77  3.000
 3W9  H5   C11  C12  119.81  3.000
 3W9  C09  C11  C12  121.42  3.000
 3W9  C03  N02  C04  115.98  3.000
 3W9  C04  N02  C05  121.88  3.000
 3W9  C03  N02  C05  122.14  3.000
 3W9  H7   C04  H6   105.41  3.000
 3W9  H7   C04  C07  110.70  3.000
 3W9  H6   C04  C07  109.61  3.000
 3W9  H7   C04  N02  110.18  3.000
 3W9  H6   C04  N02  107.54  3.000
 3W9  C07  C04  N02  113.07  3.000
 3W9  H10  C07  H9   107.98  3.000
 3W9  H10  C07  H8   107.87  3.000
 3W9  H9   C07  H8   107.94  3.000
 3W9  H10  C07  C04  110.90  3.000
 3W9  H9   C07  C04  111.70  3.000
 3W9  H8   C07  C04  110.31  3.000
 3W9  H12  C03  H11  105.31  3.000
 3W9  H12  C03  C06  110.71  3.000
 3W9  H11  C03  C06  109.78  3.000
 3W9  H12  C03  N02  110.15  3.000
 3W9  H11  C03  N02  107.46  3.000
 3W9  C06  C03  N02  113.09  3.000
 3W9  H15  C06  H14  107.94  3.000
 3W9  H15  C06  H13  107.97  3.000
 3W9  H14  C06  H13  107.75  3.000
 3W9  H15  C06  C03  111.67  3.000
 3W9  H14  C06  C03  110.32  3.000
 3W9  H13  C06  C03  111.05  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
 3W9  CONST_01  C05  C09  C11  C12    0.00   0.0  0
 3W9  CONST_02  C05  C08  C10  C12    0.00   0.0  0
 3W9  CONST_03  C09  C05  C08  C10    0.00   0.0  0
 3W9  CONST_04  C09  C11  C12  C10    0.00   0.0  0
 3W9  CONST_05  C11  C09  C05  C08    0.00   0.0  0
 3W9  CONST_06  C11  C12  C10  C08    0.00   0.0  0
 3W9  CONST_07  C09  C11  C12  C13  180.00   0.0  0
 3W9  CONST_08  C08  C10  C12  C13  180.00   0.0  0
 3W9  CONST_09  N02  C05  C08  C10  180.00   0.0  0
 3W9  CONST_10  N02  C05  C09  C11  180.00   0.0  0
 3W9  CONST_11  H4   C09  C11  C12  180.00   0.0  0
 3W9  CONST_12  H3   C08  C10  C12  180.00   0.0  0
 3W9  CONST_13  H5   C11  C12  C10  180.00   0.0  0
 3W9  CONST_14  H2   C10  C08  C05  180.00   0.0  0
 3W9  CONST_15  C03  N02  C05  C08  180.00   0.0  0
 3W9  CONST_16  C04  N02  C05  C08    0.00   0.0  0
 3W9  CONST_17  C03  N02  C05  C09    0.00   0.0  0
 3W9  CONST_18  C04  N02  C05  C09  180.00   0.0  0
 3W9  Var_01    C11  C12  C13  O01    0.61  30.0  2
 3W9  Var_02    C06  C03  N02  C05   87.02  30.0  2
 3W9  Var_03    C07  C04  N02  C05   86.27  30.0  2
 3W9  Var_04    H13  C06  C03  N02   59.08  30.0  3
 3W9  Var_05    H8   C07  C04  N02  179.14  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
 3W9  plan-1  C13  0.020
 3W9  plan-1  C12  0.020
 3W9  plan-1  C10  0.020
 3W9  plan-1  C08  0.020
 3W9  plan-1  C05  0.020
 3W9  plan-1  C09  0.020
 3W9  plan-1  C11  0.020
 3W9  plan-1  N02  0.020
 3W9  plan-1  H2   0.020
 3W9  plan-1  H3   0.020
 3W9  plan-1  H4   0.020
 3W9  plan-1  H5   0.020
 3W9  plan-2  C05  0.020
 3W9  plan-2  N02  0.020
 3W9  plan-2  C04  0.020
 3W9  plan-2  C03  0.020
 3W9  plan-3  C13  0.020
 3W9  plan-3  O01  0.020
 3W9  plan-3  C12  0.020
 3W9  plan-3  H1   0.020

