# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 12:56:06 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)[S](=O)(=O)Nc2cc(cnc2Cl)c3ccc4nccc(N5CCOCC5)c4c3
#
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
 2NQ  2NQ  N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide  ligand  54  34  .  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_2NQ
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
 2NQ  N1   N   N     0  -0.376   0.7272  -1.1446   1.5601
 2NQ  N2   N   N     0  -0.444  -4.7228   3.3054  -1.7647
 2NQ  C1   C   CR16  0  -0.173   0.7768  -0.0231  -0.9540
 2NQ  C2   C   CR6   0   0.265   1.8585  -0.7631  -0.5039
 2NQ  C3   C   CR6   0  -0.216   4.7941   0.4550   0.1294
 2NQ  C4   C   CR16  0  -0.208   4.1636   1.2527   1.0767
 2NQ  C5   C   CR16  0  -0.397   4.6632   1.2988   2.3670
 2NQ  C6   C   CR16  0  -0.399   6.4293  -0.2395   1.7334
 2NQ  C7   C   CR16  0  -0.301  -1.3196   2.1000  -1.3834
 2NQ  C8   C   CR66  0   0.177  -3.7078   2.4809  -1.4126
 2NQ  C9   C   CR16  0  -0.386  -2.7738   0.5548  -0.2523
 2NQ  C10  C   CR6   0   0.428  -5.2423   0.9018  -0.3548
 2NQ  C11  C   CH2   0  -0.354  -5.1801  -1.5248  -0.4407
 2NQ  C12  C   CH2   0  -0.183  -5.1267  -2.6931   0.5231
 2NQ  C13  C   CH2   0  -0.337  -6.7258  -0.4362   1.0267
 2NQ  O1   O   O2    0  -0.482  -6.3294  -2.8194   1.2475
 2NQ  C14  C   CH2   0  -0.184  -6.6239  -1.6349   1.9530
 2NQ  N3   N   NT    0  -0.518  -5.4742  -0.2971   0.3008
 2NQ  C15  C   CR66  0   0.059  -3.9011   1.2842  -0.6797
 2NQ  C16  C   CR16  0  -0.422  -6.2427   1.7895  -0.6828
 2NQ  C17  C   CR16  0  -0.082  -5.9251   2.9667  -1.3810
 2NQ  C18  C   CR16  0  -0.283  -2.3915   2.8518  -1.7707
 2NQ  C19  C   CR6   0   0.095  -1.4986   0.9412  -0.5917
 2NQ  C20  C   CR6   0   0.004  -0.3318   0.1691  -0.1360
 2NQ  C21  C   CR16  0  -0.100  -0.2924  -0.4177   1.1265
 2NQ  C22  C   CR6   0   0.120   1.7645  -1.3042   0.7800
 2NQ  CL1  CL  CL    0  -0.072   3.0656  -2.2618   1.3989
 2NQ  N4   N   NC1   0  -0.806   2.9745  -0.9510  -1.3381
 2NQ  S1   S   S     0   1.357   4.0781   0.2980  -1.4747
 2NQ  O2   O   OS    0  -0.632   3.3093   1.4963  -1.7477
 2NQ  O3   O   OS    0  -0.637   5.0819  -0.1757  -2.4057
 2NQ  C23  C   CR6   0   0.555   5.7842   0.5485   2.6700
 2NQ  F1   F   F     0  -0.300   6.2661   0.5888   3.9143
 2NQ  C24  C   CR16  0  -0.208   5.9222  -0.2907   0.4475
 2NQ  H1   H   HCR6  0   0.292   0.7966   0.3704  -1.9612
 2NQ  H2   H   HCR6  0   0.300   3.2920   1.8411   0.8252
 2NQ  H3   H   HCR6  0   0.299   4.1875   1.9109   3.1211
 2NQ  H4   H   HCR6  0   0.299   7.3107  -0.8053   2.0036
 2NQ  H5   H   HCR6  0   0.262  -0.3198   2.4204  -1.6482
 2NQ  H6   H   HCR6  0   0.265  -2.9208  -0.3188   0.3689
 2NQ  H8   H   HCH2  0   0.245  -5.9564  -1.7001  -1.1990
 2NQ  H9   H   HCH2  0   0.245  -4.9777  -3.6218  -0.0288
 2NQ  H10  H   HCH2  0   0.206  -4.2756  -2.5620   1.2068
 2NQ  H11  H   HCH2  0   0.227  -7.5825  -0.5602   0.3488
 2NQ  H12  H   HCH2  0   0.264  -6.9015   0.4569   1.6283
 2NQ  H13  H   HCH2  0   0.208  -5.8547  -1.4363   2.7121
 2NQ  H14  H   HCH2  0   0.245  -7.5750  -1.7861   2.4653
 2NQ  H15  H   HCR6  0   0.281  -7.2798   1.5870  -0.4550
 2NQ  H16  H   HCR6  0   0.264  -6.7311   3.6407  -1.6535
 2NQ  H17  H   HCR6  0   0.265  -2.2519   3.7605  -2.3419
 2NQ  H18  H   HCR6  0   0.282  -1.1113  -0.2854   1.8240
 2NQ  H19  H   HNC1  0   0.420   3.4241  -1.8597  -1.2783
 2NQ  H20  H   HCR6  0   0.298   6.4101  -0.9116  -0.2911
 2NQ  H7   H   HCH2  0   0.271  -4.2302  -1.4470  -0.9673

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
 2NQ  N1   C21  aromatic  1.325  0.020  1.325
 2NQ  C1   C20  aromatic  1.391  0.020  1.391
 2NQ  C1   H1   single    0.930  0.020  1.080
 2NQ  C2   C1   aromatic  1.386  0.020  1.386
 2NQ  C2   C22  aromatic  1.396  0.020  1.396
 2NQ  C3   C24  aromatic  1.389  0.020  1.389
 2NQ  C3   C4   aromatic  1.390  0.020  1.390
 2NQ  C4   C5   aromatic  1.384  0.020  1.384
 2NQ  C4   H2   single    0.930  0.020  1.080
 2NQ  C5   C23  aromatic  1.383  0.020  1.383
 2NQ  C5   H3   single    0.930  0.020  1.080
 2NQ  C6   C23  aromatic  1.384  0.020  1.384
 2NQ  C6   H4   single    0.930  0.020  1.080
 2NQ  C7   C18  aromatic  1.365  0.020  1.365
 2NQ  C7   H5   single    0.930  0.020  1.080
 2NQ  C8   C18  aromatic  1.414  0.020  1.414
 2NQ  C8   N2   aromatic  1.354  0.020  1.354
 2NQ  C9   C19  aromatic  1.375  0.020  1.375
 2NQ  C9   C15  aromatic  1.409  0.020  1.409
 2NQ  C9   H6   single    0.930  0.020  1.080
 2NQ  C10  C15  aromatic  1.432  0.020  1.432
 2NQ  C10  C16  aromatic  1.377  0.020  1.377
 2NQ  C11  N3   single    1.464  0.020  1.464
 2NQ  C11  H7   single    0.970  0.020  1.090
 2NQ  C11  H8   single    0.970  0.020  1.090
 2NQ  C12  C11  single    1.515  0.020  1.515
 2NQ  C12  H9   single    0.970  0.020  1.090
 2NQ  C12  H10  single    0.970  0.020  1.090
 2NQ  C13  N3   single    1.453  0.020  1.453
 2NQ  C13  H11  single    0.970  0.020  1.090
 2NQ  C13  H12  single    0.970  0.020  1.090
 2NQ  O1   C14  single    1.410  0.020  1.410
 2NQ  O1   C12  single    1.410  0.020  1.410
 2NQ  C14  C13  single    1.518  0.020  1.518
 2NQ  C14  H13  single    0.970  0.020  1.090
 2NQ  C14  H14  single    0.970  0.020  1.090
 2NQ  N3   C10  single    1.386  0.020  1.386
 2NQ  C15  C8   aromatic  1.417  0.020  1.417
 2NQ  C16  C17  aromatic  1.405  0.020  1.405
 2NQ  C16  H15  single    0.930  0.020  1.080
 2NQ  C17  N2   aromatic  1.307  0.020  1.307
 2NQ  C17  H16  single    0.930  0.020  1.080
 2NQ  C18  H17  single    0.930  0.020  1.080
 2NQ  C19  C7   aromatic  1.415  0.020  1.415
 2NQ  C20  C19  single    1.471  0.020  1.471
 2NQ  C20  C21  aromatic  1.393  0.020  1.393
 2NQ  C21  H18  single    0.930  0.020  1.080
 2NQ  C22  N1   aromatic  1.308  0.020  1.308
 2NQ  CL1  C22  single    1.730  0.020  1.730
 2NQ  N4   C2   single    1.406  0.020  1.406
 2NQ  N4   H19  single    0.890  0.020  1.040
 2NQ  S1   N4   single    1.672  0.020  1.672
 2NQ  S1   C3   single    1.764  0.020  1.764
 2NQ  O2   S1   double    1.450  0.020  1.450
 2NQ  O3   S1   double    1.449  0.020  1.449
 2NQ  C23  F1   single    1.335  0.020  1.335
 2NQ  C24  C6   aromatic  1.383  0.020  1.383
 2NQ  C24  H20  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
 2NQ  C22  N1   C21  118.82  3.000
 2NQ  C17  N2   C8   117.10  3.000
 2NQ  H1   C1   C20  120.79  3.000
 2NQ  H1   C1   C2   118.85  3.000
 2NQ  C20  C1   C2   120.32  3.000
 2NQ  N4   C2   C22  123.17  3.000
 2NQ  N4   C2   C1   119.89  3.000
 2NQ  C22  C2   C1   116.94  3.000
 2NQ  C24  C3   S1   119.35  3.000
 2NQ  S1   C3   C4   119.13  3.000
 2NQ  C24  C3   C4   121.37  3.000
 2NQ  H2   C4   C5   119.31  3.000
 2NQ  H2   C4   C3   121.30  3.000
 2NQ  C5   C4   C3   119.38  3.000
 2NQ  H3   C5   C23  120.73  3.000
 2NQ  H3   C5   C4   120.66  3.000
 2NQ  C23  C5   C4   118.61  3.000
 2NQ  H4   C6   C24  120.77  3.000
 2NQ  C24  C6   C23  118.65  3.000
 2NQ  H4   C6   C23  120.58  3.000
 2NQ  H5   C7   C19  119.74  3.000
 2NQ  C19  C7   C18  120.70  3.000
 2NQ  H5   C7   C18  119.51  3.000
 2NQ  C18  C8   C15  118.67  3.000
 2NQ  C15  C8   N2   123.14  3.000
 2NQ  C18  C8   N2   118.18  3.000
 2NQ  H6   C9   C19  119.64  3.000
 2NQ  H6   C9   C15  118.91  3.000
 2NQ  C19  C9   C15  121.44  3.000
 2NQ  C16  C10  C15  117.01  3.000
 2NQ  C16  C10  N3   123.28  3.000
 2NQ  C15  C10  N3   119.67  3.000
 2NQ  H8   C11  H7   107.09  3.000
 2NQ  H8   C11  N3   109.95  3.000
 2NQ  H7   C11  N3   111.12  3.000
 2NQ  H8   C11  C12  109.92  3.000
 2NQ  H7   C11  C12  109.38  3.000
 2NQ  N3   C11  C12  109.35  3.000
 2NQ  H10  C12  H9   108.09  3.000
 2NQ  H10  C12  O1   110.58  3.000
 2NQ  H9   C12  O1   107.48  3.000
 2NQ  O1   C12  C11  111.46  3.000
 2NQ  H10  C12  C11  109.32  3.000
 2NQ  H9   C12  C11  109.84  3.000
 2NQ  H12  C13  H11  107.86  3.000
 2NQ  H12  C13  N3   109.61  3.000
 2NQ  H11  C13  N3   111.95  3.000
 2NQ  H12  C13  C14  108.70  3.000
 2NQ  H11  C13  C14  109.85  3.000
 2NQ  N3   C13  C14  108.81  3.000
 2NQ  C14  O1   C12  111.11  3.000
 2NQ  H14  C14  H13  108.12  3.000
 2NQ  H14  C14  O1   107.50  3.000
 2NQ  H13  C14  O1   110.57  3.000
 2NQ  H14  C14  C13  109.72  3.000
 2NQ  H13  C14  C13  109.01  3.000
 2NQ  O1   C14  C13  111.84  3.000
 2NQ  C13  N3   C11  110.22  3.000
 2NQ  C13  N3   C10  117.59  3.000
 2NQ  C11  N3   C10  116.88  3.000
 2NQ  C10  C15  C9   122.84  3.000
 2NQ  C10  C15  C8   118.08  3.000
 2NQ  C9   C15  C8   119.02  3.000
 2NQ  H15  C16  C17  118.59  3.000
 2NQ  H15  C16  C10  121.73  3.000
 2NQ  C17  C16  C10  119.62  3.000
 2NQ  H16  C17  C16  118.50  3.000
 2NQ  H16  C17  N2   116.65  3.000
 2NQ  C16  C17  N2   124.82  3.000
 2NQ  H17  C18  C8   118.30  3.000
 2NQ  H17  C18  C7   120.72  3.000
 2NQ  C8   C18  C7   120.97  3.000
 2NQ  C20  C19  C9   120.77  3.000
 2NQ  C20  C19  C7   120.18  3.000
 2NQ  C9   C19  C7   119.05  3.000
 2NQ  C21  C20  C19  121.62  3.000
 2NQ  C21  C20  C1   116.89  3.000
 2NQ  C19  C20  C1   121.49  3.000
 2NQ  H18  C21  C20  120.69  3.000
 2NQ  H18  C21  N1   115.97  3.000
 2NQ  C20  C21  N1   123.33  3.000
 2NQ  CL1  C22  C2   119.53  3.000
 2NQ  CL1  C22  N1   116.79  3.000
 2NQ  C2   C22  N1   123.68  3.000
 2NQ  H19  N4   S1   112.40  3.000
 2NQ  S1   N4   C2   118.20  3.000
 2NQ  H19  N4   C2   115.85  3.000
 2NQ  O3   S1   O2   121.11  3.000
 2NQ  O3   S1   N4   105.40  3.000
 2NQ  O2   S1   N4   106.43  3.000
 2NQ  O3   S1   C3   109.41  3.000
 2NQ  O2   S1   C3   108.24  3.000
 2NQ  N4   S1   C3   105.08  3.000
 2NQ  F1   C23  C6   118.67  3.000
 2NQ  F1   C23  C5   118.73  3.000
 2NQ  C6   C23  C5   122.60  3.000
 2NQ  H20  C24  C6   119.40  3.000
 2NQ  H20  C24  C3   121.22  3.000
 2NQ  C6   C24  C3   119.39  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
 2NQ  CONST_01  C1   C20  C21  N1      0.00   0.0  0
 2NQ  CONST_02  C19  C20  C21  N1    180.00   0.0  0
 2NQ  CONST_03  C1   C2   C22  N1      0.00   0.0  0
 2NQ  CONST_04  C7   C18  C8   N2    180.00   0.0  0
 2NQ  CONST_05  C9   C15  C8   N2    180.00   0.0  0
 2NQ  CONST_06  C10  C15  C8   N2      0.00   0.0  0
 2NQ  CONST_07  C10  C16  C17  N2      0.00   0.0  0
 2NQ  CONST_10  C19  C20  C1   C2    180.00   0.0  0
 2NQ  CONST_11  C21  C20  C1   C2      0.00   0.0  0
 2NQ  CONST_12  C21  N1   C22  C2      0.00   0.0  0
 2NQ  CONST_13  C23  C6   C24  C3      0.00   0.0  0
 2NQ  CONST_14  C23  C5   C4   C3      0.00   0.0  0
 2NQ  CONST_15  C6   C24  C3   C4      0.00   0.0  0
 2NQ  CONST_16  C6   C23  C5   C4      0.00   0.0  0
 2NQ  CONST_17  C24  C3   C4   C5      0.00   0.0  0
 2NQ  CONST_18  C24  C6   C23  C5      0.00   0.0  0
 2NQ  CONST_19  C15  C8   C18  C7      0.00   0.0  0
 2NQ  CONST_20  C15  C9   C19  C7      0.00   0.0  0
 2NQ  CONST_22  C19  C7   C18  C8      0.00   0.0  0
 2NQ  CONST_23  C16  C17  N2   C8      0.00   0.0  0
 2NQ  CONST_24  C19  C9   C15  C8      0.00   0.0  0
 2NQ  CONST_25  C16  C10  C15  C8      0.00   0.0  0
 2NQ  CONST_26  C18  C7   C19  C9      0.00   0.0  0
 2NQ  CONST_28  C16  C10  C15  C9    180.00   0.0  0
 2NQ  CONST_29  C18  C8   C15  C9      0.00   0.0  0
 2NQ  CONST_30  C19  C9   C15  C10   180.00   0.0  0
 2NQ  CONST_31  C18  C8   C15  C10   180.00   0.0  0
 2NQ  CONST_32  C20  C19  C9   C15   180.00   0.0  0
 2NQ  CONST_33  C17  C16  C10  C15     0.00   0.0  0
 2NQ  CONST_34  C17  N2   C8   C15     0.00   0.0  0
 2NQ  CONST_35  C18  C8   N2   C17   180.00   0.0  0
 2NQ  CONST_36  C20  C19  C7   C18   180.00   0.0  0
 2NQ  CONST_37  C22  C2   C1   C20     0.00   0.0  0
 2NQ  CONST_38  C22  N1   C21  C20     0.00   0.0  0
 2NQ  CONST_39  N3   C10  C15  C8    180.00   0.0  0
 2NQ  CONST_40  N3   C10  C15  C9      0.00   0.0  0
 2NQ  CONST_41  C17  C16  C10  N3    180.00   0.0  0
 2NQ  CONST_42  N4   C2   C22  N1    180.00   0.0  0
 2NQ  CONST_43  CL1  C22  C2   C1    180.00   0.0  0
 2NQ  CONST_44  F1   C23  C5   C4    180.00   0.0  0
 2NQ  CONST_45  S1   C3   C4   C5    180.00   0.0  0
 2NQ  CONST_46  S1   C3   C24  C6    180.00   0.0  0
 2NQ  CONST_47  N4   C2   C1   C20   180.00   0.0  0
 2NQ  CONST_48  CL1  C22  N1   C21   180.00   0.0  0
 2NQ  CONST_49  C24  C6   C23  F1    180.00   0.0  0
 2NQ  CONST_50  H17  C18  C8   N2      0.00   0.0  0
 2NQ  CONST_51  H15  C16  C17  N2    180.00   0.0  0
 2NQ  CONST_52  H18  C21  C20  C1    180.00   0.0  0
 2NQ  CONST_53  H4   C6   C24  C3    180.00   0.0  0
 2NQ  CONST_54  H3   C5   C4   C3    180.00   0.0  0
 2NQ  CONST_55  H20  C24  C3   C4    180.00   0.0  0
 2NQ  CONST_56  H6   C9   C19  C7    180.00   0.0  0
 2NQ  CONST_57  H5   C7   C18  C8    180.00   0.0  0
 2NQ  CONST_58  H16  C17  N2   C8    180.00   0.0  0
 2NQ  CONST_59  H1   C1   C20  C19     0.00   0.0  0
 2NQ  CONST_60  H2   C4   C5   C23   180.00   0.0  0
 2NQ  Var_01    C12  C11  N3   C10   164.76  30.0  1
 2NQ  Var_02    C14  C13  N3   C10  -165.15  30.0  1
 2NQ  Var_03    C15  C10  N3   C11   -66.99  30.0  2
 2NQ  Var_04    C13  C14  O1   C12    57.84  30.0  1
 2NQ  Var_05    N3   C13  C14  O1    -57.71  30.0  1
 2NQ  Var_06    N3   C11  C12  O1     57.04  30.0  1
 2NQ  Var_07    H9   C12  O1   C14  -177.75  30.0  1
 2NQ  Var_08    C3   S1   N4   C2     65.56  30.0  2
 2NQ  Var_09    N4   S1   C3   C4    -86.40  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
 2NQ  plan-1  N1   0.020
 2NQ  plan-1  C1   0.020
 2NQ  plan-1  C2   0.020
 2NQ  plan-1  C19  0.020
 2NQ  plan-1  C20  0.020
 2NQ  plan-1  C21  0.020
 2NQ  plan-1  C22  0.020
 2NQ  plan-1  CL1  0.020
 2NQ  plan-1  N4   0.020
 2NQ  plan-1  H1   0.020
 2NQ  plan-1  H18  0.020
 2NQ  plan-2  C3   0.020
 2NQ  plan-2  C4   0.020
 2NQ  plan-2  C5   0.020
 2NQ  plan-2  C6   0.020
 2NQ  plan-2  S1   0.020
 2NQ  plan-2  C23  0.020
 2NQ  plan-2  F1   0.020
 2NQ  plan-2  C24  0.020
 2NQ  plan-2  H2   0.020
 2NQ  plan-2  H3   0.020
 2NQ  plan-2  H4   0.020
 2NQ  plan-2  H20  0.020
 2NQ  plan-3  N2   0.020
 2NQ  plan-3  C7   0.020
 2NQ  plan-3  C8   0.020
 2NQ  plan-3  C9   0.020
 2NQ  plan-3  C10  0.020
 2NQ  plan-3  N3   0.020
 2NQ  plan-3  C15  0.020
 2NQ  plan-3  C16  0.020
 2NQ  plan-3  C17  0.020
 2NQ  plan-3  C18  0.020
 2NQ  plan-3  C19  0.020
 2NQ  plan-3  C20  0.020
 2NQ  plan-3  H5   0.020
 2NQ  plan-3  H6   0.020
 2NQ  plan-3  H15  0.020
 2NQ  plan-3  H16  0.020
 2NQ  plan-3  H17  0.020
 2NQ  plan-4  C2   0.020
 2NQ  plan-4  N4   0.020
 2NQ  plan-4  S1   0.020
 2NQ  plan-4  H19  0.020

