# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:35:31 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(c(F)cc1Br)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2
#
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
 7KK  7KK  4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide  ligand  43  32  .  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_7KK
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
 7KK  C13  C   CR6   0  -0.116  -1.0559   2.6810  -0.6918
 7KK  C15  C   CR6   0   0.265   1.1589   2.9297   0.1676
 7KK  C17  C   CR6   0  -0.127  -0.5865   2.1062   1.5828
 7KK  C22  C   CR6   0  -0.405   2.8774   0.5667  -0.4082
 7KK  C26  C   CR16  0  -0.357   2.7487  -1.0615   1.3685
 7KK  C28  C   CR6   0   0.618   1.5890  -1.4170  -0.7036
 7KK  C01  C   CR16  0  -0.261  -5.7585  -3.5113  -0.7902
 7KK  C02  C   CR16  0  -0.251  -6.7322  -2.5353  -0.4833
 7KK  C03  C   CR16  0  -0.312  -6.3592  -1.2699  -0.1235
 7KK  C04  C   CR66  0   0.090  -4.9893  -0.9252  -0.0547
 7KK  C05  C   CR66  0   0.196  -4.0120  -1.9039  -0.3655
 7KK  C06  C   CR16  0  -0.284  -4.4272  -3.2045  -0.7334
 7KK  C07  C   CR16  0  -0.268  -4.5464   0.3619   0.3065
 7KK  C08  C   CR6   0   0.311  -3.2040   0.6050   0.3451
 7KK  C09  C   CR16  0  -0.132  -2.3016  -0.4327   0.0181
 7KK  N10  N   N     0  -0.403  -2.6895  -1.6292  -0.3212
 7KK  C12  C   CR6   0   0.432  -1.4960   2.1997   0.5357
 7KK  C14  C   CR16  0  -0.233   0.2604   3.0623  -0.8827
 7KK  C16  C   CR16  0  -0.251   0.7378   2.4623   1.4072
 7KK  CL1  CL  CL    0  -0.063  -1.1243   1.4910   3.0935
 7KK  CL2  CL  CL    0  -0.063  -2.1848   2.8088  -1.9802
 7KK  N20  N   NC1   0  -0.804   2.5258   3.2236  -0.0420
 7KK  S21  S   S     0   1.381   3.3900   2.1635  -0.9971
 7KK  O23  O   OS    0  -0.621   4.7865   2.3965  -0.7057
 7KK  O24  O   OS    0  -0.616   2.8953   2.2764  -2.3529
 7KK  C25  C   CR6   0   0.617   3.2128   0.1354   0.8655
 7KK  C27  C   CR6   0  -0.297   1.9243  -1.8442   0.5738
 7KK  C29  C   CR16  0  -0.372   2.0541  -0.2187  -1.2014
 7KK  F30  F   F     0  -0.284   3.9668   0.9104   1.6416
 7KK  BR1  BR  BR    0   0.053   1.2516  -3.4618   1.2130
 7KK  F32  F   F     0  -0.281   0.7941  -2.1672  -1.4598
 7KK  H1   H   HCR6  0   0.331   3.0223  -1.3652   2.3701
 7KK  H3   H   HCR6  0   0.266  -7.7812  -2.7951  -0.5357
 7KK  H4   H   HCR6  0   0.264  -7.1052  -0.5203   0.1100
 7KK  H5   H   HCR6  0   0.264  -3.6696  -3.9416  -0.9673
 7KK  H6   H   HCR6  0   0.288  -5.2601   1.1404   0.5483
 7KK  H7   H   HCR6  0   0.255  -1.2301  -0.2598   0.0401
 7KK  H8   H   HCR6  0   0.311   0.5778   3.4557  -1.8371
 7KK  H9   H   HCR6  0   0.310   1.4373   2.3632   2.2267
 7KK  H10  H   HNC1  0   0.433   3.0399   3.4922   0.7914
 7KK  H11  H   HCR6  0   0.333   1.7689   0.0920  -2.1976
 7KK  O11  O   O2    0  -0.482  -2.7917   1.8535   0.7225
 7KK  H2   H   HCR6  0   0.265  -6.0738  -4.5065  -1.0742

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
 7KK  C01  C06  aromatic  1.367  0.020  1.367
 7KK  C01  C02  aromatic  1.412  0.020  1.412
 7KK  C06  C05  aromatic  1.414  0.020  1.414
 7KK  C02  C03  aromatic  1.367  0.020  1.367
 7KK  C05  N10  aromatic  1.351  0.020  1.351
 7KK  C05  C04  aromatic  1.418  0.020  1.418
 7KK  C03  C04  aromatic  1.414  0.020  1.414
 7KK  N10  C09  aromatic  1.303  0.020  1.303
 7KK  C04  C07  aromatic  1.408  0.020  1.408
 7KK  CL2  C13  single    1.718  0.020  1.718
 7KK  C09  C08  aromatic  1.414  0.020  1.414
 7KK  F32  C28  single    1.329  0.020  1.329
 7KK  C07  C08  aromatic  1.365  0.020  1.365
 7KK  C08  O11  single    1.368  0.020  1.368
 7KK  O11  C12  single    1.354  0.020  1.354
 7KK  C13  C12  aromatic  1.390  0.020  1.390
 7KK  C13  C14  aromatic  1.384  0.020  1.384
 7KK  C28  C29  aromatic  1.378  0.020  1.378
 7KK  C28  C27  aromatic  1.388  0.020  1.388
 7KK  BR1  C27  single    1.865  0.020  1.865
 7KK  C29  C22  aromatic  1.387  0.020  1.387
 7KK  C12  C17  aromatic  1.390  0.020  1.390
 7KK  C14  C15  aromatic  1.389  0.020  1.389
 7KK  C27  C26  aromatic  1.387  0.020  1.387
 7KK  O24  S21  double    1.448  0.020  1.448
 7KK  C22  S21  single    1.777  0.020  1.777
 7KK  C22  C25  aromatic  1.386  0.020  1.386
 7KK  C17  C16  aromatic  1.383  0.020  1.383
 7KK  C17  CL1  single    1.718  0.020  1.718
 7KK  C15  C16  aromatic  1.390  0.020  1.390
 7KK  C15  N20  single    1.414  0.020  1.414
 7KK  C26  C25  aromatic  1.379  0.020  1.379
 7KK  S21  N20  single    1.668  0.020  1.668
 7KK  S21  O23  double    1.446  0.020  1.446
 7KK  C25  F30  single    1.331  0.020  1.331
 7KK  C26  H1   single    0.930  0.020  1.080
 7KK  C01  H2   single    0.930  0.020  1.080
 7KK  C02  H3   single    0.930  0.020  1.080
 7KK  C03  H4   single    0.930  0.020  1.080
 7KK  C06  H5   single    0.930  0.020  1.080
 7KK  C07  H6   single    0.930  0.020  1.080
 7KK  C09  H7   single    0.930  0.020  1.080
 7KK  C14  H8   single    0.930  0.020  1.080
 7KK  C16  H9   single    0.930  0.020  1.080
 7KK  N20  H10  single    0.890  0.020  1.040
 7KK  C29  H11  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
 7KK  CL2  C13  C14  120.08  3.000
 7KK  C14  C13  C12  121.23  3.000
 7KK  CL2  C13  C12  118.69  3.000
 7KK  N20  C15  C16  119.67  3.000
 7KK  N20  C15  C14  119.58  3.000
 7KK  C16  C15  C14  120.70  3.000
 7KK  CL1  C17  C16  120.26  3.000
 7KK  CL1  C17  C12  118.80  3.000
 7KK  C16  C17  C12  120.91  3.000
 7KK  C29  C22  C25  119.54  3.000
 7KK  C25  C22  S21  120.95  3.000
 7KK  C29  C22  S21  119.37  3.000
 7KK  H1   C26  C27  121.49  3.000
 7KK  H1   C26  C25  119.76  3.000
 7KK  C27  C26  C25  118.75  3.000
 7KK  F32  C28  C29  119.15  3.000
 7KK  C29  C28  C27  121.22  3.000
 7KK  F32  C28  C27  119.62  3.000
 7KK  H2   C01  C06  120.06  3.000
 7KK  H2   C01  C02  119.46  3.000
 7KK  C06  C01  C02  120.48  3.000
 7KK  H3   C02  C03  119.97  3.000
 7KK  H3   C02  C01  119.47  3.000
 7KK  C03  C02  C01  120.57  3.000
 7KK  H4   C03  C04  119.22  3.000
 7KK  H4   C03  C02  120.61  3.000
 7KK  C04  C03  C02  120.17  3.000
 7KK  C07  C04  C05  118.06  3.000
 7KK  C07  C04  C03  122.67  3.000
 7KK  C05  C04  C03  119.27  3.000
 7KK  N10  C05  C06  118.87  3.000
 7KK  N10  C05  C04  121.81  3.000
 7KK  C06  C05  C04  119.32  3.000
 7KK  H5   C06  C05  118.49  3.000
 7KK  H5   C06  C01  121.31  3.000
 7KK  C05  C06  C01  120.20  3.000
 7KK  H6   C07  C08  120.90  3.000
 7KK  H6   C07  C04  120.45  3.000
 7KK  C08  C07  C04  118.65  3.000
 7KK  O11  C08  C09  122.78  3.000
 7KK  O11  C08  C07  117.83  3.000
 7KK  C09  C08  C07  119.38  3.000
 7KK  H7   C09  N10  116.46  3.000
 7KK  H7   C09  C08  120.56  3.000
 7KK  N10  C09  C08  122.98  3.000
 7KK  C09  N10  C05  119.12  3.000
 7KK  O11  C12  C17  120.33  3.000
 7KK  C17  C12  C13  118.77  3.000
 7KK  O11  C12  C13  120.89  3.000
 7KK  H8   C14  C15  120.87  3.000
 7KK  H8   C14  C13  120.12  3.000
 7KK  C15  C14  C13  119.01  3.000
 7KK  H9   C16  C17  119.96  3.000
 7KK  H9   C16  C15  120.69  3.000
 7KK  C17  C16  C15  119.34  3.000
 7KK  H10  N20  S21  112.07  3.000
 7KK  H10  N20  C15  115.01  3.000
 7KK  S21  N20  C15  116.98  3.000
 7KK  O24  S21  O23  120.43  3.000
 7KK  O23  S21  N20  106.41  3.000
 7KK  O24  S21  N20  108.04  3.000
 7KK  O23  S21  C22  110.89  3.000
 7KK  N20  S21  C22  103.40  3.000
 7KK  O24  S21  C22  106.37  3.000
 7KK  F30  C25  C26  118.91  3.000
 7KK  F30  C25  C22  119.46  3.000
 7KK  C26  C25  C22  121.60  3.000
 7KK  BR1  C27  C28  119.69  3.000
 7KK  BR1  C27  C26  120.50  3.000
 7KK  C28  C27  C26  119.81  3.000
 7KK  H11  C29  C28  119.56  3.000
 7KK  H11  C29  C22  121.36  3.000
 7KK  C28  C29  C22  119.08  3.000
 7KK  C12  O11  C08  118.93  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
 7KK  CONST_01  C16  C17  C12  C13    0.00   0.0  0
 7KK  CONST_02  C16  C15  C14  C13    0.00   0.0  0
 7KK  CONST_03  C12  C13  C14  C15    0.00   0.0  0
 7KK  CONST_04  C12  C17  C16  C15    0.00   0.0  0
 7KK  CONST_05  C14  C13  C12  C17    0.00   0.0  0
 7KK  CONST_06  C14  C15  C16  C17    0.00   0.0  0
 7KK  CONST_07  C27  C28  C29  C22    0.00   0.0  0
 7KK  CONST_08  C27  C26  C25  C22    0.00   0.0  0
 7KK  CONST_09  C29  C28  C27  C26    0.00   0.0  0
 7KK  CONST_10  C29  C22  C25  C26    0.00   0.0  0
 7KK  CONST_11  C25  C22  C29  C28    0.00   0.0  0
 7KK  CONST_12  C25  C26  C27  C28    0.00   0.0  0
 7KK  CONST_13  N10  C05  C06  C01  180.00   0.0  0
 7KK  CONST_14  C04  C05  C06  C01    0.00   0.0  0
 7KK  CONST_15  C04  C03  C02  C01    0.00   0.0  0
 7KK  CONST_16  C05  C06  C01  C02    0.00   0.0  0
 7KK  CONST_17  C05  C04  C03  C02    0.00   0.0  0
 7KK  CONST_18  C07  C04  C03  C02  180.00   0.0  0
 7KK  CONST_19  C06  C01  C02  C03    0.00   0.0  0
 7KK  CONST_20  C06  C05  C04  C03    0.00   0.0  0
 7KK  CONST_21  N10  C05  C04  C03  180.00   0.0  0
 7KK  CONST_22  C08  C07  C04  C03  180.00   0.0  0
 7KK  CONST_23  C09  N10  C05  C04    0.00   0.0  0
 7KK  CONST_24  C09  C08  C07  C04    0.00   0.0  0
 7KK  CONST_25  C08  C09  N10  C05    0.00   0.0  0
 7KK  CONST_26  C08  C07  C04  C05    0.00   0.0  0
 7KK  CONST_27  C09  N10  C05  C06  180.00   0.0  0
 7KK  CONST_28  C07  C04  C05  C06  180.00   0.0  0
 7KK  CONST_29  N10  C05  C04  C07    0.00   0.0  0
 7KK  CONST_30  N10  C09  C08  C07    0.00   0.0  0
 7KK  CONST_31  CL1  C17  C12  C13  180.00   0.0  0
 7KK  CONST_32  N20  C15  C14  C13  180.00   0.0  0
 7KK  CONST_33  CL2  C13  C14  C15  180.00   0.0  0
 7KK  CONST_34  CL1  C17  C16  C15  180.00   0.0  0
 7KK  CONST_35  CL2  C13  C12  C17  180.00   0.0  0
 7KK  CONST_36  N20  C15  C16  C17  180.00   0.0  0
 7KK  CONST_37  F32  C28  C29  C22  180.00   0.0  0
 7KK  CONST_38  F32  C28  C27  C26  180.00   0.0  0
 7KK  CONST_39  S21  C22  C25  C26  180.00   0.0  0
 7KK  CONST_40  S21  C22  C29  C28  180.00   0.0  0
 7KK  CONST_41  O11  C08  C07  C04  180.00   0.0  0
 7KK  CONST_42  O11  C08  C09  N10  180.00   0.0  0
 7KK  CONST_43  C14  C13  C12  O11  180.00   0.0  0
 7KK  CONST_44  C16  C17  C12  O11  180.00   0.0  0
 7KK  CONST_45  BR1  C27  C26  C25  180.00   0.0  0
 7KK  CONST_46  F30  C25  C26  C27  180.00   0.0  0
 7KK  CONST_47  BR1  C27  C28  C29  180.00   0.0  0
 7KK  CONST_48  F30  C25  C22  C29  180.00   0.0  0
 7KK  CONST_49  H1   C26  C25  C22  180.00   0.0  0
 7KK  CONST_50  H4   C03  C02  C01  180.00   0.0  0
 7KK  CONST_51  H5   C06  C01  C02  180.00   0.0  0
 7KK  CONST_52  H2   C01  C02  C03  180.00   0.0  0
 7KK  CONST_53  H6   C07  C04  C03    0.00   0.0  0
 7KK  CONST_54  H3   C02  C03  C04  180.00   0.0  0
 7KK  CONST_55  H7   C09  N10  C05  180.00   0.0  0
 7KK  CONST_56  H8   C14  C13  C12  180.00   0.0  0
 7KK  CONST_57  H9   C16  C17  C12  180.00   0.0  0
 7KK  CONST_58  H11  C29  C22  C25  180.00   0.0  0
 7KK  Var_01    C22  S21  N20  C15  -44.36  30.0  1
 7KK  Var_02    C29  C22  S21  N20  108.29  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
 7KK  plan-1  C13  0.020
 7KK  plan-1  C15  0.020
 7KK  plan-1  C17  0.020
 7KK  plan-1  C12  0.020
 7KK  plan-1  C14  0.020
 7KK  plan-1  C16  0.020
 7KK  plan-1  CL1  0.020
 7KK  plan-1  CL2  0.020
 7KK  plan-1  N20  0.020
 7KK  plan-1  H8   0.020
 7KK  plan-1  H9   0.020
 7KK  plan-1  O11  0.020
 7KK  plan-2  C22  0.020
 7KK  plan-2  C26  0.020
 7KK  plan-2  C28  0.020
 7KK  plan-2  S21  0.020
 7KK  plan-2  C25  0.020
 7KK  plan-2  C27  0.020
 7KK  plan-2  C29  0.020
 7KK  plan-2  F30  0.020
 7KK  plan-2  BR1  0.020
 7KK  plan-2  F32  0.020
 7KK  plan-2  H1   0.020
 7KK  plan-2  H11  0.020
 7KK  plan-3  C01  0.020
 7KK  plan-3  C02  0.020
 7KK  plan-3  C03  0.020
 7KK  plan-3  C04  0.020
 7KK  plan-3  C05  0.020
 7KK  plan-3  C06  0.020
 7KK  plan-3  C07  0.020
 7KK  plan-3  C08  0.020
 7KK  plan-3  C09  0.020
 7KK  plan-3  N10  0.020
 7KK  plan-3  H3   0.020
 7KK  plan-3  H4   0.020
 7KK  plan-3  H5   0.020
 7KK  plan-3  H6   0.020
 7KK  plan-3  H7   0.020
 7KK  plan-3  O11  0.020
 7KK  plan-3  H2   0.020
 7KK  plan-4  C15  0.020
 7KK  plan-4  N20  0.020
 7KK  plan-4  S21  0.020
 7KK  plan-4  H10  0.020

