# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 16:52:22 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(Br)c(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
 7CG  7CG  2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide  ligand  38  24  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7CG
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
 7CG  C10   C   CR16  0  -0.204   1.6310  -0.7348  -0.1332
 7CG  C13   C   CR16  0  -0.349  -1.9892   0.5675  -0.9124
 7CG  C17   C   CH2   0  -0.476  -5.0713  -0.0437   2.0645
 7CG  C21   C   CR16  0  -0.296  -2.9648  -1.3582  -1.9651
 7CG  C22   C   CR16  0  -0.250  -2.1311  -1.1635  -3.0540
 7CG  O01   O   OS    0  -0.630   2.0374   2.7442  -1.5330
 7CG  S02   S   S     0   1.369   1.3490   1.4794  -1.6789
 7CG  C03   C   CR6   0  -0.148   1.3152   0.6180  -0.1090
 7CG  C04   C   CR6   0  -0.113   0.9548   1.2291   1.0907
 7CG  BR1   BR  BR    0   0.016   0.4652   3.0400   1.2075
 7CG  C06   C   CR16  0  -0.210   0.9217   0.4822   2.2585
 7CG  C07   C   CR16  0  -0.208   1.2414  -0.8658   2.2396
 7CG  C08   C   CR6   0  -0.098   1.5925  -1.4663   1.0419
 7CG  BR2   BR  BR    0  -0.002   2.0175  -3.2967   1.0040
 7CG  N11   N   NC1   0  -0.808  -0.2340   1.8268  -2.0220
 7CG  C12   C   CR6   0   0.293  -1.1642   0.7502  -2.0150
 7CG  C14   C   CR6   0   0.386  -2.8963  -0.4900  -0.8717
 7CG  N15   N   NR5   0  -0.585  -3.7126  -0.6393   0.2552
 7CG  C16   C   CH2   0  -0.290  -3.9352   0.4648   1.1846
 7CG  C18   C   CH2   0  -0.586  -4.8612  -1.5499   2.0646
 7CG  C19   C   CR5   0   0.530  -4.1816  -1.8298   0.7456
 7CG  O20   O   O     0  -0.464  -4.0448  -2.9185   0.2265
 7CG  C23   C   CR16  0  -0.277  -1.2251  -0.1145  -3.0968
 7CG  O24   O   OS    0  -0.624   1.8062   0.5173  -2.6609
 7CG  H101  H   HCR6  0   0.314   1.9000  -1.2066  -1.0674
 7CG  H131  H   HCR6  0   0.266  -1.9120   1.2604  -0.0854
 7CG  H171  H   HCH2  0   0.264  -5.0430   0.3974   3.0584
 7CG  H172  H   HCH2  0   0.256  -6.0314   0.2055   1.6119
 7CG  H211  H   HCR6  0   0.278  -3.6706  -2.1721  -1.9849
 7CG  H221  H   HCR6  0   0.267  -2.2037  -1.8384  -3.8963
 7CG  H061  H   HCR6  0   0.306   0.6437   0.9417   3.1971
 7CG  H071  H   HCR6  0   0.305   1.2080  -1.4286   3.1623
 7CG  H161  H   HCH2  0   0.270  -4.1935   1.3755   0.6446
 7CG  H162  H   HCH2  0   0.244  -3.0343   0.6620   1.7747
 7CG  H182  H   HCH2  0   0.281  -4.1828  -1.8645   2.8635
 7CG  H181  H   HCH2  0   0.282  -5.7741  -2.1355   2.1651
 7CG  H231  H   HCR6  0   0.269  -0.5954   0.0400  -3.9613
 7CG  H111  H   HNC1  0   0.423  -0.5510   2.6816  -1.5757

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
 7CG  C10  C03   aromatic  1.389  0.020  1.389
 7CG  C10  C08   aromatic  1.385  0.020  1.385
 7CG  C13  C12   aromatic  1.389  0.020  1.389
 7CG  C13  C14   aromatic  1.394  0.020  1.394
 7CG  C17  C16   single    1.524  0.020  1.524
 7CG  C17  C18   single    1.521  0.020  1.521
 7CG  C21  C22   aromatic  1.385  0.020  1.385
 7CG  C21  C14   aromatic  1.398  0.020  1.398
 7CG  C22  C23   aromatic  1.387  0.020  1.387
 7CG  O01  S02   double    1.447  0.020  1.447
 7CG  S02  C03   single    1.791  0.020  1.791
 7CG  S02  N11   single    1.657  0.020  1.657
 7CG  S02  O24   double    1.449  0.020  1.449
 7CG  C03  C04   aromatic  1.394  0.020  1.394
 7CG  C04  BR1   single    1.880  0.020  1.880
 7CG  C04  C06   aromatic  1.387  0.020  1.387
 7CG  C06  C07   aromatic  1.385  0.020  1.385
 7CG  C07  C08   aromatic  1.385  0.020  1.385
 7CG  C08  BR2   single    1.880  0.020  1.880
 7CG  N11  C12   single    1.423  0.020  1.423
 7CG  C12  C23   aromatic  1.386  0.020  1.386
 7CG  C14  N15   single    1.399  0.020  1.399
 7CG  N15  C16   single    1.460  0.020  1.460
 7CG  N15  C19   single    1.370  0.020  1.370
 7CG  C18  C19   single    1.510  0.020  1.510
 7CG  C19  O20   double    1.214  0.020  1.214
 7CG  C10  H101  single    0.930  0.020  1.080
 7CG  C13  H131  single    0.930  0.020  1.080
 7CG  C17  H171  single    0.970  0.020  1.090
 7CG  C17  H172  single    0.970  0.020  1.090
 7CG  C21  H211  single    0.930  0.020  1.080
 7CG  C22  H221  single    0.930  0.020  1.080
 7CG  C06  H061  single    0.930  0.020  1.080
 7CG  C07  H071  single    0.930  0.020  1.080
 7CG  N11  H111  single    0.890  0.020  1.040
 7CG  C16  H161  single    0.970  0.020  1.090
 7CG  C16  H162  single    0.970  0.020  1.090
 7CG  C18  H182  single    0.970  0.020  1.090
 7CG  C18  H181  single    0.970  0.020  1.090
 7CG  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
 7CG  H101  C10  C08   120.66  3.000
 7CG  H101  C10  C03   119.79  3.000
 7CG  C08   C10  C03   119.55  3.000
 7CG  H131  C13  C14   120.67  3.000
 7CG  H131  C13  C12   118.70  3.000
 7CG  C14   C13  C12   120.63  3.000
 7CG  H172  C17  H171  108.03  3.000
 7CG  H172  C17  C18   110.37  3.000
 7CG  H171  C17  C18   113.45  3.000
 7CG  H172  C17  C16   109.91  3.000
 7CG  H171  C17  C16   111.89  3.000
 7CG  C18   C17  C16   103.15  3.000
 7CG  H211  C21  C14   121.04  3.000
 7CG  H211  C21  C22   119.08  3.000
 7CG  C14   C21  C22   119.87  3.000
 7CG  H221  C22  C23   119.45  3.000
 7CG  H221  C22  C21   118.94  3.000
 7CG  C23   C22  C21   121.59  3.000
 7CG  O24   S02  N11   107.48  3.000
 7CG  O24   S02  C03   106.30  3.000
 7CG  N11   S02  C03   105.33  3.000
 7CG  O24   S02  O01   119.91  3.000
 7CG  N11   S02  O01   106.98  3.000
 7CG  C03   S02  O01   109.93  3.000
 7CG  C04   C03  S02   123.26  3.000
 7CG  C04   C03  C10   120.05  3.000
 7CG  S02   C03  C10   116.66  3.000
 7CG  C06   C04  BR1   117.41  3.000
 7CG  C06   C04  C03   119.66  3.000
 7CG  BR1   C04  C03   122.91  3.000
 7CG  H061  C06  C07   118.99  3.000
 7CG  H061  C06  C04   120.55  3.000
 7CG  C07   C06  C04   120.47  3.000
 7CG  H071  C07  C08   121.34  3.000
 7CG  H071  C07  C06   119.18  3.000
 7CG  C08   C07  C06   119.48  3.000
 7CG  BR2   C08  C07   119.80  3.000
 7CG  BR2   C08  C10   119.41  3.000
 7CG  C07   C08  C10   120.79  3.000
 7CG  H111  N11  C12   115.52  3.000
 7CG  H111  N11  S02   112.58  3.000
 7CG  C12   N11  S02   117.71  3.000
 7CG  C23   C12  N11   119.79  3.000
 7CG  C23   C12  C13   120.76  3.000
 7CG  N11   C12  C13   119.45  3.000
 7CG  N15   C14  C21   122.35  3.000
 7CG  N15   C14  C13   118.95  3.000
 7CG  C21   C14  C13   118.70  3.000
 7CG  C19   N15  C16   112.14  3.000
 7CG  C19   N15  C14   125.48  3.000
 7CG  C16   N15  C14   121.38  3.000
 7CG  H162  C16  H161  108.15  3.000
 7CG  H162  C16  N15   110.72  3.000
 7CG  H161  C16  N15   110.64  3.000
 7CG  H162  C16  C17   111.24  3.000
 7CG  H161  C16  C17   112.84  3.000
 7CG  N15   C16  C17   103.23  3.000
 7CG  H181  C18  H182  107.32  3.000
 7CG  H181  C18  C19   110.99  3.000
 7CG  H182  C18  C19   107.79  3.000
 7CG  H181  C18  C17   114.62  3.000
 7CG  H182  C18  C17   111.74  3.000
 7CG  C19   C18  C17   104.23  3.000
 7CG  O20   C19  C18   126.19  3.000
 7CG  O20   C19  N15   125.99  3.000
 7CG  C18   C19  N15   107.80  3.000
 7CG  H231  C23  C12   120.64  3.000
 7CG  H231  C23  C22   120.90  3.000
 7CG  C12   C23  C22   118.45  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
 7CG  CONST_01  C06   C04  C03  C10     0.00   0.0  0
 7CG  CONST_02  C06   C07  C08  C10     0.00   0.0  0
 7CG  CONST_03  C22   C23  C12  C13     0.00   0.0  0
 7CG  CONST_04  C22   C21  C14  C13     0.00   0.0  0
 7CG  CONST_05  C12   C23  C22  C21     0.00   0.0  0
 7CG  CONST_06  C12   C13  C14  C21     0.00   0.0  0
 7CG  CONST_07  C07   C08  C10  C03     0.00   0.0  0
 7CG  CONST_08  C07   C06  C04  C03     0.00   0.0  0
 7CG  CONST_09  C08   C10  C03  C04     0.00   0.0  0
 7CG  CONST_10  C08   C07  C06  C04     0.00   0.0  0
 7CG  CONST_11  C23   C12  C13  C14     0.00   0.0  0
 7CG  CONST_12  C23   C22  C21  C14     0.00   0.0  0
 7CG  CONST_13  N15   C14  C21  C22   180.00   0.0  0
 7CG  CONST_14  N15   C14  C13  C12   180.00   0.0  0
 7CG  CONST_15  C18   C19  N15  C14   180.00   0.0  0
 7CG  CONST_16  C18   C19  N15  C16     0.00   0.0  0
 7CG  CONST_17  BR1   C04  C03  C10   180.00   0.0  0
 7CG  CONST_18  N11   C12  C23  C22   180.00   0.0  0
 7CG  CONST_19  C08   C10  C03  S02   180.00   0.0  0
 7CG  CONST_20  C06   C04  C03  S02   180.00   0.0  0
 7CG  CONST_21  BR2   C08  C10  C03   180.00   0.0  0
 7CG  CONST_22  C07   C06  C04  BR1   180.00   0.0  0
 7CG  CONST_23  BR2   C08  C07  C06   180.00   0.0  0
 7CG  CONST_24  C14   C13  C12  N11   180.00   0.0  0
 7CG  CONST_25  O20   C19  N15  C14     0.00   0.0  0
 7CG  CONST_26  O20   C19  N15  C16   180.00   0.0  0
 7CG  CONST_27  H071  C07  C08  C10   180.00   0.0  0
 7CG  CONST_28  H231  C23  C12  C13   180.00   0.0  0
 7CG  CONST_29  H211  C21  C14  C13   180.00   0.0  0
 7CG  CONST_30  H131  C13  C14  C21   180.00   0.0  0
 7CG  CONST_31  H061  C06  C04  C03   180.00   0.0  0
 7CG  CONST_32  H101  C10  C03  C04   180.00   0.0  0
 7CG  CONST_33  H221  C22  C23  C12   180.00   0.0  0
 7CG  Var_01    C16   N15  C14  C13    18.62  30.0  2
 7CG  Var_02    C14   N15  C16  C17   169.07  30.0  1
 7CG  Var_03    N15   C19  C18  C17    15.76  30.0  1
 7CG  Var_04    C18   C17  C16  N15    29.89  30.0  1
 7CG  Var_05    C19   C18  C17  C16   -27.96  30.0  1
 7CG  Var_06    O01   S02  C03  C10  -134.75  30.0  2
 7CG  Var_07    C12   N11  S02  C03   -53.85  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
 7CG  plan-1  C10   0.020
 7CG  plan-1  S02   0.020
 7CG  plan-1  C03   0.020
 7CG  plan-1  C04   0.020
 7CG  plan-1  BR1   0.020
 7CG  plan-1  C06   0.020
 7CG  plan-1  C07   0.020
 7CG  plan-1  C08   0.020
 7CG  plan-1  BR2   0.020
 7CG  plan-1  H101  0.020
 7CG  plan-1  H061  0.020
 7CG  plan-1  H071  0.020
 7CG  plan-2  C13   0.020
 7CG  plan-2  C21   0.020
 7CG  plan-2  C22   0.020
 7CG  plan-2  N11   0.020
 7CG  plan-2  C12   0.020
 7CG  plan-2  C14   0.020
 7CG  plan-2  N15   0.020
 7CG  plan-2  C23   0.020
 7CG  plan-2  H131  0.020
 7CG  plan-2  H211  0.020
 7CG  plan-2  H221  0.020
 7CG  plan-2  H231  0.020
 7CG  plan-3  S02   0.020
 7CG  plan-3  N11   0.020
 7CG  plan-3  C12   0.020
 7CG  plan-3  H111  0.020
 7CG  plan-4  C14   0.020
 7CG  plan-4  N15   0.020
 7CG  plan-4  C16   0.020
 7CG  plan-4  C18   0.020
 7CG  plan-4  C19   0.020
 7CG  plan-4  O20   0.020

