# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 14:44:24 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3C=CCC3=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
 7CN  7CN  3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide  ligand  36  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_7CN
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
 7CN  C10  C   CH2   0  -0.586   4.5912   2.9069  -0.0784
 7CN  C13  C   CR16  0  -0.283   3.7292  -1.3465   0.9632
 7CN  C15  C   CR16  0  -0.255   2.1939  -3.0815   0.2863
 7CN  C17  C   CR16  0  -0.219  -0.8780  -0.5032   1.3453
 7CN  C20  C   CR6   0  -0.099  -2.1951   1.2477  -0.3578
 7CN  C22  C   CR16  0  -0.217  -2.0516  -0.0773  -0.7364
 7CN  S02  S   S     0   1.361  -1.0998  -2.6103  -0.3831
 7CN  C04  C   CR6   0   0.265   1.4987  -2.1554  -0.4786
 7CN  C05  C   CR16  0  -0.325   1.9176  -0.8323  -0.5360
 7CN  C06  C   CR6   0   0.367   3.0300  -0.4241   0.1901
 7CN  N07  N   NR5   0  -0.627   3.4091   0.9280   0.1583
 7CN  C08  C   CR15  0   0.048   2.5031   2.0044   0.2091
 7CN  C09  C   CR15  0  -0.375   3.1302   3.1689   0.0839
 7CN  C11  C   CR5   0   0.520   4.6915   1.3961  -0.0288
 7CN  O12  O   O     0  -0.452   5.6820   0.7088  -0.1455
 7CN  C14  C   CR16  0  -0.258   3.3085  -2.6670   0.9996
 7CN  C16  C   CR6   0  -0.195  -1.3898  -0.9369   0.1306
 7CN  C18  C   CR16  0  -0.247  -1.0337   0.8293   1.6960
 7CN  C19  C   CR16  0  -0.212  -1.6894   1.7117   0.8498
 7CN  O23  O   OS    0  -0.633  -0.8913  -3.4090   0.8080
 7CN  H1   H   HCH2  0   0.300   4.9997   3.2760  -1.0231
 7CN  H2   H   HCH2  0   0.300   5.1996   3.3479   0.7165
 7CN  H3   H   HCR6  0   0.277   4.5843  -1.0380   1.5468
 7CN  H4   H   HCR6  0   0.272   1.8724  -4.1130   0.3151
 7CN  H5   H   HCR6  0   0.297  -0.3663  -1.1822   2.0129
 7CN  H6   H   HCR6  0   0.309  -2.4463  -0.4324  -1.6790
 7CN  H7   H   HNC1  0   0.424   0.2463  -2.1439  -2.1193
 7CN  H8   H   HCR6  0   0.284   1.3763  -0.1242  -1.1525
 7CN  H9   H   HCR5  0   0.283   1.4532   1.8085   0.3674
 7CN  H10  H   HCR5  0   0.273   2.6687   4.1422   0.1146
 7CN  H11  H   HCR6  0   0.271   3.8540  -3.3806   1.6019
 7CN  H12  H   HCR6  0   0.292  -0.6392   1.1862   2.6372
 7CN  H13  H   HCR6  0   0.297  -1.8033   2.7482   1.1371
 7CN  N03  N   NC1   0  -0.802   0.3477  -2.5688  -1.2023
 7CN  BR1  BR  BR    0  -0.013  -3.0958   2.4396  -1.5043
 7CN  O01  O   OS    0  -0.641  -2.0998  -2.9846  -1.3644

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
 7CN  C09  C10  single    1.493  0.020  1.493
 7CN  C09  C08  double    1.328  0.020  1.328
 7CN  C10  C11  single    1.515  0.020  1.515
 7CN  C08  N07  single    1.408  0.020  1.408
 7CN  C11  N07  single    1.378  0.020  1.378
 7CN  C11  O12  double    1.211  0.020  1.211
 7CN  N07  C06  single    1.405  0.020  1.405
 7CN  C06  C05  aromatic  1.390  0.020  1.390
 7CN  C06  C13  aromatic  1.392  0.020  1.392
 7CN  C05  C04  aromatic  1.389  0.020  1.389
 7CN  O01  S02  double    1.450  0.020  1.450
 7CN  C13  C14  aromatic  1.386  0.020  1.386
 7CN  C04  N03  single    1.421  0.020  1.421
 7CN  C04  C15  aromatic  1.388  0.020  1.388
 7CN  N03  S02  single    1.664  0.020  1.664
 7CN  S02  O23  double    1.449  0.020  1.449
 7CN  S02  C16  single    1.774  0.020  1.774
 7CN  C14  C15  aromatic  1.387  0.020  1.387
 7CN  C16  C22  aromatic  1.389  0.020  1.389
 7CN  C16  C17  aromatic  1.388  0.020  1.388
 7CN  C22  C20  aromatic  1.386  0.020  1.386
 7CN  C17  C18  aromatic  1.387  0.020  1.387
 7CN  C20  BR1  single    1.883  0.020  1.883
 7CN  C20  C19  aromatic  1.389  0.020  1.389
 7CN  C18  C19  aromatic  1.387  0.020  1.387
 7CN  C10  H1   single    0.970  0.020  1.090
 7CN  C10  H2   single    0.970  0.020  1.090
 7CN  C13  H3   single    0.930  0.020  1.080
 7CN  C15  H4   single    0.930  0.020  1.080
 7CN  C17  H5   single    0.930  0.020  1.080
 7CN  C22  H6   single    0.930  0.020  1.080
 7CN  N03  H7   single    0.890  0.020  1.040
 7CN  C05  H8   single    0.930  0.020  1.080
 7CN  C08  H9   single    0.930  0.020  1.080
 7CN  C09  H10  single    0.930  0.020  1.080
 7CN  C14  H11  single    0.930  0.020  1.080
 7CN  C18  H12  single    0.930  0.020  1.080
 7CN  C19  H13  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
 7CN  H2   C10  H1   106.50  3.000
 7CN  H2   C10  C11  109.96  3.000
 7CN  H1   C10  C11  109.89  3.000
 7CN  H2   C10  C09  113.24  3.000
 7CN  H1   C10  C09  113.59  3.000
 7CN  C11  C10  C09  103.66  3.000
 7CN  H3   C13  C14  119.87  3.000
 7CN  H3   C13  C06  120.56  3.000
 7CN  C14  C13  C06  119.56  3.000
 7CN  H4   C15  C14  120.71  3.000
 7CN  H4   C15  C04  120.17  3.000
 7CN  C14  C15  C04  119.12  3.000
 7CN  H5   C17  C18  120.04  3.000
 7CN  H5   C17  C16  121.26  3.000
 7CN  C18  C17  C16  118.71  3.000
 7CN  BR1  C20  C19  119.47  3.000
 7CN  C19  C20  C22  121.29  3.000
 7CN  BR1  C20  C22  119.24  3.000
 7CN  H6   C22  C16  120.97  3.000
 7CN  H6   C22  C20  120.95  3.000
 7CN  C16  C22  C20  118.08  3.000
 7CN  O23  S02  C16  107.78  3.000
 7CN  C16  S02  N03  105.14  3.000
 7CN  O23  S02  N03  107.06  3.000
 7CN  C16  S02  O01  109.06  3.000
 7CN  O23  S02  O01  120.87  3.000
 7CN  N03  S02  O01  105.86  3.000
 7CN  C05  C04  N03  120.02  3.000
 7CN  N03  C04  C15  119.49  3.000
 7CN  C05  C04  C15  120.49  3.000
 7CN  H8   C05  C06  120.34  3.000
 7CN  H8   C05  C04  119.69  3.000
 7CN  C06  C05  C04  119.97  3.000
 7CN  N07  C06  C05  119.14  3.000
 7CN  C05  C06  C13  119.85  3.000
 7CN  N07  C06  C13  120.99  3.000
 7CN  C11  N07  C08  110.13  3.000
 7CN  C11  N07  C06  125.54  3.000
 7CN  C08  N07  C06  124.16  3.000
 7CN  H9   C08  C09  129.19  3.000
 7CN  H9   C08  N07  119.49  3.000
 7CN  C09  C08  N07  111.28  3.000
 7CN  H10  C09  C08  125.94  3.000
 7CN  H10  C09  C10  125.49  3.000
 7CN  C08  C09  C10  108.56  3.000
 7CN  O12  C11  N07  125.55  3.000
 7CN  O12  C11  C10  128.09  3.000
 7CN  N07  C11  C10  106.36  3.000
 7CN  H11  C14  C15  119.65  3.000
 7CN  H11  C14  C13  119.34  3.000
 7CN  C15  C14  C13  121.01  3.000
 7CN  S02  C16  C22  118.74  3.000
 7CN  C22  C16  C17  121.93  3.000
 7CN  S02  C16  C17  119.20  3.000
 7CN  H12  C18  C19  119.57  3.000
 7CN  H12  C18  C17  119.76  3.000
 7CN  C19  C18  C17  120.67  3.000
 7CN  H13  C19  C18  119.82  3.000
 7CN  H13  C19  C20  120.85  3.000
 7CN  C18  C19  C20  119.33  3.000
 7CN  H7   N03  C04  114.77  3.000
 7CN  H7   N03  S02  111.60  3.000
 7CN  C04  N03  S02  117.46  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
 7CN  CONST_01  C04  C05  C06  C13     0.00   0.0  0
 7CN  CONST_02  C04  C15  C14  C13     0.00   0.0  0
 7CN  CONST_03  C06  C05  C04  C15     0.00   0.0  0
 7CN  CONST_04  C06  C13  C14  C15     0.00   0.0  0
 7CN  CONST_05  C20  C22  C16  C17     0.00   0.0  0
 7CN  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 7CN  CONST_07  C18  C17  C16  C22     0.00   0.0  0
 7CN  CONST_08  C18  C19  C20  C22     0.00   0.0  0
 7CN  CONST_09  C14  C13  C06  C05     0.00   0.0  0
 7CN  CONST_10  C14  C15  C04  C05     0.00   0.0  0
 7CN  CONST_11  C19  C20  C22  C16     0.00   0.0  0
 7CN  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 7CN  CONST_13  N07  C06  C05  C04   180.00   0.0  0
 7CN  CONST_14  C14  C13  C06  N07   180.00   0.0  0
 7CN  CONST_15  C08  N07  C11  C10     0.00   0.0  0
 7CN  CONST_16  C06  N07  C11  C10   180.00   0.0  0
 7CN  CONST_17  S02  C16  C22  C20   180.00   0.0  0
 7CN  CONST_18  C18  C17  C16  S02   180.00   0.0  0
 7CN  CONST_19  C06  C05  C04  N03   180.00   0.0  0
 7CN  CONST_20  C14  C15  C04  N03   180.00   0.0  0
 7CN  CONST_21  BR1  C20  C22  C16   180.00   0.0  0
 7CN  CONST_22  BR1  C20  C19  C18   180.00   0.0  0
 7CN  CONST_23  O12  C11  N07  C06     0.00   0.0  0
 7CN  CONST_24  O12  C11  N07  C08   180.00   0.0  0
 7CN  CONST_25  H8   C05  C06  C13   180.00   0.0  0
 7CN  CONST_26  H4   C15  C14  C13   180.00   0.0  0
 7CN  CONST_27  H3   C13  C14  C15   180.00   0.0  0
 7CN  CONST_28  H6   C22  C16  C17   180.00   0.0  0
 7CN  CONST_29  H13  C19  C18  C17   180.00   0.0  0
 7CN  CONST_30  H12  C18  C19  C20   180.00   0.0  0
 7CN  CONST_31  H5   C17  C16  C22   180.00   0.0  0
 7CN  CONST_32  H11  C14  C15  C04   180.00   0.0  0
 7CN  Var_01    N07  C08  C09  C10     0.43  30.0  1
 7CN  Var_02    C08  N07  C06  C13  -137.23  30.0  2
 7CN  Var_03    C09  C08  N07  C06  -176.35  30.0  1
 7CN  Var_04    C09  C10  C11  N07    -0.70  30.0  1
 7CN  Var_05    C11  C10  C09  C08     0.17  30.0  1
 7CN  Var_06    O01  S02  C16  C17   158.56  30.0  2
 7CN  Var_07    C16  S02  N03  C04    61.41  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
 7CN  plan-1  C13  0.020
 7CN  plan-1  C15  0.020
 7CN  plan-1  C04  0.020
 7CN  plan-1  C05  0.020
 7CN  plan-1  C06  0.020
 7CN  plan-1  N07  0.020
 7CN  plan-1  C14  0.020
 7CN  plan-1  H3   0.020
 7CN  plan-1  H4   0.020
 7CN  plan-1  H8   0.020
 7CN  plan-1  H11  0.020
 7CN  plan-1  N03  0.020
 7CN  plan-2  C17  0.020
 7CN  plan-2  C20  0.020
 7CN  plan-2  C22  0.020
 7CN  plan-2  S02  0.020
 7CN  plan-2  C16  0.020
 7CN  plan-2  C18  0.020
 7CN  plan-2  C19  0.020
 7CN  plan-2  H5   0.020
 7CN  plan-2  H6   0.020
 7CN  plan-2  H12  0.020
 7CN  plan-2  H13  0.020
 7CN  plan-2  BR1  0.020
 7CN  plan-3  S02  0.020
 7CN  plan-3  C04  0.020
 7CN  plan-3  H7   0.020
 7CN  plan-3  N03  0.020
 7CN  plan-4  C10  0.020
 7CN  plan-4  C06  0.020
 7CN  plan-4  N07  0.020
 7CN  plan-4  C08  0.020
 7CN  plan-4  C11  0.020
 7CN  plan-4  O12  0.020

