# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 17:32:47 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(F)c1[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O
#
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
 7CO  7CO  2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide  ligand  38  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7CO
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
 7CO  C13   C  CR16  0  -0.357   0.8399   0.5522  -0.8542
 7CO  C17   C  CH2   0  -0.474   4.2356  -2.0718  -1.5293
 7CO  C21   C  CR16  0  -0.294   2.4440   1.8252   0.4050
 7CO  C22   C  CR16  0  -0.251   1.5115   2.8420   0.5312
 7CO  O01   O  OS    0  -0.636  -3.7607   0.8060  -1.2304
 7CO  S02   S  S     0   1.374  -2.6476   1.0950  -0.3511
 7CO  C03   C  CR6   0  -0.590  -2.1804  -0.4091   0.4835
 7CO  C04   C  CR6   0   0.615  -2.0004  -0.5157   1.8602
 7CO  F05   F  F     0  -0.278  -2.1779   0.5381   2.6456
 7CO  C06   C  CR16  0  -0.416  -1.6347  -1.7088   2.4539
 7CO  C07   C  CR16  0  -0.209  -1.4383  -2.8257   1.6605
 7CO  C08   C  CR16  0  -0.409  -1.6020  -2.7638   0.2837
 7CO  C09   C  CR6   0   0.627  -1.9712  -1.5614  -0.2718
 7CO  F10   F  F     0  -0.294  -2.1051  -1.4778  -1.5974
 7CO  C12   C  CR6   0   0.298  -0.0772   1.5884  -0.7300
 7CO  C14   C  CR6   0   0.385   2.1087   0.6582  -0.2889
 7CO  N15   N  NR5   0  -0.583   3.0176  -0.3927  -0.4540
 7CO  C16   C  CH2   0  -0.290   2.8956  -1.3455  -1.5532
 7CO  C18   C  CH2   0  -0.588   4.6206  -2.0321  -0.0575
 7CO  C19   C  CR5   0   0.530   3.9566  -0.7795   0.4641
 7CO  O20   O  O     0  -0.465   4.1873  -0.2284   1.5211
 7CO  C23   C  CR16  0  -0.278   0.2480   2.7415  -0.0321
 7CO  O24   O  OS    0  -0.616  -2.7582   2.1450   0.6352
 7CO  H131  H  HCR6  0   0.272   0.5531  -0.3373  -1.4003
 7CO  H172  H  HCH2  0   0.263   4.1565  -3.0801  -1.9296
 7CO  H171  H  HCH2  0   0.256   4.9658  -1.5254  -2.1270
 7CO  H211  H  HCR6  0   0.276   3.4269   1.9549   0.8287
 7CO  H221  H  HCR6  0   0.267   1.7872   3.7434   1.0628
 7CO  H061  H  HCR6  0   0.302  -1.5074  -1.7536   3.5264
 7CO  H071  H  HCR6  0   0.298  -1.1485  -3.7600   2.1200
 7CO  H081  H  HCR6  0   0.304  -1.4441  -3.6280  -0.3466
 7CO  H161  H  HCH2  0   0.270   2.7065  -0.8245  -2.4914
 7CO  H162  H  HCH2  0   0.246   2.0687  -2.0407  -1.3773
 7CO  H181  H  HCH2  0   0.280   4.2088  -2.8847   0.4916
 7CO  H182  H  HCH2  0   0.282   5.6934  -2.0112   0.1290
 7CO  H231  H  HCR6  0   0.270  -0.4590   3.5545   0.0463
 7CO  H111  H  HNC1  0   0.426  -1.3785   0.9358  -2.1982
 7CO  N11   N  NC1   0  -0.809  -1.3598   1.4582  -1.3283

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
 7CO  C13  C12   aromatic  1.389  0.020  1.389
 7CO  C13  C14   aromatic  1.393  0.020  1.393
 7CO  C17  C16   single    1.524  0.020  1.524
 7CO  C17  C18   single    1.522  0.020  1.522
 7CO  C21  C22   aromatic  1.385  0.020  1.385
 7CO  C21  C14   aromatic  1.398  0.020  1.398
 7CO  C22  C23   aromatic  1.387  0.020  1.387
 7CO  O01  S02   double    1.448  0.020  1.448
 7CO  S02  C03   single    1.782  0.020  1.782
 7CO  S02  N11   single    1.657  0.020  1.657
 7CO  S02  O24   double    1.445  0.020  1.445
 7CO  C03  C04   aromatic  1.392  0.020  1.392
 7CO  C03  C09   aromatic  1.394  0.020  1.394
 7CO  C04  F05   single    1.326  0.020  1.326
 7CO  C04  C06   aromatic  1.382  0.020  1.382
 7CO  C06  C07   aromatic  1.384  0.020  1.384
 7CO  C07  C08   aromatic  1.388  0.020  1.388
 7CO  C08  C09   aromatic  1.375  0.020  1.375
 7CO  C09  F10   single    1.335  0.020  1.335
 7CO  N11  C12   single    1.421  0.020  1.421
 7CO  C12  C23   aromatic  1.387  0.020  1.387
 7CO  C14  N15   single    1.399  0.020  1.399
 7CO  N15  C16   single    1.460  0.020  1.460
 7CO  N15  C19   single    1.369  0.020  1.369
 7CO  C18  C19   single    1.511  0.020  1.511
 7CO  C19  O20   double    1.214  0.020  1.214
 7CO  C13  H131  single    0.930  0.020  1.080
 7CO  C17  H172  single    0.970  0.020  1.090
 7CO  C17  H171  single    0.970  0.020  1.090
 7CO  C21  H211  single    0.930  0.020  1.080
 7CO  C22  H221  single    0.930  0.020  1.080
 7CO  C06  H061  single    0.930  0.020  1.080
 7CO  C07  H071  single    0.930  0.020  1.080
 7CO  C08  H081  single    0.930  0.020  1.080
 7CO  N11  H111  single    0.890  0.020  1.040
 7CO  C16  H161  single    0.970  0.020  1.090
 7CO  C16  H162  single    0.970  0.020  1.090
 7CO  C18  H181  single    0.970  0.020  1.090
 7CO  C18  H182  single    0.970  0.020  1.090
 7CO  C23  H231  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
 7CO  H131  C13  C14   120.57  3.000
 7CO  H131  C13  C12   118.88  3.000
 7CO  C14   C13  C12   120.54  3.000
 7CO  H171  C17  H172  108.14  3.000
 7CO  H171  C17  C18   110.34  3.000
 7CO  H172  C17  C18   113.48  3.000
 7CO  H171  C17  C16   109.96  3.000
 7CO  H172  C17  C16   111.84  3.000
 7CO  C18   C17  C16   103.01  3.000
 7CO  H211  C21  C14   120.93  3.000
 7CO  H211  C21  C22   119.30  3.000
 7CO  C14   C21  C22   119.76  3.000
 7CO  H221  C22  C23   119.47  3.000
 7CO  H221  C22  C21   118.99  3.000
 7CO  C23   C22  C21   121.53  3.000
 7CO  O24   S02  N11   107.63  3.000
 7CO  O24   S02  C03   108.28  3.000
 7CO  N11   S02  C03   104.92  3.000
 7CO  O24   S02  O01   120.05  3.000
 7CO  N11   S02  O01   106.45  3.000
 7CO  C03   S02  O01   108.51  3.000
 7CO  C09   C03  C04   116.95  3.000
 7CO  C09   C03  S02   118.90  3.000
 7CO  C04   C03  S02   124.15  3.000
 7CO  C06   C04  F05   117.84  3.000
 7CO  C06   C04  C03   121.67  3.000
 7CO  F05   C04  C03   120.49  3.000
 7CO  H061  C06  C07   121.24  3.000
 7CO  H061  C06  C04   119.55  3.000
 7CO  C07   C06  C04   119.21  3.000
 7CO  H071  C07  C08   119.47  3.000
 7CO  H071  C07  C06   119.47  3.000
 7CO  C08   C07  C06   121.06  3.000
 7CO  H081  C08  C09   120.18  3.000
 7CO  H081  C08  C07   121.69  3.000
 7CO  C09   C08  C07   118.13  3.000
 7CO  F10   C09  C08   118.87  3.000
 7CO  F10   C09  C03   118.13  3.000
 7CO  C08   C09  C03   122.98  3.000
 7CO  C23   C12  N11   119.98  3.000
 7CO  C23   C12  C13   120.69  3.000
 7CO  N11   C12  C13   119.32  3.000
 7CO  N15   C14  C21   121.97  3.000
 7CO  N15   C14  C13   119.12  3.000
 7CO  C21   C14  C13   118.90  3.000
 7CO  C19   N15  C16   112.20  3.000
 7CO  C19   N15  C14   125.36  3.000
 7CO  C16   N15  C14   121.65  3.000
 7CO  H162  C16  H161  108.12  3.000
 7CO  H162  C16  N15   110.90  3.000
 7CO  H161  C16  N15   110.54  3.000
 7CO  H162  C16  C17   111.04  3.000
 7CO  H161  C16  C17   113.19  3.000
 7CO  N15   C16  C17   103.04  3.000
 7CO  H182  C18  H181  107.43  3.000
 7CO  H182  C18  C19   110.97  3.000
 7CO  H181  C18  C19   107.90  3.000
 7CO  H182  C18  C17   114.54  3.000
 7CO  H181  C18  C17   111.69  3.000
 7CO  C19   C18  C17   104.15  3.000
 7CO  O20   C19  C18   126.40  3.000
 7CO  O20   C19  N15   125.86  3.000
 7CO  C18   C19  N15   107.71  3.000
 7CO  H231  C23  C12   120.59  3.000
 7CO  H231  C23  C22   120.81  3.000
 7CO  C12   C23  C22   118.58  3.000
 7CO  H111  N11  C12   115.12  3.000
 7CO  H111  N11  S02   112.24  3.000
 7CO  C12   N11  S02   118.24  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
 7CO  CONST_01  C22   C23  C12  C13     0.00   0.0  0
 7CO  CONST_02  C22   C21  C14  C13     0.00   0.0  0
 7CO  CONST_03  C12   C23  C22  C21     0.00   0.0  0
 7CO  CONST_04  C12   C13  C14  C21     0.00   0.0  0
 7CO  CONST_05  C07   C06  C04  C03     0.00   0.0  0
 7CO  CONST_06  C07   C08  C09  C03     0.00   0.0  0
 7CO  CONST_07  C08   C09  C03  C04     0.00   0.0  0
 7CO  CONST_08  C08   C07  C06  C04     0.00   0.0  0
 7CO  CONST_09  C09   C03  C04  C06     0.00   0.0  0
 7CO  CONST_10  C09   C08  C07  C06     0.00   0.0  0
 7CO  CONST_11  C23   C12  C13  C14     0.00   0.0  0
 7CO  CONST_12  C23   C22  C21  C14     0.00   0.0  0
 7CO  CONST_13  N15   C14  C21  C22   180.00   0.0  0
 7CO  CONST_14  N15   C14  C13  C12   180.00   0.0  0
 7CO  CONST_15  C18   C19  N15  C14   180.00   0.0  0
 7CO  CONST_16  C18   C19  N15  C16     0.00   0.0  0
 7CO  CONST_17  N11   C12  C23  C22   180.00   0.0  0
 7CO  CONST_18  C06   C04  C03  S02   180.00   0.0  0
 7CO  CONST_19  C08   C09  C03  S02   180.00   0.0  0
 7CO  CONST_20  F10   C09  C03  C04   180.00   0.0  0
 7CO  CONST_21  C09   C03  C04  F05   180.00   0.0  0
 7CO  CONST_22  C07   C06  C04  F05   180.00   0.0  0
 7CO  CONST_23  F10   C09  C08  C07   180.00   0.0  0
 7CO  CONST_24  C14   C13  C12  N11   180.00   0.0  0
 7CO  CONST_25  O20   C19  N15  C14     0.00   0.0  0
 7CO  CONST_26  O20   C19  N15  C16   180.00   0.0  0
 7CO  CONST_27  H231  C23  C12  C13   180.00   0.0  0
 7CO  CONST_28  H211  C21  C14  C13   180.00   0.0  0
 7CO  CONST_29  H131  C13  C14  C21   180.00   0.0  0
 7CO  CONST_30  H061  C06  C04  C03   180.00   0.0  0
 7CO  CONST_31  H081  C08  C09  C03   180.00   0.0  0
 7CO  CONST_32  H071  C07  C06  C04   180.00   0.0  0
 7CO  CONST_33  H221  C22  C23  C12   180.00   0.0  0
 7CO  Var_01    C16   N15  C14  C13    22.57  30.0  2
 7CO  Var_02    C14   N15  C16  C17   167.18  30.0  1
 7CO  Var_03    N15   C19  C18  C17    15.75  30.0  1
 7CO  Var_04    C18   C17  C16  N15    30.57  30.0  1
 7CO  Var_05    C19   C18  C17  C16   -28.40  30.0  1
 7CO  Var_06    C04   C03  S02  O01  -130.19  30.0  2
 7CO  Var_07    C12   N11  S02  C03   -55.83  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
 7CO  plan-1  C13   0.020
 7CO  plan-1  C21   0.020
 7CO  plan-1  C22   0.020
 7CO  plan-1  C12   0.020
 7CO  plan-1  C14   0.020
 7CO  plan-1  N15   0.020
 7CO  plan-1  C23   0.020
 7CO  plan-1  H131  0.020
 7CO  plan-1  H211  0.020
 7CO  plan-1  H221  0.020
 7CO  plan-1  H231  0.020
 7CO  plan-1  N11   0.020
 7CO  plan-2  S02   0.020
 7CO  plan-2  C03   0.020
 7CO  plan-2  C04   0.020
 7CO  plan-2  F05   0.020
 7CO  plan-2  C06   0.020
 7CO  plan-2  C07   0.020
 7CO  plan-2  C08   0.020
 7CO  plan-2  C09   0.020
 7CO  plan-2  F10   0.020
 7CO  plan-2  H061  0.020
 7CO  plan-2  H071  0.020
 7CO  plan-2  H081  0.020
 7CO  plan-3  S02   0.020
 7CO  plan-3  C12   0.020
 7CO  plan-3  H111  0.020
 7CO  plan-3  N11   0.020
 7CO  plan-4  C14   0.020
 7CO  plan-4  N15   0.020
 7CO  plan-4  C16   0.020
 7CO  plan-4  C18   0.020
 7CO  plan-4  C19   0.020
 7CO  plan-4  O20   0.020

