# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 03:00:29 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: 5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5(CC5)[S@](C)(=N)=O
#
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
 XWV  XWV  5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline  ligand  55  30  .  2022-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XWV
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
 XWV  C10   C  CH1   0  -0.146  -130.7396  -172.9512  113.7247
 XWV  C15   C  CH2   0  -0.329  -131.4981  -172.8845  116.0703
 XWV  C17   C  CR6   0   0.307  -126.9793  -172.0740  114.9113
 XWV  C20   C  CR16  0  -0.246  -124.0714  -170.7783  112.8893
 XWV  C21   C  CR16  0  -0.302  -124.0227  -171.6242  111.8181
 XWV  C22   C  CR66  0  -0.008  -124.9329  -172.6980  111.7322
 XWV  C24   C  CR16  0  -0.402  -126.7452  -174.0359  112.5701
 XWV  C03   C  CT    0  -0.306  -127.0656  -171.4370  118.4632
 XWV  C04   C  CH2   0  -0.453  -126.0689  -172.2849  119.1868
 XWV  C05   C  CH2   0  -0.457  -127.4880  -172.2581  119.6437
 XWV  C06   C  CR6   0   0.317  -127.5049  -171.8024  117.0885
 XWV  C07   C  CR16  0  -0.434  -128.8106  -172.1524  116.8439
 XWV  C08   C  CR6   0   0.601  -129.1462  -172.4947  115.5173
 XWV  C11   C  CH3   0  -0.661  -131.2003  -171.5831  113.2305
 XWV  C12   C  CH2   0  -0.184  -131.7887  -174.0339  113.5162
 XWV  C14   C  CH2   0  -0.184  -132.5210  -173.9425  115.6945
 XWV  C18   C  CR6   0   0.026  -125.9651  -171.9881  113.8308
 XWV  C19   C  CR16  0  -0.300  -125.0375  -170.9734  113.8918
 XWV  C23   C  CR66  0   0.216  -125.9174  -172.8987  112.7334
 XWV  C25   C  CR16  0  -0.082  -126.5772  -174.8474  111.4834
 XWV  C27   C  CR16  0  -0.088  -124.8728  -173.6094  110.6508
 XWV  C29   C  CH3   0  -0.768  -125.4525  -169.1920  117.9175
 XWV  N01   N  N     0  -0.853  -126.6583  -169.3249  120.2155
 XWV  N09   N  NT    0  -0.511  -130.3780  -172.9056  115.1442
 XWV  N16   N  N     0  -0.493  -128.2073  -172.4199  114.5679
 XWV  N26   N  N     0  -0.402  -125.6554  -174.6429  110.5164
 XWV  N28   N  N     0  -0.449  -126.5711  -171.7641  116.1343
 XWV  O13   O  O2    0  -0.472  -132.9104  -173.8512  114.3465
 XWV  O30   O  OS    0  -0.677  -128.1037  -169.0677  118.0408
 XWV  S02   S  S     0   1.056  -126.9529  -169.6553  118.7463
 XWV  H101  H  HCH1  0   0.279  -129.8570  -173.2531  113.1629
 XWV  H151  H  HCH2  0   0.268  -131.1595  -173.1127  117.0791
 XWV  H152  H  HCH2  0   0.247  -131.9634  -171.8930  116.0971
 XWV  H201  H  HCR6  0   0.267  -123.3767  -169.9536  112.9742
 XWV  H211  H  HCR6  0   0.266  -123.2878  -171.4876  111.0341
 XWV  H241  H  HCR6  0   0.270  -127.5096  -174.2724  113.2930
 XWV  H041  H  HCH2  0   0.278  -125.7060  -173.1570  118.6587
 XWV  H042  H  HCH2  0   0.277  -125.3310  -171.7874  119.8044
 XWV  H052  H  HCH2  0   0.274  -127.7135  -171.7554  120.5752
 XWV  H051  H  HCH2  0   0.281  -128.1188  -173.1116  119.4331
 XWV  H071  H  HCR6  0   0.284  -129.5242  -172.1511  117.6523
 XWV  H112  H  HCH3  0   0.238  -130.4183  -170.8374  113.3737
 XWV  H113  H  HCH3  0   0.236  -131.4305  -171.6265  112.1654
 XWV  H111  H  HCH3  0   0.231  -132.0948  -171.2419  113.7515
 XWV  H121  H  HCH2  0   0.242  -132.1333  -174.0085  112.4811
 XWV  H122  H  HCH2  0   0.219  -131.3354  -175.0191  113.6966
 XWV  H141  H  HCH2  0   0.248  -133.4113  -173.8141  116.3112
 XWV  H142  H  HCH2  0   0.210  -132.1046  -174.9377  115.9054
 XWV  H191  H  HCR6  0   0.283  -125.0639  -170.2899  114.7295
 XWV  H251  H  HCR6  0   0.263  -127.2080  -175.7199  111.3596
 XWV  H271  H  HCR6  0   0.267  -124.1235  -173.4474  109.8802
 XWV  H293  H  HCH3  0   0.291  -124.6103  -169.7255  118.3486
 XWV  H292  H  HCH3  0   0.300  -125.5512  -169.4269  116.8621
 XWV  H291  H  HCH3  0   0.303  -125.3329  -168.1193  118.0581
 XWV  H011  H  H     0   0.362  -127.4690  -169.4888  120.8057

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
 XWV  N26  C27   aromatic  1.303  0.020  1.303
 XWV  N26  C25   aromatic  1.352  0.020  1.352
 XWV  C27  C22   aromatic  1.416  0.020  1.416
 XWV  C25  C24   aromatic  1.367  0.020  1.367
 XWV  C22  C21   aromatic  1.410  0.020  1.410
 XWV  C22  C23   aromatic  1.418  0.020  1.418
 XWV  C21  C20   aromatic  1.366  0.020  1.366
 XWV  C24  C23   aromatic  1.416  0.020  1.416
 XWV  C23  C18   aromatic  1.427  0.020  1.427
 XWV  C20  C19   aromatic  1.406  0.020  1.406
 XWV  C11  C10   single    1.526  0.020  1.526
 XWV  C12  C10   single    1.522  0.020  1.522
 XWV  C12  O13   single    1.407  0.020  1.407
 XWV  C10  N09   single    1.466  0.020  1.466
 XWV  C18  C19   aromatic  1.376  0.020  1.376
 XWV  C18  C17   single    1.484  0.020  1.484
 XWV  O13  C14   single    1.406  0.020  1.406
 XWV  N16  C17   aromatic  1.321  0.020  1.321
 XWV  N16  C08   aromatic  1.337  0.020  1.337
 XWV  C17  N28   aromatic  1.326  0.020  1.326
 XWV  N09  C08   single    1.351  0.020  1.351
 XWV  N09  C15   single    1.454  0.020  1.454
 XWV  C08  C07   aromatic  1.411  0.020  1.411
 XWV  C14  C15   single    1.519  0.020  1.519
 XWV  N28  C06   aromatic  1.336  0.020  1.336
 XWV  C07  C06   aromatic  1.374  0.020  1.374
 XWV  C06  C03   single    1.489  0.020  1.489
 XWV  O30  S02   double    1.472  0.020  1.472
 XWV  C29  S02   single    1.776  0.020  1.776
 XWV  S02  C03   single    1.808  0.020  1.808
 XWV  S02  N01   double    1.534  0.020  1.534
 XWV  C03  C04   single    1.495  0.020  1.495
 XWV  C03  C05   single    1.499  0.020  1.499
 XWV  C04  C05   single    1.491  0.020  1.491
 XWV  C10  H101  single    0.970  0.020  1.090
 XWV  C15  H151  single    0.970  0.020  1.090
 XWV  C15  H152  single    0.970  0.020  1.090
 XWV  C20  H201  single    0.930  0.020  1.080
 XWV  C21  H211  single    0.930  0.020  1.080
 XWV  C24  H241  single    0.930  0.020  1.080
 XWV  C04  H041  single    0.970  0.020  1.090
 XWV  C04  H042  single    0.970  0.020  1.090
 XWV  C05  H052  single    0.970  0.020  1.090
 XWV  C05  H051  single    0.970  0.020  1.090
 XWV  C07  H071  single    0.930  0.020  1.080
 XWV  C11  H112  single    0.970  0.020  1.090
 XWV  C11  H113  single    0.970  0.020  1.090
 XWV  C11  H111  single    0.970  0.020  1.090
 XWV  C12  H121  single    0.970  0.020  1.090
 XWV  C12  H122  single    0.970  0.020  1.090
 XWV  C14  H141  single    0.970  0.020  1.090
 XWV  C14  H142  single    0.970  0.020  1.090
 XWV  C19  H191  single    0.930  0.020  1.080
 XWV  C25  H251  single    0.930  0.020  1.080
 XWV  C27  H271  single    0.930  0.020  1.080
 XWV  C29  H293  single    0.970  0.020  1.090
 XWV  C29  H292  single    0.970  0.020  1.090
 XWV  C29  H291  single    0.970  0.020  1.090
 XWV  N01  H011  single    0.890  0.020  1.040

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
 XWV  H101  C10  N09   107.96  3.000
 XWV  H101  C10  C12   106.91  3.000
 XWV  N09   C10  C12   108.96  3.000
 XWV  H101  C10  C11   109.04  3.000
 XWV  N09   C10  C11   111.12  3.000
 XWV  C12   C10  C11   112.66  3.000
 XWV  H152  C15  H151  107.41  3.000
 XWV  H152  C15  N09   110.86  3.000
 XWV  H151  C15  N09   110.35  3.000
 XWV  H152  C15  C14   110.52  3.000
 XWV  H151  C15  C14   107.03  3.000
 XWV  N09   C15  C14   110.56  3.000
 XWV  N28   C17  N16   125.95  3.000
 XWV  N28   C17  C18   116.58  3.000
 XWV  N16   C17  C18   117.45  3.000
 XWV  H201  C20  C19   119.42  3.000
 XWV  H201  C20  C21   120.72  3.000
 XWV  C19   C20  C21   119.86  3.000
 XWV  H211  C21  C22   119.33  3.000
 XWV  H211  C21  C20   120.91  3.000
 XWV  C22   C21  C20   119.76  3.000
 XWV  C27   C22  C23   118.53  3.000
 XWV  C23   C22  C21   120.84  3.000
 XWV  C27   C22  C21   120.62  3.000
 XWV  H241  C24  C25   119.34  3.000
 XWV  H241  C24  C23   120.88  3.000
 XWV  C25   C24  C23   119.79  3.000
 XWV  S02   C03  C06   113.89  3.000
 XWV  S02   C03  C05   115.73  3.000
 XWV  C06   C03  C05   120.65  3.000
 XWV  C05   C03  C04    59.74  3.000
 XWV  S02   C03  C04   116.20  3.000
 XWV  C06   C03  C04   120.29  3.000
 XWV  H042  C04  H041  114.83  3.000
 XWV  H042  C04  C05   117.73  3.000
 XWV  H041  C04  C05   118.89  3.000
 XWV  H042  C04  C03   118.01  3.000
 XWV  H041  C04  C03   116.38  3.000
 XWV  C05   C04  C03    60.25  3.000
 XWV  H051  C05  H052  114.36  3.000
 XWV  H051  C05  C04   118.75  3.000
 XWV  H052  C05  C04   118.06  3.000
 XWV  H051  C05  C03   116.30  3.000
 XWV  H052  C05  C03   118.83  3.000
 XWV  C04   C05  C03    60.02  3.000
 XWV  N28   C06  C07   123.00  3.000
 XWV  C07   C06  C03   120.49  3.000
 XWV  N28   C06  C03   116.51  3.000
 XWV  H071  C07  C08   123.22  3.000
 XWV  H071  C07  C06   119.68  3.000
 XWV  C08   C07  C06   117.09  3.000
 XWV  N16   C08  N09   117.46  3.000
 XWV  N09   C08  C07   123.39  3.000
 XWV  N16   C08  C07   119.15  3.000
 XWV  H111  C11  H113  107.83  3.000
 XWV  H111  C11  H112  108.16  3.000
 XWV  H113  C11  H112  107.88  3.000
 XWV  H111  C11  C10   111.94  3.000
 XWV  H113  C11  C10   110.15  3.000
 XWV  H112  C11  C10   110.75  3.000
 XWV  H122  C12  H121  107.86  3.000
 XWV  H122  C12  O13   110.37  3.000
 XWV  H121  C12  O13   107.75  3.000
 XWV  H122  C12  C10   109.32  3.000
 XWV  H121  C12  C10   109.33  3.000
 XWV  O13   C12  C10   112.10  3.000
 XWV  H142  C14  H141  107.90  3.000
 XWV  H142  C14  O13   110.34  3.000
 XWV  H141  C14  O13   107.97  3.000
 XWV  H142  C14  C15   109.15  3.000
 XWV  H141  C14  C15   109.14  3.000
 XWV  O13   C14  C15   112.24  3.000
 XWV  C23   C18  C19   118.82  3.000
 XWV  C19   C18  C17   118.10  3.000
 XWV  C23   C18  C17   123.08  3.000
 XWV  H191  C19  C18   118.94  3.000
 XWV  H191  C19  C20   118.78  3.000
 XWV  C18   C19  C20   122.27  3.000
 XWV  C18   C23  C24   125.57  3.000
 XWV  C18   C23  C22   118.41  3.000
 XWV  C24   C23  C22   115.97  3.000
 XWV  H251  C25  N26   115.92  3.000
 XWV  H251  C25  C24   119.83  3.000
 XWV  N26   C25  C24   124.25  3.000
 XWV  H271  C27  N26   117.32  3.000
 XWV  H271  C27  C22   118.35  3.000
 XWV  N26   C27  C22   124.32  3.000
 XWV  H291  C29  H292  110.42  3.000
 XWV  H291  C29  H293  110.34  3.000
 XWV  H292  C29  H293  110.49  3.000
 XWV  H291  C29  S02   106.84  3.000
 XWV  H292  C29  S02   108.69  3.000
 XWV  H293  C29  S02   109.99  3.000
 XWV  H011  N01  S02   111.61  3.000
 XWV  C08   N09  C15   121.48  3.000
 XWV  C15   N09  C10   115.31  3.000
 XWV  C08   N09  C10   120.12  3.000
 XWV  C08   N16  C17   118.86  3.000
 XWV  C27   N26  C25   117.12  3.000
 XWV  C06   N28  C17   115.91  3.000
 XWV  C14   O13  C12   109.66  3.000
 XWV  O30   S02  N01   121.53  3.000
 XWV  N01   S02  C29   103.21  3.000
 XWV  O30   S02  C29   109.43  3.000
 XWV  N01   S02  C03   111.97  3.000
 XWV  C29   S02  C03   103.69  3.000
 XWV  O30   S02  C03   105.64  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
 XWV  CONST_01  C22   C23  C18  C17   180.00   0.0  0
 XWV  CONST_02  C24   C23  C18  C17     0.00   0.0  0
 XWV  CONST_03  C20   C19  C18  C17   180.00   0.0  0
 XWV  CONST_04  C07   C08  N16  C17     0.00   0.0  0
 XWV  CONST_05  C07   C06  N28  C17     0.00   0.0  0
 XWV  CONST_06  C27   C22  C21  C20   180.00   0.0  0
 XWV  CONST_07  C23   C22  C21  C20     0.00   0.0  0
 XWV  CONST_08  C23   C18  C19  C20     0.00   0.0  0
 XWV  CONST_09  N26   C27  C22  C21   180.00   0.0  0
 XWV  CONST_10  C24   C23  C22  C21   180.00   0.0  0
 XWV  CONST_11  C18   C23  C22  C21     0.00   0.0  0
 XWV  CONST_12  C18   C19  C20  C21     0.00   0.0  0
 XWV  CONST_13  C25   N26  C27  C22     0.00   0.0  0
 XWV  CONST_14  C19   C20  C21  C22     0.00   0.0  0
 XWV  CONST_15  C25   C24  C23  C22     0.00   0.0  0
 XWV  CONST_16  C19   C18  C23  C22     0.00   0.0  0
 XWV  CONST_17  C27   N26  C25  C24     0.00   0.0  0
 XWV  CONST_18  C27   C22  C23  C24     0.00   0.0  0
 XWV  CONST_19  C19   C18  C23  C24   180.00   0.0  0
 XWV  CONST_20  C18   C17  N28  C06   180.00   0.0  0
 XWV  CONST_21  N16   C17  N28  C06     0.00   0.0  0
 XWV  CONST_22  N16   C08  C07  C06     0.00   0.0  0
 XWV  CONST_23  C18   C17  N16  C08   180.00   0.0  0
 XWV  CONST_24  N28   C17  N16  C08     0.00   0.0  0
 XWV  CONST_25  N28   C06  C07  C08     0.00   0.0  0
 XWV  CONST_26  C27   C22  C23  C18   180.00   0.0  0
 XWV  CONST_27  C25   C24  C23  C18   180.00   0.0  0
 XWV  CONST_30  N26   C27  C22  C23     0.00   0.0  0
 XWV  CONST_31  N26   C25  C24  C23     0.00   0.0  0
 XWV  CONST_34  N09   C08  N16  C17   180.00   0.0  0
 XWV  CONST_35  C03   C06  N28  C17   180.00   0.0  0
 XWV  CONST_36  C08   C07  C06  C03   180.00   0.0  0
 XWV  CONST_37  N09   C08  C07  C06   180.00   0.0  0
 XWV  CONST_38  H191  C19  C18  C17     0.00   0.0  0
 XWV  CONST_39  H271  C27  C22  C21     0.00   0.0  0
 XWV  CONST_40  H201  C20  C21  C22   180.00   0.0  0
 XWV  CONST_41  H241  C24  C23  C22   180.00   0.0  0
 XWV  CONST_42  H071  C07  C06  C03     0.00   0.0  0
 XWV  CONST_43  H211  C21  C20  C19   180.00   0.0  0
 XWV  CONST_44  H251  C25  C24  C23   180.00   0.0  0
 XWV  Var_01    N16   C08  N09  C10   -14.21  30.0  2
 XWV  Var_02    C14   C15  N09  C10    46.97  30.0  1
 XWV  Var_03    N28   C06  C03  C04   -64.78  30.0  2
 XWV  Var_04    C06   C03  C05  C04   109.46  30.0  1
 XWV  Var_05    O13   C14  C15  N09   -52.35  30.0  1
 XWV  Var_06    H052  C05  C04  C03  -108.86  30.0  1
 XWV  Var_07    H141  C14  O13  C12  -179.06  30.0  1
 XWV  Var_08    H121  C12  O13  C14   177.14  30.0  1
 XWV  Var_09    O30   S02  C03  C04  -174.63  30.0  3
 XWV  Var_10    H293  C29  S02  C03   -60.15  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
 XWV  chir_01  C10  C11  C12  N09  positiv
 XWV  chir_02  S02  C29  C03  N01  both
 XWV  chir_03  C03  C05  C04  C06  both

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
 XWV  plan-1  C17   0.020
 XWV  plan-1  C03   0.020
 XWV  plan-1  C06   0.020
 XWV  plan-1  C07   0.020
 XWV  plan-1  C08   0.020
 XWV  plan-1  C18   0.020
 XWV  plan-1  N09   0.020
 XWV  plan-1  N16   0.020
 XWV  plan-1  N28   0.020
 XWV  plan-1  H071  0.020
 XWV  plan-2  C17   0.020
 XWV  plan-2  C20   0.020
 XWV  plan-2  C21   0.020
 XWV  plan-2  C22   0.020
 XWV  plan-2  C24   0.020
 XWV  plan-2  C18   0.020
 XWV  plan-2  C19   0.020
 XWV  plan-2  C23   0.020
 XWV  plan-2  C25   0.020
 XWV  plan-2  C27   0.020
 XWV  plan-2  N26   0.020
 XWV  plan-2  H201  0.020
 XWV  plan-2  H211  0.020
 XWV  plan-2  H241  0.020
 XWV  plan-2  H191  0.020
 XWV  plan-2  H251  0.020
 XWV  plan-2  H271  0.020

