# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 21:48:37 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(N\C=C2/C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)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
 KC5  KC5  (4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one  ligand  42  27  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KC5
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
 KC5  CAA  C   CH3   0  -0.437   7.9641   3.1278   0.0814
 KC5  CAF  C   C1    0   0.069   1.8842  -0.6251  -0.0358
 KC5  CAG  C   CH2   0  -0.588  -0.5010  -3.5584  -0.6047
 KC5  CAH  C   CR16  0  -0.326   5.5016  -0.9629   0.3232
 KC5  CAI  C   CR16  0  -0.311   4.3186   1.0602  -0.1749
 KC5  CAJ  C   CR16  0  -0.327   6.6866  -0.2592   0.3930
 KC5  CAK  C   CR16  0  -0.372   5.5075   1.7736  -0.0953
 KC5  CAL  C   CH2   0  -0.519  -1.7539  -2.9837   0.0602
 KC5  CAM  C   CR16  0  -0.305  -2.6988   1.9596  -0.1044
 KC5  CAQ  C   C     0   0.383   0.7991  -2.8487  -0.2865
 KC5  CAR  C   CR6   0  -0.215  -4.0815   1.9444  -0.0109
 KC5  CAS  C   CR6   0   0.372   4.2997  -0.3112   0.0438
 KC5  CAT  C   CR6   0   0.491  -4.8231   0.7562   0.0876
 KC5  CAU  C   CR6   0   0.371   6.7039   1.1221   0.1904
 KC5  CAV  C   CR6   0  -0.363  -4.1423  -0.4583   0.0851
 KC5  CAW  C   C     0  -0.264   0.7520  -1.4017  -0.1473
 KC5  CAX  C   CR56  0   0.319  -2.0764   0.7341  -0.0984
 KC5  CAY  C   CR5   0  -0.011  -1.7390  -1.4953  -0.0415
 KC5  CAZ  C   CR5   0   0.352  -0.5630  -0.8210  -0.1310
 KC5  CBA  C   CR56  0   0.217  -2.7547  -0.4885  -0.0124
 KC5  OAC  O   OH1   0  -0.600  -6.1579   0.7294   0.1846
 KC5  OAO  O   O2    0  -0.471   7.9022   1.7300   0.2835
 KC5  OAP  O   O     0  -0.482  -0.7398   0.5218  -0.1732
 KC5  CL1  CL  CL    0  -0.104  -4.9485   3.4453  -0.0136
 KC5  CL2  CL  CL    0  -0.105  -5.0494  -1.9192   0.2157
 KC5  H1   H   HCH3  0   0.228   7.6370   3.4101  -0.9226
 KC5  H2   H   HCH3  0   0.228   7.3635   3.6739   0.8136
 KC5  H3   H   HCH3  0   0.261   9.0061   3.4121   0.2030
 KC5  H4   H   H     0   0.301   1.7738   0.4489   0.0461
 KC5  H5   H   HCH2  0   0.272  -0.3906  -4.6175  -0.3732
 KC5  H6   H   HCH2  0   0.278  -0.6170  -3.4829  -1.6926
 KC5  H7   H   HCR6  0   0.276   5.5098  -2.0333   0.4896
 KC5  H8   H   HCR6  0   0.281   3.4170   1.6046  -0.4231
 KC5  H9   H   HCR6  0   0.270   7.6099  -0.7806   0.6118
 KC5  H10  H   HCR6  0   0.286   5.4734   2.8399  -0.2702
 KC5  H11  H   HCH2  0   0.258  -2.6334  -3.4082  -0.4215
 KC5  H12  H   HCH2  0   0.256  -1.8002  -3.2892   1.1102
 KC5  H13  H   HCR6  0   0.300  -2.1490   2.8878  -0.1769
 KC5  H15  H   HOH1  0   0.474  -6.5214   1.6243   0.2003
 KC5  H14  H   HNH1  0   0.428   3.2339  -2.0899  -0.0357
 KC5  NAN  N   NH1   0  -0.713   3.1316  -1.0800  -0.0126
 KC5  OAB  O   O     0  -0.457   1.8520  -3.4768  -0.2242

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
 KC5  CL1  CAR  single    1.733  0.020  1.733
 KC5  CAA  OAO  single    1.414  0.020  1.414
 KC5  CAR  CAM  aromatic  1.386  0.020  1.386
 KC5  CAR  CAT  aromatic  1.404  0.020  1.404
 KC5  CAM  CAX  aromatic  1.375  0.020  1.375
 KC5  OAC  CAT  single    1.339  0.020  1.339
 KC5  CAT  CAV  aromatic  1.392  0.020  1.392
 KC5  CAJ  CAH  aromatic  1.380  0.020  1.380
 KC5  CAJ  CAU  aromatic  1.396  0.020  1.396
 KC5  CAX  OAP  aromatic  1.355  0.020  1.355
 KC5  CAX  CBA  aromatic  1.401  0.020  1.401
 KC5  OAO  CAU  single    1.347  0.020  1.347
 KC5  OAP  CAZ  aromatic  1.355  0.020  1.355
 KC5  CAH  CAS  aromatic  1.396  0.020  1.396
 KC5  CAU  CAK  aromatic  1.392  0.020  1.392
 KC5  CAV  CBA  aromatic  1.391  0.020  1.391
 KC5  CAV  CL2  single    1.725  0.020  1.725
 KC5  CBA  CAY  aromatic  1.430  0.020  1.430
 KC5  CAZ  CAY  aromatic  1.359  0.020  1.359
 KC5  CAZ  CAW  single    1.438  0.020  1.438
 KC5  CAF  CAW  double    1.377  0.020  1.377
 KC5  CAF  NAN  single    1.328  0.020  1.328
 KC5  CAS  NAN  single    1.399  0.020  1.399
 KC5  CAS  CAI  aromatic  1.389  0.020  1.389
 KC5  CAK  CAI  aromatic  1.389  0.020  1.389
 KC5  CAY  CAL  single    1.492  0.020  1.492
 KC5  CAW  CAQ  single    1.454  0.020  1.454
 KC5  CAL  CAG  single    1.530  0.020  1.530
 KC5  CAQ  CAG  single    1.515  0.020  1.515
 KC5  CAQ  OAB  double    1.228  0.020  1.228
 KC5  CAA  H1   single    0.970  0.020  1.090
 KC5  CAA  H2   single    0.970  0.020  1.090
 KC5  CAA  H3   single    0.970  0.020  1.090
 KC5  CAF  H4   single    0.930  0.020  1.080
 KC5  CAG  H5   single    0.970  0.020  1.090
 KC5  CAG  H6   single    0.970  0.020  1.090
 KC5  CAH  H7   single    0.930  0.020  1.080
 KC5  CAI  H8   single    0.930  0.020  1.080
 KC5  CAJ  H9   single    0.930  0.020  1.080
 KC5  CAK  H10  single    0.930  0.020  1.080
 KC5  CAL  H11  single    0.970  0.020  1.090
 KC5  CAL  H12  single    0.970  0.020  1.090
 KC5  CAM  H13  single    0.930  0.020  1.080
 KC5  OAC  H15  single    0.850  0.020  0.980
 KC5  NAN  H14  single    0.860  0.020  1.020

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
 KC5  H3   CAA  H2   108.73  3.000
 KC5  H3   CAA  H1   108.79  3.000
 KC5  H2   CAA  H1   108.77  3.000
 KC5  H3   CAA  OAO  106.54  3.000
 KC5  H2   CAA  OAO  111.97  3.000
 KC5  H1   CAA  OAO  111.94  3.000
 KC5  H4   CAF  NAN  115.74  3.000
 KC5  H4   CAF  CAW  118.79  3.000
 KC5  NAN  CAF  CAW  125.47  3.000
 KC5  H6   CAG  H5   106.76  3.000
 KC5  H6   CAG  CAQ  105.48  3.000
 KC5  H5   CAG  CAQ  108.89  3.000
 KC5  H6   CAG  CAL  108.57  3.000
 KC5  H5   CAG  CAL  110.83  3.000
 KC5  CAQ  CAG  CAL  115.81  3.000
 KC5  H7   CAH  CAS  119.92  3.000
 KC5  H7   CAH  CAJ  119.31  3.000
 KC5  CAS  CAH  CAJ  120.77  3.000
 KC5  H8   CAI  CAS  121.44  3.000
 KC5  H8   CAI  CAK  117.90  3.000
 KC5  CAS  CAI  CAK  120.65  3.000
 KC5  H9   CAJ  CAU  119.68  3.000
 KC5  H9   CAJ  CAH  119.80  3.000
 KC5  CAU  CAJ  CAH  120.52  3.000
 KC5  H10  CAK  CAU  121.47  3.000
 KC5  H10  CAK  CAI  118.06  3.000
 KC5  CAU  CAK  CAI  120.47  3.000
 KC5  H12  CAL  H11  106.34  3.000
 KC5  H12  CAL  CAY  110.13  3.000
 KC5  H11  CAL  CAY  111.52  3.000
 KC5  H12  CAL  CAG  110.28  3.000
 KC5  H11  CAL  CAG  108.83  3.000
 KC5  CAY  CAL  CAG  109.69  3.000
 KC5  H13  CAM  CAX  122.37  3.000
 KC5  H13  CAM  CAR  121.42  3.000
 KC5  CAX  CAM  CAR  116.21  3.000
 KC5  OAB  CAQ  CAW  122.14  3.000
 KC5  OAB  CAQ  CAG  120.46  3.000
 KC5  CAW  CAQ  CAG  117.28  3.000
 KC5  CL1  CAR  CAT  117.95  3.000
 KC5  CAT  CAR  CAM  122.75  3.000
 KC5  CL1  CAR  CAM  119.30  3.000
 KC5  NAN  CAS  CAI  123.19  3.000
 KC5  CAI  CAS  CAH  118.75  3.000
 KC5  NAN  CAS  CAH  118.06  3.000
 KC5  OAC  CAT  CAV  118.05  3.000
 KC5  CAV  CAT  CAR  118.67  3.000
 KC5  OAC  CAT  CAR  123.28  3.000
 KC5  OAO  CAU  CAK  124.59  3.000
 KC5  CAK  CAU  CAJ  118.83  3.000
 KC5  OAO  CAU  CAJ  116.58  3.000
 KC5  CL2  CAV  CBA  120.76  3.000
 KC5  CL2  CAV  CAT  118.78  3.000
 KC5  CBA  CAV  CAT  120.45  3.000
 KC5  CAZ  CAW  CAQ  115.63  3.000
 KC5  CAQ  CAW  CAF  122.83  3.000
 KC5  CAZ  CAW  CAF  121.55  3.000
 KC5  OAP  CAX  CBA  110.13  3.000
 KC5  CBA  CAX  CAM  124.00  3.000
 KC5  OAP  CAX  CAM  125.87  3.000
 KC5  CBA  CAY  CAZ  105.46  3.000
 KC5  CAZ  CAY  CAL  120.55  3.000
 KC5  CBA  CAY  CAL  133.92  3.000
 KC5  OAP  CAZ  CAY  112.39  3.000
 KC5  CAY  CAZ  CAW  126.30  3.000
 KC5  OAP  CAZ  CAW  121.28  3.000
 KC5  CAY  CBA  CAX  105.62  3.000
 KC5  CAY  CBA  CAV  136.46  3.000
 KC5  CAX  CBA  CAV  117.92  3.000
 KC5  H15  OAC  CAT  110.97  3.000
 KC5  CAU  OAO  CAA  118.38  3.000
 KC5  CAZ  OAP  CAX  106.39  3.000
 KC5  H14  NAN  CAS  117.60  3.000
 KC5  H14  NAN  CAF  115.78  3.000
 KC5  CAS  NAN  CAF  126.62  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
 KC5  CONST_01  CAK  CAU  CAJ  CAH     0.00   0.0  0
 KC5  CONST_02  CAK  CAI  CAS  CAH     0.00   0.0  0
 KC5  CONST_03  CAJ  CAH  CAS  CAI     0.00   0.0  0
 KC5  CONST_04  CAJ  CAU  CAK  CAI     0.00   0.0  0
 KC5  CONST_05  CAV  CAT  CAR  CAM     0.00   0.0  0
 KC5  CONST_06  CAZ  OAP  CAX  CAM   180.00   0.0  0
 KC5  CONST_07  CAV  CBA  CAX  CAM     0.00   0.0  0
 KC5  CONST_08  CAY  CBA  CAX  CAM   180.00   0.0  0
 KC5  CONST_09  OAP  CAX  CAM  CAR   180.00   0.0  0
 KC5  CONST_10  CBA  CAX  CAM  CAR     0.00   0.0  0
 KC5  CONST_11  CBA  CAV  CAT  CAR     0.00   0.0  0
 KC5  CONST_12  CAU  CAJ  CAH  CAS     0.00   0.0  0
 KC5  CONST_13  CAU  CAK  CAI  CAS     0.00   0.0  0
 KC5  CONST_14  CAX  CAM  CAR  CAT     0.00   0.0  0
 KC5  CONST_15  CAX  CBA  CAV  CAT     0.00   0.0  0
 KC5  CONST_16  CAY  CBA  CAV  CAT   180.00   0.0  0
 KC5  CONST_17  OAP  CAX  CBA  CAV   180.00   0.0  0
 KC5  CONST_18  CAZ  CAY  CBA  CAV   180.00   0.0  0
 KC5  CONST_19  CAY  CAZ  OAP  CAX     0.00   0.0  0
 KC5  CONST_20  CAZ  CAY  CBA  CAX     0.00   0.0  0
 KC5  CONST_21  OAP  CAX  CBA  CAY     0.00   0.0  0
 KC5  CONST_22  CBA  CAX  OAP  CAZ     0.00   0.0  0
 KC5  CONST_23  OAP  CAZ  CAY  CBA     0.00   0.0  0
 KC5  CONST_24  OAO  CAU  CAJ  CAH   180.00   0.0  0
 KC5  CONST_25  OAO  CAU  CAK  CAI   180.00   0.0  0
 KC5  CONST_26  NAN  CAS  CAH  CAJ   180.00   0.0  0
 KC5  CONST_27  NAN  CAS  CAI  CAK   180.00   0.0  0
 KC5  CONST_28  OAC  CAT  CAR  CAM   180.00   0.0  0
 KC5  CONST_29  CL2  CAV  CAT  CAR   180.00   0.0  0
 KC5  CONST_30  CL1  CAR  CAT  CAV   180.00   0.0  0
 KC5  CONST_31  CL1  CAR  CAM  CAX   180.00   0.0  0
 KC5  CONST_32  CL2  CAV  CBA  CAX   180.00   0.0  0
 KC5  CONST_33  CL2  CAV  CBA  CAY     0.00   0.0  0
 KC5  CONST_34  OAC  CAT  CAV  CBA   180.00   0.0  0
 KC5  CONST_35  H8   CAI  CAS  CAH   180.00   0.0  0
 KC5  CONST_36  H7   CAH  CAS  CAI   180.00   0.0  0
 KC5  CONST_37  H10  CAK  CAU  CAJ   180.00   0.0  0
 KC5  CONST_38  H9   CAJ  CAU  CAK   180.00   0.0  0
 KC5  CONST_39  H13  CAM  CAR  CAT   180.00   0.0  0
 KC5  CONST_40  CAH  CAS  NAN  CAF   180.00   0.0  0
 KC5  CONST_41  CAI  CAS  NAN  CAF     0.00   0.0  0
 KC5  CONST_42  CAW  CAF  NAN  CAS   180.00   0.0  0
 KC5  CONST_43  H14  NAN  CAS  CAH     0.00   0.0  0
 KC5  CONST_44  H4   CAF  NAN  CAS     0.00   0.0  0
 KC5  Var_01    CBA  CAY  CAL  CAG   156.26  30.0  1
 KC5  Var_02    CAZ  CAW  CAQ  CAG     8.91  30.0  1
 KC5  Var_03    CAW  CAQ  CAG  CAL   -36.73  30.0  1
 KC5  Var_04    OAP  CAZ  CAW  CAQ  -171.74  30.0  1
 KC5  Var_05    CAY  CAL  CAG  CAQ    44.14  30.0  1
 KC5  Var_06    CAJ  CAU  OAO  CAA   179.83  30.0  2
 KC5  Var_07    NAN  CAF  CAW  CAQ    -1.46  30.0  2
 KC5  Var_08    H1   CAA  OAO  CAU   -61.39  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
 KC5  plan-1  CAH  0.020
 KC5  plan-1  CAI  0.020
 KC5  plan-1  CAJ  0.020
 KC5  plan-1  CAK  0.020
 KC5  plan-1  CAS  0.020
 KC5  plan-1  CAU  0.020
 KC5  plan-1  OAO  0.020
 KC5  plan-1  H7   0.020
 KC5  plan-1  H8   0.020
 KC5  plan-1  H9   0.020
 KC5  plan-1  H10  0.020
 KC5  plan-1  NAN  0.020
 KC5  plan-2  CAL  0.020
 KC5  plan-2  CAM  0.020
 KC5  plan-2  CAR  0.020
 KC5  plan-2  CAT  0.020
 KC5  plan-2  CAV  0.020
 KC5  plan-2  CAW  0.020
 KC5  plan-2  CAX  0.020
 KC5  plan-2  CAY  0.020
 KC5  plan-2  CAZ  0.020
 KC5  plan-2  CBA  0.020
 KC5  plan-2  OAC  0.020
 KC5  plan-2  OAP  0.020
 KC5  plan-2  CL1  0.020
 KC5  plan-2  CL2  0.020
 KC5  plan-2  H13  0.020
 KC5  plan-3  CAF  0.020
 KC5  plan-3  CAS  0.020
 KC5  plan-3  H14  0.020
 KC5  plan-3  NAN  0.020
 KC5  plan-4  CAG  0.020
 KC5  plan-4  CAQ  0.020
 KC5  plan-4  CAW  0.020
 KC5  plan-4  OAB  0.020

