# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 03:28:27 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S]1(=O)NC(=Nc2ccncc12)NCc3ccc(cc3)[S](=O)(=O)N4CCC(CC4)N5CCCC5
#
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
 20M  20M  'N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide'  ligand  62  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 OK
;

data_comp_20M
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
 20M  C1   C  CR16  0  -0.272   0.2353   0.9473  -0.3346
 20M  C2   C  CR16  0  -0.219  -0.9464   1.5396  -0.7422
 20M  C3   C  CR6   0  -0.207  -1.7626   2.1489   0.2057
 20M  C4   C  CR16  0  -0.215  -1.4050   2.1744   1.5457
 20M  C5   C  CR16  0  -0.296  -0.2161   1.5771   1.9376
 20M  C6   C  CR6   0   0.104   0.6091   0.9567   1.0078
 20M  C7   C  CH2   0  -0.348   1.8885   0.2974   1.4475
 20M  N8   N  NH1   0  -0.658   3.0250   0.8481   0.7428
 20M  C9   C  C     0   0.754   4.0281   0.1137   0.2606
 20M  N10  N  N     0  -0.518   4.0709  -1.1727   0.4452
 20M  C11  C  CR6   0   0.422   5.0265  -1.9180  -0.1698
 20M  C12  C  CR16  0  -0.388   4.8699  -3.3072  -0.2750
 20M  C13  C  CR16  0  -0.052   5.8263  -4.0534  -0.9269
 20M  N14  N  N     0  -0.417   6.9277  -3.5468  -1.4921
 20M  C15  C  CR16  0  -0.047   7.1079  -2.2436  -1.3934
 20M  C16  C  CR6   0  -0.363   6.2056  -1.4123  -0.7439
 20M  S17  S  S     0   1.393   6.5480   0.2754  -0.5072
 20M  O18  O  OS    0  -0.622   7.1424   0.4700   0.8010
 20M  O19  O  OS    0  -0.632   7.1900   0.8809  -1.6556
 20M  N20  N  NC1   0  -0.822   4.9594   0.7986  -0.4930
 20M  S21  S  S     0   1.375  -3.3168   2.8345  -0.2958
 20M  O22  O  OS    0  -0.652  -3.7270   3.8040   0.7068
 20M  O23  O  OS    0  -0.652  -3.2035   3.2507  -1.6840
 20M  N24  N  N     0  -0.562  -4.4065   1.5938  -0.2464
 20M  C25  C  CH2   0  -0.311  -4.2774   0.5530  -1.2666
 20M  C26  C  CH2   0  -0.450  -5.5751  -0.2310  -1.3700
 20M  C27  C  CH1   0  -0.033  -5.9922  -0.8310  -0.0296
 20M  C28  C  CH2   0  -0.453  -6.0271   0.2773   1.0177
 20M  C29  C  CH2   0  -0.310  -4.7211   1.0507   1.0757
 20M  N30  N  NT    0  -0.436  -7.2781  -1.4940  -0.1327
 20M  C31  C  CH2   0  -0.282  -7.3046  -2.5986  -1.0811
 20M  C32  C  CH2   0  -0.465  -8.6116  -3.3311  -0.7737
 20M  C33  C  CH2   0  -0.462  -8.9249  -2.9615   0.6892
 20M  C34  C  CH2   0  -0.282  -7.7565  -2.0738   1.1143
 20M  H1   H  HCR6  0   0.270   0.8707   0.4733  -1.0724
 20M  H2   H  HCR6  0   0.287  -1.2213   1.5283  -1.7882
 20M  H3   H  HCR6  0   0.287  -2.0276   2.6643   2.2818
 20M  H4   H  HCR6  0   0.273   0.0710   1.6027   2.9813
 20M  H5   H  HCH2  0   0.277   2.0193   0.4137   2.5257
 20M  H6   H  HCH2  0   0.290   1.8524  -0.7719   1.2429
 20M  H7   H  HNH1  0   0.420   3.1123   1.8526   0.7211
 20M  H8   H  HCR6  0   0.281   3.9938  -3.7797   0.1474
 20M  H9   H  HCR6  0   0.278   5.6992  -5.1267  -1.0088
 20M  H10  H  HCR6  0   0.288   8.0039  -1.8332  -1.8463
 20M  H11  H  HNC1  0   0.453   4.8150   1.7809  -0.7061
 20M  H12  H  HCH2  0   0.277  -4.0582   1.0083  -2.2298
 20M  H13  H  HCH2  0   0.234  -3.4516  -0.1294  -1.0241
 20M  H14  H  HCH2  0   0.233  -6.3711   0.4199  -1.7421
 20M  H15  H  HCH2  0   0.256  -5.4199  -1.0109  -2.1176
 20M  H16  H  HCH1  0   0.186  -5.2101  -1.5578   0.2708
 20M  H17  H  HCH2  0   0.234  -6.8496   0.9644   0.7988
 20M  H18  H  HCH2  0   0.256  -6.2023  -0.1305   2.0145
 20M  H19  H  HCH2  0   0.235  -3.9135   0.3944   1.4267
 20M  H20  H  HCH2  0   0.277  -4.8210   1.8627   1.7930
 20M  H22  H  HCH2  0   0.235  -7.2636  -2.2436  -2.1115
 20M  H23  H  HCH2  0   0.191  -6.4439  -3.2730  -0.9336
 20M  H24  H  HCH2  0   0.234  -9.4092  -2.9954  -1.4368
 20M  H25  H  HCH2  0   0.234  -8.5035  -4.4053  -0.9207
 20M  H26  H  HCH2  0   0.234  -9.8664  -2.4157   0.7552
 20M  H27  H  HCH2  0   0.234  -9.0129  -3.8343   1.3352
 20M  H28  H  HCH2  0   0.191  -6.9748  -2.6797   1.6044
 20M  H29  H  HCH2  0   0.235  -8.0594  -1.3027   1.8236

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
 20M  C33  C34  single    1.528  0.020  1.528
 20M  C33  C32  single    1.541  0.020  1.541
 20M  C34  N30  single    1.456  0.020  1.456
 20M  C32  C31  single    1.529  0.020  1.529
 20M  N30  C31  single    1.456  0.020  1.456
 20M  N30  C27  single    1.450  0.020  1.450
 20M  C26  C25  single    1.520  0.020  1.520
 20M  C26  C27  single    1.527  0.020  1.527
 20M  C25  N24  single    1.463  0.020  1.463
 20M  C27  C28  single    1.525  0.020  1.525
 20M  C28  C29  single    1.519  0.020  1.519
 20M  O23  S21  double    1.454  0.020  1.454
 20M  N24  C29  single    1.464  0.020  1.464
 20M  N24  S21  single    1.652  0.020  1.652
 20M  S21  O22  double    1.454  0.020  1.454
 20M  S21  C3   single    1.771  0.020  1.771
 20M  C2   C3   aromatic  1.391  0.020  1.391
 20M  C2   C1   aromatic  1.383  0.020  1.383
 20M  C3   C4   aromatic  1.387  0.020  1.387
 20M  C1   C6   aromatic  1.394  0.020  1.394
 20M  C4   C5   aromatic  1.387  0.020  1.387
 20M  C6   C5   aromatic  1.389  0.020  1.389
 20M  C6   C7   single    1.505  0.020  1.505
 20M  C7   N8   single    1.446  0.020  1.446
 20M  N20  S17  single    1.673  0.020  1.673
 20M  N20  C9   single    1.380  0.020  1.380
 20M  O18  S17  double    1.450  0.020  1.450
 20M  N8   C9   single    1.333  0.020  1.333
 20M  O19  S17  double    1.448  0.020  1.448
 20M  S17  C16  single    1.738  0.020  1.738
 20M  C9   N10  double    1.300  0.020  1.300
 20M  N10  C11  single    1.359  0.020  1.359
 20M  C16  C11  aromatic  1.406  0.020  1.406
 20M  C16  C15  aromatic  1.388  0.020  1.388
 20M  C11  C12  aromatic  1.402  0.020  1.402
 20M  C15  N14  aromatic  1.319  0.020  1.319
 20M  C12  C13  aromatic  1.377  0.020  1.377
 20M  N14  C13  aromatic  1.338  0.020  1.338
 20M  C1   H1   single    0.930  0.020  1.080
 20M  C2   H2   single    0.930  0.020  1.080
 20M  C4   H3   single    0.930  0.020  1.080
 20M  C5   H4   single    0.930  0.020  1.080
 20M  C7   H5   single    0.970  0.020  1.090
 20M  C7   H6   single    0.970  0.020  1.090
 20M  N8   H7   single    0.860  0.020  1.020
 20M  C12  H8   single    0.930  0.020  1.080
 20M  C13  H9   single    0.930  0.020  1.080
 20M  C15  H10  single    0.930  0.020  1.080
 20M  N20  H11  single    0.890  0.020  1.040
 20M  C25  H12  single    0.970  0.020  1.090
 20M  C25  H13  single    0.970  0.020  1.090
 20M  C26  H14  single    0.970  0.020  1.090
 20M  C26  H15  single    0.970  0.020  1.090
 20M  C27  H16  single    0.970  0.020  1.090
 20M  C28  H17  single    0.970  0.020  1.090
 20M  C28  H18  single    0.970  0.020  1.090
 20M  C29  H19  single    0.970  0.020  1.090
 20M  C29  H20  single    0.970  0.020  1.090
 20M  C31  H22  single    0.970  0.020  1.090
 20M  C31  H23  single    0.970  0.020  1.090
 20M  C32  H24  single    0.970  0.020  1.090
 20M  C32  H25  single    0.970  0.020  1.090
 20M  C33  H26  single    0.970  0.020  1.090
 20M  C33  H27  single    0.970  0.020  1.090
 20M  C34  H28  single    0.970  0.020  1.090
 20M  C34  H29  single    0.970  0.020  1.090

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
 20M  H1   C1   C6   120.12  3.000
 20M  H1   C1   C2   119.21  3.000
 20M  C6   C1   C2   120.67  3.000
 20M  H2   C2   C3   120.95  3.000
 20M  H2   C2   C1   119.84  3.000
 20M  C3   C2   C1   119.21  3.000
 20M  S21  C3   C4   119.51  3.000
 20M  C4   C3   C2   120.99  3.000
 20M  S21  C3   C2   119.43  3.000
 20M  H3   C4   C5   119.75  3.000
 20M  H3   C4   C3   121.16  3.000
 20M  C5   C4   C3   119.08  3.000
 20M  H4   C5   C6   119.88  3.000
 20M  H4   C5   C4   119.30  3.000
 20M  C6   C5   C4   120.82  3.000
 20M  C7   C6   C5   120.33  3.000
 20M  C7   C6   C1   120.43  3.000
 20M  C5   C6   C1   119.24  3.000
 20M  H6   C7   H5   107.09  3.000
 20M  H6   C7   N8   107.96  3.000
 20M  H5   C7   N8   110.26  3.000
 20M  H6   C7   C6   110.30  3.000
 20M  H5   C7   C6   110.10  3.000
 20M  N8   C7   C6   111.03  3.000
 20M  H7   N8   C9   118.40  3.000
 20M  H7   N8   C7   117.24  3.000
 20M  C9   N8   C7   123.90  3.000
 20M  N20  C9   N10  123.12  3.000
 20M  N10  C9   N8   121.21  3.000
 20M  N20  C9   N8   115.59  3.000
 20M  C11  N10  C9   120.09  3.000
 20M  C16  C11  C12  114.81  3.000
 20M  C12  C11  N10  119.92  3.000
 20M  C16  C11  N10  125.27  3.000
 20M  H8   C12  C13  120.72  3.000
 20M  H8   C12  C11  119.62  3.000
 20M  C13  C12  C11  119.66  3.000
 20M  H9   C13  N14  116.08  3.000
 20M  H9   C13  C12  119.40  3.000
 20M  N14  C13  C12  124.52  3.000
 20M  C15  N14  C13  117.06  3.000
 20M  H10  C15  C16  120.38  3.000
 20M  H10  C15  N14  117.08  3.000
 20M  C16  C15  N14  122.54  3.000
 20M  S17  C16  C15  121.14  3.000
 20M  C15  C16  C11  121.39  3.000
 20M  S17  C16  C11  117.32  3.000
 20M  N20  S17  O19  107.28  3.000
 20M  O19  S17  O18  118.53  3.000
 20M  N20  S17  O18  109.86  3.000
 20M  O19  S17  C16  112.66  3.000
 20M  O18  S17  C16  109.51  3.000
 20M  N20  S17  C16   96.76  3.000
 20M  H11  N20  S17  115.85  3.000
 20M  H11  N20  C9   119.91  3.000
 20M  S17  N20  C9   119.37  3.000
 20M  N24  S21  O23  107.16  3.000
 20M  N24  S21  O22  107.11  3.000
 20M  O23  S21  O22  119.32  3.000
 20M  O22  S21  C3   108.09  3.000
 20M  N24  S21  C3   106.24  3.000
 20M  O23  S21  C3   108.23  3.000
 20M  C29  N24  C25  112.64  3.000
 20M  C29  N24  S21  116.58  3.000
 20M  C25  N24  S21  117.08  3.000
 20M  H13  C25  H12  107.70  3.000
 20M  H13  C25  C26  109.67  3.000
 20M  H12  C25  C26  109.14  3.000
 20M  H13  C25  N24  110.75  3.000
 20M  H12  C25  N24  109.72  3.000
 20M  C26  C25  N24  109.82  3.000
 20M  H15  C26  H14  107.21  3.000
 20M  H15  C26  C27  111.07  3.000
 20M  H14  C26  C27  109.50  3.000
 20M  H15  C26  C25  107.08  3.000
 20M  H14  C26  C25  109.73  3.000
 20M  C27  C26  C25  112.11  3.000
 20M  H16  C27  N30  110.17  3.000
 20M  H16  C27  C28  107.84  3.000
 20M  N30  C27  C28  111.14  3.000
 20M  H16  C27  C26  107.62  3.000
 20M  C28  C27  C26  108.88  3.000
 20M  N30  C27  C26  111.07  3.000
 20M  H18  C28  H17  107.27  3.000
 20M  H18  C28  C29  107.07  3.000
 20M  H17  C28  C29  109.53  3.000
 20M  H18  C28  C27  111.06  3.000
 20M  H17  C28  C27  109.64  3.000
 20M  C29  C28  C27  112.11  3.000
 20M  H20  C29  H19  107.63  3.000
 20M  H20  C29  C28  109.04  3.000
 20M  H19  C29  C28  109.89  3.000
 20M  H20  C29  N24  109.78  3.000
 20M  H19  C29  N24  110.63  3.000
 20M  C28  C29  N24  109.84  3.000
 20M  C34  N30  C31  104.47  3.000
 20M  C31  N30  C27  114.16  3.000
 20M  C34  N30  C27  114.36  3.000
 20M  H23  C31  H22  107.21  3.000
 20M  H23  C31  C32  110.31  3.000
 20M  H22  C31  C32  112.21  3.000
 20M  H23  C31  N30  111.24  3.000
 20M  H22  C31  N30  111.58  3.000
 20M  C32  C31  N30  104.35  3.000
 20M  H25  C32  H24  107.10  3.000
 20M  H25  C32  C33  112.62  3.000
 20M  H24  C32  C33  110.78  3.000
 20M  H25  C32  C31  111.12  3.000
 20M  H24  C32  C31  110.82  3.000
 20M  C33  C32  C31  104.46  3.000
 20M  H27  C33  H26  107.18  3.000
 20M  H27  C33  C34  111.24  3.000
 20M  H26  C33  C34  110.65  3.000
 20M  H27  C33  C32  112.78  3.000
 20M  H26  C33  C32  110.68  3.000
 20M  C34  C33  C32  104.36  3.000
 20M  H29  C34  H28  107.22  3.000
 20M  H29  C34  C33  112.29  3.000
 20M  H28  C34  C33  110.26  3.000
 20M  H29  C34  N30  111.51  3.000
 20M  H28  C34  N30  111.48  3.000
 20M  C33  C34  N30  104.14  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
 20M  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 20M  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 20M  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 20M  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 20M  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 20M  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 20M  CONST_07  N14  C15  C16  C11     0.00   0.0  0
 20M  CONST_08  N14  C13  C12  C11     0.00   0.0  0
 20M  CONST_09  C15  C16  C11  C12     0.00   0.0  0
 20M  CONST_10  C15  N14  C13  C12     0.00   0.0  0
 20M  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 20M  CONST_12  C16  C15  N14  C13     0.00   0.0  0
 20M  CONST_14  N20  C9   N10  C11     0.00   0.0  0
 20M  CONST_15  S21  C3   C2   C1    180.00   0.0  0
 20M  CONST_16  C7   C6   C1   C2    180.00   0.0  0
 20M  CONST_17  C7   C6   C5   C4    180.00   0.0  0
 20M  CONST_18  S21  C3   C4   C5    180.00   0.0  0
 20M  CONST_20  C11  N10  C9   N8    180.00   0.0  0
 20M  CONST_21  H4   C5   C6   C1    180.00   0.0  0
 20M  CONST_22  H3   C4   C3   C2    180.00   0.0  0
 20M  CONST_23  H1   C1   C2   C3    180.00   0.0  0
 20M  CONST_24  H2   C2   C3   C4    180.00   0.0  0
 20M  CONST_25  H8   C12  C11  N10     0.00   0.0  0
 20M  CONST_26  H10  C15  C16  C11   180.00   0.0  0
 20M  CONST_27  H9   C13  C12  C11   180.00   0.0  0
 20M  CONST_28  H11  N20  C9   N10   180.00   0.0  0
 20M  CONST_29  N20  C9   N8   C7    180.00   0.0  0
 20M  CONST_30  N10  C9   N8   C7      0.00   0.0  0
 20M  CONST_31  H7   N8   C9   N10   180.00   0.0  0
 20M  Var_01    C27  C26  C25  N24   -56.24  30.0  1
 20M  Var_02    C27  C28  C29  N24    56.32  30.0  1
 20M  Var_03    C28  C29  N24  C25   -59.28  30.0  1
 20M  Var_04    C29  N24  C25  C26    59.24  30.0  1
 20M  Var_05    C33  C34  N30  C27  -167.57  30.0  1
 20M  Var_06    C32  C31  N30  C27   166.85  30.0  1
 20M  Var_07    C32  C33  C34  N30    25.92  30.0  1
 20M  Var_08    C33  C32  C31  N30   -23.78  30.0  1
 20M  Var_09    C34  C33  C32  C31    -1.29  30.0  1
 20M  Var_10    N24  S21  C3   C2     85.95  30.0  2
 20M  Var_11    C25  N24  S21  C3    -70.69  30.0  1
 20M  Var_12    O18  S17  N20  C9    -67.32  30.0  1
 20M  Var_13    N8   C7   C6   C1     57.04  30.0  2
 20M  Var_14    C9   N8   C7   C6   -137.92  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 20M  chir_01  C27  N30  C26  C28  negativ

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
 20M  plan-1  C1   0.020
 20M  plan-1  C2   0.020
 20M  plan-1  C3   0.020
 20M  plan-1  C4   0.020
 20M  plan-1  C5   0.020
 20M  plan-1  C6   0.020
 20M  plan-1  C7   0.020
 20M  plan-1  S21  0.020
 20M  plan-1  H1   0.020
 20M  plan-1  H2   0.020
 20M  plan-1  H3   0.020
 20M  plan-1  H4   0.020
 20M  plan-2  C7   0.020
 20M  plan-2  N8   0.020
 20M  plan-2  C9   0.020
 20M  plan-2  N10  0.020
 20M  plan-2  C11  0.020
 20M  plan-2  C12  0.020
 20M  plan-2  C13  0.020
 20M  plan-2  N14  0.020
 20M  plan-2  C15  0.020
 20M  plan-2  C16  0.020
 20M  plan-2  S17  0.020
 20M  plan-2  N20  0.020
 20M  plan-2  H7   0.020
 20M  plan-2  H8   0.020
 20M  plan-2  H9   0.020
 20M  plan-2  H10  0.020
 20M  plan-2  H11  0.020

