# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 20:58:22 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-(4-methoxyphenyl)-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(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
 A63  A63  2-(4-methoxyphenyl)-4H-chromen-4-one  ligand  31  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A63
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
 A63  CAQ  C  CH3   0  -0.441  -5.9933   1.3291   0.0291
 A63  OAO  O  O2    0  -0.460  -5.3626   0.0610  -0.0194
 A63  CAK  C  CR6   0   0.390  -4.0262   0.0078  -0.0167
 A63  CAM  C  CR16  0  -0.366  -3.1910   1.1230   0.0177
 A63  CAI  C  CR16  0  -0.257  -1.8151   0.9573   0.0192
 A63  CAL  C  CR16  0  -0.318  -3.4545  -1.2693  -0.0519
 A63  CAJ  C  CR16  0  -0.304  -2.0871  -1.4202  -0.0492
 A63  CAG  C  CR6   0  -0.007  -1.2329  -0.3101  -0.0116
 A63  CAA  C  CR6   0   0.433   0.2204  -0.4779  -0.0018
 A63  OAC  O  O     0  -0.472   0.8725   0.6920  -0.0166
 A63  CAF  C  CR66  0   0.370   2.2232   0.7405  -0.0058
 A63  CAP  C  CR16  0  -0.328   2.8050   2.0048  -0.0221
 A63  CAS  C  CR16  0  -0.251   4.1816   2.1003  -0.0132
 A63  CAR  C  CR16  0  -0.245   4.9774   0.9516   0.0118
 A63  CAN  C  CR16  0  -0.295   4.3861  -0.2932   0.0278
 A63  CAE  C  CR66  0  -0.132   2.9935  -0.4177   0.0185
 A63  CAD  C  CR6   0   0.472   2.3261  -1.7261   0.0348
 A63  OAH  O  O     0  -0.449   2.9501  -2.7806   0.0595
 A63  CAB  C  CR16  0  -0.544   0.8860  -1.6580   0.0226
 A63  H1   H  HCH3  0   0.235  -5.7433   1.9391  -0.8419
 A63  H2   H  HCH3  0   0.265  -7.0636   1.1398   0.0317
 A63  H3   H  HCH3  0   0.235  -5.7273   1.8777   0.9354
 A63  H4   H  HCR6  0   0.288  -3.5903   2.1273   0.0446
 A63  H5   H  HCR6  0   0.270  -1.2016   1.8465   0.0480
 A63  H6   H  HCR6  0   0.274  -4.0969  -2.1398  -0.0820
 A63  H7   H  HCR6  0   0.265  -1.6896  -2.4253  -0.0806
 A63  H8   H  HCR6  0   0.284   2.1808   2.8887  -0.0396
 A63  H9   H  HCR6  0   0.275   4.6451   3.0777  -0.0265
 A63  H10  H  HCR6  0   0.268   6.0549   1.0423   0.0185
 A63  H11  H  HCR6  0   0.269   4.9932  -1.1884   0.0471
 A63  H12  H  HCR6  0   0.278   0.3347  -2.5870   0.0398

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
 A63  CAQ  OAO  single    1.417  0.020  1.417
 A63  OAO  CAK  single    1.337  0.020  1.337
 A63  CAK  CAL  aromatic  1.400  0.020  1.400
 A63  CAK  CAM  aromatic  1.394  0.020  1.394
 A63  CAL  CAJ  aromatic  1.376  0.020  1.376
 A63  CAM  CAI  aromatic  1.386  0.020  1.386
 A63  CAJ  CAG  aromatic  1.401  0.020  1.401
 A63  CAI  CAG  aromatic  1.395  0.020  1.395
 A63  CAG  CAA  single    1.463  0.020  1.463
 A63  CAA  OAC  single    1.339  0.020  1.339
 A63  CAA  CAB  double    1.355  0.020  1.355
 A63  OAC  CAF  single    1.352  0.020  1.352
 A63  CAB  CAD  single    1.442  0.020  1.442
 A63  CAF  CAP  aromatic  1.392  0.020  1.392
 A63  CAF  CAE  aromatic  1.391  0.020  1.391
 A63  CAP  CAS  aromatic  1.380  0.020  1.380
 A63  CAD  CAE  single    1.469  0.020  1.469
 A63  CAD  OAH  double    1.226  0.020  1.226
 A63  CAE  CAN  aromatic  1.398  0.020  1.398
 A63  CAS  CAR  aromatic  1.398  0.020  1.398
 A63  CAN  CAR  aromatic  1.378  0.020  1.378
 A63  CAQ  H1   single    0.970  0.020  1.090
 A63  CAQ  H2   single    0.970  0.020  1.090
 A63  CAQ  H3   single    0.970  0.020  1.090
 A63  CAM  H4   single    0.930  0.020  1.080
 A63  CAI  H5   single    0.930  0.020  1.080
 A63  CAL  H6   single    0.930  0.020  1.080
 A63  CAJ  H7   single    0.930  0.020  1.080
 A63  CAP  H8   single    0.930  0.020  1.080
 A63  CAS  H9   single    0.930  0.020  1.080
 A63  CAR  H10  single    0.930  0.020  1.080
 A63  CAN  H11  single    0.930  0.020  1.080
 A63  CAB  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
 A63  H3   CAQ  H2   108.99  3.000
 A63  H3   CAQ  H1   108.99  3.000
 A63  H2   CAQ  H1   108.94  3.000
 A63  H3   CAQ  OAO  111.68  3.000
 A63  H2   CAQ  OAO  106.41  3.000
 A63  H1   CAQ  OAO  111.75  3.000
 A63  CAK  OAO  CAQ  118.70  3.000
 A63  CAL  CAK  CAM  119.07  3.000
 A63  CAM  CAK  OAO  124.55  3.000
 A63  CAL  CAK  OAO  116.38  3.000
 A63  H4   CAM  CAI  118.54  3.000
 A63  H4   CAM  CAK  121.50  3.000
 A63  CAI  CAM  CAK  119.96  3.000
 A63  H5   CAI  CAG  120.74  3.000
 A63  H5   CAI  CAM  117.73  3.000
 A63  CAG  CAI  CAM  121.53  3.000
 A63  H6   CAL  CAJ  120.12  3.000
 A63  H6   CAL  CAK  119.48  3.000
 A63  CAJ  CAL  CAK  120.40  3.000
 A63  H7   CAJ  CAG  120.87  3.000
 A63  H7   CAJ  CAL  117.86  3.000
 A63  CAG  CAJ  CAL  121.27  3.000
 A63  CAA  CAG  CAJ  120.99  3.000
 A63  CAA  CAG  CAI  121.24  3.000
 A63  CAJ  CAG  CAI  117.77  3.000
 A63  CAB  CAA  OAC  121.45  3.000
 A63  CAB  CAA  CAG  126.01  3.000
 A63  OAC  CAA  CAG  112.54  3.000
 A63  CAF  OAC  CAA  121.18  3.000
 A63  CAE  CAF  CAP  121.67  3.000
 A63  CAE  CAF  OAC  121.57  3.000
 A63  CAP  CAF  OAC  116.75  3.000
 A63  H8   CAP  CAS  121.27  3.000
 A63  H8   CAP  CAF  120.07  3.000
 A63  CAS  CAP  CAF  118.67  3.000
 A63  H9   CAS  CAR  119.92  3.000
 A63  H9   CAS  CAP  119.33  3.000
 A63  CAR  CAS  CAP  120.75  3.000
 A63  H10  CAR  CAN  120.22  3.000
 A63  H10  CAR  CAS  119.90  3.000
 A63  CAN  CAR  CAS  119.88  3.000
 A63  H11  CAN  CAE  119.04  3.000
 A63  H11  CAN  CAR  120.45  3.000
 A63  CAE  CAN  CAR  120.51  3.000
 A63  CAD  CAE  CAN  122.13  3.000
 A63  CAN  CAE  CAF  118.52  3.000
 A63  CAD  CAE  CAF  119.36  3.000
 A63  CAB  CAD  OAH  123.32  3.000
 A63  OAH  CAD  CAE  122.37  3.000
 A63  CAB  CAD  CAE  114.31  3.000
 A63  H12  CAB  CAD  117.97  3.000
 A63  H12  CAB  CAA  119.89  3.000
 A63  CAD  CAB  CAA  122.13  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
 A63  CONST_01  CAG  CAJ  CAL  CAK     0.00   0.0  0
 A63  CONST_02  CAG  CAI  CAM  CAK     0.00   0.0  0
 A63  CONST_03  CAJ  CAL  CAK  CAM     0.00   0.0  0
 A63  CONST_04  CAJ  CAG  CAI  CAM     0.00   0.0  0
 A63  CONST_05  CAL  CAK  CAM  CAI     0.00   0.0  0
 A63  CONST_06  CAL  CAJ  CAG  CAI     0.00   0.0  0
 A63  CONST_07  CAR  CAS  CAP  CAF     0.00   0.0  0
 A63  CONST_08  CAR  CAN  CAE  CAF     0.00   0.0  0
 A63  CONST_09  CAN  CAE  CAF  CAP     0.00   0.0  0
 A63  CONST_10  CAN  CAR  CAS  CAP     0.00   0.0  0
 A63  CONST_11  CAE  CAF  CAP  CAS     0.00   0.0  0
 A63  CONST_12  CAE  CAN  CAR  CAS     0.00   0.0  0
 A63  CONST_13  CAA  CAG  CAI  CAM   180.00   0.0  0
 A63  CONST_14  CAA  CAG  CAJ  CAL   180.00   0.0  0
 A63  CONST_15  CAJ  CAL  CAK  OAO   180.00   0.0  0
 A63  CONST_16  CAI  CAM  CAK  OAO   180.00   0.0  0
 A63  CONST_17  H7   CAJ  CAL  CAK   180.00   0.0  0
 A63  CONST_18  H5   CAI  CAM  CAK   180.00   0.0  0
 A63  CONST_19  H6   CAL  CAK  CAM   180.00   0.0  0
 A63  CONST_20  H4   CAM  CAK  CAL   180.00   0.0  0
 A63  CONST_21  H8   CAP  CAF  OAC     0.00   0.0  0
 A63  CONST_22  H9   CAS  CAP  CAF   180.00   0.0  0
 A63  CONST_23  H11  CAN  CAE  CAF   180.00   0.0  0
 A63  CONST_24  H10  CAR  CAS  CAP   180.00   0.0  0
 A63  Var_01    OAC  CAA  CAG  CAI    -2.56  30.0  2
 A63  Var_02    CAD  CAB  CAA  CAG  -179.80  30.0  1
 A63  Var_03    CAP  CAF  OAC  CAA  -179.96  30.0  1
 A63  Var_04    CAE  CAD  CAB  CAA    -0.00  30.0  1
 A63  Var_05    CAB  CAD  CAE  CAF     0.03  30.0  1
 A63  Var_06    CAL  CAK  OAO  CAQ   179.36  30.0  2
 A63  Var_07    H1   CAQ  OAO  CAK    61.97  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
 A63  plan-1  OAO  0.020
 A63  plan-1  CAK  0.020
 A63  plan-1  CAM  0.020
 A63  plan-1  CAI  0.020
 A63  plan-1  CAL  0.020
 A63  plan-1  CAJ  0.020
 A63  plan-1  CAG  0.020
 A63  plan-1  CAA  0.020
 A63  plan-1  H4   0.020
 A63  plan-1  H5   0.020
 A63  plan-1  H6   0.020
 A63  plan-1  H7   0.020
 A63  plan-2  OAC  0.020
 A63  plan-2  CAF  0.020
 A63  plan-2  CAP  0.020
 A63  plan-2  CAS  0.020
 A63  plan-2  CAR  0.020
 A63  plan-2  CAN  0.020
 A63  plan-2  CAE  0.020
 A63  plan-2  CAD  0.020
 A63  plan-2  H8   0.020
 A63  plan-2  H9   0.020
 A63  plan-2  H10  0.020
 A63  plan-2  H11  0.020
 A63  plan-3  CAE  0.020
 A63  plan-3  CAD  0.020
 A63  plan-3  OAH  0.020
 A63  plan-3  CAB  0.020

