# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 18:33:56 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)c2ccc(F)cc2
#
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
 352  352  (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one  ligand  40  21  .  2022-07-22  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_352
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
 352  C1    C  CT    0   0.267  -4.1773  -0.3406   0.3438
 352  C2    C  CH3   0  -0.687  -3.7816   0.0039   1.7797
 352  C3    C  CR16  0  -0.298   3.6736   1.0082  -0.7870
 352  C4    C  CR16  0  -0.394   4.9339   0.5850  -1.1864
 352  C5    C  CR6   0   0.518   5.5263  -0.4558  -0.5000
 352  C6    C  CR16  0  -0.395   4.9060  -1.0786   0.5663
 352  C7    C  CR16  0  -0.283   3.6507  -0.6350   0.9539
 352  C8    C  CR6   0   0.135   3.0182   0.4102   0.2838
 352  N9    N  NH1   0  -0.614   0.6691  -0.1523   0.3344
 352  C10   C  CH1   0  -0.185   1.6428   0.8803   0.6901
 352  C11   C  CR5   0   0.375  -0.5859   0.1068   0.0220
 352  S12   S  S2    0   0.129  -1.6654  -1.2332  -0.3073
 352  C13   C  CR5   0  -0.405  -3.0179  -0.0524  -0.6501
 352  C14   C  CR5   0   0.519  -2.3736   1.3326  -0.4272
 352  N15   N  N     0  -0.488  -1.0673   1.3180  -0.0566
 352  O16   O  O     0  -0.440  -3.0123   2.3497  -0.6070
 352  C17   C  CH3   0  -0.636  -3.4278  -0.1748  -2.1167
 352  F18   F  F     0  -0.314   6.7438  -0.8756  -0.8783
 352  C19   C  CH3   0  -0.643   1.5398   1.2425   2.1673
 352  O20   O  OH1   0  -0.668  -4.3868  -1.7370   0.2133
 352  C21   C  CH3   0  -0.681  -5.4555   0.4113  -0.0241
 352  H2    H  HCH3  0   0.237  -3.6380   1.0763   1.9134
 352  H2A   H  HCH3  0   0.243  -4.5775  -0.2983   2.4636
 352  H2B   H  HCH3  0   0.243  -2.8710  -0.5106   2.0871
 352  H3    H  HCR6  0   0.269   3.2002   1.8220  -1.3224
 352  H4    H  HCR6  0   0.283   5.4424   1.0569  -2.0166
 352  H6    H  HCR6  0   0.283   5.3940  -1.8914   1.0878
 352  H7    H  HCR6  0   0.268   3.1715  -1.1233   1.7942
 352  HN9   H  HNH1  0   0.421   0.9561  -1.1163   0.4180
 352  H10   H  HCH1  0   0.283   1.3883   1.7624   0.1021
 352  H17   H  HCH3  0   0.254  -4.1517   0.5962  -2.3759
 352  H17A  H  HCH3  0   0.254  -2.5620  -0.0521  -2.7668
 352  H17B  H  HCH3  0   0.255  -3.8713  -1.1469  -2.3253
 352  H19   H  HCH3  0   0.244   2.2569   2.0254   2.4127
 352  H19A  H  HCH3  0   0.247   0.5398   1.6113   2.3942
 352  H19B  H  HCH3  0   0.230   1.7396   0.3847   2.8100
 352  HO20  H  HOH1  0   0.452  -5.0946  -1.9950   0.8139
 352  H21   H  HCH3  0   0.245  -5.3068   1.4886  -0.0287
 352  H21A  H  HCH3  0   0.243  -5.8371   0.1127  -1.0000
 352  H21B  H  HCH3  0   0.235  -6.2289   0.1882   0.7145

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
 352  C1   C2    single    1.529  0.020  1.529
 352  C1   C13   single    1.554  0.020  1.554
 352  C1   O20   single    1.418  0.020  1.418
 352  C1   C21   single    1.528  0.020  1.528
 352  C3   C4    aromatic  1.388  0.020  1.388
 352  C3   C8    aromatic  1.391  0.020  1.391
 352  C4   C5    aromatic  1.380  0.020  1.380
 352  C5   C6    aromatic  1.382  0.020  1.382
 352  C5   F18   single    1.342  0.020  1.342
 352  C6   C7    aromatic  1.387  0.020  1.387
 352  C7   C8    aromatic  1.393  0.020  1.393
 352  C8   C10   single    1.509  0.020  1.509
 352  N9   C10   single    1.463  0.020  1.463
 352  N9   C11   single    1.319  0.020  1.319
 352  C10  C19   single    1.524  0.020  1.524
 352  C11  S12   single    1.752  0.020  1.752
 352  C11  N15   double    1.306  0.020  1.306
 352  S12  C13   single    1.828  0.020  1.828
 352  C13  C14   single    1.544  0.020  1.544
 352  C13  C17   single    1.528  0.020  1.528
 352  C14  N15   single    1.358  0.020  1.358
 352  C14  O16   double    1.214  0.020  1.214
 352  C2   H2    single    0.970  0.020  1.090
 352  C2   H2A   single    0.970  0.020  1.090
 352  C2   H2B   single    0.970  0.020  1.090
 352  C3   H3    single    0.930  0.020  1.080
 352  C4   H4    single    0.930  0.020  1.080
 352  C6   H6    single    0.930  0.020  1.080
 352  C7   H7    single    0.930  0.020  1.080
 352  N9   HN9   single    0.860  0.020  1.020
 352  C10  H10   single    0.970  0.020  1.090
 352  C17  H17   single    0.970  0.020  1.090
 352  C17  H17A  single    0.970  0.020  1.090
 352  C17  H17B  single    0.970  0.020  1.090
 352  C19  H19   single    0.970  0.020  1.090
 352  C19  H19A  single    0.970  0.020  1.090
 352  C19  H19B  single    0.970  0.020  1.090
 352  O20  HO20  single    0.850  0.020  0.980
 352  C21  H21   single    0.970  0.020  1.090
 352  C21  H21A  single    0.970  0.020  1.090
 352  C21  H21B  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
 352  C21   C1   O20   109.81  3.000
 352  C21   C1   C13   112.26  3.000
 352  O20   C1   C13   103.53  3.000
 352  C21   C1   C2    109.38  3.000
 352  O20   C1   C2    110.28  3.000
 352  C13   C1   C2    111.45  3.000
 352  H2B   C2   H2A   107.55  3.000
 352  H2B   C2   H2    108.64  3.000
 352  H2A   C2   H2    106.95  3.000
 352  H2B   C2   C1    112.01  3.000
 352  H2A   C2   C1    109.70  3.000
 352  H2    C2   C1    111.78  3.000
 352  H3    C3   C8    119.85  3.000
 352  H3    C3   C4    118.93  3.000
 352  C8    C3   C4    121.22  3.000
 352  H4    C4   C5    120.58  3.000
 352  H4    C4   C3    120.97  3.000
 352  C5    C4   C3    118.46  3.000
 352  F18   C5   C6    118.92  3.000
 352  F18   C5   C4    119.01  3.000
 352  C6    C5   C4    122.06  3.000
 352  H6    C6   C7    120.92  3.000
 352  H6    C6   C5    120.53  3.000
 352  C7    C6   C5    118.54  3.000
 352  H7    C7   C8    120.67  3.000
 352  H7    C7   C6    118.23  3.000
 352  C8    C7   C6    121.10  3.000
 352  C10   C8   C7    121.19  3.000
 352  C10   C8   C3    120.19  3.000
 352  C7    C8   C3    118.61  3.000
 352  HN9   N9   C11   118.54  3.000
 352  HN9   N9   C10   117.69  3.000
 352  C11   N9   C10   123.51  3.000
 352  H10   C10  C19   108.34  3.000
 352  H10   C10  N9    106.53  3.000
 352  C19   C10  N9    111.00  3.000
 352  H10   C10  C8    108.64  3.000
 352  C19   C10  C8    113.36  3.000
 352  N9    C10  C8    108.73  3.000
 352  N15   C11  S12   118.10  3.000
 352  N15   C11  N9    123.18  3.000
 352  S12   C11  N9    118.72  3.000
 352  C13   S12  C11    89.83  3.000
 352  C17   C13  C14   108.82  3.000
 352  C17   C13  S12   109.08  3.000
 352  C14   C13  S12   104.10  3.000
 352  C17   C13  C1    113.51  3.000
 352  C14   C13  C1    112.67  3.000
 352  S12   C13  C1    108.20  3.000
 352  O16   C14  N15   123.73  3.000
 352  O16   C14  C13   120.70  3.000
 352  N15   C14  C13   115.55  3.000
 352  C14   N15  C11   112.39  3.000
 352  H17B  C17  H17A  108.05  3.000
 352  H17B  C17  H17   108.40  3.000
 352  H17A  C17  H17   107.85  3.000
 352  H17B  C17  C13   111.40  3.000
 352  H17A  C17  C13   110.52  3.000
 352  H17   C17  C13   110.50  3.000
 352  H19B  C19  H19A  108.16  3.000
 352  H19B  C19  H19   108.18  3.000
 352  H19A  C19  H19   108.29  3.000
 352  H19B  C19  C10   111.83  3.000
 352  H19A  C19  C10   110.13  3.000
 352  H19   C19  C10   110.15  3.000
 352  HO20  O20  C1    108.35  3.000
 352  H21B  C21  H21A  107.56  3.000
 352  H21B  C21  H21   107.57  3.000
 352  H21A  C21  H21   108.40  3.000
 352  H21B  C21  C1    109.20  3.000
 352  H21A  C21  C1    111.95  3.000
 352  H21   C21  C1    111.97  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
 352  CONST_01  C6   C5   C4   C3     0.00   0.0  0
 352  CONST_02  C6   C7   C8   C3     0.00   0.0  0
 352  CONST_03  C7   C8   C3   C4     0.00   0.0  0
 352  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 352  CONST_05  C8   C3   C4   C5     0.00   0.0  0
 352  CONST_06  C8   C7   C6   C5     0.00   0.0  0
 352  CONST_07  C14  N15  C11  S12    0.00   0.0  0
 352  CONST_08  F18  C5   C4   C3   180.00   0.0  0
 352  CONST_09  C10  C8   C3   C4   180.00   0.0  0
 352  CONST_10  C10  C8   C7   C6   180.00   0.0  0
 352  CONST_11  F18  C5   C6   C7   180.00   0.0  0
 352  CONST_12  C14  N15  C11  N9   180.00   0.0  0
 352  CONST_13  H7   C7   C8   C3   180.00   0.0  0
 352  CONST_14  H6   C6   C5   C4   180.00   0.0  0
 352  CONST_15  H3   C3   C4   C5   180.00   0.0  0
 352  CONST_16  H4   C4   C5   C6   180.00   0.0  0
 352  CONST_17  S12  C11  N9   C10  180.00   0.0  0
 352  CONST_18  N15  C11  N9   C10    0.00   0.0  0
 352  CONST_19  HN9  N9   C11  S12    0.00   0.0  0
 352  Var_01    C13  C14  N15  C11    1.06  30.0  1
 352  Var_02    N15  C11  S12  C13    1.16  30.0  1
 352  Var_03    H2   C2   C1   C13   66.98  30.0  3
 352  Var_04    H21  C21  C1   C13  -59.93  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
 352  chir_01  C10  C8   N9   C19  negativ
 352  chir_02  C13  S12  C14  C17  negativ

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
 352  plan-1  C3   0.020
 352  plan-1  C4   0.020
 352  plan-1  C5   0.020
 352  plan-1  C6   0.020
 352  plan-1  C7   0.020
 352  plan-1  C8   0.020
 352  plan-1  C10  0.020
 352  plan-1  F18  0.020
 352  plan-1  H3   0.020
 352  plan-1  H4   0.020
 352  plan-1  H6   0.020
 352  plan-1  H7   0.020
 352  plan-2  N9   0.020
 352  plan-2  C10  0.020
 352  plan-2  C11  0.020
 352  plan-2  S12  0.020
 352  plan-2  C14  0.020
 352  plan-2  N15  0.020
 352  plan-2  HN9  0.020
 352  plan-3  C13  0.020
 352  plan-3  C14  0.020
 352  plan-3  N15  0.020
 352  plan-3  O16  0.020

