# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 08:18:29 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCN1C(=O)C(=C(O)c2ccccc12)C3=N[S](=O)(=O)c4ccccc4N3
#
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
 888  888  3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one  ligand  50  29  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_888
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
 888  C1    C  CR66  0   0.491   3.1466   1.0327  -0.6734
 888  C2    C  CR16  0  -0.332   3.5002   2.3761  -0.8030
 888  C3    C  CR16  0  -0.232   4.8237   2.7507  -0.6833
 888  C4    C  CR16  0  -0.259   5.8156   1.8070  -0.4205
 888  C5    C  CR16  0  -0.252   5.4754   0.4744  -0.2929
 888  C6    C  CR66  0  -0.296   4.1452   0.0933  -0.4307
 888  S11   S  S     0   1.380   3.7003  -1.5993  -0.4056
 888  N12   N  N     0  -0.806   2.1106  -1.5467  -0.0574
 888  C13   C  CR6   0   0.718   1.3384  -0.5278  -0.3684
 888  N14   N  NR16  0  -0.778   1.8166   0.6649  -0.7401
 888  C15   C  CR6   0  -0.429  -0.1054  -0.7173  -0.2710
 888  C16   C  CR6   0   0.510  -0.6187  -1.9551   0.0972
 888  C17   C  CR66  0  -0.068  -2.0383  -2.1447   0.1907
 888  C18   C  CR66  0   0.391  -2.8904  -1.0730  -0.1208
 888  N19   N  NR6   0  -0.622  -2.3595   0.1378  -0.5183
 888  C20   C  CR6   0   0.609  -1.0094   0.3791  -0.5654
 888  C21   C  CR16  0  -0.278  -2.5730  -3.3798   0.5881
 888  C22   C  CR16  0  -0.257  -3.9319  -3.5586   0.6788
 888  C23   C  CR16  0  -0.240  -4.7781  -2.4922   0.3729
 888  C24   C  CR16  0  -0.311  -4.2755  -1.2701  -0.0177
 888  O29   O  OH1   0  -0.577   0.1169  -2.9924   0.3818
 888  O30   O  O     0  -0.525  -0.6080   1.5077  -0.8693
 888  C31   C  CH2   0  -0.351  -3.2532   1.2486  -0.8551
 888  C32   C  CH2   0  -0.425  -3.7097   2.0215   0.3754
 888  C35   C  CH1   0  -0.239  -4.6597   3.1730   0.0410
 888  C38   C  CH3   0  -0.664  -5.9903   2.6769  -0.5186
 888  O46   O  OS    0  -0.655   4.3814  -2.2801   0.6826
 888  O47   O  OS    0  -0.652   3.8737  -2.1479  -1.7427
 888  C7    C  CH3   0  -0.650  -4.8935   4.0334   1.2782
 888  H2    H  HCR6  0   0.289   2.7336   3.1187  -0.9839
 888  H3    H  HCR6  0   0.280   5.0867   3.7949  -0.7852
 888  H4    H  HCR6  0   0.277   6.8474   2.1130  -0.3188
 888  H5    H  HCR6  0   0.289   6.2372  -0.2679  -0.0938
 888  H23   H  HCR6  0   0.277  -5.8505  -2.6157   0.4446
 888  H311  H  HCH2  0   0.287  -2.7231   1.9122  -1.5325
 888  H312  H  HCH2  0   0.268  -4.0879   0.8456  -1.4249
 888  H321  H  HCH2  0   0.228  -4.1961   1.3501   1.0916
 888  H322  H  HCH2  0   0.244  -2.8234   2.4181   0.8784
 888  H35   H  HCH1  0   0.221  -4.1775   3.7983  -0.7199
 888  H381  H  HCH3  0   0.234  -6.6545   3.5137  -0.7417
 888  H382  H  HCH3  0   0.228  -5.8735   2.1095  -1.4429
 888  H383  H  HCH3  0   0.216  -6.5012   2.0359   0.2045
 888  H71   H  HCH3  0   0.227  -3.9572   4.4305   1.6734
 888  H72   H  HCH3  0   0.227  -5.5448   4.8789   1.0518
 888  H73   H  HCH3  0   0.215  -5.3705   3.4525   2.0712
 888  H21   H  HCR6  0   0.276  -1.9075  -4.1972   0.8260
 888  H22   H  HCR6  0   0.270  -4.3392  -4.5111   0.9868
 888  H24   H  HCR6  0   0.282  -4.9747  -0.4772  -0.2337
 888  H211  H  HNR6  0   0.456   1.0908   1.3716  -0.9119
 888  H212  H  HOH1  0   0.509   1.0820  -2.7264   0.2921

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
 888  C1   C2    aromatic  1.395  0.020  1.395
 888  C1   C6    aromatic  1.392  0.020  1.392
 888  C1   N14   single    1.382  0.020  1.382
 888  C2   C3    aromatic  1.381  0.020  1.381
 888  C2   H2    single    0.930  0.020  1.080
 888  C3   C4    aromatic  1.394  0.020  1.394
 888  C3   H3    single    0.930  0.020  1.080
 888  C4   C5    aromatic  1.381  0.020  1.381
 888  C4   H4    single    0.930  0.020  1.080
 888  C5   C6    aromatic  1.391  0.020  1.391
 888  C5   H5    single    0.930  0.020  1.080
 888  C6   S11   single    1.750  0.020  1.750
 888  S11  N12   single    1.628  0.020  1.628
 888  S11  O46   double    1.453  0.020  1.453
 888  S11  O47   double    1.456  0.020  1.456
 888  N12  C13   double    1.316  0.020  1.316
 888  C13  N14   single    1.338  0.020  1.338
 888  C13  C15   single    1.459  0.020  1.459
 888  N14  H211  single    0.860  0.020  1.020
 888  C15  C16   double    1.390  0.020  1.390
 888  C15  C20   single    1.451  0.020  1.451
 888  C16  C17   single    1.435  0.020  1.435
 888  C16  O29   single    1.303  0.020  1.303
 888  C17  C18   aromatic  1.404  0.020  1.404
 888  C17  C21   aromatic  1.403  0.020  1.403
 888  C18  N19   single    1.381  0.020  1.381
 888  C18  C24   aromatic  1.403  0.020  1.403
 888  N19  C20   single    1.372  0.020  1.372
 888  N19  C31   single    1.465  0.020  1.465
 888  C20  O30   double    1.236  0.020  1.236
 888  C21  C22   aromatic  1.374  0.020  1.374
 888  C21  H21   single    0.930  0.020  1.080
 888  C22  C23   aromatic  1.395  0.020  1.395
 888  C22  H22   single    0.930  0.020  1.080
 888  C23  C24   aromatic  1.378  0.020  1.378
 888  C23  H23   single    0.930  0.020  1.080
 888  C24  H24   single    0.930  0.020  1.080
 888  C31  C32   single    1.523  0.020  1.523
 888  C31  H311  single    0.970  0.020  1.090
 888  C31  H312  single    0.970  0.020  1.090
 888  C32  C35   single    1.530  0.020  1.530
 888  C32  H321  single    0.970  0.020  1.090
 888  C32  H322  single    0.970  0.020  1.090
 888  C35  C38   single    1.526  0.020  1.526
 888  C35  C7    single    1.525  0.020  1.525
 888  C35  H35   single    0.970  0.020  1.090
 888  C38  H381  single    0.970  0.020  1.090
 888  C38  H382  single    0.970  0.020  1.090
 888  C38  H383  single    0.970  0.020  1.090
 888  C7   H71   single    0.970  0.020  1.090
 888  C7   H72   single    0.970  0.020  1.090
 888  C7   H73   single    0.970  0.020  1.090
 888  O29  H212  single    0.850  0.020  0.980

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
 888  N14   C1   C6    121.28  3.000
 888  N14   C1   C2    119.73  3.000
 888  C6    C1   C2    118.95  3.000
 888  H2    C2   C3    120.48  3.000
 888  H2    C2   C1    119.77  3.000
 888  C3    C2   C1    119.74  3.000
 888  H3    C3   C4    119.88  3.000
 888  H3    C3   C2    119.13  3.000
 888  C4    C3   C2    120.98  3.000
 888  H4    C4   C5    119.96  3.000
 888  H4    C4   C3    120.35  3.000
 888  C5    C4   C3    119.69  3.000
 888  H5    C5   C6    120.24  3.000
 888  H5    C5   C4    120.36  3.000
 888  C6    C5   C4    119.40  3.000
 888  S11   C6   C5    120.45  3.000
 888  S11   C6   C1    118.21  3.000
 888  C5    C6   C1    121.23  3.000
 888  O47   S11  O46   117.10  3.000
 888  O47   S11  N12   108.96  3.000
 888  O46   S11  N12   108.22  3.000
 888  O47   S11  C6    108.72  3.000
 888  O46   S11  C6    110.17  3.000
 888  N12   S11  C6    102.71  3.000
 888  C13   N12  S11   123.19  3.000
 888  C15   C13  N14   119.21  3.000
 888  C15   C13  N12   117.66  3.000
 888  N14   C13  N12   123.12  3.000
 888  H211  N14  C13   114.03  3.000
 888  H211  N14  C1    120.33  3.000
 888  C13   N14  C1    124.62  3.000
 888  C20   C15  C16   119.78  3.000
 888  C20   C15  C13   120.30  3.000
 888  C16   C15  C13   119.92  3.000
 888  O29   C16  C17   116.04  3.000
 888  O29   C16  C15   123.94  3.000
 888  C17   C16  C15   120.02  3.000
 888  C21   C17  C18   120.22  3.000
 888  C21   C17  C16   120.77  3.000
 888  C18   C17  C16   119.01  3.000
 888  C24   C18  N19   121.60  3.000
 888  C24   C18  C17   118.40  3.000
 888  N19   C18  C17   119.99  3.000
 888  C31   N19  C20   117.32  3.000
 888  C31   N19  C18   119.78  3.000
 888  C20   N19  C18   122.85  3.000
 888  O30   C20  N19   119.24  3.000
 888  O30   C20  C15   122.52  3.000
 888  N19   C20  C15   118.23  3.000
 888  H21   C21  C22   119.75  3.000
 888  H21   C21  C17   119.57  3.000
 888  C22   C21  C17   120.68  3.000
 888  H22   C22  C23   120.49  3.000
 888  H22   C22  C21   120.43  3.000
 888  C23   C22  C21   119.08  3.000
 888  H23   C23  C24   118.79  3.000
 888  H23   C23  C22   119.96  3.000
 888  C24   C23  C22   121.25  3.000
 888  H24   C24  C23   118.17  3.000
 888  H24   C24  C18   121.46  3.000
 888  C23   C24  C18   120.37  3.000
 888  H212  O29  C16   108.17  3.000
 888  H312  C31  H311  105.91  3.000
 888  H312  C31  C32   112.41  3.000
 888  H311  C31  C32   109.88  3.000
 888  H312  C31  N19   107.91  3.000
 888  H311  C31  N19   107.99  3.000
 888  C32   C31  N19   112.45  3.000
 888  H322  C32  H321  106.35  3.000
 888  H322  C32  C35   109.32  3.000
 888  H321  C32  C35   109.17  3.000
 888  H322  C32  C31   108.22  3.000
 888  H321  C32  C31   110.50  3.000
 888  C35   C32  C31   113.04  3.000
 888  H35   C35  C7    107.97  3.000
 888  H35   C35  C38   108.31  3.000
 888  C7    C35  C38   110.31  3.000
 888  H35   C35  C32   107.93  3.000
 888  C7    C35  C32   110.03  3.000
 888  C38   C35  C32   112.14  3.000
 888  H383  C38  H382  107.79  3.000
 888  H383  C38  H381  107.48  3.000
 888  H382  C38  H381  106.90  3.000
 888  H383  C38  C35   110.82  3.000
 888  H382  C38  C35   112.73  3.000
 888  H381  C38  C35   110.88  3.000
 888  H73   C7   H72   107.58  3.000
 888  H73   C7   H71   107.77  3.000
 888  H72   C7   H71   107.78  3.000
 888  H73   C7   C35   110.84  3.000
 888  H72   C7   C35   111.13  3.000
 888  H71   C7   C35   111.57  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
 888  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 888  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 888  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 888  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 888  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 888  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 888  CONST_07  C23   C24  C18  C17     0.00   0.0  0
 888  CONST_08  C23   C22  C21  C17     0.00   0.0  0
 888  CONST_09  C22   C21  C17  C18     0.00   0.0  0
 888  CONST_10  C22   C23  C24  C18     0.00   0.0  0
 888  CONST_11  C24   C18  C17  C21     0.00   0.0  0
 888  CONST_12  C24   C23  C22  C21     0.00   0.0  0
 888  CONST_13  N12   C13  N14  C1      0.00   0.0  0
 888  CONST_14  C15   C13  N14  C1    180.00   0.0  0
 888  CONST_15  N14   C13  N12  S11     0.00   0.0  0
 888  CONST_16  C15   C13  N12  S11   180.00   0.0  0
 888  CONST_17  C18   N19  C20  C15     0.00   0.0  0
 888  CONST_18  C31   N19  C20  C15   180.00   0.0  0
 888  CONST_19  O30   C20  N19  C18   180.00   0.0  0
 888  CONST_20  H3    C3   C2   C1    180.00   0.0  0
 888  CONST_21  H5    C5   C6   C1    180.00   0.0  0
 888  CONST_22  H4    C4   C3   C2    180.00   0.0  0
 888  CONST_23  H2    C2   C3   C4    180.00   0.0  0
 888  CONST_24  H21   C21  C17  C16     0.00   0.0  0
 888  CONST_25  H24   C24  C18  C17   180.00   0.0  0
 888  CONST_26  H22   C22  C21  C17   180.00   0.0  0
 888  CONST_27  H23   C23  C24  C18   180.00   0.0  0
 888  CONST_28  H211  N14  C13  N12   180.00   0.0  0
 888  CONST_29  C31   N19  C20  O30     0.00   0.0  0
 888  Var_01    C16   C15  C13  N12    -2.07  30.0  2
 888  Var_02    O46   S11  C6   C1   -138.53  30.0  1
 888  Var_03    C32   C31  N19  C18    83.38  30.0  3
 888  Var_04    C35   C32  C31  N19  -179.19  30.0  3
 888  Var_05    C38   C35  C32  C31    65.94  30.0  3
 888  Var_06    H381  C38  C35  C32   179.51  30.0  3
 888  Var_07    H71   C7   C35  C32    57.92  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
 888  plan-1  C13   0.020
 888  plan-1  C15   0.020
 888  plan-1  C16   0.020
 888  plan-1  C17   0.020
 888  plan-1  C18   0.020
 888  plan-1  N19   0.020
 888  plan-1  C20   0.020
 888  plan-1  C21   0.020
 888  plan-1  C22   0.020
 888  plan-1  C23   0.020
 888  plan-1  C24   0.020
 888  plan-1  O29   0.020
 888  plan-1  O30   0.020
 888  plan-1  C31   0.020
 888  plan-1  H23   0.020
 888  plan-1  H21   0.020
 888  plan-1  H22   0.020
 888  plan-1  H24   0.020
 888  plan-2  C1    0.020
 888  plan-2  C2    0.020
 888  plan-2  C3    0.020
 888  plan-2  C4    0.020
 888  plan-2  C5    0.020
 888  plan-2  C6    0.020
 888  plan-2  S11   0.020
 888  plan-2  N12   0.020
 888  plan-2  C13   0.020
 888  plan-2  N14   0.020
 888  plan-2  C15   0.020
 888  plan-2  H2    0.020
 888  plan-2  H3    0.020
 888  plan-2  H4    0.020
 888  plan-2  H5    0.020
 888  plan-2  H211  0.020

