# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 14:46:13 2022
#   Inital geometry file: a 135 line input string
#   Ligand name: N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F
#
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
 CHU  CHU  'N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide'  ligand  51  33  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CHU
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
 CHU  C4   C  CR16  0  -0.392   3.6112   0.1175   1.1413
 CHU  C5   C  CR66  0   0.374   2.4312   0.7676   0.8069
 CHU  C6   C  CR66  0  -0.011   2.3567   1.6899  -0.2330
 CHU  C7   C  CR6   0   0.197   1.0862   2.3377  -0.5031
 CHU  C8   C  CR6   0  -0.194   0.0195   2.0321   0.2772
 CHU  C13  C  CH2   0  -0.603  -1.3567   2.6252   0.1543
 CHU  C20  C  CR16  0  -0.001   6.4770  -2.4899  -1.7074
 CHU  C22  C  CR6   0   0.395  -3.4488   1.2189   0.3428
 CHU  C26  C  CR16  0  -0.364  -2.1815   1.0466  -1.6363
 CHU  C1   C  CR6   0   0.363   4.7460   0.4136   0.4175
 CHU  C2   C  CR16  0  -0.285   4.7188   1.3267  -0.6332
 CHU  C3   C  CR16  0  -0.331   3.5327   1.9521  -0.9482
 CHU  C9   C  CR6   0   0.562   0.1378   1.0450   1.3428
 CHU  O10  O  O     0  -0.462   1.3428   0.4642   1.5437
 CHU  O11  O  O     0  -0.416  -0.7637   0.7004   2.0651
 CHU  C12  C  CH3   0  -0.769   1.0392   3.3167  -1.6307
 CHU  C14  C  CR6   0   0.065  -2.3456   1.6182  -0.3708
 CHU  O15  O  O2    0  -0.495   5.9299  -0.1543   0.8131
 CHU  C16  C  CR6   0   0.581   6.5071  -1.0971   0.0482
 CHU  N17  N  N     0  -0.422   7.6992  -1.4642   0.4793
 CHU  C18  C  CR16  0  -0.014   8.3051  -2.4019  -0.2357
 CHU  C19  C  CR16  0  -0.361   7.7308  -2.9623  -1.3659
 CHU  N21  N  N     0  -0.438   5.8542  -1.5540  -0.9987
 CHU  C23  C  CR6   0   0.423  -4.3403   0.2788  -0.1822
 CHU  N24  N  N     0  -0.467  -4.1665  -0.2484  -1.3766
 CHU  C25  C  CR16  0  -0.059  -3.1088   0.1352  -2.0901
 CHU  N27  N  NC1   0  -0.870  -5.4274  -0.1283   0.5661
 CHU  S28  S  S     0   1.525  -6.6268  -1.1355  -0.0061
 CHU  N29  N  NC1   0  -0.707  -5.9259  -2.5345  -0.4700
 CHU  C30  C  CH3   0  -0.536  -5.1456  -3.2749   0.5135
 CHU  O31  O  OS    0  -0.660  -7.4299  -1.3932   1.1703
 CHU  O32  O  OS    0  -0.644  -7.2218  -0.5503  -1.1857
 CHU  H1   H  HCR6  0   0.298   3.6358  -0.5918   1.9586
 CHU  H2   H  HCH2  0   0.297  -1.6715   3.0093   1.1239
 CHU  H3   H  HCH2  0   0.298  -1.3531   3.4809  -0.5193
 CHU  H4   H  HCR6  0   0.287   5.9490  -2.8733  -2.5724
 CHU  H5   H  HCR6  0   0.272  -1.3366   1.3179  -2.2555
 CHU  H6   H  HCR6  0   0.284   5.6194   1.5537  -1.1879
 CHU  H7   H  HCR6  0   0.281   3.5245   2.6638  -1.7611
 CHU  H8   H  HCH3  0   0.275   1.7393   4.1347  -1.4544
 CHU  H9   H  HCH3  0   0.271   1.3368   2.8372  -2.5646
 CHU  H10  H  HCH3  0   0.271   0.0561   3.7497  -1.7806
 CHU  H11  H  HCR6  0   0.288   9.2843  -2.7149   0.1067
 CHU  H12  H  HCR6  0   0.287   8.2328  -3.7229  -1.9440
 CHU  H13  H  HCR6  0   0.273  -3.0035  -0.3153  -3.0691
 CHU  H14  H  HNC1  0   0.441  -5.5144   0.1542   1.5327
 CHU  H15  H  HNC1  0   0.419  -5.4489  -2.4156  -1.3580
 CHU  H16  H  HCH3  0   0.271  -4.8521  -4.2153   0.0549
 CHU  H17  H  HCH3  0   0.242  -4.2445  -2.7470   0.8323
 CHU  H18  H  HCH3  0   0.261  -5.7547  -3.5009   1.3848
 CHU  F33  F  F     0  -0.300  -3.7098   1.7183   1.5590

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
 CHU  C2   C3   aromatic  1.377  0.020  1.377
 CHU  C2   C1   aromatic  1.392  0.020  1.392
 CHU  O15  C1   single    1.371  0.020  1.371
 CHU  O15  C16  single    1.344  0.020  1.344
 CHU  C3   C6   aromatic  1.401  0.020  1.401
 CHU  N21  C16  aromatic  1.316  0.020  1.316
 CHU  N21  C20  aromatic  1.329  0.020  1.329
 CHU  C1   C4   aromatic  1.378  0.020  1.378
 CHU  C16  N17  aromatic  1.320  0.020  1.320
 CHU  C12  C7   single    1.494  0.020  1.494
 CHU  C20  C19  aromatic  1.383  0.020  1.383
 CHU  C6   C7   single    1.451  0.020  1.451
 CHU  C6   C5   aromatic  1.392  0.020  1.392
 CHU  C4   C5   aromatic  1.388  0.020  1.388
 CHU  C7   C8   double    1.357  0.020  1.357
 CHU  C5   O10  single    1.349  0.020  1.349
 CHU  N17  C18  aromatic  1.326  0.020  1.326
 CHU  C19  C18  aromatic  1.386  0.020  1.386
 CHU  C8   C13  single    1.504  0.020  1.504
 CHU  C8   C9   single    1.457  0.020  1.457
 CHU  O10  C9   single    1.353  0.020  1.353
 CHU  C13  C14  single    1.506  0.020  1.506
 CHU  C9   O11  double    1.206  0.020  1.206
 CHU  F33  C22  single    1.340  0.020  1.340
 CHU  C14  C22  aromatic  1.373  0.020  1.373
 CHU  C14  C26  aromatic  1.398  0.020  1.398
 CHU  C22  C23  aromatic  1.398  0.020  1.398
 CHU  C26  C25  aromatic  1.377  0.020  1.377
 CHU  C23  N27  single    1.381  0.020  1.381
 CHU  C23  N24  aromatic  1.317  0.020  1.317
 CHU  N27  S28  single    1.668  0.020  1.668
 CHU  C25  N24  aromatic  1.332  0.020  1.332
 CHU  C30  N29  single    1.458  0.020  1.458
 CHU  N29  S28  single    1.632  0.020  1.632
 CHU  O31  S28  double    1.447  0.020  1.447
 CHU  S28  O32  double    1.445  0.020  1.445
 CHU  C4   H1   single    0.930  0.020  1.080
 CHU  C13  H2   single    0.970  0.020  1.090
 CHU  C13  H3   single    0.970  0.020  1.090
 CHU  C20  H4   single    0.930  0.020  1.080
 CHU  C26  H5   single    0.930  0.020  1.080
 CHU  C2   H6   single    0.930  0.020  1.080
 CHU  C3   H7   single    0.930  0.020  1.080
 CHU  C12  H8   single    0.970  0.020  1.090
 CHU  C12  H9   single    0.970  0.020  1.090
 CHU  C12  H10  single    0.970  0.020  1.090
 CHU  C18  H11  single    0.930  0.020  1.080
 CHU  C19  H12  single    0.930  0.020  1.080
 CHU  C25  H13  single    0.930  0.020  1.080
 CHU  N27  H14  single    0.860  0.020  1.020
 CHU  N29  H15  single    0.890  0.020  1.040
 CHU  C30  H16  single    0.970  0.020  1.090
 CHU  C30  H17  single    0.970  0.020  1.090
 CHU  C30  H18  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
 CHU  H1   C4   C1   121.24  3.000
 CHU  H1   C4   C5   120.54  3.000
 CHU  C1   C4   C5   118.22  3.000
 CHU  O10  C5   C6   120.92  3.000
 CHU  O10  C5   C4   116.68  3.000
 CHU  C6   C5   C4   122.40  3.000
 CHU  C3   C6   C7   123.79  3.000
 CHU  C7   C6   C5   118.79  3.000
 CHU  C3   C6   C5   117.41  3.000
 CHU  C12  C7   C8   123.85  3.000
 CHU  C8   C7   C6   118.73  3.000
 CHU  C12  C7   C6   117.41  3.000
 CHU  C9   C8   C13  113.66  3.000
 CHU  C9   C8   C7   120.62  3.000
 CHU  C13  C8   C7   125.72  3.000
 CHU  H3   C13  H2   105.93  3.000
 CHU  H3   C13  C14  108.18  3.000
 CHU  H2   C13  C14  110.88  3.000
 CHU  H3   C13  C8   110.95  3.000
 CHU  H2   C13  C8   109.32  3.000
 CHU  C14  C13  C8   111.46  3.000
 CHU  H4   C20  N21  116.52  3.000
 CHU  H4   C20  C19  121.21  3.000
 CHU  N21  C20  C19  122.27  3.000
 CHU  F33  C22  C23  117.85  3.000
 CHU  C23  C22  C14  120.85  3.000
 CHU  F33  C22  C14  121.30  3.000
 CHU  H5   C26  C25  120.21  3.000
 CHU  H5   C26  C14  120.47  3.000
 CHU  C25  C26  C14  119.33  3.000
 CHU  O15  C1   C2   120.41  3.000
 CHU  O15  C1   C4   118.06  3.000
 CHU  C2   C1   C4   121.41  3.000
 CHU  H6   C2   C3   120.29  3.000
 CHU  H6   C2   C1   120.55  3.000
 CHU  C3   C2   C1   119.15  3.000
 CHU  H7   C3   C2   118.53  3.000
 CHU  H7   C3   C6   120.06  3.000
 CHU  C2   C3   C6   121.40  3.000
 CHU  O11  C9   O10  117.03  3.000
 CHU  O11  C9   C8   124.82  3.000
 CHU  O10  C9   C8   118.15  3.000
 CHU  C9   O10  C5   122.76  3.000
 CHU  H10  C12  H9   107.72  3.000
 CHU  H10  C12  H8   107.74  3.000
 CHU  H9   C12  H8   107.02  3.000
 CHU  H10  C12  C7   113.23  3.000
 CHU  H9   C12  C7   110.46  3.000
 CHU  H8   C12  C7   110.43  3.000
 CHU  C26  C14  C22  116.47  3.000
 CHU  C26  C14  C13  120.79  3.000
 CHU  C22  C14  C13  122.74  3.000
 CHU  C16  O15  C1   119.80  3.000
 CHU  N21  C16  N17  127.70  3.000
 CHU  N17  C16  O15  113.40  3.000
 CHU  N21  C16  O15  118.90  3.000
 CHU  C18  N17  C16  115.68  3.000
 CHU  H11  C18  C19  121.02  3.000
 CHU  H11  C18  N17  116.55  3.000
 CHU  C19  C18  N17  122.44  3.000
 CHU  H12  C19  C18  121.93  3.000
 CHU  H12  C19  C20  122.03  3.000
 CHU  C18  C19  C20  116.04  3.000
 CHU  C16  N21  C20  115.87  3.000
 CHU  N27  C23  N24  118.50  3.000
 CHU  N24  C23  C22  121.71  3.000
 CHU  N27  C23  C22  119.78  3.000
 CHU  C25  N24  C23  118.37  3.000
 CHU  H13  C25  N24  116.21  3.000
 CHU  H13  C25  C26  120.52  3.000
 CHU  N24  C25  C26  123.27  3.000
 CHU  H14  N27  S28  115.78  3.000
 CHU  H14  N27  C23  120.23  3.000
 CHU  S28  N27  C23  123.94  3.000
 CHU  O32  S28  O31  120.47  3.000
 CHU  O32  S28  N29  106.97  3.000
 CHU  O31  S28  N29  108.47  3.000
 CHU  O32  S28  N27  109.37  3.000
 CHU  O31  S28  N27  103.17  3.000
 CHU  N29  S28  N27  107.84  3.000
 CHU  H15  N29  C30  113.46  3.000
 CHU  H15  N29  S28  110.50  3.000
 CHU  C30  N29  S28  118.26  3.000
 CHU  H18  C30  H17  109.20  3.000
 CHU  H18  C30  H16  108.05  3.000
 CHU  H17  C30  H16  108.59  3.000
 CHU  H18  C30  N29  110.27  3.000
 CHU  H17  C30  N29  113.16  3.000
 CHU  H16  C30  N29  107.42  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
 CHU  CONST_01  C3   C2   C1   C4     0.00   0.0  0
 CHU  CONST_02  C3   C6   C5   C4     0.00   0.0  0
 CHU  CONST_03  C2   C3   C6   C5     0.00   0.0  0
 CHU  CONST_04  C2   C1   C4   C5     0.00   0.0  0
 CHU  CONST_05  C1   C2   C3   C6     0.00   0.0  0
 CHU  CONST_06  C1   C4   C5   C6     0.00   0.0  0
 CHU  CONST_07  N17  C16  N21  C20    0.00   0.0  0
 CHU  CONST_08  N17  C18  C19  C20    0.00   0.0  0
 CHU  CONST_09  C25  C26  C14  C22    0.00   0.0  0
 CHU  CONST_10  C25  N24  C23  C22    0.00   0.0  0
 CHU  CONST_11  C23  C22  C14  C26    0.00   0.0  0
 CHU  CONST_12  C23  N24  C25  C26    0.00   0.0  0
 CHU  CONST_13  N24  C23  C22  C14    0.00   0.0  0
 CHU  CONST_14  N24  C25  C26  C14    0.00   0.0  0
 CHU  CONST_15  C19  C20  N21  C16    0.00   0.0  0
 CHU  CONST_16  C19  C18  N17  C16    0.00   0.0  0
 CHU  CONST_17  N21  C16  N17  C18    0.00   0.0  0
 CHU  CONST_18  N21  C20  C19  C18    0.00   0.0  0
 CHU  CONST_19  O15  C1   C4   C5   180.00   0.0  0
 CHU  CONST_20  C23  C22  C14  C13  180.00   0.0  0
 CHU  CONST_21  C25  C26  C14  C13  180.00   0.0  0
 CHU  CONST_22  O15  C16  N21  C20  180.00   0.0  0
 CHU  CONST_23  F33  C22  C14  C26  180.00   0.0  0
 CHU  CONST_24  O15  C1   C2   C3   180.00   0.0  0
 CHU  CONST_25  N27  C23  C22  C14  180.00   0.0  0
 CHU  CONST_26  C18  N17  C16  O15  180.00   0.0  0
 CHU  CONST_27  F33  C22  C23  N24  180.00   0.0  0
 CHU  CONST_28  N27  C23  N24  C25  180.00   0.0  0
 CHU  CONST_29  H6   C2   C1   C4   180.00   0.0  0
 CHU  CONST_30  H7   C3   C6   C5   180.00   0.0  0
 CHU  CONST_31  H1   C4   C5   C6   180.00   0.0  0
 CHU  CONST_32  H11  C18  C19  C20  180.00   0.0  0
 CHU  CONST_33  H5   C26  C14  C22  180.00   0.0  0
 CHU  CONST_34  H13  C25  C26  C14  180.00   0.0  0
 CHU  CONST_35  H4   C20  N21  C16  180.00   0.0  0
 CHU  CONST_36  H12  C19  C18  N17  180.00   0.0  0
 CHU  CONST_37  S28  N27  C23  C22  180.00   0.0  0
 CHU  CONST_38  S28  N27  C23  N24    0.00   0.0  0
 CHU  CONST_39  H14  N27  C23  C22    0.00   0.0  0
 CHU  Var_01    C8   C7   C6   C5     0.71  30.0  1
 CHU  Var_02    C8   C9   O10  C5     0.41  30.0  1
 CHU  Var_03    C9   C8   C7   C6    -1.66  30.0  1
 CHU  Var_04    O10  C9   C8   C7     1.15  30.0  1
 CHU  Var_05    C14  C13  C8   C7   109.56  30.0  3
 CHU  Var_06    C22  C14  C13  C8   119.06  30.0  2
 CHU  Var_07    N21  C16  O15  C1    -6.85  30.0  2
 CHU  Var_08    H8   C12  C7   C6   -59.84  30.0  3
 CHU  Var_09    N29  S28  N27  C23   58.68  30.0  3
 CHU  Var_10    C30  N29  S28  N27   57.14  30.0  1
 CHU  Var_11    H16  C30  N29  S28  174.15  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
 CHU  plan-1  C13  0.020
 CHU  plan-1  C22  0.020
 CHU  plan-1  C26  0.020
 CHU  plan-1  C14  0.020
 CHU  plan-1  C23  0.020
 CHU  plan-1  N24  0.020
 CHU  plan-1  C25  0.020
 CHU  plan-1  N27  0.020
 CHU  plan-1  H5   0.020
 CHU  plan-1  H13  0.020
 CHU  plan-1  F33  0.020
 CHU  plan-2  C20  0.020
 CHU  plan-2  O15  0.020
 CHU  plan-2  C16  0.020
 CHU  plan-2  N17  0.020
 CHU  plan-2  C18  0.020
 CHU  plan-2  C19  0.020
 CHU  plan-2  N21  0.020
 CHU  plan-2  H4   0.020
 CHU  plan-2  H11  0.020
 CHU  plan-2  H12  0.020
 CHU  plan-3  C4   0.020
 CHU  plan-3  C5   0.020
 CHU  plan-3  C6   0.020
 CHU  plan-3  C7   0.020
 CHU  plan-3  C1   0.020
 CHU  plan-3  C2   0.020
 CHU  plan-3  C3   0.020
 CHU  plan-3  O10  0.020
 CHU  plan-3  O15  0.020
 CHU  plan-3  H1   0.020
 CHU  plan-3  H6   0.020
 CHU  plan-3  H7   0.020
 CHU  plan-4  C23  0.020
 CHU  plan-4  N27  0.020
 CHU  plan-4  S28  0.020
 CHU  plan-4  H14  0.020
 CHU  plan-5  C8   0.020
 CHU  plan-5  C9   0.020
 CHU  plan-5  O10  0.020
 CHU  plan-5  O11  0.020

