# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:38:22 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1
#
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
 CV4  CV4  N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide  ligand  45  29  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CV4
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
 CV4  C10  C  CR6   0   0.395  -3.3280   0.4399   0.0659
 CV4  C13  C  CR16  0  -0.531   0.2211  -0.6669   0.1264
 CV4  C17  C  CR16  0  -0.354   4.7504  -1.9149   0.2512
 CV4  C20  C  CR16  0  -0.273   5.9327   0.5566  -0.0759
 CV4  C21  C  CR16  0  -0.301   4.5495   0.4641  -0.0411
 CV4  C22  C  CT    0   1.050   8.2195  -0.4903   0.0038
 CV4  C01  C  CH3   0  -0.527  -7.9245  -0.6266   2.0155
 CV4  N02  N  NC1   0  -0.708  -7.5235  -1.4826   0.9069
 CV4  S03  S  S     0   1.371  -7.1257  -0.7830  -0.5255
 CV4  O04  O  OS    0  -0.657  -6.7206  -1.8626  -1.4103
 CV4  O05  O  OS    0  -0.655  -8.2298   0.0863  -0.8953
 CV4  C06  C  CR6   0  -0.189  -5.7126   0.2482  -0.2185
 CV4  C07  C  CR16  0  -0.259  -5.8950   1.5982   0.0431
 CV4  C08  C  CR16  0  -0.236  -4.7689   2.3591   0.3178
 CV4  C09  C  CR16  0  -0.292  -3.5001   1.8024   0.3345
 CV4  N11  N  NH1   0  -0.786  -2.1104  -0.2270   0.0808
 CV4  C12  C  CR6   0   0.583  -0.8315   0.2437   0.0809
 CV4  C14  C  CR6   0   0.588   1.5108  -0.1421   0.1099
 CV4  N15  N  NH1   0  -0.782   2.5687  -1.0014   0.1628
 CV4  C16  C  CR6   0   0.379   3.9353  -0.7800   0.1230
 CV4  C18  C  CR16  0  -0.254   6.1233  -1.8118   0.2168
 CV4  C19  C  CR6   0  -0.221   6.7320  -0.5688   0.0532
 CV4  F23  F  F     0  -0.318   8.7198  -1.1026  -1.0832
 CV4  F24  F  F     0  -0.304   8.6722   0.7674  -0.0191
 CV4  F25  F  F     0  -0.317   8.7894  -1.0914   1.0609
 CV4  N26  N  N     0  -0.489   1.7277   1.1750   0.0505
 CV4  C27  C  CR16  0   0.093   0.6525   1.9382   0.0144
 CV4  N28  N  N     0  -0.487  -0.6107   1.5609   0.0271
 CV4  C29  C  CR16  0  -0.355  -4.4570  -0.3350  -0.2135
 CV4  H1   H  HCR6  0   0.291   0.0475  -1.7343   0.1730
 CV4  H2   H  HCR6  0   0.278   4.2973  -2.8903   0.3842
 CV4  H3   H  HCR6  0   0.269   6.3697   1.5371  -0.2081
 CV4  H4   H  HCR6  0   0.296   3.9550   1.3565  -0.1402
 CV4  H5   H  HCH3  0   0.271  -8.1906  -1.2728   2.8480
 CV4  H6   H  HCH3  0   0.238  -7.1363   0.0546   2.3463
 CV4  H7   H  HCH3  0   0.259  -8.8037  -0.0485   1.7429
 CV4  H8   H  HNC1  0   0.416  -6.8715  -2.2152   1.1642
 CV4  H9   H  HCR6  0   0.282  -6.8761   2.0504   0.0292
 CV4  H10  H  HCR6  0   0.273  -4.8789   3.4153   0.5245
 CV4  H11  H  HCR6  0   0.294  -2.6474   2.4249   0.5475
 CV4  H12  H  HNH1  0   0.421  -2.1849  -1.2322   0.0423
 CV4  H13  H  HNH1  0   0.420   2.3097  -1.9730   0.2459
 CV4  H14  H  HCR6  0   0.275   6.7141  -2.7128   0.3228
 CV4  H15  H  HCR6  0   0.259   0.8297   3.0077  -0.0314
 CV4  H16  H  HCR6  0   0.295  -4.3409  -1.3900  -0.4318

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
 CV4  C08  C07  aromatic  1.387  0.020  1.387
 CV4  C08  C09  aromatic  1.386  0.020  1.386
 CV4  C07  C06  aromatic  1.387  0.020  1.387
 CV4  C09  C10  aromatic  1.399  0.020  1.399
 CV4  C01  N02  single    1.457  0.020  1.457
 CV4  O04  S03  double    1.454  0.020  1.454
 CV4  C06  S03  single    1.776  0.020  1.776
 CV4  C06  C29  aromatic  1.384  0.020  1.384
 CV4  C10  C29  aromatic  1.398  0.020  1.398
 CV4  C10  N11  single    1.388  0.020  1.388
 CV4  S03  N02  single    1.643  0.020  1.643
 CV4  S03  O05  double    1.453  0.020  1.453
 CV4  F24  C22  single    1.337  0.020  1.337
 CV4  N11  C12  single    1.363  0.020  1.363
 CV4  C18  C17  aromatic  1.377  0.020  1.377
 CV4  C18  C19  aromatic  1.394  0.020  1.394
 CV4  F25  C22  single    1.343  0.020  1.343
 CV4  C12  C13  aromatic  1.393  0.020  1.393
 CV4  C12  N28  aromatic  1.337  0.020  1.337
 CV4  C22  C19  single    1.490  0.020  1.490
 CV4  C22  F23  single    1.344  0.020  1.344
 CV4  C17  C16  aromatic  1.403  0.020  1.403
 CV4  C13  C14  aromatic  1.392  0.020  1.392
 CV4  C19  C20  aromatic  1.386  0.020  1.386
 CV4  N28  C27  aromatic  1.318  0.020  1.318
 CV4  C16  N15  single    1.385  0.020  1.385
 CV4  C16  C21  aromatic  1.397  0.020  1.397
 CV4  C14  N15  single    1.364  0.020  1.364
 CV4  C14  N26  aromatic  1.336  0.020  1.336
 CV4  C27  N26  aromatic  1.319  0.020  1.319
 CV4  C20  C21  aromatic  1.387  0.020  1.387
 CV4  C13  H1   single    0.930  0.020  1.080
 CV4  C17  H2   single    0.930  0.020  1.080
 CV4  C20  H3   single    0.930  0.020  1.080
 CV4  C21  H4   single    0.930  0.020  1.080
 CV4  C01  H5   single    0.970  0.020  1.090
 CV4  C01  H6   single    0.970  0.020  1.090
 CV4  C01  H7   single    0.970  0.020  1.090
 CV4  N02  H8   single    0.890  0.020  1.040
 CV4  C07  H9   single    0.930  0.020  1.080
 CV4  C08  H10  single    0.930  0.020  1.080
 CV4  C09  H11  single    0.930  0.020  1.080
 CV4  N11  H12  single    0.860  0.020  1.020
 CV4  N15  H13  single    0.860  0.020  1.020
 CV4  C18  H14  single    0.930  0.020  1.080
 CV4  C27  H15  single    0.930  0.020  1.080
 CV4  C29  H16  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
 CV4  C29  C10  N11  116.38  3.000
 CV4  N11  C10  C09  124.99  3.000
 CV4  C29  C10  C09  118.61  3.000
 CV4  H1   C13  C14  121.38  3.000
 CV4  H1   C13  C12  121.66  3.000
 CV4  C14  C13  C12  116.95  3.000
 CV4  H2   C17  C18  119.16  3.000
 CV4  H2   C17  C16  119.76  3.000
 CV4  C18  C17  C16  121.08  3.000
 CV4  H3   C20  C19  120.95  3.000
 CV4  H3   C20  C21  117.81  3.000
 CV4  C19  C20  C21  121.24  3.000
 CV4  H4   C21  C16  120.40  3.000
 CV4  H4   C21  C20  119.54  3.000
 CV4  C16  C21  C20  120.05  3.000
 CV4  F25  C22  F24  106.91  3.000
 CV4  F25  C22  F23  105.95  3.000
 CV4  F24  C22  F23  106.78  3.000
 CV4  F23  C22  C19  111.98  3.000
 CV4  F25  C22  C19  111.95  3.000
 CV4  F24  C22  C19  112.84  3.000
 CV4  H7   C01  H6   109.12  3.000
 CV4  H7   C01  H5   108.08  3.000
 CV4  H6   C01  H5   108.38  3.000
 CV4  H7   C01  N02  110.14  3.000
 CV4  H6   C01  N02  113.45  3.000
 CV4  H5   C01  N02  107.52  3.000
 CV4  H8   N02  S03  111.91  3.000
 CV4  H8   N02  C01  114.10  3.000
 CV4  S03  N02  C01  118.68  3.000
 CV4  C06  S03  O05  107.53  3.000
 CV4  O05  S03  O04  120.08  3.000
 CV4  C06  S03  O04  108.34  3.000
 CV4  O05  S03  N02  107.01  3.000
 CV4  C06  S03  N02  106.81  3.000
 CV4  O04  S03  N02  106.38  3.000
 CV4  C29  C06  C07  121.91  3.000
 CV4  C29  C06  S03  118.53  3.000
 CV4  C07  C06  S03  119.54  3.000
 CV4  H9   C07  C08  120.68  3.000
 CV4  H9   C07  C06  121.63  3.000
 CV4  C08  C07  C06  117.69  3.000
 CV4  H10  C08  C09  118.88  3.000
 CV4  H10  C08  C07  119.42  3.000
 CV4  C09  C08  C07  121.70  3.000
 CV4  H11  C09  C08  119.68  3.000
 CV4  H11  C09  C10  120.22  3.000
 CV4  C08  C09  C10  120.10  3.000
 CV4  H12  N11  C12  114.43  3.000
 CV4  H12  N11  C10  114.42  3.000
 CV4  C12  N11  C10  131.08  3.000
 CV4  N28  C12  N11  119.70  3.000
 CV4  N28  C12  C13  121.39  3.000
 CV4  N11  C12  C13  118.91  3.000
 CV4  N26  C14  N15  119.79  3.000
 CV4  N26  C14  C13  121.49  3.000
 CV4  N15  C14  C13  118.72  3.000
 CV4  H13  N15  C16  114.18  3.000
 CV4  H13  N15  C14  114.25  3.000
 CV4  C16  N15  C14  131.57  3.000
 CV4  N15  C16  C21  125.41  3.000
 CV4  C21  C16  C17  118.40  3.000
 CV4  N15  C16  C17  116.18  3.000
 CV4  H14  C18  C19  121.03  3.000
 CV4  H14  C18  C17  118.63  3.000
 CV4  C19  C18  C17  120.34  3.000
 CV4  C18  C19  C22  119.13  3.000
 CV4  C22  C19  C20  121.98  3.000
 CV4  C18  C19  C20  118.89  3.000
 CV4  C27  N26  C14  116.06  3.000
 CV4  H15  C27  N28  116.04  3.000
 CV4  H15  C27  N26  116.00  3.000
 CV4  N28  C27  N26  127.96  3.000
 CV4  C27  N28  C12  116.15  3.000
 CV4  H16  C29  C06  120.43  3.000
 CV4  H16  C29  C10  119.57  3.000
 CV4  C06  C29  C10  119.99  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
 CV4  CONST_01  C07  C08  C09  C10    0.00   0.0  0
 CV4  CONST_02  C07  C06  C29  C10    0.00   0.0  0
 CV4  CONST_03  C27  N28  C12  C13    0.00   0.0  0
 CV4  CONST_04  C27  N26  C14  C13    0.00   0.0  0
 CV4  CONST_05  C20  C19  C18  C17    0.00   0.0  0
 CV4  CONST_06  C20  C21  C16  C17    0.00   0.0  0
 CV4  CONST_07  C18  C17  C16  C21    0.00   0.0  0
 CV4  CONST_08  C18  C19  C20  C21    0.00   0.0  0
 CV4  CONST_09  C09  C08  C07  C06    0.00   0.0  0
 CV4  CONST_10  C09  C10  C29  C06    0.00   0.0  0
 CV4  CONST_11  C29  C06  C07  C08    0.00   0.0  0
 CV4  CONST_12  C29  C10  C09  C08    0.00   0.0  0
 CV4  CONST_13  N26  C14  C13  C12    0.00   0.0  0
 CV4  CONST_14  N26  C27  N28  C12    0.00   0.0  0
 CV4  CONST_15  N28  C12  C13  C14    0.00   0.0  0
 CV4  CONST_16  N28  C27  N26  C14    0.00   0.0  0
 CV4  CONST_17  C19  C18  C17  C16    0.00   0.0  0
 CV4  CONST_18  C19  C20  C21  C16    0.00   0.0  0
 CV4  CONST_19  S03  C06  C29  C10  180.00   0.0  0
 CV4  CONST_20  C22  C19  C18  C17  180.00   0.0  0
 CV4  CONST_21  N15  C16  C21  C20  180.00   0.0  0
 CV4  CONST_22  C22  C19  C20  C21  180.00   0.0  0
 CV4  CONST_23  C08  C07  C06  S03  180.00   0.0  0
 CV4  CONST_24  N11  C10  C29  C06  180.00   0.0  0
 CV4  CONST_25  N11  C10  C09  C08  180.00   0.0  0
 CV4  CONST_26  C14  C13  C12  N11  180.00   0.0  0
 CV4  CONST_27  C27  N28  C12  N11  180.00   0.0  0
 CV4  CONST_28  N15  C14  C13  C12  180.00   0.0  0
 CV4  CONST_29  C18  C17  C16  N15  180.00   0.0  0
 CV4  CONST_30  C27  N26  C14  N15  180.00   0.0  0
 CV4  CONST_31  H10  C08  C09  C10  180.00   0.0  0
 CV4  CONST_32  H4   C21  C16  C17  180.00   0.0  0
 CV4  CONST_33  H14  C18  C19  C20  180.00   0.0  0
 CV4  CONST_34  H2   C17  C16  C21  180.00   0.0  0
 CV4  CONST_35  H11  C09  C08  C07  180.00   0.0  0
 CV4  CONST_36  H16  C29  C06  C07  180.00   0.0  0
 CV4  CONST_37  H9   C07  C08  C09  180.00   0.0  0
 CV4  CONST_38  H15  C27  N28  C12  180.00   0.0  0
 CV4  CONST_39  H3   C20  C21  C16  180.00   0.0  0
 CV4  CONST_40  H1   C13  C14  N26  180.00   0.0  0
 CV4  Var_01    C13  C12  N11  C10  178.67  30.0  2
 CV4  Var_02    C16  N15  C14  C13  177.82  30.0  2
 CV4  Var_03    C14  N15  C16  C17  177.77  30.0  2
 CV4  Var_04    C12  N11  C10  C09  -14.52  30.0  2
 CV4  Var_05    F24  C22  C19  C20    7.23  30.0  2
 CV4  Var_06    C07  C06  S03  N02  -95.21  30.0  2
 CV4  Var_07    C06  S03  N02  C01   62.14  30.0  1
 CV4  Var_08    H5   C01  N02  S03  177.32  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
 CV4  plan-1  C10  0.020
 CV4  plan-1  S03  0.020
 CV4  plan-1  C06  0.020
 CV4  plan-1  C07  0.020
 CV4  plan-1  C08  0.020
 CV4  plan-1  C09  0.020
 CV4  plan-1  N11  0.020
 CV4  plan-1  C29  0.020
 CV4  plan-1  H9   0.020
 CV4  plan-1  H10  0.020
 CV4  plan-1  H11  0.020
 CV4  plan-1  H16  0.020
 CV4  plan-2  C13  0.020
 CV4  plan-2  N11  0.020
 CV4  plan-2  C12  0.020
 CV4  plan-2  C14  0.020
 CV4  plan-2  N15  0.020
 CV4  plan-2  N26  0.020
 CV4  plan-2  C27  0.020
 CV4  plan-2  N28  0.020
 CV4  plan-2  H1   0.020
 CV4  plan-2  H15  0.020
 CV4  plan-3  C17  0.020
 CV4  plan-3  C20  0.020
 CV4  plan-3  C21  0.020
 CV4  plan-3  C22  0.020
 CV4  plan-3  N15  0.020
 CV4  plan-3  C16  0.020
 CV4  plan-3  C18  0.020
 CV4  plan-3  C19  0.020
 CV4  plan-3  H2   0.020
 CV4  plan-3  H3   0.020
 CV4  plan-3  H4   0.020
 CV4  plan-3  H14  0.020

