# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 03:12:30 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2-(4-chlorophenyl)-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(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
 1V1  1V1  2-(4-chlorophenyl)-4H-chromen-4-one  ligand  27  18  .  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_1V1
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
 1V1  CAB  C   CR16  0  -0.533  -0.9274   1.6006  -0.0186
 1V1  CAD  C   CR6   0   0.475  -2.3672   1.7246  -0.0159
 1V1  OAH  O   O     0  -0.442  -2.9459   2.8034  -0.0192
 1V1  CAE  C   CR66  0  -0.131  -3.0831   0.4433  -0.0095
 1V1  CAO  C   CR16  0  -0.294  -4.4799   0.3736  -0.0050
 1V1  CAQ  C   CR16  0  -0.244  -5.1185  -0.8473   0.0028
 1V1  CAR  C   CR16  0  -0.250  -4.3677  -2.0263   0.0055
 1V1  CAP  C   CR16  0  -0.327  -2.9886  -1.9852   0.0006
 1V1  CAF  C   CR66  0   0.371  -2.3586  -0.7444  -0.0072
 1V1  OAC  O   O     0  -0.471  -1.0066  -0.7478  -0.0109
 1V1  CAA  C   CR6   0   0.432  -0.3129   0.3963  -0.0160
 1V1  CAG  C   CR6   0   0.033   1.1384   0.1702  -0.0192
 1V1  CAI  C   CR16  0  -0.278   1.6604  -1.1251  -0.0352
 1V1  CAM  C   CR16  0  -0.192   3.0283  -1.3414  -0.0390
 1V1  CAK  C   CR6   0  -0.048   3.8875  -0.2549  -0.0276
 1V1  CL1  CL  CL    0  -0.110   5.5949  -0.5152  -0.0296
 1V1  CAL  C   CR16  0  -0.182   3.3952   1.0420  -0.0113
 1V1  CAJ  C   CR16  0  -0.327   2.0283   1.2467  -0.0073
 1V1  H1   H   HCR6  0   0.283  -0.3417   2.5082  -0.0242
 1V1  H2   H   HCR6  0   0.271  -5.0519   1.2918  -0.0062
 1V1  H3   H   HCR6  0   0.269  -6.1987  -0.8959   0.0074
 1V1  H4   H   HCR6  0   0.277  -4.8694  -2.9848   0.0104
 1V1  H5   H   HCR6  0   0.286  -2.3995  -2.8929   0.0036
 1V1  H6   H   HCR6  0   0.277   1.0103  -1.9876  -0.0449
 1V1  H7   H   HCR6  0   0.289   3.4154  -2.3510  -0.0524
 1V1  H8   H   HCR6  0   0.291   4.0690   1.8871  -0.0007
 1V1  H9   H   HCR6  0   0.274   1.6702   2.2664   0.0081

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
 1V1  CL1  CAK  single    1.727  0.020  1.727
 1V1  CAK  CAM  aromatic  1.385  0.020  1.385
 1V1  CAK  CAL  aromatic  1.387  0.020  1.387
 1V1  CAM  CAI  aromatic  1.385  0.020  1.385
 1V1  CAL  CAJ  aromatic  1.382  0.020  1.382
 1V1  CAI  CAG  aromatic  1.397  0.020  1.397
 1V1  CAJ  CAG  aromatic  1.397  0.020  1.397
 1V1  CAG  CAA  single    1.469  0.020  1.469
 1V1  CAA  OAC  single    1.338  0.020  1.338
 1V1  CAA  CAB  double    1.352  0.020  1.352
 1V1  OAC  CAF  single    1.352  0.020  1.352
 1V1  CAB  CAD  single    1.445  0.020  1.445
 1V1  CAF  CAP  aromatic  1.392  0.020  1.392
 1V1  CAF  CAE  aromatic  1.391  0.020  1.391
 1V1  CAP  CAR  aromatic  1.380  0.020  1.380
 1V1  CAD  CAE  single    1.468  0.020  1.468
 1V1  CAD  OAH  double    1.224  0.020  1.224
 1V1  CAE  CAO  aromatic  1.398  0.020  1.398
 1V1  CAR  CAQ  aromatic  1.398  0.020  1.398
 1V1  CAO  CAQ  aromatic  1.378  0.020  1.378
 1V1  CAB  H1   single    0.930  0.020  1.080
 1V1  CAO  H2   single    0.930  0.020  1.080
 1V1  CAQ  H3   single    0.930  0.020  1.080
 1V1  CAR  H4   single    0.930  0.020  1.080
 1V1  CAP  H5   single    0.930  0.020  1.080
 1V1  CAI  H6   single    0.930  0.020  1.080
 1V1  CAM  H7   single    0.930  0.020  1.080
 1V1  CAL  H8   single    0.930  0.020  1.080
 1V1  CAJ  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
 1V1  H1   CAB  CAA  120.13  3.000
 1V1  H1   CAB  CAD  117.91  3.000
 1V1  CAA  CAB  CAD  121.96  3.000
 1V1  CAE  CAD  OAH  122.59  3.000
 1V1  OAH  CAD  CAB  123.13  3.000
 1V1  CAE  CAD  CAB  114.27  3.000
 1V1  CAF  CAE  CAO  118.53  3.000
 1V1  CAO  CAE  CAD  122.06  3.000
 1V1  CAF  CAE  CAD  119.42  3.000
 1V1  H2   CAO  CAQ  120.46  3.000
 1V1  H2   CAO  CAE  119.06  3.000
 1V1  CAQ  CAO  CAE  120.47  3.000
 1V1  H3   CAQ  CAR  119.91  3.000
 1V1  H3   CAQ  CAO  120.19  3.000
 1V1  CAR  CAQ  CAO  119.90  3.000
 1V1  H4   CAR  CAP  119.34  3.000
 1V1  H4   CAR  CAQ  119.88  3.000
 1V1  CAP  CAR  CAQ  120.78  3.000
 1V1  H5   CAP  CAF  120.10  3.000
 1V1  H5   CAP  CAR  121.27  3.000
 1V1  CAF  CAP  CAR  118.63  3.000
 1V1  OAC  CAF  CAP  116.78  3.000
 1V1  CAP  CAF  CAE  121.69  3.000
 1V1  OAC  CAF  CAE  121.53  3.000
 1V1  CAA  OAC  CAF  121.08  3.000
 1V1  CAG  CAA  OAC  112.38  3.000
 1V1  OAC  CAA  CAB  121.74  3.000
 1V1  CAG  CAA  CAB  125.89  3.000
 1V1  CAJ  CAG  CAI  118.48  3.000
 1V1  CAJ  CAG  CAA  120.72  3.000
 1V1  CAI  CAG  CAA  120.80  3.000
 1V1  H6   CAI  CAM  118.02  3.000
 1V1  H6   CAI  CAG  121.04  3.000
 1V1  CAM  CAI  CAG  120.93  3.000
 1V1  H7   CAM  CAK  120.69  3.000
 1V1  H7   CAM  CAI  119.96  3.000
 1V1  CAK  CAM  CAI  119.35  3.000
 1V1  CAL  CAK  CL1  119.46  3.000
 1V1  CAL  CAK  CAM  120.87  3.000
 1V1  CL1  CAK  CAM  119.67  3.000
 1V1  H8   CAL  CAJ  120.04  3.000
 1V1  H8   CAL  CAK  120.65  3.000
 1V1  CAJ  CAL  CAK  119.31  3.000
 1V1  H9   CAJ  CAL  117.87  3.000
 1V1  H9   CAJ  CAG  121.08  3.000
 1V1  CAL  CAJ  CAG  121.06  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
 1V1  CONST_01  CAR  CAP  CAF  CAE     0.00   0.0  0
 1V1  CONST_02  CAR  CAQ  CAO  CAE     0.00   0.0  0
 1V1  CONST_03  CAP  CAF  CAE  CAO     0.00   0.0  0
 1V1  CONST_04  CAP  CAR  CAQ  CAO     0.00   0.0  0
 1V1  CONST_05  CAF  CAP  CAR  CAQ     0.00   0.0  0
 1V1  CONST_06  CAF  CAE  CAO  CAQ     0.00   0.0  0
 1V1  CONST_07  CAK  CAM  CAI  CAG     0.00   0.0  0
 1V1  CONST_08  CAK  CAL  CAJ  CAG     0.00   0.0  0
 1V1  CONST_09  CAL  CAK  CAM  CAI     0.00   0.0  0
 1V1  CONST_10  CAL  CAJ  CAG  CAI     0.00   0.0  0
 1V1  CONST_11  CAJ  CAL  CAK  CAM     0.00   0.0  0
 1V1  CONST_12  CAJ  CAG  CAI  CAM     0.00   0.0  0
 1V1  CONST_13  CAM  CAI  CAG  CAA   180.00   0.0  0
 1V1  CONST_14  CAL  CAJ  CAG  CAA   180.00   0.0  0
 1V1  CONST_15  CL1  CAK  CAM  CAI   180.00   0.0  0
 1V1  CONST_16  CAJ  CAL  CAK  CL1   180.00   0.0  0
 1V1  CONST_17  H2   CAO  CAE  CAD     0.00   0.0  0
 1V1  CONST_18  H5   CAP  CAF  CAE   180.00   0.0  0
 1V1  CONST_19  H3   CAQ  CAO  CAE   180.00   0.0  0
 1V1  CONST_20  H4   CAR  CAQ  CAO   180.00   0.0  0
 1V1  CONST_21  H6   CAI  CAG  CAA     0.00   0.0  0
 1V1  CONST_22  H9   CAJ  CAG  CAA     0.00   0.0  0
 1V1  CONST_23  H7   CAM  CAI  CAG   180.00   0.0  0
 1V1  CONST_24  H8   CAL  CAJ  CAG   180.00   0.0  0
 1V1  Var_01    CAI  CAG  CAA  CAB  -179.09  30.0  2
 1V1  Var_02    CAF  CAE  CAD  CAB    -0.03  30.0  1
 1V1  Var_03    CAG  CAA  CAB  CAD   179.96  30.0  1
 1V1  Var_04    CAA  CAB  CAD  CAE     0.04  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
 1V1  plan-1  CAA  0.020
 1V1  plan-1  CAG  0.020
 1V1  plan-1  CAI  0.020
 1V1  plan-1  CAM  0.020
 1V1  plan-1  CAK  0.020
 1V1  plan-1  CL1  0.020
 1V1  plan-1  CAL  0.020
 1V1  plan-1  CAJ  0.020
 1V1  plan-1  H6   0.020
 1V1  plan-1  H7   0.020
 1V1  plan-1  H8   0.020
 1V1  plan-1  H9   0.020
 1V1  plan-2  CAD  0.020
 1V1  plan-2  CAE  0.020
 1V1  plan-2  CAO  0.020
 1V1  plan-2  CAQ  0.020
 1V1  plan-2  CAR  0.020
 1V1  plan-2  CAP  0.020
 1V1  plan-2  CAF  0.020
 1V1  plan-2  OAC  0.020
 1V1  plan-2  H2   0.020
 1V1  plan-2  H3   0.020
 1V1  plan-2  H4   0.020
 1V1  plan-2  H5   0.020
 1V1  plan-3  CAB  0.020
 1V1  plan-3  CAD  0.020
 1V1  plan-3  OAH  0.020
 1V1  plan-3  CAE  0.020

