# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:28:41 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Cc2cc3c(O)c(O)cc(O)c3cc2C(=O)O1
#
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
 JRO  JRO  6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one  ligand  29  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JRO
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
 JRO  CAA   C  CH3   0  -0.727  -4.9818   1.6792  -0.0597
 JRO  OAB   O  O     0  -0.421  -2.9646  -2.3824   0.1220
 JRO  OAC   O  OH1   0  -0.620   4.7985   0.8012  -0.0590
 JRO  OAD   O  OH1   0  -0.616   1.9840  -2.9883   0.1613
 JRO  OAE   O  OH1   0  -0.655   2.6389   2.4858  -0.0947
 JRO  CAF   C  CR16  0  -0.501   3.4184  -1.0908   0.0594
 JRO  CAG   C  CR16  0  -0.468  -2.4654   1.5980  -0.0513
 JRO  CAH   C  CR16  0  -0.419  -0.0035   1.3710  -0.0490
 JRO  CAI   C  CR16  0  -0.300  -0.2791  -1.4069   0.0753
 JRO  OAJ   O  O     0  -0.460  -3.7794  -0.3562   0.0305
 JRO  CAK   C  CR6   0   0.378  -3.6619   1.0020  -0.0272
 JRO  CAL   C  CR6   0   0.335   3.5534   0.3118  -0.0263
 JRO  CAM   C  CR6   0   0.345   2.1771  -1.6637   0.0897
 JRO  CAN   C  CR6   0   0.122   2.4459   1.1295  -0.0651
 JRO  CAO   C  CR6   0   0.562  -2.7235  -1.2029   0.0687
 JRO  CAP   C  CR66  0   0.283  -1.2608   0.8111  -0.0217
 JRO  CAQ   C  CR66  0  -0.032   1.0043  -0.8514   0.0463
 JRO  CAR   C  CR66  0   0.089   1.1529   0.5671  -0.0251
 JRO  CAS   C  CR66  0  -0.204  -1.3957  -0.6001   0.0396
 JRO  HAA   H  HCH3  0   0.264  -5.5642   1.4499   0.8345
 JRO  HAAA  H  HCH3  0   0.262  -4.8507   2.7571  -0.1163
 JRO  HAAB  H  HCH3  0   0.264  -5.5669   1.3567  -0.9228
 JRO  HOAC  H  HOH1  0   0.474   4.7648   1.7665  -0.1073
 JRO  HOAD  H  HOH1  0   0.484   2.8275  -3.4548   0.1899
 JRO  HOAE  H  HOH1  0   0.478   2.4004   2.8364  -0.9618
 JRO  HAF   H  HCR6  0   0.287   4.3135  -1.7015   0.0920
 JRO  HAG   H  HCR6  0   0.274  -2.4097   2.6766  -0.0962
 JRO  HAH   H  HCR6  0   0.255   0.0906   2.4486  -0.0864
 JRO  HAI   H  HCR6  0   0.270  -0.4018  -2.4802   0.1265

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
 JRO  CAK  CAA   single    1.484  0.020  1.484
 JRO  CAA  HAA   single    0.970  0.020  1.090
 JRO  CAA  HAAA  single    0.970  0.020  1.090
 JRO  CAA  HAAB  single    0.970  0.020  1.090
 JRO  OAB  CAO   double    1.205  0.020  1.205
 JRO  CAL  OAC   single    1.338  0.020  1.338
 JRO  OAC  HOAC  single    0.850  0.020  0.980
 JRO  OAD  CAM   single    1.340  0.020  1.340
 JRO  OAD  HOAD  single    0.850  0.020  0.980
 JRO  CAN  OAE   single    1.370  0.020  1.370
 JRO  OAE  HOAE  single    0.850  0.020  0.980
 JRO  CAM  CAF   aromatic  1.368  0.020  1.368
 JRO  CAF  CAL   aromatic  1.412  0.020  1.412
 JRO  CAF  HAF   single    0.930  0.020  1.080
 JRO  CAP  CAG   single    1.439  0.020  1.439
 JRO  CAK  CAG   double    1.337  0.020  1.337
 JRO  CAG  HAG   single    0.930  0.020  1.080
 JRO  CAR  CAH   aromatic  1.409  0.020  1.409
 JRO  CAP  CAH   aromatic  1.377  0.020  1.377
 JRO  CAH  HAH   single    0.930  0.020  1.080
 JRO  CAI  CAQ   aromatic  1.399  0.020  1.399
 JRO  CAI  CAS   aromatic  1.378  0.020  1.378
 JRO  CAI  HAI   single    0.930  0.020  1.080
 JRO  CAO  OAJ   single    1.354  0.020  1.354
 JRO  OAJ  CAK   single    1.365  0.020  1.365
 JRO  CAL  CAN   aromatic  1.377  0.020  1.377
 JRO  CAM  CAQ   aromatic  1.427  0.020  1.427
 JRO  CAR  CAN   aromatic  1.411  0.020  1.411
 JRO  CAO  CAS   single    1.459  0.020  1.459
 JRO  CAS  CAP   aromatic  1.419  0.020  1.419
 JRO  CAQ  CAR   aromatic  1.428  0.020  1.428

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
 JRO  HAAB  CAA  HAAA  108.44  3.000
 JRO  HAAB  CAA  HAA   107.44  3.000
 JRO  HAAA  CAA  HAA   108.38  3.000
 JRO  HAAB  CAA  CAK   111.06  3.000
 JRO  HAAA  CAA  CAK   110.26  3.000
 JRO  HAA   CAA  CAK   111.15  3.000
 JRO  HOAC  OAC  CAL   109.50  3.000
 JRO  HOAD  OAD  CAM   110.71  3.000
 JRO  HOAE  OAE  CAN   110.13  3.000
 JRO  HAF   CAF  CAM   120.86  3.000
 JRO  HAF   CAF  CAL   118.85  3.000
 JRO  CAM   CAF  CAL   120.29  3.000
 JRO  HAG   CAG  CAP   120.22  3.000
 JRO  HAG   CAG  CAK   119.45  3.000
 JRO  CAP   CAG  CAK   120.33  3.000
 JRO  HAH   CAH  CAR   119.84  3.000
 JRO  HAH   CAH  CAP   119.01  3.000
 JRO  CAR   CAH  CAP   121.15  3.000
 JRO  HAI   CAI  CAS   119.36  3.000
 JRO  HAI   CAI  CAQ   119.95  3.000
 JRO  CAS   CAI  CAQ   120.69  3.000
 JRO  CAO   OAJ  CAK   123.81  3.000
 JRO  OAJ   CAK  CAG   121.44  3.000
 JRO  OAJ   CAK  CAA   112.25  3.000
 JRO  CAG   CAK  CAA   126.32  3.000
 JRO  CAN   CAL  CAF   120.98  3.000
 JRO  CAN   CAL  OAC   122.04  3.000
 JRO  CAF   CAL  OAC   116.98  3.000
 JRO  CAQ   CAM  CAF   120.45  3.000
 JRO  CAQ   CAM  OAD   116.47  3.000
 JRO  CAF   CAM  OAD   123.09  3.000
 JRO  CAR   CAN  CAL   119.98  3.000
 JRO  CAR   CAN  OAE   121.62  3.000
 JRO  CAL   CAN  OAE   118.36  3.000
 JRO  CAS   CAO  OAJ   116.81  3.000
 JRO  CAS   CAO  OAB   125.98  3.000
 JRO  OAJ   CAO  OAB   117.21  3.000
 JRO  CAS   CAP  CAH   119.48  3.000
 JRO  CAS   CAP  CAG   117.72  3.000
 JRO  CAH   CAP  CAG   122.80  3.000
 JRO  CAR   CAQ  CAM   118.78  3.000
 JRO  CAR   CAQ  CAI   119.40  3.000
 JRO  CAM   CAQ  CAI   121.82  3.000
 JRO  CAQ   CAR  CAN   119.52  3.000
 JRO  CAQ   CAR  CAH   118.84  3.000
 JRO  CAN   CAR  CAH   121.63  3.000
 JRO  CAP   CAS  CAO   119.89  3.000
 JRO  CAP   CAS  CAI   120.42  3.000
 JRO  CAO   CAS  CAI   119.68  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
 JRO  CONST_01  CAI  CAQ  CAM  CAF   180.00   0.0  0
 JRO  CONST_02  CAR  CAQ  CAM  CAF     0.00   0.0  0
 JRO  CONST_03  CAR  CAN  CAL  CAF     0.00   0.0  0
 JRO  CONST_04  CAL  CAN  CAR  CAH   180.00   0.0  0
 JRO  CONST_05  CAI  CAQ  CAR  CAH     0.00   0.0  0
 JRO  CONST_06  CAM  CAQ  CAR  CAH   180.00   0.0  0
 JRO  CONST_07  CAI  CAS  CAP  CAH     0.00   0.0  0
 JRO  CONST_08  CAN  CAR  CAQ  CAI   180.00   0.0  0
 JRO  CONST_09  CAQ  CAM  CAF  CAL     0.00   0.0  0
 JRO  CONST_10  CAQ  CAR  CAN  CAL     0.00   0.0  0
 JRO  CONST_11  CAN  CAL  CAF  CAM     0.00   0.0  0
 JRO  CONST_12  CAS  CAI  CAQ  CAM   180.00   0.0  0
 JRO  CONST_13  CAN  CAR  CAQ  CAM     0.00   0.0  0
 JRO  CONST_14  CAP  CAH  CAR  CAN   180.00   0.0  0
 JRO  CONST_15  CAQ  CAR  CAH  CAP     0.00   0.0  0
 JRO  CONST_16  CAQ  CAI  CAS  CAP     0.00   0.0  0
 JRO  CONST_17  CAS  CAP  CAH  CAR     0.00   0.0  0
 JRO  CONST_18  CAS  CAI  CAQ  CAR     0.00   0.0  0
 JRO  CONST_19  CAM  CAF  CAL  OAC   180.00   0.0  0
 JRO  CONST_20  CAR  CAN  CAL  OAC   180.00   0.0  0
 JRO  CONST_21  CAL  CAF  CAM  OAD   180.00   0.0  0
 JRO  CONST_22  CAI  CAQ  CAM  OAD     0.00   0.0  0
 JRO  CONST_23  CAR  CAQ  CAM  OAD   180.00   0.0  0
 JRO  CONST_24  CAF  CAL  CAN  OAE   180.00   0.0  0
 JRO  CONST_25  CAH  CAR  CAN  OAE     0.00   0.0  0
 JRO  CONST_26  CAQ  CAR  CAN  OAE   180.00   0.0  0
 JRO  CONST_27  HAH  CAH  CAP  CAG     0.00   0.0  0
 JRO  CONST_28  HAI  CAI  CAQ  CAM     0.00   0.0  0
 JRO  CONST_29  HAF  CAF  CAL  CAN   180.00   0.0  0
 JRO  Var_01    CAK  CAG  CAP  CAH   179.78  30.0  1
 JRO  Var_02    OAJ  CAO  CAS  CAI  -179.97  30.0  1
 JRO  Var_03    CAP  CAG  CAK  OAJ     0.23  30.0  1
 JRO  Var_04    CAS  CAO  OAJ  CAK    -0.26  30.0  1
 JRO  Var_05    HAA  CAA  CAK  CAG  -119.70  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
 JRO  plan-1  OAB  0.020
 JRO  plan-1  OAJ  0.020
 JRO  plan-1  CAO  0.020
 JRO  plan-1  CAS  0.020
 JRO  plan-2  OAC  0.020
 JRO  plan-2  OAD  0.020
 JRO  plan-2  OAE  0.020
 JRO  plan-2  CAF  0.020
 JRO  plan-2  CAG  0.020
 JRO  plan-2  CAH  0.020
 JRO  plan-2  CAI  0.020
 JRO  plan-2  CAL  0.020
 JRO  plan-2  CAM  0.020
 JRO  plan-2  CAN  0.020
 JRO  plan-2  CAO  0.020
 JRO  plan-2  CAP  0.020
 JRO  plan-2  CAQ  0.020
 JRO  plan-2  CAR  0.020
 JRO  plan-2  CAS  0.020
 JRO  plan-2  HAF  0.020
 JRO  plan-2  HAH  0.020
 JRO  plan-2  HAI  0.020

