# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 05:01:27 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: (2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)\C=C\C(=O)c1ccccc1O
#
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
 5KL  5KL  (2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one  ligand  27  14  .  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_5KL
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
 5KL  CAA  C  CH3   0  -0.542  -3.7135   1.6503   0.0384
 5KL  NAB  N  NT    0  -0.398  -3.6164   0.2063  -0.0045
 5KL  CAC  C  CH3   0  -0.517  -4.8517  -0.5444  -0.0908
 5KL  CAD  C  C1    0   0.120  -2.4380  -0.3945  -0.0192
 5KL  CAE  C  C1    0  -0.540  -1.2104   0.2234  -0.0075
 5KL  CAF  C  C     0   0.423  -0.0199  -0.5622  -0.0025
 5KL  OAN  O  O     0  -0.549  -0.0521  -1.8145   0.0290
 5KL  CAG  C  CR6   0  -0.165   1.3078   0.1013  -0.0341
 5KL  CAH  C  CR16  0  -0.310   1.4639   1.4911  -0.1064
 5KL  CAI  C  CR16  0  -0.270   2.7095   2.0848  -0.1355
 5KL  CAJ  C  CR16  0  -0.241   3.8477   1.2817  -0.0914
 5KL  CAK  C  CR16  0  -0.345   3.7340  -0.0917  -0.0209
 5KL  CAL  C  CR6   0   0.359   2.4737  -0.6975   0.0055
 5KL  OAM  O  OH1   0  -0.639   2.4168  -2.0254   0.0691
 5KL  H1   H  HCH3  0   0.255  -3.3218   2.1025  -0.8752
 5KL  H2   H  HCH3  0   0.272  -4.7557   1.9381   0.1437
 5KL  H3   H  HCH3  0   0.256  -3.1597   2.0516   0.8880
 5KL  H4   H  HCH3  0   0.253  -5.4876  -0.3383   0.7705
 5KL  H5   H  HCH3  0   0.253  -5.3997  -0.2793  -0.9958
 5KL  H6   H  HCH3  0   0.256  -4.6386  -1.6100  -0.1160
 5KL  H7   H  H     0   0.288  -2.4781  -1.4774  -0.0435
 5KL  H8   H  H     0   0.267  -1.1481   1.2999  -0.0101
 5KL  H9   H  HCR6  0   0.260   0.5947   2.1322  -0.1437
 5KL  H10  H  HCR6  0   0.257   2.7979   3.1610  -0.1913
 5KL  H11  H  HCR6  0   0.262   4.8314   1.7334  -0.1134
 5KL  H12  H  HCR6  0   0.263   4.6159  -0.7193   0.0138
 5KL  H13  H  HOH1  0   0.474   1.4410  -2.2488   0.0665

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
 5KL  CAC  NAB  single    1.448  0.020  1.448
 5KL  CAA  NAB  single    1.448  0.020  1.448
 5KL  NAB  CAD  single    1.323  0.020  1.323
 5KL  CAD  CAE  double    1.374  0.020  1.374
 5KL  CAE  CAF  single    1.426  0.020  1.426
 5KL  CAF  OAN  double    1.253  0.020  1.253
 5KL  CAF  CAG  single    1.485  0.020  1.485
 5KL  CAH  CAG  aromatic  1.400  0.020  1.400
 5KL  CAH  CAI  aromatic  1.380  0.020  1.380
 5KL  CAG  CAL  aromatic  1.414  0.020  1.414
 5KL  CAI  CAJ  aromatic  1.394  0.020  1.394
 5KL  CAL  OAM  single    1.331  0.020  1.331
 5KL  CAL  CAK  aromatic  1.399  0.020  1.399
 5KL  CAJ  CAK  aromatic  1.380  0.020  1.380
 5KL  CAA  H1   single    0.970  0.020  1.090
 5KL  CAA  H2   single    0.970  0.020  1.090
 5KL  CAA  H3   single    0.970  0.020  1.090
 5KL  CAC  H4   single    0.970  0.020  1.090
 5KL  CAC  H5   single    0.970  0.020  1.090
 5KL  CAC  H6   single    0.970  0.020  1.090
 5KL  CAD  H7   single    0.930  0.020  1.080
 5KL  CAE  H8   single    0.930  0.020  1.080
 5KL  CAH  H9   single    0.930  0.020  1.080
 5KL  CAI  H10  single    0.930  0.020  1.080
 5KL  CAJ  H11  single    0.930  0.020  1.080
 5KL  CAK  H12  single    0.930  0.020  1.080
 5KL  OAM  H13  single    0.850  0.020  0.980

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
 5KL  H3   CAA  H2   108.30  3.000
 5KL  H3   CAA  H1   108.50  3.000
 5KL  H2   CAA  H1   108.39  3.000
 5KL  H3   CAA  NAB  110.86  3.000
 5KL  H2   CAA  NAB  109.35  3.000
 5KL  H1   CAA  NAB  111.36  3.000
 5KL  CAD  NAB  CAC  121.59  3.000
 5KL  CAD  NAB  CAA  120.86  3.000
 5KL  CAC  NAB  CAA  117.49  3.000
 5KL  H6   CAC  H5   108.52  3.000
 5KL  H6   CAC  H4   108.53  3.000
 5KL  H5   CAC  H4   108.45  3.000
 5KL  H6   CAC  NAB  110.02  3.000
 5KL  H5   CAC  NAB  110.61  3.000
 5KL  H4   CAC  NAB  110.64  3.000
 5KL  H7   CAD  CAE  118.84  3.000
 5KL  H7   CAD  NAB  114.90  3.000
 5KL  CAE  CAD  NAB  126.26  3.000
 5KL  H8   CAE  CAF  120.10  3.000
 5KL  H8   CAE  CAD  120.03  3.000
 5KL  CAF  CAE  CAD  119.87  3.000
 5KL  CAG  CAF  OAN  118.05  3.000
 5KL  CAG  CAF  CAE  120.01  3.000
 5KL  OAN  CAF  CAE  121.94  3.000
 5KL  CAL  CAG  CAH  118.05  3.000
 5KL  CAL  CAG  CAF  118.97  3.000
 5KL  CAH  CAG  CAF  122.98  3.000
 5KL  H9   CAH  CAI  118.03  3.000
 5KL  H9   CAH  CAG  120.06  3.000
 5KL  CAI  CAH  CAG  121.91  3.000
 5KL  H10  CAI  CAJ  120.56  3.000
 5KL  H10  CAI  CAH  120.20  3.000
 5KL  CAJ  CAI  CAH  119.24  3.000
 5KL  H11  CAJ  CAK  119.42  3.000
 5KL  H11  CAJ  CAI  120.06  3.000
 5KL  CAK  CAJ  CAI  120.52  3.000
 5KL  H12  CAK  CAL  118.83  3.000
 5KL  H12  CAK  CAJ  120.75  3.000
 5KL  CAL  CAK  CAJ  120.42  3.000
 5KL  OAM  CAL  CAK  118.14  3.000
 5KL  CAK  CAL  CAG  119.86  3.000
 5KL  OAM  CAL  CAG  122.00  3.000
 5KL  H13  OAM  CAL  105.32  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
 5KL  CONST_01  CAJ  CAI  CAH  CAG     0.00   0.0  0
 5KL  CONST_02  CAJ  CAK  CAL  CAG     0.00   0.0  0
 5KL  CONST_03  CAK  CAL  CAG  CAH     0.00   0.0  0
 5KL  CONST_04  CAK  CAJ  CAI  CAH     0.00   0.0  0
 5KL  CONST_05  CAL  CAG  CAH  CAI     0.00   0.0  0
 5KL  CONST_06  CAL  CAK  CAJ  CAI     0.00   0.0  0
 5KL  CONST_07  CAI  CAH  CAG  CAF   180.00   0.0  0
 5KL  CONST_08  CAK  CAL  CAG  CAF   180.00   0.0  0
 5KL  CONST_09  OAM  CAL  CAG  CAH   180.00   0.0  0
 5KL  CONST_10  OAM  CAL  CAK  CAJ   180.00   0.0  0
 5KL  CONST_11  H10  CAI  CAH  CAG   180.00   0.0  0
 5KL  CONST_12  H12  CAK  CAL  CAG   180.00   0.0  0
 5KL  CONST_13  H11  CAJ  CAI  CAH   180.00   0.0  0
 5KL  CONST_14  H9   CAH  CAI  CAJ   180.00   0.0  0
 5KL  Var_01    CAH  CAG  CAF  CAE    -1.79  30.0  2
 5KL  Var_02    CAG  CAF  CAE  CAD   178.02  30.0  2
 5KL  Var_03    CAF  CAE  CAD  NAB   178.90   0.0  2
 5KL  Var_04    CAE  CAD  NAB  CAA    -0.52  30.0  2
 5KL  Var_05    H4   CAC  NAB  CAA   -60.11  30.0  3
 5KL  Var_06    H1   CAA  NAB  CAC  -111.49  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
 5KL  plan-1  CAF  0.020
 5KL  plan-1  CAG  0.020
 5KL  plan-1  CAH  0.020
 5KL  plan-1  CAI  0.020
 5KL  plan-1  CAJ  0.020
 5KL  plan-1  CAK  0.020
 5KL  plan-1  CAL  0.020
 5KL  plan-1  OAM  0.020
 5KL  plan-1  H9   0.020
 5KL  plan-1  H10  0.020
 5KL  plan-1  H11  0.020
 5KL  plan-1  H12  0.020
 5KL  plan-2  CAE  0.020
 5KL  plan-2  CAF  0.020
 5KL  plan-2  OAN  0.020
 5KL  plan-2  CAG  0.020
 5KL  plan-3  NAB  0.020
 5KL  plan-3  CAD  0.020
 5KL  plan-3  CAE  0.020
 5KL  plan-3  CAF  0.020
 5KL  plan-3  H7   0.020
 5KL  plan-3  H8   0.020

