# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 04:41:52 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-(4-methylphenyl)-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2
#
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
 431  431  2-(4-methylphenyl)-4H-chromen-4-one  ligand  30  18  .  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_431
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
 431  CAB  C  CR16  0  -0.529  -0.3871   1.5807  -0.2366
 431  CAD  C  CR6   0   0.462  -1.8222   1.7369  -0.2420
 431  OAH  O  O     0  -0.446  -2.3826   2.8154  -0.3941
 431  CAE  C  CR66  0  -0.131  -2.5645   0.4818  -0.0619
 431  CAN  C  CR16  0  -0.293  -3.9626   0.4420  -0.0606
 431  CAQ  C  CR16  0  -0.245  -4.6280  -0.7528   0.1069
 431  CAR  C  CR16  0  -0.250  -3.9034  -1.9362   0.2760
 431  CAO  C  CR16  0  -0.329  -2.5238  -1.9248   0.2770
 431  CAF  C  CR66  0   0.371  -1.8663  -0.7100   0.1066
 431  OAC  O  O     0  -0.464  -0.5143  -0.7425   0.1206
 431  CAA  C  CR6   0   0.409   0.2001   0.3765  -0.0509
 431  CAG  C  CR6   0   0.009   1.6450   0.1327  -0.0281
 431  CAI  C  CR16  0  -0.261   2.1655  -1.1307  -0.3152
 431  CAK  C  CR16  0  -0.283   3.5341  -1.3410  -0.3139
 431  CAM  C  CR6   0   0.097   4.4251  -0.3120  -0.0173
 431  CAP  C  CH3   0  -0.723   5.9033  -0.5556   0.0179
 431  CAL  C  CR16  0  -0.278   3.8979   0.9454   0.2753
 431  CAJ  C  CR16  0  -0.289   2.5327   1.1674   0.2722
 431  H1   H  HCR6  0   0.279   0.2290   2.4531  -0.4023
 431  H2   H  HCR6  0   0.270  -4.5139   1.3632  -0.1944
 431  H3   H  HCR6  0   0.269  -5.7090  -0.7779   0.1083
 431  H4   H  HCR6  0   0.276  -4.4262  -2.8737   0.4103
 431  H5   H  HCR6  0   0.284  -1.9549  -2.8358   0.4093
 431  H6   H  HCR6  0   0.263   1.5112  -1.9564  -0.5597
 431  H7   H  HCR6  0   0.257   3.9150  -2.3263  -0.5540
 431  H8   H  HCH3  0   0.256   6.2219  -0.8404   1.0229
 431  H9   H  HCH3  0   0.249   6.1922  -1.3625  -0.6543
 431  H10  H  HCH3  0   0.249   6.4626   0.3376  -0.2580
 431  H11  H  HCR6  0   0.258   4.5652   1.7644   0.5150
 431  H12  H  HCR6  0   0.263   2.1615   2.1520   0.5255

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
 431  CAP  CAM  single    1.498  0.020  1.498
 431  CAM  CAL  aromatic  1.394  0.020  1.394
 431  CAM  CAK  aromatic  1.393  0.020  1.393
 431  CAL  CAJ  aromatic  1.383  0.020  1.383
 431  CAK  CAI  aromatic  1.385  0.020  1.385
 431  CAJ  CAG  aromatic  1.396  0.020  1.396
 431  CAI  CAG  aromatic  1.396  0.020  1.396
 431  CAG  CAA  single    1.466  0.020  1.466
 431  CAA  OAC  single    1.339  0.020  1.339
 431  CAA  CAB  double    1.353  0.020  1.353
 431  OAC  CAF  single    1.353  0.020  1.353
 431  CAB  CAD  single    1.444  0.020  1.444
 431  CAF  CAO  aromatic  1.392  0.020  1.392
 431  CAF  CAE  aromatic  1.391  0.020  1.391
 431  CAO  CAR  aromatic  1.380  0.020  1.380
 431  CAD  CAE  single    1.469  0.020  1.469
 431  CAD  OAH  double    1.225  0.020  1.225
 431  CAE  CAN  aromatic  1.399  0.020  1.399
 431  CAR  CAQ  aromatic  1.398  0.020  1.398
 431  CAN  CAQ  aromatic  1.378  0.020  1.378
 431  CAB  H1   single    0.930  0.020  1.080
 431  CAN  H2   single    0.930  0.020  1.080
 431  CAQ  H3   single    0.930  0.020  1.080
 431  CAR  H4   single    0.930  0.020  1.080
 431  CAO  H5   single    0.930  0.020  1.080
 431  CAI  H6   single    0.930  0.020  1.080
 431  CAK  H7   single    0.930  0.020  1.080
 431  CAP  H8   single    0.970  0.020  1.090
 431  CAP  H9   single    0.970  0.020  1.090
 431  CAP  H10  single    0.970  0.020  1.090
 431  CAL  H11  single    0.930  0.020  1.080
 431  CAJ  H12  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
 431  H1   CAB  CAA  119.48  3.000
 431  H1   CAB  CAD  118.60  3.000
 431  CAA  CAB  CAD  121.90  3.000
 431  CAE  CAD  OAH  122.43  3.000
 431  OAH  CAD  CAB  123.41  3.000
 431  CAE  CAD  CAB  114.16  3.000
 431  CAF  CAE  CAN  118.49  3.000
 431  CAN  CAE  CAD  121.96  3.000
 431  CAF  CAE  CAD  119.54  3.000
 431  H2   CAN  CAQ  120.49  3.000
 431  H2   CAN  CAE  119.01  3.000
 431  CAQ  CAN  CAE  120.50  3.000
 431  H3   CAQ  CAR  119.90  3.000
 431  H3   CAQ  CAN  120.20  3.000
 431  CAR  CAQ  CAN  119.90  3.000
 431  H4   CAR  CAO  119.36  3.000
 431  H4   CAR  CAQ  119.88  3.000
 431  CAO  CAR  CAQ  120.76  3.000
 431  H5   CAO  CAF  120.10  3.000
 431  H5   CAO  CAR  121.25  3.000
 431  CAF  CAO  CAR  118.65  3.000
 431  OAC  CAF  CAO  116.74  3.000
 431  CAO  CAF  CAE  121.69  3.000
 431  OAC  CAF  CAE  121.56  3.000
 431  CAA  OAC  CAF  120.80  3.000
 431  CAG  CAA  OAC  112.65  3.000
 431  OAC  CAA  CAB  122.01  3.000
 431  CAG  CAA  CAB  125.33  3.000
 431  CAJ  CAG  CAI  118.55  3.000
 431  CAI  CAG  CAA  120.99  3.000
 431  CAJ  CAG  CAA  120.46  3.000
 431  H6   CAI  CAK  118.82  3.000
 431  H6   CAI  CAG  120.79  3.000
 431  CAK  CAI  CAG  120.38  3.000
 431  H7   CAK  CAM  119.62  3.000
 431  H7   CAK  CAI  119.04  3.000
 431  CAM  CAK  CAI  121.34  3.000
 431  CAL  CAM  CAP  120.97  3.000
 431  CAL  CAM  CAK  117.96  3.000
 431  CAP  CAM  CAK  121.05  3.000
 431  H10  CAP  H9   108.35  3.000
 431  H10  CAP  H8   107.28  3.000
 431  H9   CAP  H8   107.30  3.000
 431  H10  CAP  CAM  111.55  3.000
 431  H9   CAP  CAM  111.57  3.000
 431  H8   CAP  CAM  110.60  3.000
 431  H11  CAL  CAJ  119.15  3.000
 431  H11  CAL  CAM  119.68  3.000
 431  CAJ  CAL  CAM  121.16  3.000
 431  H12  CAJ  CAL  118.95  3.000
 431  H12  CAJ  CAG  120.44  3.000
 431  CAL  CAJ  CAG  120.60  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
 431  CONST_01  CAR  CAO  CAF  CAE     0.00   0.0  0
 431  CONST_02  CAR  CAQ  CAN  CAE     0.00   0.0  0
 431  CONST_03  CAO  CAF  CAE  CAN     0.00   0.0  0
 431  CONST_04  CAO  CAR  CAQ  CAN     0.00   0.0  0
 431  CONST_05  CAF  CAO  CAR  CAQ     0.00   0.0  0
 431  CONST_06  CAF  CAE  CAN  CAQ     0.00   0.0  0
 431  CONST_07  CAM  CAL  CAJ  CAG     0.00   0.0  0
 431  CONST_08  CAM  CAK  CAI  CAG     0.00   0.0  0
 431  CONST_09  CAL  CAM  CAK  CAI     0.00   0.0  0
 431  CONST_10  CAL  CAJ  CAG  CAI     0.00   0.0  0
 431  CONST_11  CAJ  CAL  CAM  CAK     0.00   0.0  0
 431  CONST_12  CAJ  CAG  CAI  CAK     0.00   0.0  0
 431  CONST_13  CAL  CAJ  CAG  CAA   180.00   0.0  0
 431  CONST_14  CAK  CAI  CAG  CAA   180.00   0.0  0
 431  CONST_15  CAP  CAM  CAK  CAI   180.00   0.0  0
 431  CONST_16  CAJ  CAL  CAM  CAP   180.00   0.0  0
 431  CONST_17  H2   CAN  CAE  CAD     0.00   0.0  0
 431  CONST_18  H5   CAO  CAF  CAE   180.00   0.0  0
 431  CONST_19  H3   CAQ  CAN  CAE   180.00   0.0  0
 431  CONST_20  H4   CAR  CAQ  CAN   180.00   0.0  0
 431  CONST_21  H12  CAJ  CAG  CAA     0.00   0.0  0
 431  CONST_22  H6   CAI  CAG  CAA     0.00   0.0  0
 431  CONST_23  H11  CAL  CAJ  CAG   180.00   0.0  0
 431  CONST_24  H7   CAK  CAI  CAG   180.00   0.0  0
 431  Var_01    CAJ  CAG  CAA  CAB    22.95  30.0  3
 431  Var_02    CAF  CAE  CAD  CAB     0.62  30.0  1
 431  Var_03    CAG  CAA  CAB  CAD  -179.83  30.0  1
 431  Var_04    CAA  CAB  CAD  CAE    -1.35  30.0  1
 431  Var_05    H8   CAP  CAM  CAK   -90.60  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
 431  plan-1  CAA  0.020
 431  plan-1  CAG  0.020
 431  plan-1  CAI  0.020
 431  plan-1  CAK  0.020
 431  plan-1  CAM  0.020
 431  plan-1  CAP  0.020
 431  plan-1  CAL  0.020
 431  plan-1  CAJ  0.020
 431  plan-1  H6   0.020
 431  plan-1  H7   0.020
 431  plan-1  H11  0.020
 431  plan-1  H12  0.020
 431  plan-2  CAD  0.020
 431  plan-2  CAE  0.020
 431  plan-2  CAN  0.020
 431  plan-2  CAQ  0.020
 431  plan-2  CAR  0.020
 431  plan-2  CAO  0.020
 431  plan-2  CAF  0.020
 431  plan-2  OAC  0.020
 431  plan-2  H2   0.020
 431  plan-2  H3   0.020
 431  plan-2  H4   0.020
 431  plan-2  H5   0.020
 431  plan-3  CAB  0.020
 431  plan-3  CAD  0.020
 431  plan-3  OAH  0.020
 431  plan-3  CAE  0.020

