# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 03:25:18 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-(4-oxo-4H-chromen-2-yl)benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N
#
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
 1UZ  1UZ  4-(4-oxo-4H-chromen-2-yl)benzonitrile  ligand  28  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1UZ
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
 1UZ  CAC  C  CR16  0  -0.515  -0.7398   1.5822  -0.2188
 1UZ  CAB  C  CR6   0   0.464  -2.1809   1.7187  -0.2344
 1UZ  OAA  O  O     0  -0.436  -2.7496   2.7904  -0.3893
 1UZ  CAK  C  CR66  0  -0.129  -2.9057   0.4542  -0.0579
 1UZ  CAJ  C  CR16  0  -0.291  -4.3034   0.3967  -0.0604
 1UZ  CAI  C  CR16  0  -0.243  -4.9536  -0.8062   0.1059
 1UZ  CAH  C  CR16  0  -0.248  -4.2146  -1.9806   0.2773
 1UZ  CAG  C  CR16  0  -0.328  -2.8354  -1.9522   0.2825
 1UZ  CAF  C  CR66  0   0.372  -2.1933  -0.7293   0.1134
 1UZ  OAE  O  O     0  -0.463  -0.8403  -0.7449   0.1306
 1UZ  CAD  C  CR6   0   0.410  -0.1452   0.3851  -0.0337
 1UZ  CAL  C  CR6   0   0.044   1.3068   0.1613  -0.0111
 1UZ  CAM  C  CR16  0  -0.265   1.8375  -1.0872  -0.3411
 1UZ  CAN  C  CR16  0  -0.222   3.2052  -1.2869  -0.3401
 1UZ  CAO  C  CR6   0   0.003   4.0563  -0.2381   0.0022
 1UZ  CAR  C  CSP   0   0.062   5.4688  -0.4434   0.0066
 1UZ  NAS  N  NS    0  -0.242   6.6088  -0.6086   0.0094
 1UZ  CAP  C  CR16  0  -0.218   3.5363   1.0093   0.3445
 1UZ  CAQ  C  CR16  0  -0.291   2.1689   1.2018   0.3377
 1UZ  H1   H  HCR6  0   0.287  -0.1344   2.4635  -0.3774
 1UZ  H2   H  HCR6  0   0.272  -4.8664   1.3106  -0.1959
 1UZ  H3   H  HCR6  0   0.270  -6.0341  -0.8450   0.1041
 1UZ  H4   H  HCR6  0   0.278  -4.7257  -2.9247   0.4096
 1UZ  H5   H  HCR6  0   0.286  -2.2556  -2.8559   0.4169
 1UZ  H6   H  HCR6  0   0.281   1.1932  -1.9102  -0.6159
 1UZ  H7   H  HCR6  0   0.291   3.6102  -2.2531  -0.6068
 1UZ  H8   H  HCR6  0   0.291   4.1961   1.8194   0.6220
 1UZ  H9   H  HCR6  0   0.281   1.7775   2.1668   0.6289

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
 1UZ  NAS  CAR  triple    1.152  0.020  1.152
 1UZ  CAR  CAO  single    1.427  0.020  1.427
 1UZ  CAO  CAN  aromatic  1.393  0.020  1.393
 1UZ  CAO  CAP  aromatic  1.394  0.020  1.394
 1UZ  CAN  CAM  aromatic  1.382  0.020  1.382
 1UZ  CAP  CAQ  aromatic  1.381  0.020  1.381
 1UZ  CAM  CAL  aromatic  1.396  0.020  1.396
 1UZ  CAQ  CAL  aromatic  1.395  0.020  1.395
 1UZ  CAL  CAD  single    1.469  0.020  1.469
 1UZ  CAD  OAE  single    1.337  0.020  1.337
 1UZ  CAD  CAC  double    1.349  0.020  1.349
 1UZ  OAE  CAF  single    1.353  0.020  1.353
 1UZ  CAC  CAB  single    1.448  0.020  1.448
 1UZ  CAF  CAG  aromatic  1.392  0.020  1.392
 1UZ  CAF  CAK  aromatic  1.392  0.020  1.392
 1UZ  CAG  CAH  aromatic  1.379  0.020  1.379
 1UZ  CAB  CAK  single    1.468  0.020  1.468
 1UZ  CAB  OAA  double    1.223  0.020  1.223
 1UZ  CAK  CAJ  aromatic  1.399  0.020  1.399
 1UZ  CAH  CAI  aromatic  1.398  0.020  1.398
 1UZ  CAJ  CAI  aromatic  1.377  0.020  1.377
 1UZ  CAC  H1   single    0.930  0.020  1.080
 1UZ  CAJ  H2   single    0.930  0.020  1.080
 1UZ  CAI  H3   single    0.930  0.020  1.080
 1UZ  CAH  H4   single    0.930  0.020  1.080
 1UZ  CAG  H5   single    0.930  0.020  1.080
 1UZ  CAM  H6   single    0.930  0.020  1.080
 1UZ  CAN  H7   single    0.930  0.020  1.080
 1UZ  CAP  H8   single    0.930  0.020  1.080
 1UZ  CAQ  H9   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
 1UZ  H1   CAC  CAD  119.77  3.000
 1UZ  H1   CAC  CAB  118.63  3.000
 1UZ  CAD  CAC  CAB  121.59  3.000
 1UZ  CAK  CAB  OAA  122.71  3.000
 1UZ  OAA  CAB  CAC  123.15  3.000
 1UZ  CAK  CAB  CAC  114.14  3.000
 1UZ  CAF  CAK  CAJ  118.47  3.000
 1UZ  CAJ  CAK  CAB  121.90  3.000
 1UZ  CAF  CAK  CAB  119.63  3.000
 1UZ  H2   CAJ  CAI  120.47  3.000
 1UZ  H2   CAJ  CAK  119.05  3.000
 1UZ  CAI  CAJ  CAK  120.48  3.000
 1UZ  H3   CAI  CAH  119.89  3.000
 1UZ  H3   CAI  CAJ  120.19  3.000
 1UZ  CAH  CAI  CAJ  119.92  3.000
 1UZ  H4   CAH  CAG  119.33  3.000
 1UZ  H4   CAH  CAI  119.89  3.000
 1UZ  CAG  CAH  CAI  120.77  3.000
 1UZ  H5   CAG  CAF  120.12  3.000
 1UZ  H5   CAG  CAH  121.27  3.000
 1UZ  CAF  CAG  CAH  118.62  3.000
 1UZ  OAE  CAF  CAG  116.72  3.000
 1UZ  CAG  CAF  CAK  121.74  3.000
 1UZ  OAE  CAF  CAK  121.54  3.000
 1UZ  CAD  OAE  CAF  120.57  3.000
 1UZ  CAL  CAD  OAE  112.54  3.000
 1UZ  OAE  CAD  CAC  122.52  3.000
 1UZ  CAL  CAD  CAC  124.94  3.000
 1UZ  CAQ  CAL  CAM  119.41  3.000
 1UZ  CAQ  CAL  CAD  120.05  3.000
 1UZ  CAM  CAL  CAD  120.54  3.000
 1UZ  H6   CAM  CAN  118.69  3.000
 1UZ  H6   CAM  CAL  120.96  3.000
 1UZ  CAN  CAM  CAL  120.34  3.000
 1UZ  H7   CAN  CAO  120.30  3.000
 1UZ  H7   CAN  CAM  119.97  3.000
 1UZ  CAO  CAN  CAM  119.72  3.000
 1UZ  CAP  CAO  CAR  119.80  3.000
 1UZ  CAP  CAO  CAN  120.40  3.000
 1UZ  CAR  CAO  CAN  119.80  3.000
 1UZ  NAS  CAR  CAO  180.00  3.000
 1UZ  H8   CAP  CAQ  120.08  3.000
 1UZ  H8   CAP  CAO  120.40  3.000
 1UZ  CAQ  CAP  CAO  119.53  3.000
 1UZ  H9   CAQ  CAP  118.78  3.000
 1UZ  H9   CAQ  CAL  120.61  3.000
 1UZ  CAP  CAQ  CAL  120.59  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
 1UZ  CONST_01  CAH  CAG  CAF  CAK     0.00   0.0  0
 1UZ  CONST_02  CAH  CAI  CAJ  CAK     0.00   0.0  0
 1UZ  CONST_03  CAG  CAF  CAK  CAJ     0.00   0.0  0
 1UZ  CONST_04  CAG  CAH  CAI  CAJ     0.00   0.0  0
 1UZ  CONST_05  CAF  CAG  CAH  CAI     0.00   0.0  0
 1UZ  CONST_06  CAF  CAK  CAJ  CAI     0.00   0.0  0
 1UZ  CONST_07  CAO  CAN  CAM  CAL     0.00   0.0  0
 1UZ  CONST_08  CAO  CAP  CAQ  CAL     0.00   0.0  0
 1UZ  CONST_09  CAP  CAO  CAN  CAM     0.00   0.0  0
 1UZ  CONST_10  CAP  CAQ  CAL  CAM     0.00   0.0  0
 1UZ  CONST_11  CAQ  CAP  CAO  CAN     0.00   0.0  0
 1UZ  CONST_12  CAQ  CAL  CAM  CAN     0.00   0.0  0
 1UZ  CONST_13  CAN  CAM  CAL  CAD   180.00   0.0  0
 1UZ  CONST_14  CAP  CAQ  CAL  CAD   180.00   0.0  0
 1UZ  CONST_15  CAR  CAO  CAN  CAM   180.00   0.0  0
 1UZ  CONST_16  CAQ  CAP  CAO  CAR   180.00   0.0  0
 1UZ  CONST_17  H2   CAJ  CAK  CAB     0.00   0.0  0
 1UZ  CONST_18  H5   CAG  CAF  CAK   180.00   0.0  0
 1UZ  CONST_19  H3   CAI  CAJ  CAK   180.00   0.0  0
 1UZ  CONST_20  H4   CAH  CAI  CAJ   180.00   0.0  0
 1UZ  CONST_21  H6   CAM  CAL  CAD     0.00   0.0  0
 1UZ  CONST_22  H9   CAQ  CAL  CAD     0.00   0.0  0
 1UZ  CONST_23  H7   CAN  CAM  CAL   180.00   0.0  0
 1UZ  CONST_24  H8   CAP  CAQ  CAL   180.00   0.0  0
 1UZ  Var_01    CAM  CAL  CAD  CAC  -154.52  30.0  3
 1UZ  Var_02    CAF  CAK  CAB  CAC     0.43  30.0  1
 1UZ  Var_03    CAL  CAD  CAC  CAB   179.69  30.0  1
 1UZ  Var_04    CAD  CAC  CAB  CAK    -1.03  30.0  1

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
 1UZ  plan-1  CAD  0.020
 1UZ  plan-1  CAL  0.020
 1UZ  plan-1  CAM  0.020
 1UZ  plan-1  CAN  0.020
 1UZ  plan-1  CAO  0.020
 1UZ  plan-1  CAR  0.020
 1UZ  plan-1  NAS  0.020
 1UZ  plan-1  CAP  0.020
 1UZ  plan-1  CAQ  0.020
 1UZ  plan-1  H6   0.020
 1UZ  plan-1  H7   0.020
 1UZ  plan-1  H8   0.020
 1UZ  plan-1  H9   0.020
 1UZ  plan-2  CAB  0.020
 1UZ  plan-2  CAK  0.020
 1UZ  plan-2  CAJ  0.020
 1UZ  plan-2  CAI  0.020
 1UZ  plan-2  CAH  0.020
 1UZ  plan-2  CAG  0.020
 1UZ  plan-2  CAF  0.020
 1UZ  plan-2  OAE  0.020
 1UZ  plan-2  H2   0.020
 1UZ  plan-2  H3   0.020
 1UZ  plan-2  H4   0.020
 1UZ  plan-2  H5   0.020
 1UZ  plan-3  CAC  0.020
 1UZ  plan-3  CAB  0.020
 1UZ  plan-3  OAA  0.020
 1UZ  plan-3  CAK  0.020

