# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 14:34:57 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(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
 7CJ  7CJ  3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide  ligand  38  23  .  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_7CJ
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
 7CJ  C10   C  CH2   0  -0.583  -3.9906  -2.0392  -0.9184
 7CJ  C13   C  CR16  0  -0.330  -2.1064   0.9806   2.0927
 7CJ  C15   C  CR16  0  -0.268  -0.0769   2.2730   1.9215
 7CJ  C17   C  CR16  0  -0.251   2.5040  -0.5508  -1.8464
 7CJ  C20   C  CR6   0   0.565   1.2821  -2.3309  -0.1265
 7CJ  C22   C  CR16  0  -0.379   1.6422  -1.0914   0.3585
 7CJ  S02   S  S     0   1.358   2.6019   1.4348   0.0326
 7CJ  C04   C  CR6   0   0.263   0.0557   1.8436   0.6082
 7CJ  C05   C  CR16  0  -0.319  -0.8767   0.9932   0.0291
 7CJ  C06   C  CR6   0   0.380  -1.9718   0.5480   0.7713
 7CJ  N07   N  NR5   0  -0.585  -2.9359  -0.3079   0.2277
 7CJ  C08   C  CH2   0  -0.289  -4.2457  -0.4634   0.8535
 7CJ  C09   C  CH2   0  -0.477  -5.0493  -1.2191  -0.1981
 7CJ  C11   C  CR5   0   0.532  -2.7275  -1.2230  -0.7709
 7CJ  O12   O  O     0  -0.453  -1.7025  -1.3703  -1.4040
 7CJ  C14   C  CR16  0  -0.251  -1.1678   1.8334   2.6526
 7CJ  C16   C  CR6   0  -0.183   2.2494  -0.2092  -0.5259
 7CJ  C18   C  CR16  0  -0.230   2.1437  -1.8162  -2.2868
 7CJ  C19   C  CR16  0  -0.386   1.5255  -2.7149  -1.4308
 7CJ  O23   O  OS    0  -0.638   2.8766   1.3790   1.4555
 7CJ  H102  H  HCH2  0   0.279  -3.8246  -3.0047  -0.4308
 7CJ  H101  H  HCH2  0   0.279  -4.2080  -2.2364  -1.9672
 7CJ  H131  H  HCR6  0   0.281  -2.9386   0.6515   2.6996
 7CJ  H151  H  HCR6  0   0.265   0.6487   2.9463   2.3552
 7CJ  H171  H  HCR6  0   0.288   2.9806   0.1445  -2.5230
 7CJ  H221  H  HCR6  0   0.302   1.4471  -0.8294   1.3895
 7CJ  H051  H  HCR6  0   0.284  -0.7345   0.6802  -0.9932
 7CJ  H081  H  HCH2  0   0.251  -4.1657  -1.0378   1.7813
 7CJ  H082  H  HCH2  0   0.265  -4.6729   0.5102   1.0929
 7CJ  H091  H  HCH2  0   0.255  -5.5167  -0.5149  -0.8873
 7CJ  H092  H  HCH2  0   0.262  -5.8359  -1.8217   0.2508
 7CJ  H141  H  HCR6  0   0.265  -1.2965   2.1587   3.6762
 7CJ  H181  H  HCR6  0   0.283   2.3458  -2.1041  -3.3091
 7CJ  H191  H  HCR6  0   0.292   1.2346  -3.6993  -1.7722
 7CJ  H031  H  HNC1  0   0.421   0.9783   2.4459  -1.1350
 7CJ  N03   N  NC1   0  -0.798   1.1777   2.2770  -0.1534
 7CJ  F21   F  F     0  -0.308   0.6823  -3.1931   0.7027
 7CJ  O01   O  OS    0  -0.645   3.5497   2.0460  -0.8802

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
 7CJ  C10  C09   single    1.521  0.020  1.521
 7CJ  C10  C11   single    1.511  0.020  1.511
 7CJ  C13  C06   aromatic  1.397  0.020  1.397
 7CJ  C13  C14   aromatic  1.386  0.020  1.386
 7CJ  C15  C04   aromatic  1.388  0.020  1.388
 7CJ  C15  C14   aromatic  1.385  0.020  1.385
 7CJ  C17  C16   aromatic  1.387  0.020  1.387
 7CJ  C17  C18   aromatic  1.388  0.020  1.388
 7CJ  C20  C22   aromatic  1.379  0.020  1.379
 7CJ  C20  C19   aromatic  1.381  0.020  1.381
 7CJ  C20  F21   single    1.338  0.020  1.338
 7CJ  C22  C16   aromatic  1.389  0.020  1.389
 7CJ  O01  S02   double    1.451  0.020  1.451
 7CJ  S02  N03   single    1.665  0.020  1.665
 7CJ  S02  C16   single    1.772  0.020  1.772
 7CJ  S02  O23   double    1.450  0.020  1.450
 7CJ  N03  C04   single    1.424  0.020  1.424
 7CJ  C04  C05   aromatic  1.388  0.020  1.388
 7CJ  C05  C06   aromatic  1.396  0.020  1.396
 7CJ  C06  N07   single    1.399  0.020  1.399
 7CJ  N07  C08   single    1.460  0.020  1.460
 7CJ  N07  C11   single    1.370  0.020  1.370
 7CJ  C08  C09   single    1.524  0.020  1.524
 7CJ  C11  O12   double    1.214  0.020  1.214
 7CJ  C18  C19   aromatic  1.387  0.020  1.387
 7CJ  C10  H102  single    0.970  0.020  1.090
 7CJ  C10  H101  single    0.970  0.020  1.090
 7CJ  C13  H131  single    0.930  0.020  1.080
 7CJ  C15  H151  single    0.930  0.020  1.080
 7CJ  C17  H171  single    0.930  0.020  1.080
 7CJ  C22  H221  single    0.930  0.020  1.080
 7CJ  N03  H031  single    0.890  0.020  1.040
 7CJ  C05  H051  single    0.930  0.020  1.080
 7CJ  C08  H081  single    0.970  0.020  1.090
 7CJ  C08  H082  single    0.970  0.020  1.090
 7CJ  C09  H091  single    0.970  0.020  1.090
 7CJ  C09  H092  single    0.970  0.020  1.090
 7CJ  C14  H141  single    0.930  0.020  1.080
 7CJ  C18  H181  single    0.930  0.020  1.080
 7CJ  C19  H191  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
 7CJ  H101  C10  H102  107.43  3.000
 7CJ  H101  C10  C11   111.02  3.000
 7CJ  H102  C10  C11   107.83  3.000
 7CJ  H101  C10  C09   114.51  3.000
 7CJ  H102  C10  C09   111.74  3.000
 7CJ  C11   C10  C09   104.15  3.000
 7CJ  H131  C13  C14   118.79  3.000
 7CJ  H131  C13  C06   120.72  3.000
 7CJ  C14   C13  C06   120.49  3.000
 7CJ  H151  C15  C14   120.99  3.000
 7CJ  H151  C15  C04   120.54  3.000
 7CJ  C14   C15  C04   118.46  3.000
 7CJ  H171  C17  C18   120.16  3.000
 7CJ  H171  C17  C16   121.22  3.000
 7CJ  C18   C17  C16   118.62  3.000
 7CJ  F21   C20  C19   119.01  3.000
 7CJ  F21   C20  C22   118.57  3.000
 7CJ  C19   C20  C22   122.41  3.000
 7CJ  H221  C22  C16   122.14  3.000
 7CJ  H221  C22  C20   120.40  3.000
 7CJ  C16   C22  C20   117.46  3.000
 7CJ  O23   S02  C16   108.14  3.000
 7CJ  O23   S02  N03   106.92  3.000
 7CJ  C16   S02  N03   105.31  3.000
 7CJ  O23   S02  O01   120.64  3.000
 7CJ  C16   S02  O01   108.82  3.000
 7CJ  N03   S02  O01   105.98  3.000
 7CJ  C05   C04  N03   119.51  3.000
 7CJ  C05   C04  C15   121.33  3.000
 7CJ  N03   C04  C15   119.16  3.000
 7CJ  H051  C05  C06   120.99  3.000
 7CJ  H051  C05  C04   118.98  3.000
 7CJ  C06   C05  C04   120.03  3.000
 7CJ  N07   C06  C05   121.95  3.000
 7CJ  N07   C06  C13   119.38  3.000
 7CJ  C05   C06  C13   118.67  3.000
 7CJ  C11   N07  C08   112.19  3.000
 7CJ  C11   N07  C06   125.93  3.000
 7CJ  C08   N07  C06   121.12  3.000
 7CJ  H082  C08  H081  108.14  3.000
 7CJ  H082  C08  C09   112.82  3.000
 7CJ  H081  C08  C09   111.31  3.000
 7CJ  H082  C08  N07   110.53  3.000
 7CJ  H081  C08  N07   110.72  3.000
 7CJ  C09   C08  N07   103.30  3.000
 7CJ  H092  C09  H091  107.97  3.000
 7CJ  H092  C09  C08   111.79  3.000
 7CJ  H091  C09  C08   109.99  3.000
 7CJ  H092  C09  C10   113.58  3.000
 7CJ  H091  C09  C10   110.32  3.000
 7CJ  C08   C09  C10   103.13  3.000
 7CJ  O12   C11  N07   126.12  3.000
 7CJ  O12   C11  C10   126.12  3.000
 7CJ  N07   C11  C10   107.74  3.000
 7CJ  H141  C14  C15   119.86  3.000
 7CJ  H141  C14  C13   119.12  3.000
 7CJ  C15   C14  C13   121.02  3.000
 7CJ  S02   C16  C22   118.40  3.000
 7CJ  S02   C16  C17   119.47  3.000
 7CJ  C22   C16  C17   122.00  3.000
 7CJ  H181  C18  C19   119.64  3.000
 7CJ  H181  C18  C17   119.63  3.000
 7CJ  C19   C18  C17   120.72  3.000
 7CJ  H191  C19  C18   120.99  3.000
 7CJ  H191  C19  C20   120.24  3.000
 7CJ  C18   C19  C20   118.78  3.000
 7CJ  H031  N03  C04   114.38  3.000
 7CJ  H031  N03  S02   111.10  3.000
 7CJ  C04   N03  S02   117.41  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
 7CJ  CONST_01  C04   C05  C06  C13    0.00   0.0  0
 7CJ  CONST_02  C04   C15  C14  C13    0.00   0.0  0
 7CJ  CONST_03  C06   C05  C04  C15    0.00   0.0  0
 7CJ  CONST_04  C06   C13  C14  C15    0.00   0.0  0
 7CJ  CONST_05  C20   C22  C16  C17    0.00   0.0  0
 7CJ  CONST_06  C20   C19  C18  C17    0.00   0.0  0
 7CJ  CONST_07  C18   C19  C20  C22    0.00   0.0  0
 7CJ  CONST_08  C18   C17  C16  C22    0.00   0.0  0
 7CJ  CONST_09  C14   C15  C04  C05    0.00   0.0  0
 7CJ  CONST_10  C14   C13  C06  C05    0.00   0.0  0
 7CJ  CONST_11  C19   C18  C17  C16    0.00   0.0  0
 7CJ  CONST_12  C19   C20  C22  C16    0.00   0.0  0
 7CJ  CONST_13  N07   C06  C05  C04  180.00   0.0  0
 7CJ  CONST_14  C14   C13  C06  N07  180.00   0.0  0
 7CJ  CONST_15  C06   N07  C11  C10  180.00   0.0  0
 7CJ  CONST_16  C08   N07  C11  C10    0.00   0.0  0
 7CJ  CONST_17  S02   C16  C22  C20  180.00   0.0  0
 7CJ  CONST_18  C18   C17  C16  S02  180.00   0.0  0
 7CJ  CONST_19  C14   C15  C04  N03  180.00   0.0  0
 7CJ  CONST_20  C06   C05  C04  N03  180.00   0.0  0
 7CJ  CONST_21  F21   C20  C22  C16  180.00   0.0  0
 7CJ  CONST_22  F21   C20  C19  C18  180.00   0.0  0
 7CJ  CONST_23  O12   C11  N07  C06    0.00   0.0  0
 7CJ  CONST_24  O12   C11  N07  C08  180.00   0.0  0
 7CJ  CONST_25  H051  C05  C06  C13  180.00   0.0  0
 7CJ  CONST_26  H151  C15  C14  C13  180.00   0.0  0
 7CJ  CONST_27  H131  C13  C14  C15  180.00   0.0  0
 7CJ  CONST_28  H221  C22  C16  C17  180.00   0.0  0
 7CJ  CONST_29  H191  C19  C18  C17  180.00   0.0  0
 7CJ  CONST_30  H181  C18  C19  C20  180.00   0.0  0
 7CJ  CONST_31  H171  C17  C16  C22  180.00   0.0  0
 7CJ  CONST_32  H141  C14  C15  C04  180.00   0.0  0
 7CJ  Var_01    N07   C08  C09  C10   29.79  30.0  1
 7CJ  Var_02    C08   N07  C06  C13   17.23  30.0  2
 7CJ  Var_03    C09   C08  N07  C06  168.31  30.0  1
 7CJ  Var_04    C09   C10  C11  N07   16.47  30.0  1
 7CJ  Var_05    C11   C10  C09  C08  -28.30  30.0  1
 7CJ  Var_06    O01   S02  C16  C17  -20.17  30.0  2
 7CJ  Var_07    C16   S02  N03  C04   62.74  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
 7CJ  plan-1  C13   0.020
 7CJ  plan-1  C15   0.020
 7CJ  plan-1  C04   0.020
 7CJ  plan-1  C05   0.020
 7CJ  plan-1  C06   0.020
 7CJ  plan-1  N07   0.020
 7CJ  plan-1  C14   0.020
 7CJ  plan-1  H131  0.020
 7CJ  plan-1  H151  0.020
 7CJ  plan-1  H051  0.020
 7CJ  plan-1  H141  0.020
 7CJ  plan-1  N03   0.020
 7CJ  plan-2  C17   0.020
 7CJ  plan-2  C20   0.020
 7CJ  plan-2  C22   0.020
 7CJ  plan-2  S02   0.020
 7CJ  plan-2  C16   0.020
 7CJ  plan-2  C18   0.020
 7CJ  plan-2  C19   0.020
 7CJ  plan-2  H171  0.020
 7CJ  plan-2  H221  0.020
 7CJ  plan-2  H181  0.020
 7CJ  plan-2  H191  0.020
 7CJ  plan-2  F21   0.020
 7CJ  plan-3  S02   0.020
 7CJ  plan-3  C04   0.020
 7CJ  plan-3  H031  0.020
 7CJ  plan-3  N03   0.020
 7CJ  plan-4  C10   0.020
 7CJ  plan-4  C06   0.020
 7CJ  plan-4  N07   0.020
 7CJ  plan-4  C08   0.020
 7CJ  plan-4  C11   0.020
 7CJ  plan-4  O12   0.020

