# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 23:45:33 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 5-chloro-N'-{[2-(trifluoromethyl)phenyl]sulfonyl}-1-benzofuran-2-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccccc1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2
#
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
 CBC  CBC  5-chloro-N'-{[2-(trifluoromethyl)phenyl]sulfonyl}-1-benzofuran-2-carbohydrazide  ligand  37  27  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CBC
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
 CBC  F49  F   F     0  -0.305   5.7564   0.2301  -0.5092
 CBC  C46  C   CT    0   1.066   4.7642  -0.3863  -1.1563
 CBC  F50  F   F     0  -0.304   4.0936   0.5302  -1.8544
 CBC  F51  F   F     0  -0.301   5.3408  -1.1920  -2.0546
 CBC  C41  C   CR6   0  -0.151   3.8808  -1.1657  -0.2128
 CBC  C42  C   CR16  0  -0.282   4.0488  -2.5428  -0.1757
 CBC  C43  C   CR16  0  -0.217   3.2948  -3.3396   0.6759
 CBC  C44  C   CR16  0  -0.229   2.3580  -2.7649   1.5106
 CBC  C45  C   CR16  0  -0.231   2.1834  -1.3886   1.4996
 CBC  C40  C   CR6   0  -0.216   2.9353  -0.5890   0.6504
 CBC  S1   S   S     0   1.379   2.5882   1.1618   0.7637
 CBC  O38  O   OS    0  -0.636   3.7738   1.9575   0.5221
 CBC  O39  O   OS    0  -0.614   1.8372   1.3581   1.9891
 CBC  N33  N   NC1   0  -0.564   1.6123   1.3767  -0.5897
 CBC  N32  N   NH1   0  -0.522   0.3366   0.9131  -0.4527
 CBC  C39  C   C     0   0.492  -0.6500   1.7002   0.0602
 CBC  O37  O   O     0  -0.429  -0.4636   2.8269   0.4680
 CBC  C54  C   CR5   0   0.258  -1.9880   1.0931   0.0736
 CBC  C53  C   CR15  0  -0.343  -3.1639   1.6341   0.4639
 CBC  O40  O   O     0  -0.462  -2.1341  -0.1899  -0.3535
 CBC  C51  C   CR56  0   0.389  -3.4434  -0.4865  -0.2404
 CBC  C50  C   CR56  0   0.052  -4.1434   0.6107   0.2657
 CBC  C49  C   CR16  0  -0.288  -5.5229   0.5224   0.4618
 CBC  C52  C   CR16  0  -0.335  -4.0467  -1.6880  -0.5696
 CBC  C47  C   CR16  0  -0.221  -5.4127  -1.7663  -0.3741
 CBC  C48  C   CR6   0  -0.043  -6.1274  -0.6726   0.1343
 CBC  CL1  CL  CL    0  -0.123  -7.8395  -0.8415   0.3550
 CBC  H42  H   HCR6  0   0.290   4.7760  -3.0213  -0.8148
 CBC  H43  H   HCR6  0   0.287   3.4508  -4.4095   0.6776
 CBC  H44  H   HCR6  0   0.286   1.7630  -3.3738   2.1767
 CBC  H45  H   HCR6  0   0.300   1.4567  -0.9458   2.1644
 CBC  H33  H   HNC1  0   0.429   1.6956   2.3098  -0.9886
 CBC  H32  H   HNH1  0   0.432   0.1268   0.0715  -0.9687
 CBC  H53  H   HCR5  0   0.286  -3.3190   2.6320   0.8405
 CBC  H49  H   HCR6  0   0.288  -6.0901   1.3561   0.8521
 CBC  H52  H   HCR6  0   0.289  -3.4887  -2.5272  -0.9613
 CBC  H47  H   HCR6  0   0.290  -5.9344  -2.6811  -0.6185

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
 CBC  F49  C46  single    1.335  0.020  1.335
 CBC  C46  F50  single    1.333  0.020  1.333
 CBC  C46  F51  single    1.337  0.020  1.337
 CBC  C46  C41  single    1.509  0.020  1.509
 CBC  C41  C42  aromatic  1.388  0.020  1.388
 CBC  C41  C40  aromatic  1.404  0.020  1.404
 CBC  C42  C43  aromatic  1.389  0.020  1.389
 CBC  C42  H42  single    0.930  0.020  1.080
 CBC  C43  C44  aromatic  1.380  0.020  1.380
 CBC  C43  H43  single    0.930  0.020  1.080
 CBC  C44  C45  aromatic  1.387  0.020  1.387
 CBC  C44  H44  single    0.930  0.020  1.080
 CBC  C45  C40  aromatic  1.388  0.020  1.388
 CBC  C45  H45  single    0.930  0.020  1.080
 CBC  C40  S1   single    1.788  0.020  1.788
 CBC  S1   O38  double    1.448  0.020  1.448
 CBC  S1   O39  double    1.451  0.020  1.451
 CBC  S1   N33  single    1.682  0.020  1.682
 CBC  N33  N32  single    1.364  0.020  1.364
 CBC  N33  H33  single    0.890  0.020  1.040
 CBC  N32  C39  single    1.362  0.020  1.362
 CBC  N32  H32  single    0.860  0.020  1.020
 CBC  C39  O37  double    1.213  0.020  1.213
 CBC  C39  C54  single    1.469  0.020  1.469
 CBC  C54  C53  aromatic  1.352  0.020  1.352
 CBC  C54  O40  aromatic  1.360  0.020  1.360
 CBC  C53  C50  aromatic  1.430  0.020  1.430
 CBC  C53  H53  single    0.930  0.020  1.080
 CBC  O40  C51  aromatic  1.347  0.020  1.347
 CBC  C51  C50  aromatic  1.396  0.020  1.396
 CBC  C51  C52  aromatic  1.384  0.020  1.384
 CBC  C50  C49  aromatic  1.396  0.020  1.396
 CBC  C49  C48  aromatic  1.379  0.020  1.379
 CBC  C49  H49  single    0.930  0.020  1.080
 CBC  C52  C47  aromatic  1.382  0.020  1.382
 CBC  C52  H52  single    0.930  0.020  1.080
 CBC  C47  C48  aromatic  1.402  0.020  1.402
 CBC  C47  H47  single    0.930  0.020  1.080
 CBC  C48  CL1  single    1.735  0.020  1.735

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
 CBC  C41  C46  F51  111.17  3.000
 CBC  C41  C46  F50  112.83  3.000
 CBC  F51  C46  F50  106.22  3.000
 CBC  C41  C46  F49  111.74  3.000
 CBC  F51  C46  F49  106.45  3.000
 CBC  F50  C46  F49  108.07  3.000
 CBC  C40  C41  C42  118.20  3.000
 CBC  C40  C41  C46  124.49  3.000
 CBC  C42  C41  C46  117.28  3.000
 CBC  H42  C42  C43  118.31  3.000
 CBC  H42  C42  C41  120.35  3.000
 CBC  C43  C42  C41  121.34  3.000
 CBC  H43  C43  C44  120.60  3.000
 CBC  H43  C43  C42  119.37  3.000
 CBC  C44  C43  C42  120.03  3.000
 CBC  H44  C44  C45  119.64  3.000
 CBC  H44  C44  C43  120.78  3.000
 CBC  C45  C44  C43  119.59  3.000
 CBC  H45  C45  C40  120.33  3.000
 CBC  H45  C45  C44  119.12  3.000
 CBC  C40  C45  C44  120.55  3.000
 CBC  S1   C40  C45  114.84  3.000
 CBC  S1   C40  C41  124.87  3.000
 CBC  C45  C40  C41  120.29  3.000
 CBC  N33  S1   O39  111.22  3.000
 CBC  N33  S1   O38  105.69  3.000
 CBC  O39  S1   O38  119.37  3.000
 CBC  N33  S1   C40  100.75  3.000
 CBC  O39  S1   C40  106.65  3.000
 CBC  O38  S1   C40  111.62  3.000
 CBC  H33  N33  N32  115.29  3.000
 CBC  H33  N33  S1   112.63  3.000
 CBC  N32  N33  S1   114.73  3.000
 CBC  H32  N32  C39  121.58  3.000
 CBC  H32  N32  N33  115.24  3.000
 CBC  C39  N32  N33  121.24  3.000
 CBC  C54  C39  O37  121.39  3.000
 CBC  C54  C39  N32  115.10  3.000
 CBC  O37  C39  N32  123.51  3.000
 CBC  O40  C54  C53  112.01  3.000
 CBC  O40  C54  C39  118.99  3.000
 CBC  C53  C54  C39  129.00  3.000
 CBC  H53  C53  C50  127.75  3.000
 CBC  H53  C53  C54  126.63  3.000
 CBC  C50  C53  C54  105.62  3.000
 CBC  C51  O40  C54  106.60  3.000
 CBC  C52  C51  C50  123.35  3.000
 CBC  C52  C51  O40  126.50  3.000
 CBC  C50  C51  O40  110.15  3.000
 CBC  C49  C50  C51  119.77  3.000
 CBC  C49  C50  C53  134.62  3.000
 CBC  C51  C50  C53  105.61  3.000
 CBC  H49  C49  C48  121.60  3.000
 CBC  H49  C49  C50  121.35  3.000
 CBC  C48  C49  C50  117.05  3.000
 CBC  H52  C52  C47  121.16  3.000
 CBC  H52  C52  C51  122.34  3.000
 CBC  C47  C52  C51  116.51  3.000
 CBC  H47  C47  C48  119.74  3.000
 CBC  H47  C47  C52  119.53  3.000
 CBC  C48  C47  C52  120.73  3.000
 CBC  CL1  C48  C47  118.26  3.000
 CBC  CL1  C48  C49  119.14  3.000
 CBC  C47  C48  C49  122.60  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
 CBC  CONST_01  C44  C43  C42  C41     0.00   0.0  0
 CBC  CONST_02  C44  C45  C40  C41     0.00   0.0  0
 CBC  CONST_03  C45  C40  C41  C42     0.00   0.0  0
 CBC  CONST_04  C45  C44  C43  C42     0.00   0.0  0
 CBC  CONST_05  C40  C41  C42  C43     0.00   0.0  0
 CBC  CONST_06  C40  C45  C44  C43     0.00   0.0  0
 CBC  CONST_07  C51  C50  C53  C54     0.00   0.0  0
 CBC  CONST_08  C49  C50  C53  C54   180.00   0.0  0
 CBC  CONST_09  C50  C51  O40  C54     0.00   0.0  0
 CBC  CONST_10  C52  C51  O40  C54   180.00   0.0  0
 CBC  CONST_11  C51  O40  C54  C53     0.00   0.0  0
 CBC  CONST_12  O40  C51  C50  C53     0.00   0.0  0
 CBC  CONST_13  C52  C51  C50  C53   180.00   0.0  0
 CBC  CONST_14  C48  C49  C50  C53   180.00   0.0  0
 CBC  CONST_15  C50  C53  C54  O40     0.00   0.0  0
 CBC  CONST_16  C49  C50  C51  O40   180.00   0.0  0
 CBC  CONST_17  C47  C52  C51  O40   180.00   0.0  0
 CBC  CONST_18  C48  C49  C50  C51     0.00   0.0  0
 CBC  CONST_19  C48  C47  C52  C51     0.00   0.0  0
 CBC  CONST_20  C47  C52  C51  C50     0.00   0.0  0
 CBC  CONST_21  C47  C48  C49  C50     0.00   0.0  0
 CBC  CONST_22  C52  C51  C50  C49     0.00   0.0  0
 CBC  CONST_23  C52  C47  C48  C49     0.00   0.0  0
 CBC  CONST_24  C43  C42  C41  C46   180.00   0.0  0
 CBC  CONST_25  C45  C40  C41  C46   180.00   0.0  0
 CBC  CONST_26  S1   C40  C41  C42   180.00   0.0  0
 CBC  CONST_27  S1   C40  C45  C44   180.00   0.0  0
 CBC  CONST_28  C50  C53  C54  C39   180.00   0.0  0
 CBC  CONST_29  C51  O40  C54  C39   180.00   0.0  0
 CBC  CONST_30  CL1  C48  C49  C50   180.00   0.0  0
 CBC  CONST_31  CL1  C48  C47  C52   180.00   0.0  0
 CBC  CONST_32  H43  C43  C42  C41   180.00   0.0  0
 CBC  CONST_33  H45  C45  C40  C41   180.00   0.0  0
 CBC  CONST_34  H44  C44  C43  C42   180.00   0.0  0
 CBC  CONST_35  H42  C42  C43  C44   180.00   0.0  0
 CBC  CONST_36  H49  C49  C50  C53     0.00   0.0  0
 CBC  CONST_37  H53  C53  C54  O40   180.00   0.0  0
 CBC  CONST_38  H52  C52  C51  O40     0.00   0.0  0
 CBC  CONST_39  H47  C47  C52  C51   180.00   0.0  0
 CBC  CONST_40  C54  C39  N32  N33   180.00   0.0  0
 CBC  CONST_41  H32  N32  C39  C54     0.00   0.0  0
 CBC  CONST_42  O37  C39  N32  N33     0.00   0.0  0
 CBC  Var_01    C42  C41  C46  F49  -102.98  30.0  2
 CBC  Var_02    O38  S1   C40  C41   -33.12  30.0  2
 CBC  Var_03    C53  C54  C39  N32  -177.06  30.0  2
 CBC  Var_04    N32  N33  S1   C40    75.54  30.0  3
 CBC  Var_05    C39  N32  N33  S1     88.09  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
 CBC  plan-1  C46  0.020
 CBC  plan-1  C41  0.020
 CBC  plan-1  C42  0.020
 CBC  plan-1  C43  0.020
 CBC  plan-1  C44  0.020
 CBC  plan-1  C45  0.020
 CBC  plan-1  C40  0.020
 CBC  plan-1  S1   0.020
 CBC  plan-1  H42  0.020
 CBC  plan-1  H43  0.020
 CBC  plan-1  H44  0.020
 CBC  plan-1  H45  0.020
 CBC  plan-2  C39  0.020
 CBC  plan-2  C54  0.020
 CBC  plan-2  C53  0.020
 CBC  plan-2  O40  0.020
 CBC  plan-2  C51  0.020
 CBC  plan-2  C50  0.020
 CBC  plan-2  C49  0.020
 CBC  plan-2  C52  0.020
 CBC  plan-2  C47  0.020
 CBC  plan-2  C48  0.020
 CBC  plan-2  CL1  0.020
 CBC  plan-2  H53  0.020
 CBC  plan-2  H49  0.020
 CBC  plan-2  H52  0.020
 CBC  plan-2  H47  0.020
 CBC  plan-3  N33  0.020
 CBC  plan-3  N32  0.020
 CBC  plan-3  C39  0.020
 CBC  plan-3  O37  0.020
 CBC  plan-3  C54  0.020
 CBC  plan-3  H32  0.020

