# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 01:02:48 2022
#   Inital geometry file: a 99 line input string
#   Ligand name: N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)c2csc(Nc3ccccc3)n2
#
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
 47F  47F  "N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide"  ligand  37  22  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_47F
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
 47F  N1   N  NH1   0  -0.729  21.6645  38.5722  11.7789
 47F  C4   C  CR16  0  -0.321  22.1855  40.0611   8.4136
 47F  C5   C  CR16  0  -0.296  22.2918  39.8932   9.7838
 47F  C6   C  CR6   0   0.365  21.6228  38.8382  10.4106
 47F  C7   C  C     0   0.499  22.2890  39.2558  12.7786
 47F  C8   C  CH3   0  -0.786  22.1127  38.6222  14.1363
 47F  C10  C  CR15  0  -0.605  21.7893  40.4445   5.4518
 47F  C13  C  CR16  0  -0.318  20.1816  37.0458   1.0198
 47F  C15  C  CR16  0  -0.266  19.7933  38.4386  -0.9062
 47F  C17  C  CR16  0  -0.313  19.6469  39.3752   1.3128
 47F  C1   C  CR16  0  -0.331  20.8587  37.9760   9.6205
 47F  C11  C  CR5   0   0.279  20.6091  38.7577   4.1729
 47F  C12  C  CR6   0   0.346  19.9720  38.1366   1.8648
 47F  C14  C  CR16  0  -0.244  20.0840  37.1974  -0.3534
 47F  C16  C  CR16  0  -0.245  19.5755  39.5206  -0.0657
 47F  C2   C  CR16  0  -0.284  20.7619  38.1559   8.2544
 47F  C3   C  CR6   0   0.037  21.4209  39.2088   7.6185
 47F  C9   C  CR5   0   0.389  21.3027  39.3965   6.1687
 47F  N2   N  N     0  -0.465  20.6317  38.4539   5.4322
 47F  O1   O  O     0  -0.457  22.9343  40.2719  12.6021
 47F  S1   S  S2    0   0.190  21.4131  40.2517   3.7800
 47F  H1   H  HNH1  0   0.417  21.1541  37.7486  12.0630
 47F  H2   H  HNH1  0   0.413  19.8861  36.9996   3.5807
 47F  H3   H  HCR6  0   0.249  22.7273  40.8846   7.9652
 47F  H4   H  HCR6  0   0.281  22.8968  40.5815  10.3495
 47F  H5   H  HCH3  0   0.266  22.5413  39.2593  14.9048
 47F  H6   H  HCH3  0   0.266  21.0589  38.4554  14.3618
 47F  H7   H  HCH3  0   0.271  22.6104  37.6517  14.1701
 47F  H8   H  HCR5  0   0.296  22.3183  41.3208   5.7903
 47F  H10  H  HCR6  0   0.256  19.7284  38.5583  -1.9796
 47F  H11  H  HCR6  0   0.275  19.4159  40.2216   1.9462
 47F  H12  H  HCR6  0   0.268  20.3316  37.1495  10.0835
 47F  H13  H  HCR6  0   0.260  20.2489  36.3412  -0.9945
 47F  H14  H  HCR6  0   0.260  19.3255  40.4885  -0.4803
 47F  H15  H  HCR6  0   0.254  20.1618  37.4676   7.6752
 47F  N3   N  NH1   0  -0.745  20.0550  37.9371   3.2446
 47F  H9   H  HCR6  0   0.269  20.4268  36.0794   1.4437

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
 47F  C15  C14  aromatic  1.389  0.020  1.389
 47F  C15  C16  aromatic  1.387  0.020  1.387
 47F  C14  C13  aromatic  1.385  0.020  1.385
 47F  C16  C17  aromatic  1.388  0.020  1.388
 47F  C13  C12  aromatic  1.396  0.020  1.396
 47F  C17  C12  aromatic  1.394  0.020  1.394
 47F  C12  N3   single    1.397  0.020  1.397
 47F  N3   C11  single    1.357  0.020  1.357
 47F  S1   C11  aromatic  1.742  0.020  1.742
 47F  S1   C10  aromatic  1.724  0.020  1.724
 47F  C11  N2   aromatic  1.296  0.020  1.296
 47F  C10  C9   aromatic  1.360  0.020  1.360
 47F  N2   C9   aromatic  1.372  0.020  1.372
 47F  C9   C3   single    1.467  0.020  1.467
 47F  C3   C2   aromatic  1.396  0.020  1.396
 47F  C3   C4   aromatic  1.394  0.020  1.394
 47F  C2   C1   aromatic  1.381  0.020  1.381
 47F  C4   C5   aromatic  1.385  0.020  1.385
 47F  C1   C6   aromatic  1.397  0.020  1.397
 47F  C5   C6   aromatic  1.398  0.020  1.398
 47F  C6   N1   single    1.395  0.020  1.395
 47F  N1   C7   single    1.363  0.020  1.363
 47F  O1   C7   double    1.217  0.020  1.217
 47F  C7   C8   single    1.509  0.020  1.509
 47F  N1   H1   single    0.860  0.020  1.020
 47F  N3   H2   single    0.860  0.020  1.020
 47F  C4   H3   single    0.930  0.020  1.080
 47F  C5   H4   single    0.930  0.020  1.080
 47F  C8   H5   single    0.970  0.020  1.090
 47F  C8   H6   single    0.970  0.020  1.090
 47F  C8   H7   single    0.970  0.020  1.090
 47F  C10  H8   single    0.930  0.020  1.080
 47F  C13  H9   single    0.930  0.020  1.080
 47F  C15  H10  single    0.930  0.020  1.080
 47F  C17  H11  single    0.930  0.020  1.080
 47F  C1   H12  single    0.930  0.020  1.080
 47F  C14  H13  single    0.930  0.020  1.080
 47F  C16  H14  single    0.930  0.020  1.080
 47F  C2   H15  single    0.930  0.020  1.080

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
 47F  H1   N1   C7   115.75  3.000
 47F  H1   N1   C6   114.61  3.000
 47F  C7   N1   C6   129.63  3.000
 47F  H3   C4   C3   120.21  3.000
 47F  H3   C4   C5   117.62  3.000
 47F  C3   C4   C5   122.17  3.000
 47F  H4   C5   C6   121.04  3.000
 47F  H4   C5   C4   119.05  3.000
 47F  C6   C5   C4   119.91  3.000
 47F  C1   C6   C5   118.29  3.000
 47F  C5   C6   N1   124.73  3.000
 47F  C1   C6   N1   116.98  3.000
 47F  O1   C7   C8   122.91  3.000
 47F  C8   C7   N1   113.33  3.000
 47F  O1   C7   N1   123.76  3.000
 47F  H7   C8   H6   107.35  3.000
 47F  H7   C8   H5   108.65  3.000
 47F  H6   C8   H5   108.95  3.000
 47F  H7   C8   C7   110.37  3.000
 47F  H6   C8   C7   111.30  3.000
 47F  H5   C8   C7   110.14  3.000
 47F  H8   C10  S1   120.15  3.000
 47F  H8   C10  C9   129.53  3.000
 47F  S1   C10  C9   110.30  3.000
 47F  H9   C13  C14  120.10  3.000
 47F  H9   C13  C12  119.62  3.000
 47F  C14  C13  C12  120.28  3.000
 47F  H10  C15  C16  120.36  3.000
 47F  H10  C15  C14  120.40  3.000
 47F  C16  C15  C14  119.24  3.000
 47F  H11  C17  C16  119.23  3.000
 47F  H11  C17  C12  120.85  3.000
 47F  C16  C17  C12  119.88  3.000
 47F  H12  C1   C2   119.18  3.000
 47F  H12  C1   C6   119.66  3.000
 47F  C2   C1   C6   121.15  3.000
 47F  S1   C11  N2   114.35  3.000
 47F  N2   C11  N3   122.02  3.000
 47F  S1   C11  N3   123.56  3.000
 47F  C17  C12  C13  119.31  3.000
 47F  C17  C12  N3   122.13  3.000
 47F  C13  C12  N3   118.53  3.000
 47F  H13  C14  C15  120.19  3.000
 47F  H13  C14  C13  119.34  3.000
 47F  C15  C14  C13  120.46  3.000
 47F  H14  C16  C17  119.08  3.000
 47F  H14  C16  C15  120.11  3.000
 47F  C17  C16  C15  120.79  3.000
 47F  H15  C2   C3   119.88  3.000
 47F  H15  C2   C1   119.06  3.000
 47F  C3   C2   C1   121.06  3.000
 47F  C9   C3   C2   120.59  3.000
 47F  C2   C3   C4   117.41  3.000
 47F  C9   C3   C4   122.00  3.000
 47F  N2   C9   C3   118.84  3.000
 47F  C3   C9   C10  126.22  3.000
 47F  N2   C9   C10  114.94  3.000
 47F  C9   N2   C11  111.68  3.000
 47F  C11  S1   C10   88.73  3.000
 47F  H2   N3   C12  116.83  3.000
 47F  H2   N3   C11  113.69  3.000
 47F  C12  N3   C11  127.85  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
 47F  CONST_01  C10  C9   C3   C4      0.00   0.0  0
 47F  CONST_02  N2   C9   C3   C4    180.00   0.0  0
 47F  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 47F  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 47F  CONST_05  C9   C3   C4   C5    180.00   0.0  0
 47F  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 47F  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 47F  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 47F  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 47F  CONST_10  N2   C11  S1   C10     0.00   0.0  0
 47F  CONST_11  C11  N2   C9   C10     0.00   0.0  0
 47F  CONST_12  C2   C3   C9   C10   180.00   0.0  0
 47F  CONST_13  C16  C15  C14  C13     0.00   0.0  0
 47F  CONST_14  C16  C17  C12  C13     0.00   0.0  0
 47F  CONST_15  C12  C13  C14  C15     0.00   0.0  0
 47F  CONST_16  C12  C17  C16  C15     0.00   0.0  0
 47F  CONST_17  C14  C15  C16  C17     0.00   0.0  0
 47F  CONST_18  C14  C13  C12  C17     0.00   0.0  0
 47F  CONST_19  C9   C3   C2   C1    180.00   0.0  0
 47F  CONST_20  C9   C10  S1   C11     0.00   0.0  0
 47F  CONST_21  C3   C9   N2   C11   180.00   0.0  0
 47F  CONST_22  N2   C9   C3   C2      0.00   0.0  0
 47F  CONST_23  S1   C10  C9   C3    180.00   0.0  0
 47F  CONST_24  S1   C11  N2   C9      0.00   0.0  0
 47F  CONST_25  S1   C10  C9   N2      0.00   0.0  0
 47F  CONST_26  C2   C1   C6   N1    180.00   0.0  0
 47F  CONST_27  C4   C5   C6   N1    180.00   0.0  0
 47F  CONST_28  C14  C13  C12  N3    180.00   0.0  0
 47F  CONST_29  C16  C17  C12  N3    180.00   0.0  0
 47F  CONST_30  C10  S1   C11  N3    180.00   0.0  0
 47F  CONST_31  C9   N2   C11  N3    180.00   0.0  0
 47F  CONST_32  H15  C2   C3   C4    180.00   0.0  0
 47F  CONST_33  H12  C1   C6   C5    180.00   0.0  0
 47F  CONST_34  H15  C2   C1   C6    180.00   0.0  0
 47F  CONST_35  H3   C4   C5   C6    180.00   0.0  0
 47F  CONST_36  H10  C15  C14  C13   180.00   0.0  0
 47F  CONST_37  H11  C17  C12  C13   180.00   0.0  0
 47F  CONST_38  H9   C13  C14  C15   180.00   0.0  0
 47F  CONST_39  H11  C17  C16  C15   180.00   0.0  0
 47F  CONST_40  H10  C15  C16  C17   180.00   0.0  0
 47F  CONST_41  H9   C13  C12  C17   180.00   0.0  0
 47F  CONST_42  H4   C5   C6   C1    180.00   0.0  0
 47F  CONST_43  H8   C10  S1   C11   180.00   0.0  0
 47F  CONST_44  H13  C14  C13  C12   180.00   0.0  0
 47F  CONST_45  H14  C16  C17  C12   180.00   0.0  0
 47F  CONST_46  H14  C16  C15  C14   180.00   0.0  0
 47F  CONST_47  H13  C14  C15  C16   180.00   0.0  0
 47F  CONST_48  H3   C4   C3   C2    180.00   0.0  0
 47F  CONST_49  H8   C10  C9   C3      0.00   0.0  0
 47F  CONST_50  H12  C1   C2   C3    180.00   0.0  0
 47F  CONST_51  H4   C5   C4   C3    180.00   0.0  0
 47F  CONST_52  H15  C2   C3   C9      0.00   0.0  0
 47F  CONST_53  H3   C4   C3   C9      0.00   0.0  0
 47F  CONST_54  H8   C10  C9   N2    180.00   0.0  0
 47F  CONST_55  C7   N1   C6   C5      0.00   0.0  0
 47F  CONST_56  C1   C6   N1   C7    180.00   0.0  0
 47F  CONST_57  H1   N1   C6   C5    180.00   0.0  0
 47F  CONST_58  H1   N1   C6   C1      0.00   0.0  0
 47F  CONST_59  O1   C7   N1   C6      0.00   0.0  0
 47F  CONST_60  C8   C7   N1   C6    180.00   0.0  0
 47F  CONST_61  H1   N1   C7   C8      0.00   0.0  0
 47F  CONST_62  H1   N1   C7   O1    180.00   0.0  0
 47F  Var_01    C11  N3   C12  C13   140.11  30.0  2
 47F  Var_02    C11  N3   C12  C17   -41.94  30.0  2
 47F  Var_03    S1   C11  N3   C12    -2.70  30.0  2
 47F  Var_04    N2   C11  N3   C12  -179.53  30.0  2
 47F  Var_05    H2   N3   C12  C13   -24.33  30.0  2
 47F  Var_06    H2   N3   C12  C17   153.63  30.0  2
 47F  Var_07    H2   N3   C11  N2    -14.68  30.0  1
 47F  Var_08    H2   N3   C11  S1    162.15  30.0  1
 47F  Var_09    H5   C8   C7   N1   -174.20  30.0  3
 47F  Var_10    H6   C8   C7   N1    -53.26  30.0  3
 47F  Var_11    H7   C8   C7   N1     65.84  30.0  3
 47F  Var_12    H5   C8   C7   O1      6.26  30.0  3
 47F  Var_13    H6   C8   C7   O1    127.21  30.0  3
 47F  Var_14    H7   C8   C7   O1   -113.70  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
 47F  plan-1  C10  0.020
 47F  plan-1  C11  0.020
 47F  plan-1  C3   0.020
 47F  plan-1  C9   0.020
 47F  plan-1  N2   0.020
 47F  plan-1  S1   0.020
 47F  plan-1  H8   0.020
 47F  plan-1  N3   0.020
 47F  plan-2  C13  0.020
 47F  plan-2  C15  0.020
 47F  plan-2  C17  0.020
 47F  plan-2  C12  0.020
 47F  plan-2  C14  0.020
 47F  plan-2  C16  0.020
 47F  plan-2  H10  0.020
 47F  plan-2  H11  0.020
 47F  plan-2  H13  0.020
 47F  plan-2  H14  0.020
 47F  plan-2  N3   0.020
 47F  plan-2  H9   0.020
 47F  plan-3  N1   0.020
 47F  plan-3  C4   0.020
 47F  plan-3  C5   0.020
 47F  plan-3  C6   0.020
 47F  plan-3  C1   0.020
 47F  plan-3  C2   0.020
 47F  plan-3  C3   0.020
 47F  plan-3  C9   0.020
 47F  plan-3  H3   0.020
 47F  plan-3  H4   0.020
 47F  plan-3  H12  0.020
 47F  plan-3  H15  0.020
 47F  plan-4  N1   0.020
 47F  plan-4  C6   0.020
 47F  plan-4  C7   0.020
 47F  plan-4  C8   0.020
 47F  plan-4  O1   0.020
 47F  plan-4  H1   0.020

