# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 18:36:50 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H]1SC(=NC1=O)Nc2ccccc2F
#
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
 ZMG  ZMG  (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one  ligand  30  17  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZMG
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
 ZMG  C1    C  CR16  0  -0.258  -3.5787   1.9367   0.0223
 ZMG  C2    C  CR16  0  -0.250  -4.6618   1.1054   0.2624
 ZMG  C3    C  CR16  0  -0.400  -4.4757  -0.2700   0.2987
 ZMG  C4    C  CR6   0   0.476  -3.2116  -0.7740   0.0979
 ZMG  C5    C  CR6   0   0.204  -2.1041   0.0380  -0.1449
 ZMG  C6    C  CR16  0  -0.288  -2.3083   1.4154  -0.1828
 ZMG  N7    N  NH1   0  -0.726  -0.8783  -0.6071  -0.3534
 ZMG  C8    C  CR5   0   0.368   0.3457  -0.0828  -0.4115
 ZMG  S9    S  S2    0   0.102   1.6669  -1.2016  -0.7231
 ZMG  C10   C  CR15  0  -0.539   2.8379   0.1764  -0.6061
 ZMG  C11   C  CR5   0   0.517   1.9688   1.4192  -0.3742
 ZMG  N12   N  N     0  -0.484   0.6285   1.1735  -0.2648
 ZMG  F13   F  F     0  -0.313  -3.0219  -2.1048   0.1317
 ZMG  O14   O  O     0  -0.427   2.4644   2.5196  -0.2837
 ZMG  C15   C  CH1   0  -0.231   3.8978  -0.0103   0.4870
 ZMG  C16   C  CH3   0  -0.664   3.2979  -0.1055   1.8841
 ZMG  C17   C  CH3   0  -0.657   4.7851  -1.2109   0.1821
 ZMG  H1    H  HCR6  0   0.268  -3.7145   3.0090  -0.0095
 ZMG  H2    H  HCR6  0   0.272  -5.6486   1.5176   0.4218
 ZMG  H3    H  HCR6  0   0.288  -5.2987  -0.9476   0.4843
 ZMG  H6    H  HCR6  0   0.301  -1.4768   2.0766  -0.3648
 ZMG  HN7   H  HNH1  0   0.434  -0.9346  -1.6107  -0.4534
 ZMG  H10   H  HCR5  0   0.338   3.3329   0.2790  -1.5753
 ZMG  H15   H  HCH1  0   0.258   4.5183   0.8903   0.4345
 ZMG  H116  H  HCH3  0   0.244   4.0919  -0.2102   2.6238
 ZMG  H216  H  HCH3  0   0.236   2.7237   0.7825   2.1529
 ZMG  H316  H  HCH3  0   0.227   2.6442  -0.9743   1.9784
 ZMG  H117  H  HCH3  0   0.237   5.2289  -1.1414  -0.8121
 ZMG  H217  H  HCH3  0   0.243   5.5974  -1.2783   0.9064
 ZMG  H317  H  HCH3  0   0.224   4.2238  -2.1472   0.2338

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
 ZMG  O14  C11   double    1.210  0.020  1.210
 ZMG  C16  C15   single    1.523  0.020  1.523
 ZMG  C11  N12   single    1.367  0.020  1.367
 ZMG  C11  C10   single    1.534  0.020  1.534
 ZMG  C15  C10   single    1.534  0.020  1.534
 ZMG  C15  C17   single    1.524  0.020  1.524
 ZMG  N12  C8    double    1.296  0.020  1.296
 ZMG  C10  S9    single    1.812  0.020  1.812
 ZMG  C8   N7    single    1.333  0.020  1.333
 ZMG  C8   S9    single    1.759  0.020  1.759
 ZMG  N7   C5    single    1.401  0.020  1.401
 ZMG  F13  C4    single    1.345  0.020  1.345
 ZMG  C5   C4    aromatic  1.395  0.020  1.395
 ZMG  C5   C6    aromatic  1.393  0.020  1.393
 ZMG  C4   C3    aromatic  1.376  0.020  1.376
 ZMG  C6   C1    aromatic  1.388  0.020  1.388
 ZMG  C3   C2    aromatic  1.388  0.020  1.388
 ZMG  C1   C2    aromatic  1.386  0.020  1.386
 ZMG  C1   H1    single    0.930  0.020  1.080
 ZMG  C2   H2    single    0.930  0.020  1.080
 ZMG  C3   H3    single    0.930  0.020  1.080
 ZMG  C6   H6    single    0.930  0.020  1.080
 ZMG  N7   HN7   single    0.860  0.020  1.020
 ZMG  C10  H10   single    0.970  0.020  1.090
 ZMG  C15  H15   single    0.970  0.020  1.090
 ZMG  C16  H116  single    0.970  0.020  1.090
 ZMG  C16  H216  single    0.970  0.020  1.090
 ZMG  C16  H316  single    0.970  0.020  1.090
 ZMG  C17  H117  single    0.970  0.020  1.090
 ZMG  C17  H217  single    0.970  0.020  1.090
 ZMG  C17  H317  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
 ZMG  H1    C1   C6    118.87  3.000
 ZMG  H1    C1   C2    120.11  3.000
 ZMG  C6    C1   C2    121.02  3.000
 ZMG  H2    C2   C3    119.74  3.000
 ZMG  H2    C2   C1    120.66  3.000
 ZMG  C3    C2   C1    119.60  3.000
 ZMG  H3    C3   C4    119.64  3.000
 ZMG  H3    C3   C2    121.53  3.000
 ZMG  C4    C3   C2    118.83  3.000
 ZMG  F13   C4   C5    117.94  3.000
 ZMG  C5    C4   C3    122.81  3.000
 ZMG  F13   C4   C3    119.25  3.000
 ZMG  N7    C5   C6    125.42  3.000
 ZMG  C6    C5   C4    117.65  3.000
 ZMG  N7    C5   C4    116.92  3.000
 ZMG  H6    C6   C5    119.88  3.000
 ZMG  H6    C6   C1    120.03  3.000
 ZMG  C5    C6   C1    120.09  3.000
 ZMG  HN7   N7   C8    115.96  3.000
 ZMG  HN7   N7   C5    115.05  3.000
 ZMG  C8    N7   C5    128.98  3.000
 ZMG  N12   C8   S9    118.20  3.000
 ZMG  S9    C8   N7    116.57  3.000
 ZMG  N12   C8   N7    125.22  3.000
 ZMG  C10   S9   C8     89.44  3.000
 ZMG  H10   C10  C15   109.29  3.000
 ZMG  H10   C10  C11   108.33  3.000
 ZMG  C15   C10  C11   112.47  3.000
 ZMG  H10   C10  S9    107.86  3.000
 ZMG  C15   C10  S9    113.57  3.000
 ZMG  C11   C10  S9    105.05  3.000
 ZMG  O14   C11  N12   123.98  3.000
 ZMG  N12   C11  C10   114.96  3.000
 ZMG  O14   C11  C10   121.06  3.000
 ZMG  C11   N12  C8    112.28  3.000
 ZMG  H15   C15  C17   107.97  3.000
 ZMG  H15   C15  C16   108.57  3.000
 ZMG  C17   C15  C16   111.32  3.000
 ZMG  H15   C15  C10   104.91  3.000
 ZMG  C17   C15  C10   110.83  3.000
 ZMG  C16   C15  C10   112.90  3.000
 ZMG  H316  C16  H216  108.14  3.000
 ZMG  H316  C16  H116  107.53  3.000
 ZMG  H216  C16  H116  107.12  3.000
 ZMG  H316  C16  C15   111.39  3.000
 ZMG  H216  C16  C15   112.48  3.000
 ZMG  H116  C16  C15   109.97  3.000
 ZMG  H317  C17  H217  107.35  3.000
 ZMG  H317  C17  H117  107.86  3.000
 ZMG  H217  C17  H117  107.84  3.000
 ZMG  H317  C17  C15   111.49  3.000
 ZMG  H217  C17  C15   110.46  3.000
 ZMG  H117  C17  C15   111.65  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
 ZMG  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 ZMG  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 ZMG  CONST_03  C5    C4   C3   C2      0.00   0.0  0
 ZMG  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 ZMG  CONST_05  C6    C5   C4   C3      0.00   0.0  0
 ZMG  CONST_06  C6    C1   C2   C3      0.00   0.0  0
 ZMG  CONST_07  C11   N12  C8   S9      0.00   0.0  0
 ZMG  CONST_08  N7    C5   C6   C1    180.00   0.0  0
 ZMG  CONST_09  F13   C4   C3   C2    180.00   0.0  0
 ZMG  CONST_10  N7    C5   C4   C3    180.00   0.0  0
 ZMG  CONST_11  F13   C4   C5   C6    180.00   0.0  0
 ZMG  CONST_12  C8    N7   C5   C4    180.00   0.0  0
 ZMG  CONST_13  N12   C8   N7   C5      0.00   0.0  0
 ZMG  CONST_14  S9    C8   N7   C5    180.00   0.0  0
 ZMG  CONST_15  C8    N7   C5   C6      0.00   0.0  0
 ZMG  CONST_16  C11   N12  C8   N7    180.00   0.0  0
 ZMG  CONST_17  H3    C3   C2   C1    180.00   0.0  0
 ZMG  CONST_18  H6    C6   C1   C2    180.00   0.0  0
 ZMG  CONST_19  H1    C1   C2   C3    180.00   0.0  0
 ZMG  CONST_20  H2    C2   C3   C4    180.00   0.0  0
 ZMG  CONST_21  HN7   N7   C5   C4      0.00   0.0  0
 ZMG  Var_01    C10   C11  N12  C8     -1.49  30.0  1
 ZMG  Var_02    N12   C8   S9   C10     1.71  30.0  1
 ZMG  Var_03    H116  C16  C15  C10  -178.49  30.0  3
 ZMG  Var_04    H117  C17  C15  C10    54.26  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
 ZMG  chir_01  C10  C11  C15  S9  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
 ZMG  plan-1  C1   0.020
 ZMG  plan-1  C2   0.020
 ZMG  plan-1  C3   0.020
 ZMG  plan-1  C4   0.020
 ZMG  plan-1  C5   0.020
 ZMG  plan-1  C6   0.020
 ZMG  plan-1  N7   0.020
 ZMG  plan-1  F13  0.020
 ZMG  plan-1  H1   0.020
 ZMG  plan-1  H2   0.020
 ZMG  plan-1  H3   0.020
 ZMG  plan-1  H6   0.020
 ZMG  plan-2  C5   0.020
 ZMG  plan-2  N7   0.020
 ZMG  plan-2  C8   0.020
 ZMG  plan-2  S9   0.020
 ZMG  plan-2  C11  0.020
 ZMG  plan-2  N12  0.020
 ZMG  plan-2  HN7  0.020
 ZMG  plan-3  C10  0.020
 ZMG  plan-3  C11  0.020
 ZMG  plan-3  N12  0.020
 ZMG  plan-3  O14  0.020

