# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 13:06:47 2021
#   Inital geometry file: a 120 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc2cc1N[S](=O)(=O)CCN(C)Cc3ccc4OCCN2c4c3
#
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
 QDW  QDW  'None                     '  ligand  49  27  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QDW
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
 QDW  C10  C  CR6   0   0.185   -9.3369  -29.3021  24.7771
 QDW  C13  C  CR6   0   0.214  -10.2491  -29.9370  22.6446
 QDW  C22  C  CH2   0  -0.259   -6.9150  -32.7146  22.0086
 QDW  C01  C  CH3   0  -0.414  -13.8736  -29.8649  22.9972
 QDW  C06  C  CR6   0   0.498  -11.5235  -29.7513  23.2313
 QDW  N07  N  N     0  -0.447  -11.6896  -29.3587  24.4644
 QDW  C08  C  CR16  0  -0.107  -10.6234  -29.1672  25.2463
 QDW  C11  C  CR16  0  -0.248   -9.1583  -29.6374  23.4286
 QDW  N14  N  NC1   0  -0.839  -10.1713  -30.4267  21.3366
 QDW  S16  S  S     0   1.360   -8.8299  -31.2036  20.7277
 QDW  O17  O  OS    0  -0.646   -7.7395  -30.2406  20.7208
 QDW  O18  O  OS    0  -0.649   -9.2629  -31.7805  19.4684
 QDW  C19  C  CH2   0  -0.653   -8.4257  -32.5161  21.9031
 QDW  N25  N  NT    0  -0.401   -6.5624  -33.8386  22.8531
 QDW  C30  C  CH2   0  -0.418   -6.9139  -33.6981  24.2664
 QDW  C33  C  CR6   0   0.130   -6.5244  -32.3904  24.9195
 QDW  C34  C  CR16  0  -0.328   -5.2123  -32.0674  25.2590
 QDW  C36  C  CR16  0  -0.350   -4.9194  -30.8142  25.7785
 QDW  C38  C  CR6   0   0.297   -5.9068  -29.8474  25.9148
 QDW  O39  O  O2    0  -0.479   -5.5596  -28.6259  26.3927
 QDW  C40  C  CH2   0  -0.222   -6.6438  -27.8872  26.9339
 QDW  C43  C  CH2   0  -0.322   -7.7854  -27.8148  25.9462
 QDW  N46  N  NT    0  -0.600   -8.2230  -29.1653  25.6345
 QDW  C47  C  CR6   0   0.289   -7.2297  -30.1415  25.5591
 QDW  C48  C  CR16  0  -0.405   -7.5109  -31.4364  25.1229
 QDW  H1   H  HCH2  0   0.260   -6.5186  -32.9205  21.0119
 QDW  H2   H  HCH2  0   0.226   -6.4485  -31.7794  22.3472
 QDW  H3   H  HCH3  0   0.238   -4.9087  -35.0414  23.2844
 QDW  H4   H  HCH3  0   0.241   -5.0500  -34.5454  21.6000
 QDW  H5   H  HCH3  0   0.203   -4.4581  -33.3997  22.8029
 QDW  H6   H  HCH3  0   0.253  -14.5626  -30.1292  22.1999
 QDW  H7   H  HCH3  0   0.234  -14.0254  -30.5330  23.8453
 QDW  H8   H  HCH3  0   0.235  -14.0627  -28.8398  23.3166
 QDW  H9   H  HCR6  0   0.273  -10.8141  -28.9075  26.2812
 QDW  H10  H  HCR6  0   0.306   -8.1518  -29.7074  23.0400
 QDW  H11  H  HNC1  0   0.431  -11.0415  -30.7509  20.9304
 QDW  H12  H  HCH2  0   0.297   -8.8647  -32.2367  22.8606
 QDW  H13  H  HCH2  0   0.326   -8.9347  -33.4121  21.5471
 QDW  H15  H  HCH2  0   0.253   -7.9951  -33.8271  24.3703
 QDW  H16  H  HCH2  0   0.259   -6.4598  -34.5414  24.7912
 QDW  H17  H  HCR6  0   0.246   -4.4170  -32.7925  25.1439
 QDW  H18  H  HCR6  0   0.261   -3.9047  -30.5639  26.0635
 QDW  H19  H  HCH2  0   0.261   -6.2697  -26.8891  27.1532
 QDW  H20  H  HCH2  0   0.239   -6.9797  -28.3447  27.8706
 QDW  H21  H  HCH2  0   0.244   -7.4652  -27.2754  25.0459
 QDW  H22  H  HCH2  0   0.266   -8.6114  -27.2571  26.3895
 QDW  H23  H  HCR6  0   0.272   -8.5388  -31.7044  24.9139
 QDW  C26  C  CH3   0  -0.530   -5.1784  -34.2114  22.6311
 QDW  O05  O  O2    0  -0.479  -12.5706  -30.0067  22.4460

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
 QDW  O18  S16  double    1.451  0.020  1.451
 QDW  O17  S16  double    1.455  0.020  1.455
 QDW  S16  N14  single    1.665  0.020  1.665
 QDW  S16  C19  single    1.808  0.020  1.808
 QDW  N14  C13  single    1.399  0.020  1.399
 QDW  C19  C22  single    1.527  0.020  1.527
 QDW  C22  N25  single    1.449  0.020  1.449
 QDW  O05  C01  single    1.422  0.020  1.422
 QDW  O05  C06  single    1.333  0.020  1.333
 QDW  C26  N25  single    1.450  0.020  1.450
 QDW  C13  C06  single    1.415  0.020  1.415
 QDW  C13  C11  aromatic  1.376  0.020  1.376
 QDW  N25  C30  single    1.463  0.020  1.463
 QDW  C06  N07  aromatic  1.305  0.020  1.305
 QDW  C11  C10  aromatic  1.401  0.020  1.401
 QDW  C30  C33  single    1.513  0.020  1.513
 QDW  N07  C08  aromatic  1.336  0.020  1.336
 QDW  C10  C08  single    1.376  0.020  1.376
 QDW  C10  N46  single    1.412  0.020  1.412
 QDW  C33  C48  aromatic  1.387  0.020  1.387
 QDW  C33  C34  single    1.393  0.020  1.393
 QDW  C48  C47  aromatic  1.395  0.020  1.395
 QDW  C34  C36  aromatic  1.388  0.020  1.388
 QDW  C47  N46  single    1.395  0.020  1.395
 QDW  C47  C38  single    1.401  0.020  1.401
 QDW  N46  C43  single    1.453  0.020  1.453
 QDW  C36  C38  aromatic  1.389  0.020  1.389
 QDW  C38  O39  single    1.357  0.020  1.357
 QDW  C43  C40  single    1.511  0.020  1.511
 QDW  O39  C40  single    1.419  0.020  1.419
 QDW  C22  H1   single    0.970  0.020  1.090
 QDW  C22  H2   single    0.970  0.020  1.090
 QDW  C26  H3   single    0.970  0.020  1.090
 QDW  C26  H4   single    0.970  0.020  1.090
 QDW  C26  H5   single    0.970  0.020  1.090
 QDW  C01  H6   single    0.970  0.020  1.090
 QDW  C01  H7   single    0.970  0.020  1.090
 QDW  C01  H8   single    0.970  0.020  1.090
 QDW  C08  H9   single    0.930  0.020  1.080
 QDW  C11  H10  single    0.930  0.020  1.080
 QDW  N14  H11  single    0.890  0.020  1.040
 QDW  C19  H12  single    0.970  0.020  1.090
 QDW  C19  H13  single    0.970  0.020  1.090
 QDW  C30  H15  single    0.970  0.020  1.090
 QDW  C30  H16  single    0.970  0.020  1.090
 QDW  C34  H17  single    0.930  0.020  1.080
 QDW  C36  H18  single    0.930  0.020  1.080
 QDW  C40  H19  single    0.970  0.020  1.090
 QDW  C40  H20  single    0.970  0.020  1.090
 QDW  C43  H21  single    0.970  0.020  1.090
 QDW  C43  H22  single    0.970  0.020  1.090
 QDW  C48  H23  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
 QDW  N46  C10  C11  120.46  3.000
 QDW  N46  C10  C08  121.39  3.000
 QDW  C11  C10  C08  118.09  3.000
 QDW  N14  C13  C11  124.39  3.000
 QDW  C11  C13  C06  116.68  3.000
 QDW  N14  C13  C06  118.92  3.000
 QDW  H2   C22  H1   106.72  3.000
 QDW  H2   C22  N25  112.17  3.000
 QDW  H1   C22  N25  107.29  3.000
 QDW  H2   C22  C19  109.31  3.000
 QDW  H1   C22  C19  108.69  3.000
 QDW  N25  C22  C19  112.43  3.000
 QDW  H8   C01  H7   108.91  3.000
 QDW  H8   C01  H6   109.50  3.000
 QDW  H7   C01  H6   109.48  3.000
 QDW  H8   C01  O05  111.49  3.000
 QDW  H7   C01  O05  111.59  3.000
 QDW  H6   C01  O05  105.81  3.000
 QDW  N07  C06  O05  120.94  3.000
 QDW  N07  C06  C13  123.09  3.000
 QDW  O05  C06  C13  115.97  3.000
 QDW  C08  N07  C06  119.65  3.000
 QDW  H9   C08  N07  116.92  3.000
 QDW  H9   C08  C10  120.90  3.000
 QDW  N07  C08  C10  122.18  3.000
 QDW  H10  C11  C13  121.26  3.000
 QDW  H10  C11  C10  118.69  3.000
 QDW  C13  C11  C10  119.96  3.000
 QDW  H11  N14  S16  113.31  3.000
 QDW  H11  N14  C13  116.04  3.000
 QDW  S16  N14  C13  123.37  3.000
 QDW  C19  S16  O18  110.02  3.000
 QDW  C19  S16  O17  108.43  3.000
 QDW  O18  S16  O17  118.86  3.000
 QDW  C19  S16  N14  106.32  3.000
 QDW  O17  S16  N14  107.26  3.000
 QDW  O18  S16  N14  105.22  3.000
 QDW  H13  C19  H12  108.03  3.000
 QDW  H13  C19  S16  106.26  3.000
 QDW  H12  C19  S16  107.16  3.000
 QDW  H13  C19  C22  112.18  3.000
 QDW  H12  C19  C22  111.79  3.000
 QDW  S16  C19  C22  111.12  3.000
 QDW  C30  N25  C26  113.69  3.000
 QDW  C30  N25  C22  115.46  3.000
 QDW  C26  N25  C22  110.01  3.000
 QDW  H16  C30  H15  105.91  3.000
 QDW  H16  C30  C33  110.67  3.000
 QDW  H15  C30  C33  108.39  3.000
 QDW  H16  C30  N25  106.87  3.000
 QDW  H15  C30  N25  108.54  3.000
 QDW  C33  C30  N25  115.99  3.000
 QDW  C48  C33  C34  118.33  3.000
 QDW  C34  C33  C30  123.24  3.000
 QDW  C48  C33  C30  118.34  3.000
 QDW  H17  C34  C36  119.32  3.000
 QDW  H17  C34  C33  120.72  3.000
 QDW  C36  C34  C33  119.95  3.000
 QDW  H18  C36  C38  118.64  3.000
 QDW  H18  C36  C34  120.32  3.000
 QDW  C38  C36  C34  121.02  3.000
 QDW  C47  C38  O39  121.34  3.000
 QDW  O39  C38  C36  118.64  3.000
 QDW  C47  C38  C36  120.02  3.000
 QDW  C40  O39  C38  114.04  3.000
 QDW  H20  C40  H19  108.43  3.000
 QDW  H20  C40  C43  110.33  3.000
 QDW  H19  C40  C43  110.33  3.000
 QDW  H20  C40  O39  110.06  3.000
 QDW  H19  C40  O39  106.95  3.000
 QDW  C43  C40  O39  110.66  3.000
 QDW  H22  C43  H21  107.65  3.000
 QDW  H22  C43  N46  109.52  3.000
 QDW  H21  C43  N46  111.63  3.000
 QDW  H22  C43  C40  109.32  3.000
 QDW  H21  C43  C40  109.84  3.000
 QDW  N46  C43  C40  108.85  3.000
 QDW  C47  N46  C43  116.58  3.000
 QDW  C43  N46  C10  117.24  3.000
 QDW  C47  N46  C10  117.45  3.000
 QDW  C48  C47  N46  121.54  3.000
 QDW  N46  C47  C38  120.78  3.000
 QDW  C48  C47  C38  117.69  3.000
 QDW  H23  C48  C47  118.79  3.000
 QDW  H23  C48  C33  118.46  3.000
 QDW  C47  C48  C33  122.74  3.000
 QDW  H5   C26  H4   107.26  3.000
 QDW  H5   C26  H3   107.86  3.000
 QDW  H4   C26  H3   107.69  3.000
 QDW  H5   C26  N25  114.32  3.000
 QDW  H4   C26  N25  109.60  3.000
 QDW  H3   C26  N25  109.88  3.000
 QDW  C06  O05  C01  118.18  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
 QDW  CONST_01  C06  C13  C11  C10     0.00   0.0  0
 QDW  CONST_02  C06  N07  C08  C10     0.00   0.0  0
 QDW  CONST_03  C08  N07  C06  C13     0.00   0.0  0
 QDW  CONST_04  C08  C10  C11  C13     0.00   0.0  0
 QDW  CONST_05  C11  C13  C06  N07     0.00   0.0  0
 QDW  CONST_06  C11  C10  C08  N07     0.00   0.0  0
 QDW  CONST_07  C38  C47  C48  C33     0.00   0.0  0
 QDW  CONST_08  C38  C36  C34  C33     0.00   0.0  0
 QDW  CONST_09  C47  C48  C33  C34     0.00   0.0  0
 QDW  CONST_10  C47  C38  C36  C34     0.00   0.0  0
 QDW  CONST_11  C48  C33  C34  C36     0.00   0.0  0
 QDW  CONST_12  C48  C47  C38  C36     0.00   0.0  0
 QDW  CONST_15  N14  C13  C06  O05     0.00   0.0  0
 QDW  CONST_16  C11  C13  C06  O05   180.00   0.0  0
 QDW  CONST_17  C08  N07  C06  O05   180.00   0.0  0
 QDW  CONST_18  H10  C11  C13  C06   180.00   0.0  0
 QDW  CONST_19  H9   C08  N07  C06   180.00   0.0  0
 QDW  CONST_20  H23  C48  C33  C30     0.00   0.0  0
 QDW  CONST_21  H17  C34  C33  C30     0.00   0.0  0
 QDW  CONST_22  H18  C36  C34  C33   180.00   0.0  0
 QDW  CONST_23  H11  N14  C13  C06     0.00   0.0  0
 QDW  Var_01    C48  C47  N46  C10   -25.98  30.0  1
 QDW  Var_02    C40  C43  N46  C10   176.67  30.0  3
 QDW  Var_03    C19  S16  N14  C13    51.77  30.0  1
 QDW  Var_04    N14  S16  C19  C22  -144.72  30.0  1
 QDW  Var_05    C33  C30  N25  C22   -47.86  30.0  1
 QDW  Var_06    C47  N46  C10  C08   132.60  30.0  1
 QDW  Var_07    N25  C22  C19  S16  -174.88  30.0  1
 QDW  Var_08    C30  N25  C22  C19   -65.40  30.0  1
 QDW  Var_09    C48  C33  C30  N25   102.45  30.0  1
 QDW  Var_10    C43  C40  O39  C38   -52.17  30.0  1
 QDW  Var_11    N46  C43  C40  O39    59.50  30.0  1
 QDW  Var_12    C47  C38  O39  C40    21.24  30.0  1
 QDW  Var_13    N07  C06  O05  C01    -1.22  30.0  2
 QDW  Var_14    H3   C26  N25  C22   178.66  30.0  3
 QDW  Var_15    H6   C01  O05  C06  -179.38  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
 QDW  plan-1  C10  0.020
 QDW  plan-1  C13  0.020
 QDW  plan-1  C06  0.020
 QDW  plan-1  N07  0.020
 QDW  plan-1  C08  0.020
 QDW  plan-1  C11  0.020
 QDW  plan-1  N14  0.020
 QDW  plan-1  N46  0.020
 QDW  plan-1  H9   0.020
 QDW  plan-1  H10  0.020
 QDW  plan-1  O05  0.020
 QDW  plan-2  C30  0.020
 QDW  plan-2  C33  0.020
 QDW  plan-2  C34  0.020
 QDW  plan-2  C36  0.020
 QDW  plan-2  C38  0.020
 QDW  plan-2  O39  0.020
 QDW  plan-2  N46  0.020
 QDW  plan-2  C47  0.020
 QDW  plan-2  C48  0.020
 QDW  plan-2  H17  0.020
 QDW  plan-2  H18  0.020
 QDW  plan-2  H23  0.020
 QDW  plan-3  C13  0.020
 QDW  plan-3  N14  0.020
 QDW  plan-3  S16  0.020
 QDW  plan-3  H11  0.020

