# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 01:15:21 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: ~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3
#
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
 6QE  6QE  ~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide  ligand  53  31  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6QE
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
 6QE  C1   C  CH3   0  -0.752  -1.3301   5.2847   0.8574
 6QE  C2   C  CR5   0   0.254  -2.1968   4.1737   0.3860
 6QE  O4   O  O     0  -0.339  -3.9874   3.0896  -0.0388
 6QE  C8   C  CR6   0   0.263  -3.5853  -1.2529  -0.1880
 6QE  C9   C  CR16  0  -0.377  -3.8588  -1.7691  -1.4500
 6QE  C10  C  CR16  0  -0.240  -4.0551  -3.1357  -1.6109
 6QE  C11  C  CR16  0  -0.425  -3.9815  -4.0071  -0.5374
 6QE  C12  C  CR6   0   0.402  -3.7045  -3.4835   0.7116
 6QE  C14  C  CR6   0   0.322  -3.5055  -2.1312   0.8914
 6QE  C16  C  CR5   0  -0.154  -1.7975   2.9141  -0.1577
 6QE  C19  C  CR16  0  -0.257   1.1886   0.6342  -0.1460
 6QE  C20  C  CR6   0   0.099   2.1603   1.4196  -0.7597
 6QE  C21  C  CH2   0  -0.360   3.5505   0.8850  -0.9737
 6QE  C27  C  CH3   0  -0.661   3.5321  -2.2526   1.7755
 6QE  C30  C  CR16  0  -0.291   1.8176   2.7012  -1.1714
 6QE  C31  C  CR16  0  -0.295   0.5321   3.1893  -0.9825
 6QE  N3   N  N     0  -0.165  -3.4935   4.2560   0.4526
 6QE  C5   C  CR5   0   0.440  -2.9799   2.2933  -0.3990
 6QE  C6   C  CH2   0  -0.324  -3.3138   0.9663  -0.9706
 6QE  O7   O  O2    0  -0.470  -3.3793   0.0427   0.1057
 6QE  F13  F  F     0  -0.305  -3.6171  -4.2853   1.7771
 6QE  F15  F  F     0  -0.301  -3.2290  -1.6524   2.1077
 6QE  C17  C  CR6   0   0.019  -0.4409   2.4050  -0.3671
 6QE  C18  C  CR16  0  -0.304  -0.0919   1.1182   0.0522
 6QE  N22  N  NC1   0  -0.737   4.1329   0.4829   0.3011
 6QE  S23  S  S     0   1.399   5.2939  -0.6877   0.3570
 6QE  O24  O  OS    0  -0.663   6.0394  -0.7427  -0.8968
 6QE  O25  O  OS    0  -0.669   6.0266  -0.4663   1.5973
 6QE  C26  C  CT    0  -0.246   4.3515  -2.1797   0.5136
 6QE  C28  C  CH2   0  -0.471   3.8521  -2.8075  -0.7550
 6QE  C29  C  CH2   0  -0.464   5.0036  -3.4182  -0.0268
 6QE  H1   H  HCH3  0   0.261  -0.5205   4.9018   1.4779
 6QE  H2   H  HCH3  0   0.264  -0.8756   5.8106   0.0179
 6QE  H3   H  HCH3  0   0.269  -1.9039   6.0057   1.4357
 6QE  H4   H  HCR6  0   0.301  -3.9254  -1.1222  -2.3134
 6QE  H5   H  HCR6  0   0.278  -4.2699  -3.5231  -2.5969
 6QE  H6   H  HCR6  0   0.291  -4.1331  -5.0707  -0.6589
 6QE  H7   H  HCR6  0   0.255   1.4355  -0.3651   0.1905
 6QE  H8   H  HCH2  0   0.275   3.5039   0.0139  -1.6284
 6QE  H9   H  HCH2  0   0.270   4.1679   1.6298  -1.4812
 6QE  H10  H  HCH3  0   0.250   2.7994  -1.4479   1.8286
 6QE  H11  H  HCH3  0   0.252   2.9892  -3.1971   1.7967
 6QE  H12  H  HCH3  0   0.254   4.1602  -2.2129   2.6644
 6QE  H13  H  HCR6  0   0.260   2.5593   3.3285  -1.6508
 6QE  H14  H  HCR6  0   0.254   0.2893   4.1847  -1.3317
 6QE  H15  H  HCH2  0   0.283  -4.2672   1.0126  -1.5059
 6QE  H16  H  HCH2  0   0.270  -2.5358   0.6788  -1.6847
 6QE  H17  H  HCR6  0   0.255  -0.8207   0.4997   0.5598
 6QE  H18  H  HNC1  0   0.416   4.3414   1.2471   0.9337
 6QE  H19  H  HCH2  0   0.279   2.8812  -3.2820  -0.6933
 6QE  H20  H  HCH2  0   0.278   4.0565  -2.3323  -1.7049
 6QE  H21  H  HCH2  0   0.279   5.9831  -3.3463  -0.4805
 6QE  H22  H  HCH2  0   0.279   4.8412  -4.3219   0.5460

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
 6QE  O25  S23  double    1.457  0.020  1.457
 6QE  O24  S23  double    1.460  0.020  1.460
 6QE  S23  C26  single    1.772  0.020  1.772
 6QE  S23  N22  single    1.650  0.020  1.650
 6QE  C27  C26  single    1.506  0.020  1.506
 6QE  C26  C29  single    1.500  0.020  1.500
 6QE  C26  C28  single    1.501  0.020  1.501
 6QE  N22  C21  single    1.458  0.020  1.458
 6QE  C29  C28  single    1.493  0.020  1.493
 6QE  C21  C20  single    1.505  0.020  1.505
 6QE  C20  C30  aromatic  1.389  0.020  1.389
 6QE  C20  C19  aromatic  1.392  0.020  1.392
 6QE  C30  C31  aromatic  1.388  0.020  1.388
 6QE  C19  C18  aromatic  1.383  0.020  1.383
 6QE  C10  C11  aromatic  1.385  0.020  1.385
 6QE  C10  C9   aromatic  1.390  0.020  1.390
 6QE  C11  C12  aromatic  1.382  0.020  1.382
 6QE  C9   C8   aromatic  1.391  0.020  1.391
 6QE  C12  F13  single    1.336  0.020  1.336
 6QE  C12  C14  aromatic  1.379  0.020  1.379
 6QE  C31  C17  aromatic  1.393  0.020  1.393
 6QE  C8   C14  aromatic  1.394  0.020  1.394
 6QE  C8   O7   single    1.344  0.020  1.344
 6QE  C14  F15  single    1.336  0.020  1.336
 6QE  O7   C6   single    1.420  0.020  1.420
 6QE  C18  C17  aromatic  1.398  0.020  1.398
 6QE  C17  C16  single    1.464  0.020  1.464
 6QE  C6   C5   single    1.483  0.020  1.483
 6QE  C16  C5   aromatic  1.357  0.020  1.357
 6QE  C16  C2   aromatic  1.429  0.020  1.429
 6QE  C5   O4   aromatic  1.334  0.020  1.334
 6QE  C2   C1   single    1.486  0.020  1.486
 6QE  C2   N3   aromatic  1.301  0.020  1.301
 6QE  O4   N3   aromatic  1.359  0.020  1.359
 6QE  C1   H1   single    0.970  0.020  1.090
 6QE  C1   H2   single    0.970  0.020  1.090
 6QE  C1   H3   single    0.970  0.020  1.090
 6QE  C9   H4   single    0.930  0.020  1.080
 6QE  C10  H5   single    0.930  0.020  1.080
 6QE  C11  H6   single    0.930  0.020  1.080
 6QE  C19  H7   single    0.930  0.020  1.080
 6QE  C21  H8   single    0.970  0.020  1.090
 6QE  C21  H9   single    0.970  0.020  1.090
 6QE  C27  H10  single    0.970  0.020  1.090
 6QE  C27  H11  single    0.970  0.020  1.090
 6QE  C27  H12  single    0.970  0.020  1.090
 6QE  C30  H13  single    0.930  0.020  1.080
 6QE  C31  H14  single    0.930  0.020  1.080
 6QE  C6   H15  single    0.970  0.020  1.090
 6QE  C6   H16  single    0.970  0.020  1.090
 6QE  C18  H17  single    0.930  0.020  1.080
 6QE  N22  H18  single    0.890  0.020  1.040
 6QE  C28  H19  single    0.970  0.020  1.090
 6QE  C28  H20  single    0.970  0.020  1.090
 6QE  C29  H21  single    0.970  0.020  1.090
 6QE  C29  H22  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
 6QE  H3   C1   H2   108.04  3.000
 6QE  H3   C1   H1   108.79  3.000
 6QE  H2   C1   H1   107.36  3.000
 6QE  H3   C1   C2   110.89  3.000
 6QE  H2   C1   C2   111.07  3.000
 6QE  H1   C1   C2   110.57  3.000
 6QE  N3   C2   C16  110.72  3.000
 6QE  N3   C2   C1   121.19  3.000
 6QE  C16  C2   C1   128.09  3.000
 6QE  C5   O4   N3   109.61  3.000
 6QE  O7   C8   C14  115.42  3.000
 6QE  O7   C8   C9   125.89  3.000
 6QE  C14  C8   C9   118.69  3.000
 6QE  H4   C9   C10  119.16  3.000
 6QE  H4   C9   C8   120.99  3.000
 6QE  C10  C9   C8   119.86  3.000
 6QE  H5   C10  C11  119.49  3.000
 6QE  H5   C10  C9   119.08  3.000
 6QE  C11  C10  C9   121.43  3.000
 6QE  H6   C11  C12  120.15  3.000
 6QE  H6   C11  C10  121.64  3.000
 6QE  C12  C11  C10  118.22  3.000
 6QE  F13  C12  C14  118.36  3.000
 6QE  C14  C12  C11  121.22  3.000
 6QE  F13  C12  C11  120.41  3.000
 6QE  F15  C14  C12  120.01  3.000
 6QE  F15  C14  C8   119.41  3.000
 6QE  C12  C14  C8   120.58  3.000
 6QE  C17  C16  C5   128.52  3.000
 6QE  C5   C16  C2   103.15  3.000
 6QE  C17  C16  C2   128.31  3.000
 6QE  H7   C19  C18  119.30  3.000
 6QE  H7   C19  C20  119.90  3.000
 6QE  C18  C19  C20  120.80  3.000
 6QE  C30  C20  C21  120.90  3.000
 6QE  C30  C20  C19  118.62  3.000
 6QE  C21  C20  C19  120.48  3.000
 6QE  H9   C21  H8   106.84  3.000
 6QE  H9   C21  N22  111.62  3.000
 6QE  H8   C21  N22  108.76  3.000
 6QE  H9   C21  C20  110.25  3.000
 6QE  H8   C21  C20  109.25  3.000
 6QE  N22  C21  C20  110.04  3.000
 6QE  H12  C27  H11  107.64  3.000
 6QE  H12  C27  H10  108.74  3.000
 6QE  H11  C27  H10  107.71  3.000
 6QE  H12  C27  C26  111.60  3.000
 6QE  H11  C27  C26  109.22  3.000
 6QE  H10  C27  C26  111.77  3.000
 6QE  H13  C30  C31  119.39  3.000
 6QE  H13  C30  C20  119.77  3.000
 6QE  C31  C30  C20  120.84  3.000
 6QE  H14  C31  C17  120.24  3.000
 6QE  H14  C31  C30  119.16  3.000
 6QE  C17  C31  C30  120.60  3.000
 6QE  O4   N3   C2   106.83  3.000
 6QE  C6   C5   C16  132.38  3.000
 6QE  C16  C5   O4   109.70  3.000
 6QE  C6   C5   O4   117.92  3.000
 6QE  H16  C6   H15  108.13  3.000
 6QE  H16  C6   O7   110.89  3.000
 6QE  H15  C6   O7   110.98  3.000
 6QE  H16  C6   C5   109.06  3.000
 6QE  H15  C6   C5   110.30  3.000
 6QE  O7   C6   C5   107.48  3.000
 6QE  C6   O7   C8   117.93  3.000
 6QE  C18  C17  C31  118.46  3.000
 6QE  C18  C17  C16  120.57  3.000
 6QE  C31  C17  C16  120.97  3.000
 6QE  H17  C18  C17  119.91  3.000
 6QE  H17  C18  C19  119.38  3.000
 6QE  C17  C18  C19  120.69  3.000
 6QE  H18  N22  S23  111.65  3.000
 6QE  H18  N22  C21  114.82  3.000
 6QE  S23  N22  C21  120.43  3.000
 6QE  C26  S23  O25  108.67  3.000
 6QE  C26  S23  O24  108.41  3.000
 6QE  O25  S23  O24  118.68  3.000
 6QE  C26  S23  N22  103.07  3.000
 6QE  O24  S23  N22  110.92  3.000
 6QE  O25  S23  N22  105.96  3.000
 6QE  C29  C26  C28   59.66  3.000
 6QE  C28  C26  S23  117.04  3.000
 6QE  C29  C26  S23  115.60  3.000
 6QE  C28  C26  C27  120.45  3.000
 6QE  C29  C26  C27  119.88  3.000
 6QE  S23  C26  C27  113.84  3.000
 6QE  H20  C28  H19  114.34  3.000
 6QE  H20  C28  C29  117.53  3.000
 6QE  H19  C28  C29  118.99  3.000
 6QE  H20  C28  C26  119.71  3.000
 6QE  H19  C28  C26  115.70  3.000
 6QE  C29  C28  C26   60.15  3.000
 6QE  H22  C29  H21  114.42  3.000
 6QE  H22  C29  C28  118.94  3.000
 6QE  H21  C29  C28  117.81  3.000
 6QE  H22  C29  C26  115.68  3.000
 6QE  H21  C29  C26  119.32  3.000
 6QE  C28  C29  C26   60.19  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
 6QE  CONST_03  O4   C5   C16  C2      0.00   0.0  0
 6QE  CONST_04  C5   O4   N3   C2      0.00   0.0  0
 6QE  CONST_05  C17  C16  C5   O4    180.00   0.0  0
 6QE  CONST_06  C16  C2   N3   O4      0.00   0.0  0
 6QE  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 6QE  CONST_08  C11  C12  C14  C8      0.00   0.0  0
 6QE  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 6QE  CONST_10  C12  C14  C8   C9      0.00   0.0  0
 6QE  CONST_11  C14  C12  C11  C10     0.00   0.0  0
 6QE  CONST_12  C14  C8   C9   C10     0.00   0.0  0
 6QE  CONST_13  C30  C31  C17  C16   180.00   0.0  0
 6QE  CONST_14  C19  C18  C17  C16   180.00   0.0  0
 6QE  CONST_15  N3   O4   C5   C16     0.00   0.0  0
 6QE  CONST_16  C31  C30  C20  C19     0.00   0.0  0
 6QE  CONST_17  C31  C17  C18  C19     0.00   0.0  0
 6QE  CONST_18  C17  C31  C30  C20     0.00   0.0  0
 6QE  CONST_19  C17  C18  C19  C20     0.00   0.0  0
 6QE  CONST_20  C18  C19  C20  C30     0.00   0.0  0
 6QE  CONST_21  C18  C17  C31  C30     0.00   0.0  0
 6QE  CONST_23  C17  C16  C2   N3    180.00   0.0  0
 6QE  CONST_24  C5   C16  C2   N3      0.00   0.0  0
 6QE  CONST_26  C17  C16  C2   C1      0.00   0.0  0
 6QE  CONST_27  C5   C16  C2   C1    180.00   0.0  0
 6QE  CONST_28  O4   N3   C2   C1    180.00   0.0  0
 6QE  CONST_29  C6   C5   C16  C2    180.00   0.0  0
 6QE  CONST_30  F13  C12  C14  C8    180.00   0.0  0
 6QE  CONST_31  F15  C14  C8   C9    180.00   0.0  0
 6QE  CONST_32  F13  C12  C11  C10   180.00   0.0  0
 6QE  CONST_33  O7   C8   C9   C10   180.00   0.0  0
 6QE  CONST_34  F15  C14  C12  C11   180.00   0.0  0
 6QE  CONST_35  O7   C8   C14  C12   180.00   0.0  0
 6QE  CONST_36  C31  C30  C20  C21   180.00   0.0  0
 6QE  CONST_37  C18  C19  C20  C21   180.00   0.0  0
 6QE  CONST_38  C6   C5   O4   N3    180.00   0.0  0
 6QE  CONST_39  C17  C16  C5   C6      0.00   0.0  0
 6QE  CONST_40  H5   C10  C9   C8    180.00   0.0  0
 6QE  CONST_41  H6   C11  C10  C9    180.00   0.0  0
 6QE  CONST_42  H4   C9   C10  C11   180.00   0.0  0
 6QE  CONST_43  H14  C31  C17  C16     0.00   0.0  0
 6QE  CONST_44  H17  C18  C17  C16     0.00   0.0  0
 6QE  CONST_45  H13  C30  C20  C19   180.00   0.0  0
 6QE  CONST_46  H7   C19  C20  C30   180.00   0.0  0
 6QE  Var_01    C28  C29  C26  C27   109.93  30.0  1
 6QE  Var_02    H19  C28  C29  C26  -104.69  30.0  1
 6QE  Var_03    O7   C6   C5   O4    -90.56  30.0  1
 6QE  Var_04    C5   C6   O7   C8   -175.76  30.0  3
 6QE  Var_05    N22  C21  C20  C19   -57.41  30.0  2
 6QE  Var_06    C29  C26  S23  N22   152.85  30.0  3
 6QE  Var_07    H1   C1   C2   C16   -45.38  30.0  2
 6QE  Var_08    H10  C27  C26  C28   -85.59  30.0  3
 6QE  Var_09    S23  N22  C21  C20   153.34  30.0  2
 6QE  Var_10    C26  S23  N22  C21   -88.81  30.0  1

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
 6QE  chir_01  C26  C27  C29  C28  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
 6QE  plan-1  C1   0.020
 6QE  plan-1  C2   0.020
 6QE  plan-1  O4   0.020
 6QE  plan-1  C16  0.020
 6QE  plan-1  N3   0.020
 6QE  plan-1  C5   0.020
 6QE  plan-1  C6   0.020
 6QE  plan-1  C17  0.020
 6QE  plan-2  C8   0.020
 6QE  plan-2  C9   0.020
 6QE  plan-2  C10  0.020
 6QE  plan-2  C11  0.020
 6QE  plan-2  C12  0.020
 6QE  plan-2  C14  0.020
 6QE  plan-2  O7   0.020
 6QE  plan-2  F13  0.020
 6QE  plan-2  F15  0.020
 6QE  plan-2  H4   0.020
 6QE  plan-2  H5   0.020
 6QE  plan-2  H6   0.020
 6QE  plan-3  C16  0.020
 6QE  plan-3  C19  0.020
 6QE  plan-3  C20  0.020
 6QE  plan-3  C21  0.020
 6QE  plan-3  C30  0.020
 6QE  plan-3  C31  0.020
 6QE  plan-3  C17  0.020
 6QE  plan-3  C18  0.020
 6QE  plan-3  H7   0.020
 6QE  plan-3  H13  0.020
 6QE  plan-3  H14  0.020
 6QE  plan-3  H17  0.020

