# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 22:22:12 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 2-{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(c1sc(nc1)[C@@H](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F
#
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
 M98  M98  2-{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol  ligand  56  38  .  2022-09-22  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_M98
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
 M98  F1    F  F      0  -0.335   2.7404  -4.2493   2.3443
 M98  F2    F  F      0  -0.331   3.3314  -4.3611   0.2757
 M98  C1    C  CH1    0   0.668   3.7645  -3.9778   1.4974
 M98  O1    O  O2     0  -0.502   4.0834  -2.6612   1.5212
 M98  C12   C  CH2    0  -0.523   5.0709  -2.1183  -3.2645
 M98  C13   C  CH2    0  -0.512   3.6281  -1.7151  -3.4076
 M98  C8    C  CH1    0  -0.008   4.4431  -1.2309  -2.2552
 M98  O2    O  O2     0  -0.455   4.2393  -1.7878  -0.9898
 M98  C2    C  CR6    0   0.235   3.1368  -1.7626   1.0695
 M98  C3    C  CR6    0   0.358   3.2299  -1.3006  -0.2468
 M98  C4    C  CR16   0  -0.417   2.3072  -0.3609  -0.6910
 M98  C5    C  CR6    0   0.164   1.3233   0.1307   0.1608
 M98  C6    C  CR16   0  -0.314   1.2566  -0.3231   1.4699
 M98  C7    C  CR16   0  -0.289   2.1607  -1.2770   1.9171
 M98  C9    C  CH1    0  -0.413   0.4189   1.2374  -0.3404
 M98  C10   C  CR5    0   0.101  -0.9986   1.0350   0.0973
 M98  C11   C  CR15   0   0.018  -2.8189   1.1556   1.3223
 M98  N1    N  N      0  -0.390  -1.5268   1.5514   1.1607
 M98  S1    S  S2     0   0.303  -2.0616   0.0201  -0.7981
 M98  C14   C  CR5    0  -0.304  -3.2940   0.3107   0.3677
 M98  C15   C  CT     0  -0.193  -4.6556  -0.2943   0.1495
 M98  O3    O  OH1    0  -0.646  -4.6284  -1.3100  -0.7969
 M98  C16   C  CT     0   1.038  -5.5742   0.7824  -0.4755
 M98  F5    F  F      0  -0.290  -6.7907   0.3173  -0.7444
 M98  F6    F  F      0  -0.288  -5.7046   1.8348   0.3280
 M98  F7    F  F      0  -0.290  -5.0427   1.2045  -1.6198
 M98  C17   C  CT     0   1.022  -5.2254  -0.8518   1.4781
 M98  F8    F  F      0  -0.292  -4.3759  -1.7556   1.9689
 M98  F9    F  F      0  -0.290  -5.3957   0.0912   2.4029
 M98  F10   F  F      0  -0.287  -6.3937  -1.4581   1.2973
 M98  C18   C  CH2    0  -0.489   0.9375   2.6175   0.1141
 M98  C19   C  CR6    0  -0.006   2.3475   2.8246  -0.3530
 M98  C20   C  CR16   0  -0.189   2.6350   3.1210  -1.6808
 M98  C21   C  CR16   0  -0.342   3.9618   3.2087  -2.0663
 M98  C22   C  CR16   0  -0.028   3.3921   2.6433   0.5310
 M98  C23   C  CR16   0  -0.026   4.9691   3.0125  -1.1482
 M98  N2    N  NR6    1  -0.014   4.6866   2.7386   0.1469
 M98  H1    H  HCH1   0   0.215   4.6397  -4.5563   1.7842
 M98  H122  H  HCH2   0   0.265   5.2760  -3.1413  -2.9753
 M98  H131  H  HCH2   0   0.267   2.8785  -2.4725  -3.2153
 M98  H132  H  HCH2   0   0.262   3.3593  -0.9968  -4.1716
 M98  H8    H  HCH1   0   0.257   4.7325  -0.1819  -2.2353
 M98  H4    H  HCR6   0   0.285   2.3510   0.0045  -1.7083
 M98  H6    H  HCR6   0   0.259   0.5107   0.0639   2.1517
 M98  H7    H  HCR6   0   0.275   2.1214  -1.6195   2.9424
 M98  H9    H  HCH1   0   0.299   0.4410   1.2176  -1.4339
 M98  H11   H  HCR5   0   0.287  -3.3718   1.5311   2.1698
 M98  HO3   H  HOH1   0   0.480  -4.0518  -2.0341  -0.5193
 M98  H181  H  HCH2   0   0.281   0.2912   3.3926  -0.3021
 M98  H182  H  HCH2   0   0.271   0.8783   2.6916   1.2003
 M98  H20   H  HCR6   0   0.275   1.8407   3.2721  -2.4002
 M98  H21   H  HCR6   0   0.291   4.2351   3.4316  -3.0878
 M98  H22   H  HCR6   0   0.300   3.2413   2.4085   1.5749
 M98  H23   H  HCR6   0   0.311   6.0185   3.0708  -1.3944
 M98  O4    O  O     -1  -0.589   5.6222   2.5686   0.9908
 M98  H121  H  HCH2   0   0.263   5.8029  -1.6827  -3.9316

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
 M98  F1   C1    single    1.356  0.020  1.356
 M98  F2   C1    single    1.352  0.020  1.352
 M98  C1   O1    single    1.355  0.020  1.355
 M98  C1   H1    single    0.970  0.020  1.090
 M98  O1   C2    single    1.381  0.020  1.381
 M98  C12  C13   single    1.505  0.020  1.505
 M98  C12  C8    single    1.483  0.020  1.483
 M98  C12  H121  single    0.970  0.020  1.090
 M98  C12  H122  single    0.970  0.020  1.090
 M98  C13  C8    single    1.492  0.020  1.492
 M98  C13  H131  single    0.970  0.020  1.090
 M98  C13  H132  single    0.970  0.020  1.090
 M98  C8   O2    single    1.397  0.020  1.397
 M98  C8   H8    single    0.970  0.020  1.090
 M98  O2   C3    single    1.345  0.020  1.345
 M98  C2   C3    aromatic  1.398  0.020  1.398
 M98  C2   C7    aromatic  1.381  0.020  1.381
 M98  C3   C4    aromatic  1.390  0.020  1.390
 M98  C4   C5    aromatic  1.391  0.020  1.391
 M98  C4   H4    single    0.930  0.020  1.080
 M98  C5   C6    aromatic  1.387  0.020  1.387
 M98  C5   C9    single    1.515  0.020  1.515
 M98  C6   C7    aromatic  1.388  0.020  1.388
 M98  C6   H6    single    0.930  0.020  1.080
 M98  C7   H7    single    0.930  0.020  1.080
 M98  C9   C10   single    1.497  0.020  1.497
 M98  C9   C18   single    1.543  0.020  1.543
 M98  C9   H9    single    0.970  0.020  1.090
 M98  C10  N1    aromatic  1.295  0.020  1.295
 M98  C10  S1    aromatic  1.721  0.020  1.721
 M98  C11  N1    aromatic  1.361  0.020  1.361
 M98  C11  C14   aromatic  1.360  0.020  1.360
 M98  C11  H11   single    0.930  0.020  1.080
 M98  S1   C14   aromatic  1.721  0.020  1.721
 M98  C14  C15   single    1.506  0.020  1.506
 M98  C15  O3    single    1.389  0.020  1.389
 M98  C15  C16   single    1.547  0.020  1.547
 M98  C15  C17   single    1.549  0.020  1.549
 M98  O3   HO3   single    0.850  0.020  0.980
 M98  C16  F5    single    1.330  0.020  1.330
 M98  C16  F6    single    1.330  0.020  1.330
 M98  C16  F7    single    1.330  0.020  1.330
 M98  C17  F8    single    1.334  0.020  1.334
 M98  C17  F9    single    1.332  0.020  1.332
 M98  C17  F10   single    1.329  0.020  1.329
 M98  C18  C19   single    1.500  0.020  1.500
 M98  C18  H181  single    0.970  0.020  1.090
 M98  C18  H182  single    0.970  0.020  1.090
 M98  C19  C20   aromatic  1.390  0.020  1.390
 M98  C19  C22   aromatic  1.380  0.020  1.380
 M98  C20  C21   aromatic  1.384  0.020  1.384
 M98  C20  H20   single    0.930  0.020  1.080
 M98  C21  C23   aromatic  1.377  0.020  1.377
 M98  C21  H21   single    0.930  0.020  1.080
 M98  C22  N2    aromatic  1.354  0.020  1.354
 M98  C22  H22   single    0.930  0.020  1.080
 M98  C23  N2    aromatic  1.353  0.020  1.353
 M98  C23  H23   single    0.930  0.020  1.080
 M98  O4   N2    single    1.271  0.020  1.271

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
 M98  H1    C1   O1    108.83  3.000
 M98  H1    C1   F2    110.20  3.000
 M98  O1    C1   F2    111.52  3.000
 M98  H1    C1   F1    109.67  3.000
 M98  O1    C1   F1    111.18  3.000
 M98  F2    C1   F1    105.41  3.000
 M98  C2    O1   C1    117.72  3.000
 M98  H122  C12  H121  114.64  3.000
 M98  H122  C12  C8    117.62  3.000
 M98  H121  C12  C8    117.71  3.000
 M98  H122  C12  C13   117.40  3.000
 M98  H121  C12  C13   118.82  3.000
 M98  C8    C12  C13    59.91  3.000
 M98  H132  C13  H131  114.68  3.000
 M98  H132  C13  C8    117.73  3.000
 M98  H131  C13  C8    117.90  3.000
 M98  H132  C13  C12   118.88  3.000
 M98  H131  C13  C12   117.35  3.000
 M98  C8    C13  C12    59.33  3.000
 M98  H8    C8   O2    113.97  3.000
 M98  H8    C8   C13   118.17  3.000
 M98  O2    C8   C13   119.36  3.000
 M98  H8    C8   C12   118.46  3.000
 M98  O2    C8   C12   116.07  3.000
 M98  C13   C8   C12    60.76  3.000
 M98  C3    O2   C8    117.73  3.000
 M98  C7    C2   C3    120.58  3.000
 M98  C7    C2   O1    120.83  3.000
 M98  C3    C2   O1    118.51  3.000
 M98  C4    C3   C2    118.69  3.000
 M98  C4    C3   O2    124.52  3.000
 M98  C2    C3   O2    116.77  3.000
 M98  H4    C4   C5    119.02  3.000
 M98  H4    C4   C3    120.13  3.000
 M98  C5    C4   C3    120.85  3.000
 M98  C9    C5   C6    121.51  3.000
 M98  C9    C5   C4    118.55  3.000
 M98  C6    C5   C4    119.75  3.000
 M98  H6    C6   C7    119.45  3.000
 M98  H6    C6   C5    120.71  3.000
 M98  C7    C6   C5    119.83  3.000
 M98  H7    C7   C6    119.95  3.000
 M98  H7    C7   C2    119.74  3.000
 M98  C6    C7   C2    120.28  3.000
 M98  H9    C9   C18   107.69  3.000
 M98  H9    C9   C10   108.00  3.000
 M98  C18   C9   C10   110.67  3.000
 M98  H9    C9   C5    107.79  3.000
 M98  C18   C9   C5    110.82  3.000
 M98  C10   C9   C5    111.70  3.000
 M98  S1    C10  N1    114.24  3.000
 M98  S1    C10  C9    120.82  3.000
 M98  N1    C10  C9    124.92  3.000
 M98  H11   C11  C14   126.02  3.000
 M98  H11   C11  N1    118.58  3.000
 M98  C14   C11  N1    115.40  3.000
 M98  C11   N1   C10   111.65  3.000
 M98  C14   S1   C10    89.44  3.000
 M98  C15   C14  S1    118.78  3.000
 M98  C15   C14  C11   131.84  3.000
 M98  S1    C14  C11   109.27  3.000
 M98  C17   C15  C16   112.24  3.000
 M98  C17   C15  O3    109.18  3.000
 M98  C16   C15  O3    104.21  3.000
 M98  C17   C15  C14   110.66  3.000
 M98  C16   C15  C14   108.40  3.000
 M98  O3    C15  C14   112.02  3.000
 M98  HO3   O3   C15   111.34  3.000
 M98  F7    C16  F6    107.92  3.000
 M98  F7    C16  F5    107.61  3.000
 M98  F6    C16  F5    108.01  3.000
 M98  F7    C16  C15   109.33  3.000
 M98  F6    C16  C15   111.39  3.000
 M98  F5    C16  C15   112.41  3.000
 M98  F10   C17  F9    107.77  3.000
 M98  F10   C17  F8    107.51  3.000
 M98  F9    C17  F8    107.80  3.000
 M98  F10   C17  C15   111.77  3.000
 M98  F9    C17  C15   112.82  3.000
 M98  F8    C17  C15   108.97  3.000
 M98  H182  C18  H181  107.42  3.000
 M98  H182  C18  C19   110.61  3.000
 M98  H181  C18  C19   109.87  3.000
 M98  H182  C18  C9    109.64  3.000
 M98  H181  C18  C9    108.89  3.000
 M98  C19   C18  C9    110.35  3.000
 M98  C22   C19  C20   118.88  3.000
 M98  C22   C19  C18   119.59  3.000
 M98  C20   C19  C18   121.42  3.000
 M98  H20   C20  C21   120.62  3.000
 M98  H20   C20  C19   120.85  3.000
 M98  C21   C20  C19   118.52  3.000
 M98  H21   C21  C23   118.33  3.000
 M98  H21   C21  C20   121.24  3.000
 M98  C23   C21  C20   120.42  3.000
 M98  H22   C22  N2    115.01  3.000
 M98  H22   C22  C19   122.80  3.000
 M98  N2    C22  C19   122.19  3.000
 M98  H23   C23  N2    115.60  3.000
 M98  H23   C23  C21   123.46  3.000
 M98  N2    C23  C21   120.94  3.000
 M98  O4    N2   C23   120.57  3.000
 M98  O4    N2   C22   120.40  3.000
 M98  C23   N2   C22   119.03  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
 M98  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 M98  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 M98  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 M98  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 M98  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 M98  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 M98  CONST_07  C14  C11  N1   C10     0.00   0.0  0
 M98  CONST_08  C11  C14  S1   C10     0.00   0.0  0
 M98  CONST_09  S1   C10  N1   C11     0.00   0.0  0
 M98  CONST_10  C14  S1   C10  N1      0.00   0.0  0
 M98  CONST_11  S1   C14  C11  N1      0.00   0.0  0
 M98  CONST_12  C23  C21  C20  C19     0.00   0.0  0
 M98  CONST_13  C23  N2   C22  C19     0.00   0.0  0
 M98  CONST_14  N2   C22  C19  C20     0.00   0.0  0
 M98  CONST_15  N2   C23  C21  C20     0.00   0.0  0
 M98  CONST_16  C22  C19  C20  C21     0.00   0.0  0
 M98  CONST_17  C22  N2   C23  C21     0.00   0.0  0
 M98  CONST_18  C4   C3   C2   O1    180.00   0.0  0
 M98  CONST_19  C6   C7   C2   O1    180.00   0.0  0
 M98  CONST_20  C7   C2   C3   O2    180.00   0.0  0
 M98  CONST_21  C5   C4   C3   O2    180.00   0.0  0
 M98  CONST_22  C9   C5   C4   C3    180.00   0.0  0
 M98  CONST_23  C9   C5   C6   C7    180.00   0.0  0
 M98  CONST_24  C11  N1   C10  C9    180.00   0.0  0
 M98  CONST_25  C14  S1   C10  C9    180.00   0.0  0
 M98  CONST_26  C15  C14  S1   C10   180.00   0.0  0
 M98  CONST_27  C15  C14  C11  N1    180.00   0.0  0
 M98  CONST_28  C21  C20  C19  C18   180.00   0.0  0
 M98  CONST_29  N2   C22  C19  C18   180.00   0.0  0
 M98  CONST_30  O4   N2   C22  C19   180.00   0.0  0
 M98  CONST_31  O4   N2   C23  C21   180.00   0.0  0
 M98  CONST_32  H4   C4   C3   C2    180.00   0.0  0
 M98  CONST_33  H6   C6   C7   C2    180.00   0.0  0
 M98  CONST_34  H7   C7   C2   C3    180.00   0.0  0
 M98  CONST_35  H11  C11  N1   C10   180.00   0.0  0
 M98  CONST_36  H21  C21  C20  C19   180.00   0.0  0
 M98  CONST_37  H22  C22  C19  C20   180.00   0.0  0
 M98  CONST_38  H23  C23  C21  C20   180.00   0.0  0
 M98  CONST_39  H20  C20  C19  C22   180.00   0.0  0
 M98  Var_01    O2   C8   C13  C12  -105.24  30.0  1
 M98  Var_02    C2   C3   O2   C8   -172.95  30.0  2
 M98  Var_03    C3   C2   O1   C1    -97.25  30.0  2
 M98  Var_04    C20  C19  C18  C9     75.34  30.0  2
 M98  Var_05    O3   C15  C14  C11  -167.99  30.0  2
 M98  Var_06    F5   C16  C15  C14   177.88  30.0  3
 M98  Var_07    F8   C17  C15  C14   -57.80  30.0  3
 M98  Var_08    H1   C1   O1   C2    174.28  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
 M98  chir_02  C9  C5   C10  C18  negativ
 M98  chir_03  C8  C12  C13  O2   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
 M98  plan-1  C9   0.020
 M98  plan-1  C10  0.020
 M98  plan-1  C11  0.020
 M98  plan-1  N1   0.020
 M98  plan-1  S1   0.020
 M98  plan-1  C14  0.020
 M98  plan-1  C15  0.020
 M98  plan-1  H11  0.020
 M98  plan-2  O1   0.020
 M98  plan-2  O2   0.020
 M98  plan-2  C2   0.020
 M98  plan-2  C3   0.020
 M98  plan-2  C4   0.020
 M98  plan-2  C5   0.020
 M98  plan-2  C6   0.020
 M98  plan-2  C7   0.020
 M98  plan-2  C9   0.020
 M98  plan-2  H4   0.020
 M98  plan-2  H6   0.020
 M98  plan-2  H7   0.020
 M98  plan-3  C18  0.020
 M98  plan-3  C19  0.020
 M98  plan-3  C20  0.020
 M98  plan-3  C21  0.020
 M98  plan-3  C22  0.020
 M98  plan-3  C23  0.020
 M98  plan-3  N2   0.020
 M98  plan-3  H20  0.020
 M98  plan-3  H21  0.020
 M98  plan-3  H22  0.020
 M98  plan-3  H23  0.020
 M98  plan-3  O4   0.020

