# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 17:36:44 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: N-tert-butyl-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)N[S](=O)(=O)c1ccc(cc1)c2cnc3cccc(Nc4ccccn4)c3c2
#
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
 255  255  N-tert-butyl-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide  ligand  55  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_255
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
 255  O25   O  OS    0  -0.668   5.6900  -0.7946   1.7459
 255  S31   S  S     0   1.385   4.9600   0.2333   1.0142
 255  O26   O  OS    0  -0.648   4.8661   1.5659   1.5968
 255  N24   N  NC1   0  -0.748   5.6059   0.2291  -0.4915
 255  C30   C  CT    0   0.073   5.4856   1.3224  -1.4809
 255  C01   C  CH3   0  -0.666   4.0306   1.7517  -1.6364
 255  C02   C  CH3   0  -0.633   6.3699   2.5123  -1.1067
 255  C03   C  CH3   0  -0.642   5.9700   0.7181  -2.7976
 255  C20   C  CR6   0  -0.199   3.3064  -0.3531   0.7637
 255  C13   C  CR16  0  -0.203   3.1199  -1.5700   0.1207
 255  C11   C  CR16  0  -0.300   1.8394  -2.0673  -0.0296
 255  C17   C  CR6   0   0.099   0.7359  -1.3645   0.4633
 255  C10   C  CR16  0  -0.303   0.9509  -0.1491   1.1120
 255  C12   C  CR16  0  -0.223   2.2304   0.3604   1.2654
 255  C18   C  CR6   0   0.015  -0.6259  -1.8963   0.2961
 255  C15   C  CR16  0  -0.117  -0.8761  -3.2867   0.4011
 255  N22   N  N     0  -0.426  -2.0570  -3.8261   0.3089
 255  C28   C  CR66  0   0.201  -3.1284  -3.0299   0.0771
 255  C14   C  CR16  0  -0.314  -4.4041  -3.6255   0.0211
 255  C06   C  CR16  0  -0.256  -5.5016  -2.8391  -0.2005
 255  C09   C  CR16  0  -0.306  -5.3855  -1.4535  -0.4034
 255  C27   C  CR6   0   0.341  -4.1543  -0.8368  -0.3648
 255  C29   C  CR66  0   0.009  -2.9947  -1.6264  -0.0866
 255  C16   C  CR16  0  -0.240  -1.7033  -1.0810   0.0535
 255  N23   N  NH1   0  -0.795  -3.9722   0.5161  -0.6175
 255  C19   C  CR6   0   0.528  -4.8279   1.5626  -0.3657
 255  N21   N  N     0  -0.458  -5.9105   1.3515   0.3666
 255  C07   C  CR16  0  -0.058  -6.7118   2.3831   0.6211
 255  C04   C  CR16  0  -0.359  -6.4820   3.6684   0.1721
 255  C05   C  CR16  0  -0.144  -5.3390   3.8847  -0.5964
 255  C08   C  CR16  0  -0.411  -4.4994   2.8302  -0.8756
 255  HN24  H  HNC1  0   0.412   6.5181  -0.2150  -0.4777
 255  H011  H  HCH3  0   0.239   3.6261   2.2092  -0.7340
 255  H012  H  HCH3  0   0.247   3.9630   2.4959  -2.4302
 255  H013  H  HCH3  0   0.242   3.3957   0.9093  -1.9139
 255  H021  H  HCH3  0   0.229   7.4078   2.1972  -0.9837
 255  H022  H  HCH3  0   0.227   6.3419   3.2662  -1.8944
 255  H023  H  HCH3  0   0.241   6.0452   2.9824  -0.1801
 255  H031  H  HCH3  0   0.241   5.3497  -0.1286  -3.0933
 255  H032  H  HCH3  0   0.238   5.9290   1.4663  -3.5892
 255  H033  H  HCH3  0   0.234   7.0036   0.3739  -2.7221
 255  H13   H  HCR6  0   0.284   3.9598  -2.1175  -0.2863
 255  H11   H  HCR6  0   0.271   1.6990  -3.0016  -0.5576
 255  H10   H  HCR6  0   0.270   0.1159   0.4019   1.5250
 255  H12   H  HCR6  0   0.284   2.3751   1.3032   1.7743
 255  H15   H  HCR6  0   0.266  -0.0512  -3.9640   0.6003
 255  H14   H  HCR6  0   0.260  -4.4900  -4.6953   0.1566
 255  H06   H  HCR6  0   0.265  -6.4862  -3.2862  -0.2444
 255  H09   H  HCR6  0   0.273  -6.2750  -0.8779  -0.6066
 255  H16   H  HCR6  0   0.261  -1.5491  -0.0125  -0.0273
 255  HN23  H  HNH1  0   0.413  -3.1272   0.7693  -1.1030
 255  H07   H  HCR6  0   0.259  -7.5870   2.1628   1.2226
 255  H04   H  HCR6  0   0.264  -7.1672   4.4693   0.4105
 255  H05   H  HCR6  0   0.273  -5.1088   4.8716  -0.9763
 255  H08   H  HCR6  0   0.274  -3.6070   2.9698  -1.4726

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
 255  C06  C14   aromatic  1.368  0.020  1.368
 255  C06  C09   aromatic  1.405  0.020  1.405
 255  C14  C28   aromatic  1.409  0.020  1.409
 255  C09  C27   aromatic  1.378  0.020  1.378
 255  C28  N22   aromatic  1.355  0.020  1.355
 255  C28  C29   aromatic  1.419  0.020  1.419
 255  N22  C15   aromatic  1.302  0.020  1.302
 255  C27  C29   aromatic  1.430  0.020  1.430
 255  C27  N23   single    1.388  0.020  1.388
 255  C29  C16   aromatic  1.409  0.020  1.409
 255  N23  C19   single    1.375  0.020  1.375
 255  C15  C18   aromatic  1.417  0.020  1.417
 255  C16  C18   aromatic  1.373  0.020  1.373
 255  C08  C19   aromatic  1.405  0.020  1.405
 255  C08  C05   aromatic  1.377  0.020  1.377
 255  C18  C17   single    1.471  0.020  1.471
 255  C19  N21   aromatic  1.324  0.020  1.324
 255  C05  C04   aromatic  1.394  0.020  1.394
 255  N21  C07   aromatic  1.331  0.020  1.331
 255  C17  C11   aromatic  1.398  0.020  1.398
 255  C17  C10   aromatic  1.394  0.020  1.394
 255  C11  C13   aromatic  1.382  0.020  1.382
 255  C04  C07   aromatic  1.381  0.020  1.381
 255  C10  C12   aromatic  1.386  0.020  1.386
 255  C13  C20   aromatic  1.389  0.020  1.389
 255  C12  C20   aromatic  1.385  0.020  1.385
 255  C20  S31   single    1.772  0.020  1.772
 255  O26  S31   double    1.457  0.020  1.457
 255  S31  O25   double    1.458  0.020  1.458
 255  S31  N24   single    1.638  0.020  1.638
 255  N24  C30   single    1.479  0.020  1.479
 255  C03  C30   single    1.528  0.020  1.528
 255  C30  C02   single    1.529  0.020  1.529
 255  C30  C01   single    1.525  0.020  1.525
 255  N24  HN24  single    0.890  0.020  1.040
 255  C01  H011  single    0.970  0.020  1.090
 255  C01  H012  single    0.970  0.020  1.090
 255  C01  H013  single    0.970  0.020  1.090
 255  C02  H021  single    0.970  0.020  1.090
 255  C02  H022  single    0.970  0.020  1.090
 255  C02  H023  single    0.970  0.020  1.090
 255  C03  H031  single    0.970  0.020  1.090
 255  C03  H032  single    0.970  0.020  1.090
 255  C03  H033  single    0.970  0.020  1.090
 255  C13  H13   single    0.930  0.020  1.080
 255  C11  H11   single    0.930  0.020  1.080
 255  C10  H10   single    0.930  0.020  1.080
 255  C12  H12   single    0.930  0.020  1.080
 255  C15  H15   single    0.930  0.020  1.080
 255  C14  H14   single    0.930  0.020  1.080
 255  C06  H06   single    0.930  0.020  1.080
 255  C09  H09   single    0.930  0.020  1.080
 255  C16  H16   single    0.930  0.020  1.080
 255  N23  HN23  single    0.860  0.020  1.020
 255  C07  H07   single    0.930  0.020  1.080
 255  C04  H04   single    0.930  0.020  1.080
 255  C05  H05   single    0.930  0.020  1.080
 255  C08  H08   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
 255  C20   S31  N24   103.71  3.000
 255  N24   S31  O26   113.27  3.000
 255  C20   S31  O26   107.39  3.000
 255  N24   S31  O25   105.19  3.000
 255  O26   S31  O25   118.45  3.000
 255  C20   S31  O25   107.75  3.000
 255  HN24  N24  C30   113.93  3.000
 255  HN24  N24  S31   110.06  3.000
 255  C30   N24  S31   125.50  3.000
 255  C03   C30  C02   109.60  3.000
 255  C02   C30  C01   110.96  3.000
 255  C03   C30  C01   109.03  3.000
 255  C01   C30  N24   110.72  3.000
 255  C02   C30  N24   111.37  3.000
 255  C03   C30  N24   104.97  3.000
 255  H013  C01  H012  107.81  3.000
 255  H013  C01  H011  108.60  3.000
 255  H012  C01  H011  107.06  3.000
 255  H013  C01  C30   111.34  3.000
 255  H012  C01  C30   109.00  3.000
 255  H011  C01  C30   112.83  3.000
 255  H023  C02  H022  107.97  3.000
 255  H023  C02  H021  108.20  3.000
 255  H022  C02  H021  107.77  3.000
 255  H023  C02  C30   111.83  3.000
 255  H022  C02  C30   110.26  3.000
 255  H021  C02  C30   110.66  3.000
 255  H033  C03  H032  107.59  3.000
 255  H033  C03  H031  108.21  3.000
 255  H032  C03  H031  108.34  3.000
 255  H033  C03  C30   111.42  3.000
 255  H032  C03  C30   110.03  3.000
 255  H031  C03  C30   111.13  3.000
 255  C12   C20  C13   120.98  3.000
 255  C12   C20  S31   120.21  3.000
 255  C13   C20  S31   118.73  3.000
 255  H13   C13  C11   119.76  3.000
 255  H13   C13  C20   120.88  3.000
 255  C11   C13  C20   119.35  3.000
 255  H11   C11  C17   120.23  3.000
 255  H11   C11  C13   118.94  3.000
 255  C17   C11  C13   120.81  3.000
 255  C18   C17  C10   120.71  3.000
 255  C10   C17  C11   118.71  3.000
 255  C18   C17  C11   120.58  3.000
 255  H10   C10  C12   118.88  3.000
 255  H10   C10  C17   120.15  3.000
 255  C12   C10  C17   120.96  3.000
 255  H12   C12  C10   119.76  3.000
 255  H12   C12  C20   121.05  3.000
 255  C10   C12  C20   119.19  3.000
 255  C16   C18  C15   117.22  3.000
 255  C16   C18  C17   122.13  3.000
 255  C15   C18  C17   120.65  3.000
 255  H15   C15  N22   116.34  3.000
 255  H15   C15  C18   119.45  3.000
 255  N22   C15  C18   124.18  3.000
 255  C28   N22  C15   119.08  3.000
 255  C29   C28  C14   119.92  3.000
 255  C29   C28  N22   121.76  3.000
 255  C14   C28  N22   118.32  3.000
 255  H14   C14  C06   121.67  3.000
 255  H14   C14  C28   119.01  3.000
 255  C06   C14  C28   119.32  3.000
 255  H06   C06  C09   118.46  3.000
 255  H06   C06  C14   119.93  3.000
 255  C09   C06  C14   121.59  3.000
 255  H09   C09  C27   120.22  3.000
 255  H09   C09  C06   119.03  3.000
 255  C27   C09  C06   120.74  3.000
 255  N23   C27  C29   117.85  3.000
 255  N23   C27  C09   123.25  3.000
 255  C29   C27  C09   118.88  3.000
 255  C16   C29  C27   123.29  3.000
 255  C16   C29  C28   117.24  3.000
 255  C27   C29  C28   119.47  3.000
 255  H16   C16  C29   120.35  3.000
 255  H16   C16  C18   119.18  3.000
 255  C29   C16  C18   120.47  3.000
 255  HN23  N23  C19   114.78  3.000
 255  HN23  N23  C27   116.29  3.000
 255  C19   N23  C27   128.81  3.000
 255  C08   C19  N21   122.39  3.000
 255  N21   C19  N23   119.26  3.000
 255  C08   C19  N23   118.33  3.000
 255  C07   N21  C19   118.33  3.000
 255  H07   C07  C04   120.24  3.000
 255  H07   C07  N21   115.76  3.000
 255  C04   C07  N21   124.00  3.000
 255  H04   C04  C05   121.77  3.000
 255  H04   C04  C07   120.84  3.000
 255  C05   C04  C07   117.39  3.000
 255  H05   C05  C08   119.84  3.000
 255  H05   C05  C04   120.62  3.000
 255  C08   C05  C04   119.54  3.000
 255  H08   C08  C05   121.05  3.000
 255  H08   C08  C19   120.60  3.000
 255  C05   C08  C19   118.35  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
 255  CONST_01  C17   C11  C13  C20     0.00   0.0  0
 255  CONST_02  C17   C10  C12  C20     0.00   0.0  0
 255  CONST_03  C18   C17  C11  C13   180.00   0.0  0
 255  CONST_04  C10   C17  C11  C13     0.00   0.0  0
 255  CONST_05  C10   C12  C20  C13     0.00   0.0  0
 255  CONST_08  C12   C10  C17  C11     0.00   0.0  0
 255  CONST_09  C12   C20  C13  C11     0.00   0.0  0
 255  CONST_10  N22   C15  C18  C17   180.00   0.0  0
 255  CONST_11  C29   C16  C18  C17   180.00   0.0  0
 255  CONST_14  C18   C17  C10  C12   180.00   0.0  0
 255  CONST_15  C28   N22  C15  C18     0.00   0.0  0
 255  CONST_16  C28   C29  C16  C18     0.00   0.0  0
 255  CONST_17  C27   C29  C16  C18   180.00   0.0  0
 255  CONST_18  C14   C28  N22  C15   180.00   0.0  0
 255  CONST_19  C29   C28  N22  C15     0.00   0.0  0
 255  CONST_20  C29   C16  C18  C15     0.00   0.0  0
 255  CONST_21  C06   C14  C28  N22   180.00   0.0  0
 255  CONST_22  C27   C29  C28  N22   180.00   0.0  0
 255  CONST_23  C16   C29  C28  N22     0.00   0.0  0
 255  CONST_24  C16   C18  C15  N22     0.00   0.0  0
 255  CONST_25  C09   C06  C14  C28     0.00   0.0  0
 255  CONST_26  C09   C27  C29  C28     0.00   0.0  0
 255  CONST_27  C27   C09  C06  C14     0.00   0.0  0
 255  CONST_28  C27   C29  C28  C14     0.00   0.0  0
 255  CONST_29  C16   C29  C28  C14   180.00   0.0  0
 255  CONST_30  C29   C28  C14  C06     0.00   0.0  0
 255  CONST_31  C29   C27  C09  C06     0.00   0.0  0
 255  CONST_32  C16   C29  C27  C09   180.00   0.0  0
 255  CONST_33  C04   C05  C08  C19     0.00   0.0  0
 255  CONST_34  C04   C07  N21  C19     0.00   0.0  0
 255  CONST_35  C05   C08  C19  N21     0.00   0.0  0
 255  CONST_36  C05   C04  C07  N21     0.00   0.0  0
 255  CONST_37  C08   C19  N21  C07     0.00   0.0  0
 255  CONST_38  C08   C05  C04  C07     0.00   0.0  0
 255  CONST_39  C11   C13  C20  S31   180.00   0.0  0
 255  CONST_40  C10   C12  C20  S31   180.00   0.0  0
 255  CONST_41  N23   C27  C29  C28   180.00   0.0  0
 255  CONST_42  N23   C27  C09  C06   180.00   0.0  0
 255  CONST_43  N23   C27  C29  C16     0.00   0.0  0
 255  CONST_44  C05   C08  C19  N23   180.00   0.0  0
 255  CONST_45  C07   N21  C19  N23   180.00   0.0  0
 255  CONST_46  H11   C11  C13  C20   180.00   0.0  0
 255  CONST_47  H10   C10  C12  C20   180.00   0.0  0
 255  CONST_48  H12   C12  C20  C13   180.00   0.0  0
 255  CONST_49  H15   C15  C18  C17     0.00   0.0  0
 255  CONST_50  H16   C16  C18  C17     0.00   0.0  0
 255  CONST_51  H13   C13  C11  C17   180.00   0.0  0
 255  CONST_52  H14   C14  C28  N22     0.00   0.0  0
 255  CONST_53  H06   C06  C14  C28   180.00   0.0  0
 255  CONST_54  H09   C09  C06  C14   180.00   0.0  0
 255  CONST_55  H05   C05  C08  C19   180.00   0.0  0
 255  CONST_56  H07   C07  N21  C19   180.00   0.0  0
 255  CONST_57  H08   C08  C19  N21   180.00   0.0  0
 255  CONST_58  H04   C04  C07  N21   180.00   0.0  0
 255  Var_01    C19   N23  C27  C09    31.77  30.0  2
 255  Var_02    C08   C19  N23  C27  -171.48  30.0  2
 255  Var_03    C13   C20  S31  O25   -56.19  30.0  3
 255  Var_04    C20   S31  N24  C30    85.39  30.0  1
 255  Var_05    C03   C30  N24  S31  -167.60  30.0  3
 255  Var_06    H031  C03  C30  N24    60.82  30.0  3
 255  Var_07    H021  C02  C30  N24    55.42  30.0  3
 255  Var_08    H011  C01  C30  N24    66.00  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
 255  plan-1  S31  0.020
 255  plan-1  C20  0.020
 255  plan-1  C13  0.020
 255  plan-1  C11  0.020
 255  plan-1  C17  0.020
 255  plan-1  C10  0.020
 255  plan-1  C12  0.020
 255  plan-1  C18  0.020
 255  plan-1  H13  0.020
 255  plan-1  H11  0.020
 255  plan-1  H10  0.020
 255  plan-1  H12  0.020
 255  plan-2  N23  0.020
 255  plan-2  C19  0.020
 255  plan-2  N21  0.020
 255  plan-2  C07  0.020
 255  plan-2  C04  0.020
 255  plan-2  C05  0.020
 255  plan-2  C08  0.020
 255  plan-2  H07  0.020
 255  plan-2  H04  0.020
 255  plan-2  H05  0.020
 255  plan-2  H08  0.020
 255  plan-3  C17  0.020
 255  plan-3  C18  0.020
 255  plan-3  C15  0.020
 255  plan-3  N22  0.020
 255  plan-3  C28  0.020
 255  plan-3  C14  0.020
 255  plan-3  C06  0.020
 255  plan-3  C09  0.020
 255  plan-3  C27  0.020
 255  plan-3  C29  0.020
 255  plan-3  C16  0.020
 255  plan-3  N23  0.020
 255  plan-3  H15  0.020
 255  plan-3  H14  0.020
 255  plan-3  H06  0.020
 255  plan-3  H09  0.020
 255  plan-3  H16  0.020

