# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 04:22:16 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=C(Oc2ccccc12)c3ccc4OCOc4c3
#
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
 1V8  1V8  2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one  ligand  30  20  .  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_1V8
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
 1V8  CAI  C  CR16  0  -0.368  -1.6897   0.7052   0.2950
 1V8  CAH  C  CR56  0   0.322  -3.0565   0.7008   0.2391
 1V8  OAK  O  O     0  -0.483  -3.9076   1.7260   0.4696
 1V8  CAM  C  CH2   0   0.070  -5.2204   1.1838   0.4149
 1V8  OAL  O  O     0  -0.476  -5.0986  -0.1448  -0.0856
 1V8  CAJ  C  CR56  0   0.310  -3.7831  -0.4325  -0.0991
 1V8  CAP  C  CR16  0  -0.324  -3.1645  -1.6205  -0.4044
 1V8  CAO  C  CR16  0  -0.313  -1.7703  -1.6377  -0.3503
 1V8  CAG  C  CR6   0   0.008  -1.0349  -0.5079  -0.0008
 1V8  CAA  C  CR6   0   0.410   0.4267  -0.5781   0.0576
 1V8  OAC  O  O     0  -0.465   1.0046   0.6172  -0.1160
 1V8  CAF  C  CR66  0   0.371   2.3504   0.7478  -0.0851
 1V8  CAR  C  CR16  0  -0.329   2.8590   2.0304  -0.2664
 1V8  CAT  C  CR16  0  -0.250   4.2270   2.2088  -0.2491
 1V8  CAS  C  CR16  0  -0.245   5.0867   1.1240  -0.0540
 1V8  CAQ  C  CR16  0  -0.293   4.5675  -0.1400   0.1244
 1V8  CAE  C  CR66  0  -0.131   3.1846  -0.3487   0.1107
 1V8  CAD  C  CR6   0   0.461   2.5946  -1.6807   0.3039
 1V8  OAN  O  O     0  -0.447   3.2776  -2.6813   0.4866
 1V8  CAB  C  CR16  0  -0.530   1.1518  -1.6995   0.2746
 1V8  H1   H  HCR6  0   0.282  -1.1493   1.6006   0.5691
 1V8  H2   H  HCH2  0   0.241  -5.6574   1.1609   1.4174
 1V8  H3   H  HCH2  0   0.250  -5.8382   1.7754  -0.2606
 1V8  H4   H  HCR6  0   0.284  -3.7228  -2.5016  -0.6881
 1V8  H5   H  HCR6  0   0.270  -1.2605  -2.5552  -0.6095
 1V8  H6   H  HCR6  0   0.284   2.1863   2.8644  -0.4180
 1V8  H7   H  HCR6  0   0.276   4.6337   3.2012  -0.3909
 1V8  H8   H  HCR6  0   0.268   6.1570   1.2784  -0.0435
 1V8  H9   H  HCR6  0   0.270   5.2240  -0.9863   0.2767
 1V8  H10  H  HCR6  0   0.279   0.6436  -2.6368   0.4509

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
 1V8  CAM  OAL  single    1.425  0.020  1.425
 1V8  CAM  OAK  single    1.421  0.020  1.421
 1V8  OAL  CAJ  single    1.347  0.020  1.347
 1V8  OAK  CAH  single    1.352  0.020  1.352
 1V8  CAJ  CAP  aromatic  1.374  0.020  1.374
 1V8  CAJ  CAH  aromatic  1.388  0.020  1.388
 1V8  CAP  CAO  aromatic  1.395  0.020  1.395
 1V8  CAH  CAI  aromatic  1.368  0.020  1.368
 1V8  CAI  CAG  aromatic  1.410  0.020  1.410
 1V8  CAO  CAG  aromatic  1.393  0.020  1.393
 1V8  CAG  CAA  single    1.464  0.020  1.464
 1V8  CAA  OAC  single    1.339  0.020  1.339
 1V8  CAA  CAB  double    1.353  0.020  1.353
 1V8  OAC  CAF  single    1.352  0.020  1.352
 1V8  CAB  CAD  single    1.443  0.020  1.443
 1V8  CAF  CAR  aromatic  1.392  0.020  1.392
 1V8  CAF  CAE  aromatic  1.392  0.020  1.392
 1V8  CAD  CAE  single    1.470  0.020  1.470
 1V8  CAD  OAN  double    1.225  0.020  1.225
 1V8  CAR  CAT  aromatic  1.380  0.020  1.380
 1V8  CAE  CAQ  aromatic  1.399  0.020  1.399
 1V8  CAT  CAS  aromatic  1.398  0.020  1.398
 1V8  CAQ  CAS  aromatic  1.378  0.020  1.378
 1V8  CAI  H1   single    0.930  0.020  1.080
 1V8  CAM  H2   single    0.970  0.020  1.090
 1V8  CAM  H3   single    0.970  0.020  1.090
 1V8  CAP  H4   single    0.930  0.020  1.080
 1V8  CAO  H5   single    0.930  0.020  1.080
 1V8  CAR  H6   single    0.930  0.020  1.080
 1V8  CAT  H7   single    0.930  0.020  1.080
 1V8  CAS  H8   single    0.930  0.020  1.080
 1V8  CAQ  H9   single    0.930  0.020  1.080
 1V8  CAB  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
 1V8  H1   CAI  CAG  122.25  3.000
 1V8  H1   CAI  CAH  120.83  3.000
 1V8  CAG  CAI  CAH  116.92  3.000
 1V8  CAJ  CAH  OAK  109.34  3.000
 1V8  CAJ  CAH  CAI  122.38  3.000
 1V8  OAK  CAH  CAI  128.28  3.000
 1V8  CAM  OAK  CAH  106.59  3.000
 1V8  H3   CAM  H2   110.67  3.000
 1V8  H3   CAM  OAL  109.69  3.000
 1V8  H2   CAM  OAL  109.66  3.000
 1V8  H3   CAM  OAK  109.90  3.000
 1V8  H2   CAM  OAK  109.98  3.000
 1V8  OAL  CAM  OAK  106.87  3.000
 1V8  CAJ  OAL  CAM  106.63  3.000
 1V8  CAP  CAJ  OAL  128.82  3.000
 1V8  CAP  CAJ  CAH  121.64  3.000
 1V8  OAL  CAJ  CAH  109.54  3.000
 1V8  H4   CAP  CAO  121.08  3.000
 1V8  H4   CAP  CAJ  122.04  3.000
 1V8  CAO  CAP  CAJ  116.87  3.000
 1V8  H5   CAO  CAG  119.98  3.000
 1V8  H5   CAO  CAP  118.18  3.000
 1V8  CAG  CAO  CAP  121.83  3.000
 1V8  CAA  CAG  CAO  119.88  3.000
 1V8  CAA  CAG  CAI  119.76  3.000
 1V8  CAO  CAG  CAI  120.36  3.000
 1V8  CAB  CAA  OAC  121.96  3.000
 1V8  CAB  CAA  CAG  125.53  3.000
 1V8  OAC  CAA  CAG  112.50  3.000
 1V8  CAF  OAC  CAA  120.85  3.000
 1V8  CAE  CAF  CAR  121.70  3.000
 1V8  CAE  CAF  OAC  121.58  3.000
 1V8  CAR  CAF  OAC  116.73  3.000
 1V8  H6   CAR  CAT  121.23  3.000
 1V8  H6   CAR  CAF  120.09  3.000
 1V8  CAT  CAR  CAF  118.68  3.000
 1V8  H7   CAT  CAS  119.93  3.000
 1V8  H7   CAT  CAR  119.32  3.000
 1V8  CAS  CAT  CAR  120.75  3.000
 1V8  H8   CAS  CAQ  120.17  3.000
 1V8  H8   CAS  CAT  119.95  3.000
 1V8  CAQ  CAS  CAT  119.88  3.000
 1V8  H9   CAQ  CAE  118.99  3.000
 1V8  H9   CAQ  CAS  120.47  3.000
 1V8  CAE  CAQ  CAS  120.54  3.000
 1V8  CAD  CAE  CAQ  122.06  3.000
 1V8  CAQ  CAE  CAF  118.46  3.000
 1V8  CAD  CAE  CAF  119.47  3.000
 1V8  CAB  CAD  OAN  123.35  3.000
 1V8  OAN  CAD  CAE  122.42  3.000
 1V8  CAB  CAD  CAE  114.23  3.000
 1V8  H10  CAB  CAD  118.56  3.000
 1V8  H10  CAB  CAA  119.54  3.000
 1V8  CAD  CAB  CAA  121.89  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
 1V8  CONST_01  CAP  CAJ  CAH  CAI     0.00   0.0  0
 1V8  CONST_02  CAP  CAO  CAG  CAI     0.00   0.0  0
 1V8  CONST_03  CAO  CAP  CAJ  CAH     0.00   0.0  0
 1V8  CONST_04  CAO  CAG  CAI  CAH     0.00   0.0  0
 1V8  CONST_05  CAG  CAO  CAP  CAJ     0.00   0.0  0
 1V8  CONST_06  CAG  CAI  CAH  CAJ     0.00   0.0  0
 1V8  CONST_07  CAS  CAT  CAR  CAF     0.00   0.0  0
 1V8  CONST_08  CAS  CAQ  CAE  CAF     0.00   0.0  0
 1V8  CONST_09  CAQ  CAE  CAF  CAR     0.00   0.0  0
 1V8  CONST_10  CAQ  CAS  CAT  CAR     0.00   0.0  0
 1V8  CONST_11  CAE  CAF  CAR  CAT     0.00   0.0  0
 1V8  CONST_12  CAE  CAQ  CAS  CAT     0.00   0.0  0
 1V8  CONST_13  CAA  CAG  CAI  CAH   180.00   0.0  0
 1V8  CONST_14  CAA  CAG  CAO  CAP   180.00   0.0  0
 1V8  CONST_15  H5   CAO  CAG  CAI   180.00   0.0  0
 1V8  CONST_16  H4   CAP  CAJ  CAH   180.00   0.0  0
 1V8  CONST_17  H1   CAI  CAH  OAK     0.00   0.0  0
 1V8  CONST_18  H6   CAR  CAF  OAC     0.00   0.0  0
 1V8  CONST_19  H7   CAT  CAR  CAF   180.00   0.0  0
 1V8  CONST_20  H9   CAQ  CAE  CAF   180.00   0.0  0
 1V8  CONST_21  H8   CAS  CAT  CAR   180.00   0.0  0
 1V8  Var_01    OAC  CAA  CAG  CAI   -24.38  30.0  2
 1V8  Var_02    OAL  CAM  OAK  CAH    -9.91  30.0  1
 1V8  Var_03    CAP  CAJ  OAL  CAM   174.77  30.0  1
 1V8  Var_04    CAJ  CAH  OAK  CAM     6.31  30.0  1
 1V8  Var_05    CAD  CAB  CAA  CAG   179.40  30.0  1
 1V8  Var_06    CAR  CAF  OAC  CAA  -179.57  30.0  1
 1V8  Var_07    CAE  CAD  CAB  CAA     1.33  30.0  1
 1V8  Var_08    CAB  CAD  CAE  CAF    -0.34  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
 1V8  plan-1  CAI  0.020
 1V8  plan-1  CAH  0.020
 1V8  plan-1  OAK  0.020
 1V8  plan-1  OAL  0.020
 1V8  plan-1  CAJ  0.020
 1V8  plan-1  CAP  0.020
 1V8  plan-1  CAO  0.020
 1V8  plan-1  CAG  0.020
 1V8  plan-1  CAA  0.020
 1V8  plan-1  H1   0.020
 1V8  plan-1  H4   0.020
 1V8  plan-1  H5   0.020
 1V8  plan-2  OAC  0.020
 1V8  plan-2  CAF  0.020
 1V8  plan-2  CAR  0.020
 1V8  plan-2  CAT  0.020
 1V8  plan-2  CAS  0.020
 1V8  plan-2  CAQ  0.020
 1V8  plan-2  CAE  0.020
 1V8  plan-2  CAD  0.020
 1V8  plan-2  H6   0.020
 1V8  plan-2  H7   0.020
 1V8  plan-2  H8   0.020
 1V8  plan-2  H9   0.020
 1V8  plan-3  CAE  0.020
 1V8  plan-3  CAD  0.020
 1V8  plan-3  OAN  0.020
 1V8  plan-3  CAB  0.020

