# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 10:21:00 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: ~{N}-(3-fluorophenyl)-4-oxidanylidene-chromene-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(NC(=O)C2=COc3ccccc3C2=O)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
 E98  E98  ~{N}-(3-fluorophenyl)-4-oxidanylidene-chromene-3-carboxamide  ligand  31  21  .  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_E98
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
 E98  OAB  O  O     0  -0.448  -0.7758  -1.5118  -0.0202
 E98  CAS  C  CR6   0   0.483  -1.4952  -0.5170  -0.0295
 E98  CAU  C  CR66  0  -0.093  -2.9546  -0.6330  -0.0822
 E98  CAJ  C  CR16  0  -0.284  -3.5876  -1.8809  -0.1300
 E98  CAE  C  CR16  0  -0.241  -4.9616  -1.9622  -0.1794
 E98  CAD  C  CR16  0  -0.244  -5.7325  -0.7962  -0.1810
 E98  CAI  C  CR16  0  -0.319  -5.1342   0.4460  -0.1343
 E98  CAT  C  CR66  0   0.366  -3.7472   0.5097  -0.0859
 E98  OAN  O  O     0  -0.409  -3.1884   1.7451  -0.0405
 E98  CAK  C  CR16  0   0.101  -1.8788   1.8753   0.0022
 E98  CAR  C  CR6   0  -0.371  -0.9939   0.8501   0.0097
 E98  CAO  C  C     0   0.577   0.4488   1.2372   0.0565
 E98  OAA  O  O     0  -0.466   0.7791   2.4117   0.0752
 E98  NAM  N  NH1   0  -0.796   1.3114   0.1969   0.0753
 E98  CAQ  C  CR6   0   0.410   2.7043   0.2139   0.1151
 E98  CAL  C  CR16  0  -0.523   3.3259  -1.0387   0.1397
 E98  CAP  C  CR6   0   0.542   4.7005  -1.1098   0.1779
 E98  FAC  F  F     0  -0.315   5.2726  -2.3237   0.2008
 E98  CAG  C  CR16  0  -0.426   5.5057   0.0125   0.1922
 E98  CAF  C  CR16  0  -0.231   4.8748   1.2470   0.1668
 E98  CAH  C  CR16  0  -0.327   3.4922   1.3674   0.1287
 E98  H1   H  HCR6  0   0.278  -2.9843  -2.7786  -0.1278
 E98  H2   H  HCR6  0   0.275  -5.4461  -2.9282  -0.2165
 E98  H3   H  HCR6  0   0.282  -6.8113  -0.8640  -0.2183
 E98  H4   H  HCR6  0   0.293  -5.7219   1.3542  -0.1347
 E98  H5   H  HCR6  0   0.325  -1.5741   2.9125   0.0311
 E98  H6   H  HNH1  0   0.439   0.8713  -0.7216   0.0550
 E98  H7   H  HCR6  0   0.289   2.7387  -1.9492   0.1295
 E98  H8   H  HCR6  0   0.280   6.5834  -0.0739   0.2203
 E98  H9   H  HCR6  0   0.271   5.4768   2.1458   0.1765
 E98  H10  H  HCR6  0   0.284   3.0467   2.3472   0.1095

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
 E98  CAE  CAD  aromatic  1.398  0.020  1.398
 E98  CAE  CAJ  aromatic  1.377  0.020  1.377
 E98  CAD  CAI  aromatic  1.380  0.020  1.380
 E98  CAJ  CAU  aromatic  1.400  0.020  1.400
 E98  CAI  CAT  aromatic  1.389  0.020  1.389
 E98  CAU  CAT  aromatic  1.391  0.020  1.391
 E98  CAU  CAS  single    1.465  0.020  1.465
 E98  CAT  OAN  single    1.357  0.020  1.357
 E98  OAB  CAS  double    1.228  0.020  1.228
 E98  CAS  CAR  single    1.457  0.020  1.457
 E98  OAN  CAK  single    1.317  0.020  1.317
 E98  CAK  CAR  double    1.354  0.020  1.354
 E98  CAR  CAO  single    1.494  0.020  1.494
 E98  CAO  NAM  single    1.352  0.020  1.352
 E98  CAO  OAA  double    1.220  0.020  1.220
 E98  NAM  CAQ  single    1.394  0.020  1.394
 E98  CAQ  CAH  aromatic  1.397  0.020  1.397
 E98  CAQ  CAL  aromatic  1.399  0.020  1.399
 E98  CAH  CAF  aromatic  1.388  0.020  1.388
 E98  CAL  CAP  aromatic  1.377  0.020  1.377
 E98  CAF  CAG  aromatic  1.387  0.020  1.387
 E98  CAP  CAG  aromatic  1.381  0.020  1.381
 E98  CAP  FAC  single    1.342  0.020  1.342
 E98  CAJ  H1   single    0.930  0.020  1.080
 E98  CAE  H2   single    0.930  0.020  1.080
 E98  CAD  H3   single    0.930  0.020  1.080
 E98  CAI  H4   single    0.930  0.020  1.080
 E98  CAK  H5   single    0.930  0.020  1.080
 E98  NAM  H6   single    0.860  0.020  1.020
 E98  CAL  H7   single    0.930  0.020  1.080
 E98  CAG  H8   single    0.930  0.020  1.080
 E98  CAF  H9   single    0.930  0.020  1.080
 E98  CAH  H10  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
 E98  CAR  CAS  CAU  114.72  3.000
 E98  CAR  CAS  OAB  123.96  3.000
 E98  CAU  CAS  OAB  121.33  3.000
 E98  CAT  CAU  CAJ  118.33  3.000
 E98  CAT  CAU  CAS  120.19  3.000
 E98  CAJ  CAU  CAS  121.48  3.000
 E98  H1   CAJ  CAE  120.50  3.000
 E98  H1   CAJ  CAU  119.18  3.000
 E98  CAE  CAJ  CAU  120.32  3.000
 E98  H2   CAE  CAD  119.87  3.000
 E98  H2   CAE  CAJ  120.07  3.000
 E98  CAD  CAE  CAJ  120.06  3.000
 E98  H3   CAD  CAI  119.36  3.000
 E98  H3   CAD  CAE  119.86  3.000
 E98  CAI  CAD  CAE  120.79  3.000
 E98  H4   CAI  CAT  120.26  3.000
 E98  H4   CAI  CAD  121.35  3.000
 E98  CAT  CAI  CAD  118.39  3.000
 E98  OAN  CAT  CAI  117.01  3.000
 E98  OAN  CAT  CAU  120.89  3.000
 E98  CAI  CAT  CAU  122.10  3.000
 E98  CAK  OAN  CAT  120.06  3.000
 E98  H5   CAK  CAR  122.80  3.000
 E98  H5   CAK  OAN  112.09  3.000
 E98  CAR  CAK  OAN  125.11  3.000
 E98  CAO  CAR  CAK  115.78  3.000
 E98  CAO  CAR  CAS  125.18  3.000
 E98  CAK  CAR  CAS  119.04  3.000
 E98  NAM  CAO  OAA  124.61  3.000
 E98  OAA  CAO  CAR  120.74  3.000
 E98  NAM  CAO  CAR  114.65  3.000
 E98  H6   NAM  CAQ  116.32  3.000
 E98  H6   NAM  CAO  114.71  3.000
 E98  CAQ  NAM  CAO  128.97  3.000
 E98  CAH  CAQ  CAL  119.26  3.000
 E98  CAL  CAQ  NAM  115.71  3.000
 E98  CAH  CAQ  NAM  125.04  3.000
 E98  H7   CAL  CAP  119.86  3.000
 E98  H7   CAL  CAQ  120.77  3.000
 E98  CAP  CAL  CAQ  119.37  3.000
 E98  CAG  CAP  FAC  119.09  3.000
 E98  FAC  CAP  CAL  118.21  3.000
 E98  CAG  CAP  CAL  122.70  3.000
 E98  H8   CAG  CAF  121.67  3.000
 E98  H8   CAG  CAP  121.07  3.000
 E98  CAF  CAG  CAP  117.25  3.000
 E98  H9   CAF  CAH  118.84  3.000
 E98  H9   CAF  CAG  119.10  3.000
 E98  CAH  CAF  CAG  122.06  3.000
 E98  H10  CAH  CAF  119.44  3.000
 E98  H10  CAH  CAQ  121.20  3.000
 E98  CAF  CAH  CAQ  119.36  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
 E98  CONST_01  CAD  CAE  CAJ  CAU    0.00   0.0  0
 E98  CONST_02  CAD  CAI  CAT  CAU    0.00   0.0  0
 E98  CONST_03  CAI  CAD  CAE  CAJ    0.00   0.0  0
 E98  CONST_04  CAI  CAT  CAU  CAJ    0.00   0.0  0
 E98  CONST_05  CAT  CAI  CAD  CAE    0.00   0.0  0
 E98  CONST_06  CAT  CAU  CAJ  CAE    0.00   0.0  0
 E98  CONST_07  CAG  CAF  CAH  CAQ    0.00   0.0  0
 E98  CONST_08  CAG  CAP  CAL  CAQ    0.00   0.0  0
 E98  CONST_09  CAF  CAH  CAQ  CAL    0.00   0.0  0
 E98  CONST_10  CAF  CAG  CAP  CAL    0.00   0.0  0
 E98  CONST_11  CAH  CAQ  CAL  CAP    0.00   0.0  0
 E98  CONST_12  CAH  CAF  CAG  CAP    0.00   0.0  0
 E98  CONST_13  CAF  CAH  CAQ  NAM  180.00   0.0  0
 E98  CONST_14  CAP  CAL  CAQ  NAM  180.00   0.0  0
 E98  CONST_15  FAC  CAP  CAL  CAQ  180.00   0.0  0
 E98  CONST_16  CAF  CAG  CAP  FAC  180.00   0.0  0
 E98  CONST_17  H1   CAJ  CAU  CAS    0.00   0.0  0
 E98  CONST_18  H2   CAE  CAJ  CAU  180.00   0.0  0
 E98  CONST_19  H4   CAI  CAT  CAU  180.00   0.0  0
 E98  CONST_20  H3   CAD  CAE  CAJ  180.00   0.0  0
 E98  CONST_21  H9   CAF  CAH  CAQ  180.00   0.0  0
 E98  CONST_22  H10  CAH  CAQ  CAL  180.00   0.0  0
 E98  CONST_23  H8   CAG  CAP  CAL  180.00   0.0  0
 E98  CONST_24  H7   CAL  CAP  CAG  180.00   0.0  0
 E98  CONST_25  CAQ  NAM  CAO  CAR  180.00   0.0  0
 E98  CONST_26  CAH  CAQ  NAM  CAO    0.00   0.0  0
 E98  CONST_27  CAL  CAQ  NAM  CAO  180.00   0.0  0
 E98  CONST_28  H6   NAM  CAQ  CAL    0.00   0.0  0
 E98  CONST_29  CAQ  NAM  CAO  OAA    0.00   0.0  0
 E98  Var_01    OAN  CAK  CAR  CAS   -0.11  30.0  1
 E98  Var_02    CAK  CAR  CAS  CAU    0.34  30.0  1
 E98  Var_03    CAR  CAS  CAU  CAJ  179.71  30.0  1
 E98  Var_04    CAR  CAK  OAN  CAT   -0.22  30.0  1
 E98  Var_05    NAM  CAO  CAR  CAS   -0.67  30.0  2

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
 E98  plan-1  NAM  0.020
 E98  plan-1  CAQ  0.020
 E98  plan-1  CAL  0.020
 E98  plan-1  CAP  0.020
 E98  plan-1  FAC  0.020
 E98  plan-1  CAG  0.020
 E98  plan-1  CAF  0.020
 E98  plan-1  CAH  0.020
 E98  plan-1  H7   0.020
 E98  plan-1  H8   0.020
 E98  plan-1  H9   0.020
 E98  plan-1  H10  0.020
 E98  plan-2  CAS  0.020
 E98  plan-2  CAU  0.020
 E98  plan-2  CAJ  0.020
 E98  plan-2  CAE  0.020
 E98  plan-2  CAD  0.020
 E98  plan-2  CAI  0.020
 E98  plan-2  CAT  0.020
 E98  plan-2  OAN  0.020
 E98  plan-2  H1   0.020
 E98  plan-2  H2   0.020
 E98  plan-2  H3   0.020
 E98  plan-2  H4   0.020
 E98  plan-3  CAR  0.020
 E98  plan-3  CAO  0.020
 E98  plan-3  OAA  0.020
 E98  plan-3  NAM  0.020
 E98  plan-3  CAQ  0.020
 E98  plan-3  H6   0.020
 E98  plan-4  OAB  0.020
 E98  plan-4  CAS  0.020
 E98  plan-4  CAU  0.020
 E98  plan-4  CAR  0.020

