# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 08:42:57 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3
#
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
 0XV  0XV  (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone  ligand  37  21  .  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_0XV
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
 0XV  CAV  C  CH3   0  -0.752  -2.1856   3.2255  -1.5709
 0XV  CAI  C  CR5   0   0.368  -2.1943   1.9113  -0.8943
 0XV  OAH  O  O     0  -0.448  -3.3371   1.1981  -0.9957
 0XV  CAB  C  CR56  0   0.346  -3.1575   0.0310  -0.3301
 0XV  CAC  C  CR16  0  -0.336  -4.1019  -0.9659  -0.1708
 0XV  CAD  C  CR16  0  -0.276  -3.7084  -2.0712   0.5678
 0XV  CAE  C  CR16  0  -0.254  -2.4251  -2.1533   1.1199
 0XV  CAF  C  CR16  0  -0.374  -1.4963  -1.1411   0.9445
 0XV  CAA  C  CR56  0   0.071  -1.8672  -0.0250   0.1932
 0XV  CAG  C  CR5   0  -0.145  -1.2491   1.2235  -0.1937
 0XV  CAJ  C  C     0   0.308   0.0979   1.7256   0.1277
 0XV  OAK  O  O     0  -0.407   0.2729   2.8982   0.4139
 0XV  CAL  C  CR6   0  -0.030   1.2239   0.7715   0.0884
 0XV  CAM  C  CR16  0  -0.342   1.1953  -0.3498  -0.7364
 0XV  CAN  C  CR6   0   0.017   2.2722  -1.2185  -0.8176
 0XV  CAO  C  CH3   0  -0.776   2.2373  -2.4167  -1.7221
 0XV  CAP  C  CR6   0   0.290   3.3974  -0.9523  -0.0280
 0XV  OAW  O  OH1   0  -0.607   4.4744  -1.7549  -0.0323
 0XV  CAQ  C  CR6   0   0.021   3.4599   0.1701   0.8110
 0XV  CAT  C  CH3   0  -0.713   4.6784   0.4237   1.6475
 0XV  CAU  C  CR16  0  -0.336   2.3718   1.0228   0.8418
 0XV  H1   H  HCH3  0   0.265  -2.5833   3.1395  -2.5826
 0XV  H2   H  HCH3  0   0.271  -2.8053   3.9448  -1.0318
 0XV  H3   H  HCH3  0   0.265  -1.1786   3.6274  -1.6268
 0XV  H4   H  HCR6  0   0.273  -5.0935  -0.8871  -0.5962
 0XV  H5   H  HCR6  0   0.262  -4.4096  -2.8799   0.7247
 0XV  H6   H  HCR6  0   0.258  -2.1547  -3.0267   1.6987
 0XV  H7   H  HCR6  0   0.255  -0.5116  -1.2197   1.3849
 0XV  H8   H  HCR6  0   0.266   0.3252  -0.5492  -1.3504
 0XV  H9   H  HCH3  0   0.255   3.0526  -2.4107  -2.4498
 0XV  H10  H  HCH3  0   0.257   2.3005  -3.3548  -1.1645
 0XV  H11  H  HCH3  0   0.270   1.3070  -2.4436  -2.2860
 0XV  H12  H  HOH1  0   0.486   4.3576  -2.4982  -0.6346
 0XV  H13  H  HCH3  0   0.245   5.5821   0.4913   1.0400
 0XV  H14  H  HCH3  0   0.246   4.5782   1.3572   2.1990
 0XV  H15  H  HCH3  0   0.246   4.8416  -0.3743   2.3743
 0XV  H16  H  HCR6  0   0.254   2.4071   1.8956   1.4827

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
 0XV  CAE  CAF  aromatic  1.385  0.020  1.385
 0XV  CAE  CAD  aromatic  1.399  0.020  1.399
 0XV  CAF  CAA  aromatic  1.396  0.020  1.396
 0XV  CAO  CAN  single    1.502  0.020  1.502
 0XV  CAD  CAC  aromatic  1.386  0.020  1.386
 0XV  OAK  CAJ  double    1.220  0.020  1.220
 0XV  CAM  CAN  aromatic  1.386  0.020  1.386
 0XV  CAM  CAL  aromatic  1.392  0.020  1.392
 0XV  CAN  CAP  aromatic  1.400  0.020  1.400
 0XV  CAA  CAG  aromatic  1.446  0.020  1.446
 0XV  CAA  CAB  aromatic  1.394  0.020  1.394
 0XV  CAJ  CAL  single    1.476  0.020  1.476
 0XV  CAJ  CAG  single    1.473  0.020  1.473
 0XV  CAL  CAU  aromatic  1.396  0.020  1.396
 0XV  CAC  CAB  aromatic  1.382  0.020  1.382
 0XV  CAP  OAW  single    1.343  0.020  1.343
 0XV  CAP  CAQ  aromatic  1.403  0.020  1.403
 0XV  CAG  CAI  aromatic  1.363  0.020  1.363
 0XV  CAB  OAH  aromatic  1.356  0.020  1.356
 0XV  CAU  CAQ  aromatic  1.383  0.020  1.383
 0XV  CAQ  CAT  single    1.500  0.020  1.500
 0XV  CAI  OAH  aromatic  1.351  0.020  1.351
 0XV  CAI  CAV  single    1.478  0.020  1.478
 0XV  CAV  H1   single    0.970  0.020  1.090
 0XV  CAV  H2   single    0.970  0.020  1.090
 0XV  CAV  H3   single    0.970  0.020  1.090
 0XV  CAC  H4   single    0.930  0.020  1.080
 0XV  CAD  H5   single    0.930  0.020  1.080
 0XV  CAE  H6   single    0.930  0.020  1.080
 0XV  CAF  H7   single    0.930  0.020  1.080
 0XV  CAM  H8   single    0.930  0.020  1.080
 0XV  CAO  H9   single    0.970  0.020  1.090
 0XV  CAO  H10  single    0.970  0.020  1.090
 0XV  CAO  H11  single    0.970  0.020  1.090
 0XV  OAW  H12  single    0.850  0.020  0.980
 0XV  CAT  H13  single    0.970  0.020  1.090
 0XV  CAT  H14  single    0.970  0.020  1.090
 0XV  CAT  H15  single    0.970  0.020  1.090
 0XV  CAU  H16  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
 0XV  H3   CAV  H2   107.93  3.000
 0XV  H3   CAV  H1   108.65  3.000
 0XV  H2   CAV  H1   107.65  3.000
 0XV  H3   CAV  CAI  110.98  3.000
 0XV  H2   CAV  CAI  110.88  3.000
 0XV  H1   CAV  CAI  110.64  3.000
 0XV  CAG  CAI  OAH  111.03  3.000
 0XV  OAH  CAI  CAV  116.10  3.000
 0XV  CAG  CAI  CAV  132.84  3.000
 0XV  CAB  OAH  CAI  107.79  3.000
 0XV  CAA  CAB  CAC  124.08  3.000
 0XV  CAC  CAB  OAH  125.94  3.000
 0XV  CAA  CAB  OAH  109.98  3.000
 0XV  H4   CAC  CAD  121.84  3.000
 0XV  H4   CAC  CAB  121.89  3.000
 0XV  CAD  CAC  CAB  116.26  3.000
 0XV  H5   CAD  CAE  119.56  3.000
 0XV  H5   CAD  CAC  119.30  3.000
 0XV  CAE  CAD  CAC  121.14  3.000
 0XV  H6   CAE  CAF  119.35  3.000
 0XV  H6   CAE  CAD  119.17  3.000
 0XV  CAF  CAE  CAD  121.48  3.000
 0XV  H7   CAF  CAA  121.28  3.000
 0XV  H7   CAF  CAE  120.39  3.000
 0XV  CAA  CAF  CAE  118.33  3.000
 0XV  CAG  CAA  CAF  136.14  3.000
 0XV  CAG  CAA  CAB  105.11  3.000
 0XV  CAF  CAA  CAB  118.71  3.000
 0XV  CAJ  CAG  CAA  128.82  3.000
 0XV  CAJ  CAG  CAI  125.05  3.000
 0XV  CAA  CAG  CAI  106.07  3.000
 0XV  CAL  CAJ  OAK  121.21  3.000
 0XV  CAL  CAJ  CAG  118.12  3.000
 0XV  OAK  CAJ  CAG  120.67  3.000
 0XV  CAU  CAL  CAM  118.80  3.000
 0XV  CAU  CAL  CAJ  119.76  3.000
 0XV  CAM  CAL  CAJ  121.37  3.000
 0XV  H8   CAM  CAN  118.39  3.000
 0XV  H8   CAM  CAL  120.03  3.000
 0XV  CAN  CAM  CAL  121.57  3.000
 0XV  CAP  CAN  CAO  120.67  3.000
 0XV  CAP  CAN  CAM  118.18  3.000
 0XV  CAO  CAN  CAM  121.15  3.000
 0XV  H11  CAO  H10  107.01  3.000
 0XV  H11  CAO  H9   107.03  3.000
 0XV  H10  CAO  H9   107.53  3.000
 0XV  H11  CAO  CAN  110.59  3.000
 0XV  H10  CAO  CAN  112.09  3.000
 0XV  H9   CAO  CAN  112.29  3.000
 0XV  CAQ  CAP  OAW  116.38  3.000
 0XV  CAQ  CAP  CAN  121.69  3.000
 0XV  OAW  CAP  CAN  121.93  3.000
 0XV  H12  OAW  CAP  111.45  3.000
 0XV  CAU  CAQ  CAT  121.52  3.000
 0XV  CAT  CAQ  CAP  120.34  3.000
 0XV  CAU  CAQ  CAP  118.14  3.000
 0XV  H15  CAT  H14  107.65  3.000
 0XV  H15  CAT  H13  106.99  3.000
 0XV  H14  CAT  H13  107.77  3.000
 0XV  H15  CAT  CAQ  111.67  3.000
 0XV  H14  CAT  CAQ  110.66  3.000
 0XV  H13  CAT  CAQ  111.90  3.000
 0XV  H16  CAU  CAQ  118.97  3.000
 0XV  H16  CAU  CAL  119.42  3.000
 0XV  CAQ  CAU  CAL  121.60  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
 0XV  CONST_01  CAF  CAA  CAG  CAI   180.00   0.0  0
 0XV  CONST_02  CAB  CAA  CAG  CAI     0.00   0.0  0
 0XV  CONST_03  CAA  CAB  OAH  CAI     0.00   0.0  0
 0XV  CONST_04  CAC  CAB  OAH  CAI   180.00   0.0  0
 0XV  CONST_05  CAF  CAA  CAB  OAH   180.00   0.0  0
 0XV  CONST_06  CAG  CAA  CAB  OAH     0.00   0.0  0
 0XV  CONST_07  CAD  CAC  CAB  OAH   180.00   0.0  0
 0XV  CONST_08  CAA  CAG  CAI  OAH     0.00   0.0  0
 0XV  CONST_09  CAE  CAF  CAA  CAB     0.00   0.0  0
 0XV  CONST_10  CAE  CAD  CAC  CAB     0.00   0.0  0
 0XV  CONST_11  CAG  CAI  OAH  CAB     0.00   0.0  0
 0XV  CONST_12  CAF  CAE  CAD  CAC     0.00   0.0  0
 0XV  CONST_13  CAF  CAA  CAB  CAC     0.00   0.0  0
 0XV  CONST_14  CAG  CAA  CAB  CAC   180.00   0.0  0
 0XV  CONST_15  CAA  CAF  CAE  CAD     0.00   0.0  0
 0XV  CONST_16  CAA  CAB  CAC  CAD     0.00   0.0  0
 0XV  CONST_17  CAG  CAA  CAF  CAE   180.00   0.0  0
 0XV  CONST_18  CAP  CAN  CAM  CAL     0.00   0.0  0
 0XV  CONST_19  CAP  CAQ  CAU  CAL     0.00   0.0  0
 0XV  CONST_20  CAQ  CAP  CAN  CAM     0.00   0.0  0
 0XV  CONST_21  CAQ  CAU  CAL  CAM     0.00   0.0  0
 0XV  CONST_22  CAU  CAL  CAM  CAN     0.00   0.0  0
 0XV  CONST_23  CAU  CAQ  CAP  CAN     0.00   0.0  0
 0XV  CONST_24  CAA  CAG  CAI  CAV   180.00   0.0  0
 0XV  CONST_25  CAB  OAH  CAI  CAV   180.00   0.0  0
 0XV  CONST_26  CAJ  CAG  CAI  OAH   180.00   0.0  0
 0XV  CONST_27  CAJ  CAG  CAA  CAB   180.00   0.0  0
 0XV  CONST_28  CAJ  CAG  CAA  CAF     0.00   0.0  0
 0XV  CONST_29  CAN  CAM  CAL  CAJ   180.00   0.0  0
 0XV  CONST_30  CAQ  CAU  CAL  CAJ   180.00   0.0  0
 0XV  CONST_31  CAO  CAN  CAM  CAL   180.00   0.0  0
 0XV  CONST_32  CAT  CAQ  CAU  CAL   180.00   0.0  0
 0XV  CONST_33  OAW  CAP  CAN  CAM   180.00   0.0  0
 0XV  CONST_34  CAT  CAQ  CAP  CAN   180.00   0.0  0
 0XV  CONST_35  CAQ  CAP  CAN  CAO   180.00   0.0  0
 0XV  CONST_36  CAU  CAQ  CAP  OAW   180.00   0.0  0
 0XV  CONST_37  H4   CAC  CAB  OAH     0.00   0.0  0
 0XV  CONST_38  H7   CAF  CAA  CAB   180.00   0.0  0
 0XV  CONST_39  H5   CAD  CAC  CAB   180.00   0.0  0
 0XV  CONST_40  H6   CAE  CAD  CAC   180.00   0.0  0
 0XV  CONST_41  H16  CAU  CAL  CAM   180.00   0.0  0
 0XV  CONST_42  H8   CAM  CAN  CAP   180.00   0.0  0
 0XV  Var_01    CAL  CAJ  CAG  CAI  -142.23  30.0  2
 0XV  Var_02    CAM  CAL  CAJ  CAG    27.50  30.0  2
 0XV  Var_03    H1   CAV  CAI  OAH   -46.84  30.0  2
 0XV  Var_04    H9   CAO  CAN  CAM   121.95  30.0  2
 0XV  Var_05    H13  CAT  CAQ  CAP    57.10  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
 0XV  plan-1  CAJ  0.020
 0XV  plan-1  CAL  0.020
 0XV  plan-1  CAM  0.020
 0XV  plan-1  CAN  0.020
 0XV  plan-1  CAO  0.020
 0XV  plan-1  CAP  0.020
 0XV  plan-1  OAW  0.020
 0XV  plan-1  CAQ  0.020
 0XV  plan-1  CAT  0.020
 0XV  plan-1  CAU  0.020
 0XV  plan-1  H8   0.020
 0XV  plan-1  H16  0.020
 0XV  plan-2  CAV  0.020
 0XV  plan-2  CAI  0.020
 0XV  plan-2  OAH  0.020
 0XV  plan-2  CAB  0.020
 0XV  plan-2  CAC  0.020
 0XV  plan-2  CAD  0.020
 0XV  plan-2  CAE  0.020
 0XV  plan-2  CAF  0.020
 0XV  plan-2  CAA  0.020
 0XV  plan-2  CAG  0.020
 0XV  plan-2  CAJ  0.020
 0XV  plan-2  H4   0.020
 0XV  plan-2  H5   0.020
 0XV  plan-2  H6   0.020
 0XV  plan-2  H7   0.020
 0XV  plan-3  CAG  0.020
 0XV  plan-3  CAJ  0.020
 0XV  plan-3  OAK  0.020
 0XV  plan-3  CAL  0.020

