# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 16:36:16 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1[C@@H]2C[C@](C)(N=C(N)S2)c3ccc(F)cc3F
#
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
 6WE  6WE  (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine  ligand  40  23  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6WE
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
 6WE  N14  N  NH2   0  -0.807   0.5666   3.7486   1.2109
 6WE  C18  C  CR16  0  -0.405  -3.6673   0.4259   1.0782
 6WE  C17  C  CR16  0  -0.279  -2.5682   1.0619   0.5183
 6WE  C16  C  CR6   0  -0.083  -1.8644   0.5444  -0.5678
 6WE  C15  C  CH3   0  -0.635  -0.9652   1.7026  -2.6062
 6WE  C19  C  CR6   0   0.531  -4.0787  -0.7718   0.5353
 6WE  C20  C  CR16  0  -0.550  -3.4318  -1.3378  -0.5441
 6WE  C21  C  CR6   0   0.537  -2.3464  -0.6627  -1.0690
 6WE  C12  C  C     0   0.281   0.3163   2.5619   0.5924
 6WE  C2   C  CR5   0   0.256   3.4998  -0.6658  -0.1273
 6WE  C3   C  CR5   0  -0.083   2.1626  -0.9948   0.2532
 6WE  C4   C  CR5   0   0.409   2.2558  -2.2863   0.6641
 6WE  O5   O  O     0  -0.346   3.5198  -2.6951   0.5436
 6WE  N6   N  N     0  -0.178   4.2916  -1.6808   0.0537
 6WE  C7   C  CH3   0  -0.750   1.2668  -3.2593   1.1797
 6WE  C8   C  CH1   0  -0.532   0.9376  -0.1513   0.2196
 6WE  C9   C  CH2   0  -0.420   0.5952   0.3827  -1.1595
 6WE  C10  C  CT    0   0.006  -0.6556   1.2772  -1.1661
 6WE  N11  N  N     0  -0.404  -0.4189   2.5068  -0.4391
 6WE  S13  S  S2    0   0.038   1.1671   1.2291   1.4055
 6WE  F22  F  F     0  -0.308  -1.7441  -1.2420  -2.1219
 6WE  F23  F  F     0  -0.310  -5.1322  -1.4103   1.0614
 6WE  H1   H  HNH2  0   0.393  -0.0678   4.4994   0.9856
 6WE  H2   H  HNH2  0   0.398   0.8816   3.7464   2.1673
 6WE  H3   H  HCR6  0   0.282  -4.1889   0.8614   1.9195
 6WE  H4   H  HCR6  0   0.280  -2.2608   2.0052   0.9439
 6WE  H5   H  HCH3  0   0.230  -1.1660   0.8569  -3.2603
 6WE  H6   H  HCH3  0   0.235  -1.8313   2.3644  -2.6227
 6WE  H7   H  HCH3  0   0.234  -0.1154   2.2499  -3.0163
 6WE  H8   H  HCR6  0   0.301  -3.7556  -2.2782  -0.9707
 6WE  H9   H  HCH3  0   0.257   3.6590   1.4599  -0.0884
 6WE  H10  H  HCH3  0   0.267   5.1154   0.6237  -0.6516
 6WE  H11  H  HCH3  0   0.261   3.7053   0.7616  -1.7008
 6WE  H12  H  HCH3  0   0.276   1.1335  -4.0891   0.4846
 6WE  H13  H  HCH3  0   0.275   1.5815  -3.6716   2.1385
 6WE  H14  H  HCH3  0   0.258   0.2994  -2.7834   1.3209
 6WE  H15  H  HCH1  0   0.298   0.0980  -0.7416   0.5914
 6WE  H16  H  HCH2  0   0.267   1.4256   0.9704  -1.5574
 6WE  H17  H  HCH2  0   0.273   0.4713  -0.4688  -1.8282
 6WE  C1   C  CH3   0  -0.754   4.0274   0.6152  -0.6693

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
 6WE  N6   O5   aromatic  1.366  0.020  1.366
 6WE  N6   C2   aromatic  1.300  0.020  1.300
 6WE  O5   C4   aromatic  1.334  0.020  1.334
 6WE  C2   C1   single    1.488  0.020  1.488
 6WE  C2   C3   aromatic  1.429  0.020  1.429
 6WE  C4   C7   single    1.480  0.020  1.480
 6WE  C4   C3   aromatic  1.358  0.020  1.358
 6WE  C3   C8   single    1.488  0.020  1.488
 6WE  F22  C21  single    1.344  0.020  1.344
 6WE  C9   C8   single    1.518  0.020  1.518
 6WE  C9   C10  single    1.538  0.020  1.538
 6WE  C8   S13  single    1.834  0.020  1.834
 6WE  C21  C20  aromatic  1.382  0.020  1.382
 6WE  C21  C16  aromatic  1.393  0.020  1.393
 6WE  C15  C10  single    1.533  0.020  1.533
 6WE  C10  C16  single    1.535  0.020  1.535
 6WE  C10  N11  single    1.448  0.020  1.448
 6WE  C20  C19  aromatic  1.380  0.020  1.380
 6WE  C16  C17  aromatic  1.394  0.020  1.394
 6WE  S13  C12  single    1.778  0.020  1.778
 6WE  N11  C12  double    1.268  0.020  1.268
 6WE  C19  F23  single    1.339  0.020  1.339
 6WE  C19  C18  aromatic  1.378  0.020  1.378
 6WE  C12  N14  single    1.361  0.020  1.361
 6WE  C17  C18  aromatic  1.388  0.020  1.388
 6WE  N14  H1   single    0.890  0.020  1.040
 6WE  N14  H2   single    0.890  0.020  1.040
 6WE  C18  H3   single    0.930  0.020  1.080
 6WE  C17  H4   single    0.930  0.020  1.080
 6WE  C15  H5   single    0.970  0.020  1.090
 6WE  C15  H6   single    0.970  0.020  1.090
 6WE  C15  H7   single    0.970  0.020  1.090
 6WE  C20  H8   single    0.930  0.020  1.080
 6WE  C1   H9   single    0.970  0.020  1.090
 6WE  C1   H10  single    0.970  0.020  1.090
 6WE  C1   H11  single    0.970  0.020  1.090
 6WE  C7   H12  single    0.970  0.020  1.090
 6WE  C7   H13  single    0.970  0.020  1.090
 6WE  C7   H14  single    0.970  0.020  1.090
 6WE  C8   H15  single    0.970  0.020  1.090
 6WE  C9   H16  single    0.970  0.020  1.090
 6WE  C9   H17  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
 6WE  H2   N14  H1   114.25  3.000
 6WE  H2   N14  C12  119.15  3.000
 6WE  H1   N14  C12  115.58  3.000
 6WE  H3   C18  C19  120.83  3.000
 6WE  H3   C18  C17  120.75  3.000
 6WE  C19  C18  C17  118.42  3.000
 6WE  H4   C17  C16  119.20  3.000
 6WE  H4   C17  C18  117.84  3.000
 6WE  C16  C17  C18  122.96  3.000
 6WE  C10  C16  C21  123.09  3.000
 6WE  C10  C16  C17  121.61  3.000
 6WE  C21  C16  C17  115.30  3.000
 6WE  H7   C15  H6   107.98  3.000
 6WE  H7   C15  H5   107.92  3.000
 6WE  H6   C15  H5   108.43  3.000
 6WE  H7   C15  C10  109.57  3.000
 6WE  H6   C15  C10  110.07  3.000
 6WE  H5   C15  C10  112.73  3.000
 6WE  F23  C19  C20  118.71  3.000
 6WE  F23  C19  C18  119.63  3.000
 6WE  C20  C19  C18  121.65  3.000
 6WE  H8   C20  C21  120.65  3.000
 6WE  H8   C20  C19  121.64  3.000
 6WE  C21  C20  C19  117.71  3.000
 6WE  F22  C21  C20  116.04  3.000
 6WE  C20  C21  C16  123.95  3.000
 6WE  F22  C21  C16  120.02  3.000
 6WE  S13  C12  N11  128.10  3.000
 6WE  N11  C12  N14  120.93  3.000
 6WE  S13  C12  N14  110.96  3.000
 6WE  N6   C2   C3   110.69  3.000
 6WE  C3   C2   C1   128.85  3.000
 6WE  N6   C2   C1   120.47  3.000
 6WE  C8   C3   C4   127.04  3.000
 6WE  C8   C3   C2   129.36  3.000
 6WE  C4   C3   C2   103.60  3.000
 6WE  C7   C4   O5   117.59  3.000
 6WE  C7   C4   C3   133.20  3.000
 6WE  O5   C4   C3   109.22  3.000
 6WE  N6   O5   C4   109.89  3.000
 6WE  O5   N6   C2   106.60  3.000
 6WE  H14  C7   H13  107.95  3.000
 6WE  H14  C7   H12  107.88  3.000
 6WE  H13  C7   H12  107.94  3.000
 6WE  H14  C7   C4   110.61  3.000
 6WE  H13  C7   C4   111.23  3.000
 6WE  H12  C7   C4   111.09  3.000
 6WE  H15  C8   S13  106.44  3.000
 6WE  H15  C8   C9   109.04  3.000
 6WE  S13  C8   C9   110.54  3.000
 6WE  H15  C8   C3   108.61  3.000
 6WE  S13  C8   C3   108.00  3.000
 6WE  C9   C8   C3   113.93  3.000
 6WE  H17  C9   H16  106.46  3.000
 6WE  H17  C9   C10  111.07  3.000
 6WE  H16  C9   C10  107.68  3.000
 6WE  H17  C9   C8   107.95  3.000
 6WE  H16  C9   C8   110.41  3.000
 6WE  C10  C9   C8   113.08  3.000
 6WE  N11  C10  C9   111.03  3.000
 6WE  N11  C10  C15  105.61  3.000
 6WE  C9   C10  C15  109.25  3.000
 6WE  N11  C10  C16  109.78  3.000
 6WE  C15  C10  C16  109.85  3.000
 6WE  C9   C10  C16  111.17  3.000
 6WE  C10  N11  C12  122.70  3.000
 6WE  C8   S13  C12  102.04  3.000
 6WE  H11  C1   H10  108.04  3.000
 6WE  H11  C1   H9   107.48  3.000
 6WE  H10  C1   H9   108.87  3.000
 6WE  H11  C1   C2   110.82  3.000
 6WE  H10  C1   C2   110.82  3.000
 6WE  H9   C1   C2   110.70  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
 6WE  CONST_01  C21  C20  C19  C18    0.00   0.0  0
 6WE  CONST_02  C21  C16  C17  C18    0.00   0.0  0
 6WE  CONST_03  C20  C21  C16  C17    0.00   0.0  0
 6WE  CONST_04  C20  C19  C18  C17    0.00   0.0  0
 6WE  CONST_05  C19  C20  C21  C16    0.00   0.0  0
 6WE  CONST_06  C19  C18  C17  C16    0.00   0.0  0
 6WE  CONST_07  C4   O5   N6   C2     0.00   0.0  0
 6WE  CONST_08  O5   C4   C3   C2     0.00   0.0  0
 6WE  CONST_09  O5   N6   C2   C3     0.00   0.0  0
 6WE  CONST_10  N6   O5   C4   C3     0.00   0.0  0
 6WE  CONST_11  N6   C2   C3   C4     0.00   0.0  0
 6WE  CONST_12  C10  C16  C17  C18  180.00   0.0  0
 6WE  CONST_13  C10  C16  C21  C20  180.00   0.0  0
 6WE  CONST_14  C8   C3   C4   O5   180.00   0.0  0
 6WE  CONST_15  C8   C3   C2   N6   180.00   0.0  0
 6WE  CONST_16  S13  C12  N11  C10    0.00   0.0  0
 6WE  CONST_17  F22  C21  C16  C17  180.00   0.0  0
 6WE  CONST_18  F23  C19  C18  C17  180.00   0.0  0
 6WE  CONST_19  F22  C21  C20  C19  180.00   0.0  0
 6WE  CONST_20  F23  C19  C20  C21  180.00   0.0  0
 6WE  CONST_21  O5   N6   C2   C1   180.00   0.0  0
 6WE  CONST_22  C4   C3   C2   C1   180.00   0.0  0
 6WE  CONST_23  C8   C3   C2   C1     0.00   0.0  0
 6WE  CONST_24  C7   C4   C3   C2   180.00   0.0  0
 6WE  CONST_25  C7   C4   O5   N6   180.00   0.0  0
 6WE  CONST_26  C8   C3   C4   C7     0.00   0.0  0
 6WE  CONST_27  F22  C21  C16  C10    0.00   0.0  0
 6WE  CONST_28  C10  N11  C12  N14  180.00   0.0  0
 6WE  CONST_29  H8   C20  C19  C18  180.00   0.0  0
 6WE  CONST_30  H3   C18  C17  C16  180.00   0.0  0
 6WE  CONST_31  H4   C17  C18  C19  180.00   0.0  0
 6WE  Var_01    N11  C12  S13  C8     9.14  30.0  1
 6WE  Var_02    H9   C1   C2   C3    46.48  30.0  2
 6WE  Var_03    H12  C7   C4   C3   113.93  30.0  2

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
 6WE  chir_01  C8   C3  C9   S13  positiv
 6WE  chir_02  C10  C9  N11  C16  positiv

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
 6WE  plan-1  C2   0.020
 6WE  plan-1  C3   0.020
 6WE  plan-1  C4   0.020
 6WE  plan-1  O5   0.020
 6WE  plan-1  N6   0.020
 6WE  plan-1  C7   0.020
 6WE  plan-1  C8   0.020
 6WE  plan-1  C1   0.020
 6WE  plan-2  C18  0.020
 6WE  plan-2  C17  0.020
 6WE  plan-2  C16  0.020
 6WE  plan-2  C19  0.020
 6WE  plan-2  C20  0.020
 6WE  plan-2  C21  0.020
 6WE  plan-2  C10  0.020
 6WE  plan-2  F22  0.020
 6WE  plan-2  F23  0.020
 6WE  plan-2  H3   0.020
 6WE  plan-2  H4   0.020
 6WE  plan-2  H8   0.020
 6WE  plan-3  N14  0.020
 6WE  plan-3  C12  0.020
 6WE  plan-3  C10  0.020
 6WE  plan-3  N11  0.020
 6WE  plan-3  S13  0.020
 6WE  plan-3  H1   0.020
 6WE  plan-3  H2   0.020

