# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:24:54 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Nc1cc(ncn1)c2csc(n2)N(C)C(=O)c3ccc(F)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
 FM9  FM9  4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl}benzamide  ligand  44  26  .  2022-07-25  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_FM9
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
 FM9  C1   C  CR16  0   0.045   5.2766   1.6832   0.3241
 FM9  N1   N  N     0  -0.467   5.7340   0.4521   0.1966
 FM9  S1   S  S2    0   0.276  -0.4440   2.8811   0.0707
 FM9  O1   O  O     0  -0.447  -2.9341   2.1933  -0.1146
 FM9  F1   F  F     0  -0.306  -7.5058  -2.0051   0.3737
 FM9  C10  C  CR6   0  -0.099  -4.0307   0.1142  -0.0316
 FM9  C11  C  CR16  0  -0.230  -4.1235  -0.9062   0.9116
 FM9  C12  C  CR16  0  -0.399  -5.3000  -1.6225   1.0591
 FM9  C13  C  CR6   0   0.538  -6.3702  -1.3093   0.2427
 FM9  C14  C  CR16  0  -0.402  -6.3109  -0.3001  -0.7003
 FM9  C15  C  CR16  0  -0.243  -5.1362   0.4237  -0.8199
 FM9  C16  C  CH1   0  -0.105   4.4991  -2.9647  -0.2882
 FM9  C17  C  CH3   0  -0.665   5.3142  -4.0175  -1.0232
 FM9  C18  C  CH3   0  -0.649   4.0073  -3.4764   1.0625
 FM9  C2   C  CR6   0   0.221   3.1078   1.1197   0.1189
 FM9  N2   N  N     0  -0.466   4.0211   2.0874   0.2910
 FM9  C3   C  CR16  0  -0.420   3.4518  -0.2076  -0.0164
 FM9  N3   N  N     0  -0.463   0.7193   0.6041  -0.0701
 FM9  C4   C  CR6   0   0.541   4.8253  -0.5189   0.0141
 FM9  N4   N  NT    0  -0.540  -1.5963   0.3853  -0.2161
 FM9  N5   N  NH1   0  -0.642   5.2992  -1.7610  -0.1503
 FM9  C5   C  CR5   0   0.338   1.7043   1.5401   0.0793
 FM9  C6   C  CR15  0  -0.559   1.2668   2.8229   0.1788
 FM9  C7   C  CR5   0   0.305  -0.4505   1.1499  -0.0863
 FM9  C8   C  C     0   0.554  -2.8264   0.9792  -0.1311
 FM9  C9   C  CH3   0  -0.542  -1.3904  -1.0323  -0.5026
 FM9  H1   H  HCR6  0   0.251   6.0264   2.4541   0.4740
 FM9  H2   H  HCR6  0   0.286  -3.2847  -1.1436   1.5533
 FM9  H3   H  HCR6  0   0.291  -5.3811  -2.4081   1.7978
 FM9  H4   H  HCR6  0   0.290  -7.1668  -0.0783  -1.3238
 FM9  H5   H  HCR6  0   0.280  -5.0806   1.2247  -1.5448
 FM9  H6   H  HCH1  0   0.244   3.6339  -2.7188  -0.9100
 FM9  H7   H  HCH3  0   0.229   6.2113  -4.2837  -0.4600
 FM9  H8   H  HCH3  0   0.242   4.7259  -4.9247  -1.1543
 FM9  H9   H  HCH3  0   0.243   5.6204  -3.6648  -2.0081
 FM9  H10  H  HCH3  0   0.235   3.4432  -2.7145   1.6018
 FM9  H11  H  HCH3  0   0.232   3.3556  -4.3403   0.9284
 FM9  H12  H  HCH3  0   0.226   4.8482  -3.7805   1.6884
 FM9  H13  H  HCR6  0   0.276   2.6887  -0.9613  -0.1374
 FM9  H14  H  HNH1  0   0.387   6.2969  -1.8672  -0.0403
 FM9  H15  H  HCR5  0   0.303   1.8555   3.7176   0.3045
 FM9  H16  H  HCH3  0   0.262  -1.0622  -1.5712   0.3841
 FM9  H17  H  HCH3  0   0.277  -2.3108  -1.4688  -0.8714
 FM9  H18  H  HCH3  0   0.275  -0.6307  -1.1344  -1.2725

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
 FM9  C18  C16  single    1.526  0.020  1.526
 FM9  C17  C16  single    1.521  0.020  1.521
 FM9  C16  N5   single    1.452  0.020  1.452
 FM9  N5   C4   single    1.340  0.020  1.340
 FM9  N1   C4   aromatic  1.342  0.020  1.342
 FM9  N1   C1   aromatic  1.320  0.020  1.320
 FM9  C4   C3   aromatic  1.409  0.020  1.409
 FM9  C1   N2   aromatic  1.319  0.020  1.319
 FM9  C3   C2   aromatic  1.378  0.020  1.378
 FM9  N2   C2   aromatic  1.342  0.020  1.342
 FM9  C2   C5   single    1.466  0.020  1.466
 FM9  C5   N3   aromatic  1.367  0.020  1.367
 FM9  C5   C6   aromatic  1.359  0.020  1.359
 FM9  N3   C7   aromatic  1.291  0.020  1.291
 FM9  C6   S1   aromatic  1.715  0.020  1.715
 FM9  O1   C8   double    1.219  0.020  1.219
 FM9  C7   S1   aromatic  1.738  0.020  1.738
 FM9  C7   N4   single    1.384  0.020  1.384
 FM9  C8   N4   single    1.369  0.020  1.369
 FM9  C8   C10  single    1.486  0.020  1.486
 FM9  N4   C9   single    1.461  0.020  1.461
 FM9  C15  C10  aromatic  1.393  0.020  1.393
 FM9  C15  C14  aromatic  1.385  0.020  1.385
 FM9  C10  C11  aromatic  1.393  0.020  1.393
 FM9  C14  C13  aromatic  1.383  0.020  1.383
 FM9  C11  C12  aromatic  1.385  0.020  1.385
 FM9  C13  C12  aromatic  1.382  0.020  1.382
 FM9  C13  F1   single    1.338  0.020  1.338
 FM9  C1   H1   single    0.930  0.020  1.080
 FM9  C11  H2   single    0.930  0.020  1.080
 FM9  C12  H3   single    0.930  0.020  1.080
 FM9  C14  H4   single    0.930  0.020  1.080
 FM9  C15  H5   single    0.930  0.020  1.080
 FM9  C16  H6   single    0.970  0.020  1.090
 FM9  C17  H7   single    0.970  0.020  1.090
 FM9  C17  H8   single    0.970  0.020  1.090
 FM9  C17  H9   single    0.970  0.020  1.090
 FM9  C18  H10  single    0.970  0.020  1.090
 FM9  C18  H11  single    0.970  0.020  1.090
 FM9  C18  H12  single    0.970  0.020  1.090
 FM9  C3   H13  single    0.930  0.020  1.080
 FM9  N5   H14  single    0.860  0.020  1.020
 FM9  C6   H15  single    0.930  0.020  1.080
 FM9  C9   H16  single    0.970  0.020  1.090
 FM9  C9   H17  single    0.970  0.020  1.090
 FM9  C9   H18  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
 FM9  H1   C1   N2   116.30  3.000
 FM9  H1   C1   N1   115.87  3.000
 FM9  N2   C1   N1   127.83  3.000
 FM9  C4   N1   C1   116.96  3.000
 FM9  C7   S1   C6    88.60  3.000
 FM9  C8   C10  C15  118.43  3.000
 FM9  C15  C10  C11  119.56  3.000
 FM9  C8   C10  C11  121.73  3.000
 FM9  H2   C11  C12  118.79  3.000
 FM9  H2   C11  C10  120.70  3.000
 FM9  C12  C11  C10  120.50  3.000
 FM9  H3   C12  C13  120.66  3.000
 FM9  H3   C12  C11  120.80  3.000
 FM9  C13  C12  C11  118.53  3.000
 FM9  C14  C13  C12  122.35  3.000
 FM9  C12  C13  F1   118.79  3.000
 FM9  C14  C13  F1   118.87  3.000
 FM9  H4   C14  C15  120.94  3.000
 FM9  H4   C14  C13  120.58  3.000
 FM9  C15  C14  C13  118.48  3.000
 FM9  H5   C15  C14  119.24  3.000
 FM9  H5   C15  C10  120.21  3.000
 FM9  C14  C15  C10  120.55  3.000
 FM9  H6   C16  N5   107.67  3.000
 FM9  H6   C16  C18  108.89  3.000
 FM9  N5   C16  C18  111.81  3.000
 FM9  H6   C16  C17  107.75  3.000
 FM9  N5   C16  C17  108.93  3.000
 FM9  C18  C16  C17  111.62  3.000
 FM9  H9   C17  H8   108.21  3.000
 FM9  H9   C17  H7   108.31  3.000
 FM9  H8   C17  H7   107.62  3.000
 FM9  H9   C17  C16  111.30  3.000
 FM9  H8   C17  C16  110.19  3.000
 FM9  H7   C17  C16  111.08  3.000
 FM9  H12  C18  H11  108.07  3.000
 FM9  H12  C18  H10  108.03  3.000
 FM9  H11  C18  H10  107.77  3.000
 FM9  H12  C18  C16  110.66  3.000
 FM9  H11  C18  C16  110.46  3.000
 FM9  H10  C18  C16  111.72  3.000
 FM9  C5   C2   C3   120.85  3.000
 FM9  C5   C2   N2   116.64  3.000
 FM9  C3   C2   N2   122.51  3.000
 FM9  C2   N2   C1   115.47  3.000
 FM9  H13  C3   C4   122.52  3.000
 FM9  H13  C3   C2   120.47  3.000
 FM9  C4   C3   C2   117.01  3.000
 FM9  C7   N3   C5   111.39  3.000
 FM9  N5   C4   C3   123.17  3.000
 FM9  C3   C4   N1   120.21  3.000
 FM9  N5   C4   N1   116.61  3.000
 FM9  C9   N4   C8   124.05  3.000
 FM9  C9   N4   C7   115.98  3.000
 FM9  C8   N4   C7   119.91  3.000
 FM9  H14  N5   C4   115.71  3.000
 FM9  H14  N5   C16  117.89  3.000
 FM9  C4   N5   C16  125.83  3.000
 FM9  C6   C5   N3   114.99  3.000
 FM9  C6   C5   C2   125.24  3.000
 FM9  N3   C5   C2   119.77  3.000
 FM9  H15  C6   C5   128.02  3.000
 FM9  H15  C6   S1   121.58  3.000
 FM9  C5   C6   S1   110.39  3.000
 FM9  N4   C7   N3   121.19  3.000
 FM9  N4   C7   S1   124.19  3.000
 FM9  N3   C7   S1   114.62  3.000
 FM9  N4   C8   C10  118.68  3.000
 FM9  C10  C8   O1   120.48  3.000
 FM9  N4   C8   O1   120.83  3.000
 FM9  H18  C9   H17  108.36  3.000
 FM9  H18  C9   H16  108.66  3.000
 FM9  H17  C9   H16  109.52  3.000
 FM9  H18  C9   N4   109.19  3.000
 FM9  H17  C9   N4   109.76  3.000
 FM9  H16  C9   N4   111.30  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
 FM9  CONST_01  C3   C4   N1   C1     0.00   0.0  0
 FM9  CONST_02  C3   C2   N2   C1     0.00   0.0  0
 FM9  CONST_03  C5   C2   N2   C1   180.00   0.0  0
 FM9  CONST_04  C2   C3   C4   N1     0.00   0.0  0
 FM9  CONST_05  C2   N2   C1   N1     0.00   0.0  0
 FM9  CONST_06  C2   C5   C6   S1   180.00   0.0  0
 FM9  CONST_07  N3   C5   C6   S1     0.00   0.0  0
 FM9  CONST_08  C5   N3   C7   S1     0.00   0.0  0
 FM9  CONST_09  C13  C14  C15  C10    0.00   0.0  0
 FM9  CONST_10  C13  C12  C11  C10    0.00   0.0  0
 FM9  CONST_11  C14  C15  C10  C11    0.00   0.0  0
 FM9  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 FM9  CONST_13  C15  C10  C11  C12    0.00   0.0  0
 FM9  CONST_14  C15  C14  C13  C12    0.00   0.0  0
 FM9  CONST_15  C7   N3   C5   C2   180.00   0.0  0
 FM9  CONST_16  C4   N1   C1   N2     0.00   0.0  0
 FM9  CONST_17  C4   C3   C2   N2     0.00   0.0  0
 FM9  CONST_18  N3   C5   C2   N2   180.00   0.0  0
 FM9  CONST_19  C6   C5   C2   N2     0.00   0.0  0
 FM9  CONST_20  N3   C5   C2   C3     0.00   0.0  0
 FM9  CONST_21  C6   C5   C2   C3   180.00   0.0  0
 FM9  CONST_22  C6   S1   C7   N3     0.00   0.0  0
 FM9  CONST_23  C5   C2   C3   C4   180.00   0.0  0
 FM9  CONST_24  C7   S1   C6   C5     0.00   0.0  0
 FM9  CONST_25  C7   N3   C5   C6     0.00   0.0  0
 FM9  CONST_26  N5   C4   N1   C1   180.00   0.0  0
 FM9  CONST_27  C15  C14  C13  F1   180.00   0.0  0
 FM9  CONST_28  C11  C12  C13  F1   180.00   0.0  0
 FM9  CONST_29  C8   C10  C11  C12  180.00   0.0  0
 FM9  CONST_30  C8   C10  C15  C14  180.00   0.0  0
 FM9  CONST_31  N5   C4   C3   C2   180.00   0.0  0
 FM9  CONST_32  C5   N3   C7   N4   180.00   0.0  0
 FM9  CONST_33  C6   S1   C7   N4   180.00   0.0  0
 FM9  CONST_34  H13  C3   C4   N1   180.00   0.0  0
 FM9  CONST_35  H4   C14  C15  C10  180.00   0.0  0
 FM9  CONST_36  H3   C12  C11  C10  180.00   0.0  0
 FM9  CONST_37  H5   C15  C10  C11  180.00   0.0  0
 FM9  CONST_38  H2   C11  C12  C13  180.00   0.0  0
 FM9  CONST_39  H1   C1   N2   C2   180.00   0.0  0
 FM9  CONST_40  H15  C6   C5   C2     0.00   0.0  0
 FM9  CONST_41  C7   N4   C8   C10  180.00   0.0  0
 FM9  CONST_42  C16  N5   C4   N1   180.00   0.0  0
 FM9  CONST_43  C8   N4   C7   S1     0.00   0.0  0
 FM9  CONST_44  C9   N4   C7   S1   180.00   0.0  0
 FM9  CONST_45  C3   C4   N5   C16    0.00   0.0  0
 FM9  CONST_46  C8   N4   C7   N3   180.00   0.0  0
 FM9  CONST_47  C9   N4   C7   N3     0.00   0.0  0
 FM9  CONST_48  H14  N5   C4   N1     0.00   0.0  0
 FM9  CONST_49  C7   N4   C8   O1     0.00   0.0  0
 FM9  CONST_50  C9   N4   C8   C10    0.00   0.0  0
 FM9  CONST_51  C9   N4   C8   O1   180.00   0.0  0
 FM9  Var_01    C15  C10  C8   O1    46.13  30.0  2
 FM9  Var_02    C4   N5   C16  C17  156.05  30.0  3
 FM9  Var_03    H16  C9   N4   C7    75.37  30.0  3
 FM9  Var_04    H10  C18  C16  C17  178.60  30.0  3
 FM9  Var_05    H7   C17  C16  C18  -62.08  30.0  3

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
 FM9  plan-1  S1   0.020
 FM9  plan-1  C2   0.020
 FM9  plan-1  N3   0.020
 FM9  plan-1  N4   0.020
 FM9  plan-1  C5   0.020
 FM9  plan-1  C6   0.020
 FM9  plan-1  C7   0.020
 FM9  plan-1  H15  0.020
 FM9  plan-2  C1   0.020
 FM9  plan-2  N1   0.020
 FM9  plan-2  C2   0.020
 FM9  plan-2  N2   0.020
 FM9  plan-2  C3   0.020
 FM9  plan-2  C4   0.020
 FM9  plan-2  N5   0.020
 FM9  plan-2  C5   0.020
 FM9  plan-2  H1   0.020
 FM9  plan-2  H13  0.020
 FM9  plan-3  F1   0.020
 FM9  plan-3  C10  0.020
 FM9  plan-3  C11  0.020
 FM9  plan-3  C12  0.020
 FM9  plan-3  C13  0.020
 FM9  plan-3  C14  0.020
 FM9  plan-3  C15  0.020
 FM9  plan-3  C8   0.020
 FM9  plan-3  H2   0.020
 FM9  plan-3  H3   0.020
 FM9  plan-3  H4   0.020
 FM9  plan-3  H5   0.020
 FM9  plan-4  O1   0.020
 FM9  plan-4  C10  0.020
 FM9  plan-4  N4   0.020
 FM9  plan-4  C7   0.020
 FM9  plan-4  C8   0.020
 FM9  plan-4  C9   0.020
 FM9  plan-5  C16  0.020
 FM9  plan-5  C4   0.020
 FM9  plan-5  N5   0.020
 FM9  plan-5  H14  0.020

