# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 00:37:49 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 3-[[2-[bis(azanyl)methylideneamino]-5~{H}-1,3-thiazol-4-yl]methylsulfanyl]-~{N}'-sulfamoyl-propanimidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(N)=NC1=[SH]CC(=N1)CSCCC(N)=N[S](N)(=O)=O
#
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
 FO9  FO9  3-[[2-[bis(azanyl)methylideneamino]-5~{H}-1,3-thiazol-4-yl]methylsulfanyl]-~{N}'-sulfamoyl-propanimidamide  ligand  37  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FO9
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
 FO9  C1   C  CH2   0  -0.508   2.2257   1.1914  -0.1824
 FO9  C2   C  CH2   0  -0.531   1.3696  -0.0576  -0.0418
 FO9  N2   N  NH2   0  -0.801  -4.1243   2.5589  -0.0503
 FO9  O1   O  OS    0  -0.752   6.6321   0.2912  -0.7334
 FO9  S2   S  S     0   1.418   5.6163  -0.7559  -0.6229
 FO9  O    O  OS    0  -0.519   5.6769  -1.8263  -1.6054
 FO9  N6   N  NC2   0  -0.905   5.7374  -1.3298   0.9278
 FO9  N5   N  N     0  -0.651   4.0880  -0.2144  -0.6721
 FO9  C    C  C     0   0.539   3.6970   0.8854  -0.0858
 FO9  N    N  NH2   0  -0.801   4.4385   1.7709   0.5550
 FO9  S    S  S2    0  -0.004  -0.3842   0.4019  -0.1369
 FO9  C3   C  CH2   0  -0.610  -1.0773  -1.2734  -0.0945
 FO9  C4   C  CR5   0   0.226  -2.5647  -1.2178  -0.0969
 FO9  N4   N  N     0  -0.366  -3.2462  -0.1339  -0.1922
 FO9  C6   C  CR5   0  -0.058  -4.5839  -0.2511  -0.4039
 FO9  S1   S  S3    0   0.311  -5.0548  -1.9218  -0.0512
 FO9  C5   C  CH2   0  -0.709  -3.3656  -2.4826  -0.3332
 FO9  N1   N  N     0  -0.494  -5.5661   0.6771  -0.1206
 FO9  C7   C  C     0   0.499  -5.3374   1.9177   0.0767
 FO9  N3   N  NH2   0  -0.872  -6.3832   2.7594   0.4412
 FO9  H1   H  HCH2  0   0.281   2.0567   1.6657  -1.1535
 FO9  H2   H  HCH2  0   0.297   1.9504   1.9260   0.5768
 FO9  H3   H  HCH2  0   0.299   1.5923  -0.7691  -0.8358
 FO9  H4   H  HCH2  0   0.216   1.5724  -0.5406   0.9156
 FO9  H5   H  HNH2  0   0.387  -3.3225   1.9439  -0.0386
 FO9  H6   H  HNC2  0   0.415   5.1566  -2.1475   1.0785
 FO9  H7   H  HNC2  0   0.400   6.7018  -1.5510   1.1539
 FO9  H9   H  HNH2  0   0.396   4.0139   2.5915   0.9538
 FO9  H10  H  HCH2  0   0.232  -0.7119  -1.8391  -0.9603
 FO9  H11  H  HCH2  0   0.289  -0.6988  -1.7882   0.7955
 FO9  H13  H  HCH2  0   0.310  -3.3037  -2.7994  -1.3819
 FO9  H15  H  HNH2  0   0.377  -6.3541   3.6673  -0.0014
 FO9  H16  H  HNH2  0   0.379  -7.2846   2.3298   0.3007
 FO9  H17  H  HNH2  0   0.352  -4.0043   3.3788   0.5231
 FO9  H8   H  HNH2  0   0.403   5.4452   1.7245   0.5753
 FO9  H12  H  HSH1  0   0.222  -5.0026  -2.0763   1.3262
 FO9  H18  H  HCH2  0   0.333  -3.1432  -3.3314   0.3091

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
 FO9  C1  C2   single  1.521  0.020  1.521
 FO9  C1  C    single  1.506  0.020  1.506
 FO9  C2  S    single  1.815  0.020  1.815
 FO9  N2  C7   single  1.378  0.020  1.378
 FO9  O1  S2   double  1.463  0.020  1.463
 FO9  S2  O    double  1.454  0.020  1.454
 FO9  S2  N6   single  1.658  0.020  1.658
 FO9  S2  N5   single  1.622  0.020  1.622
 FO9  N5  C    double  1.306  0.020  1.306
 FO9  C   N    single  1.321  0.020  1.321
 FO9  S   C3   single  1.813  0.020  1.813
 FO9  C3  C4   single  1.488  0.020  1.488
 FO9  C4  N4   double  1.284  0.020  1.284
 FO9  C4  C5   single  1.516  0.020  1.516
 FO9  N4  C6   single  1.359  0.020  1.359
 FO9  C6  S1   double  1.771  0.020  1.771
 FO9  S1  C5   single  1.802  0.020  1.802
 FO9  N1  C7   double  1.277  0.020  1.277
 FO9  C7  N3   single  1.391  0.020  1.391
 FO9  C6  N1   single  1.381  0.020  1.381
 FO9  C1  H1   single  0.970  0.020  1.090
 FO9  C1  H2   single  0.970  0.020  1.090
 FO9  C2  H3   single  0.970  0.020  1.090
 FO9  C2  H4   single  0.970  0.020  1.090
 FO9  N2  H5   single  0.890  0.020  1.040
 FO9  N6  H6   single  0.890  0.020  1.040
 FO9  N6  H7   single  0.890  0.020  1.040
 FO9  N   H9   single  0.860  0.020  1.020
 FO9  C3  H10  single  0.970  0.020  1.090
 FO9  C3  H11  single  0.970  0.020  1.090
 FO9  C5  H13  single  0.970  0.020  1.090
 FO9  N3  H15  single  0.890  0.020  1.040
 FO9  N3  H16  single  0.890  0.020  1.040
 FO9  N2  H17  single  0.890  0.020  1.040
 FO9  N   H8   single  0.860  0.020  1.020
 FO9  S1  H12  single  1.200  0.020  1.300
 FO9  C5  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
 FO9  H2   C1  H1   106.65  3.000
 FO9  H2   C1  C    109.79  3.000
 FO9  H1   C1  C    107.22  3.000
 FO9  H2   C1  C2   110.27  3.000
 FO9  H1   C1  C2   110.56  3.000
 FO9  C    C1  C2   112.16  3.000
 FO9  H4   C2  H3   108.20  3.000
 FO9  H4   C2  S    109.73  3.000
 FO9  H3   C2  S    108.94  3.000
 FO9  H4   C2  C1   109.87  3.000
 FO9  H3   C2  C1   110.73  3.000
 FO9  S    C2  C1   109.34  3.000
 FO9  H17  N2  H5   113.22  3.000
 FO9  H17  N2  C7   115.53  3.000
 FO9  H5   N2  C7   114.47  3.000
 FO9  N5   S2  N6   102.29  3.000
 FO9  N5   S2  O    105.34  3.000
 FO9  N6   S2  O    111.97  3.000
 FO9  N5   S2  O1   114.39  3.000
 FO9  N6   S2  O1   105.53  3.000
 FO9  O    S2  O1   116.54  3.000
 FO9  H7   N6  H6   109.59  3.000
 FO9  H7   N6  S2   110.69  3.000
 FO9  H6   N6  S2   112.10  3.000
 FO9  C    N5  S2   123.33  3.000
 FO9  N    C   N5   127.89  3.000
 FO9  N    C   C1   116.32  3.000
 FO9  N5   C   C1   115.77  3.000
 FO9  H8   N   H9   116.80  3.000
 FO9  H8   N   C    122.66  3.000
 FO9  H9   N   C    120.14  3.000
 FO9  C3   S   C2    97.71  3.000
 FO9  H11  C3  H10  106.49  3.000
 FO9  H11  C3  C4   111.35  3.000
 FO9  H10  C3  C4   110.54  3.000
 FO9  H11  C3  S    108.73  3.000
 FO9  H10  C3  S    109.31  3.000
 FO9  C4   C3  S    110.33  3.000
 FO9  C5   C4  N4   114.36  3.000
 FO9  C5   C4  C3   119.81  3.000
 FO9  N4   C4  C3   124.20  3.000
 FO9  C6   N4  C4   117.46  3.000
 FO9  N1   C6  S1   113.83  3.000
 FO9  N1   C6  N4   127.59  3.000
 FO9  S1   C6  N4   108.18  3.000
 FO9  H12  S1  C5    94.90  3.000
 FO9  H12  S1  C6   107.02  3.000
 FO9  C5   S1  C6    90.75  3.000
 FO9  H18  C5  H13  109.13  3.000
 FO9  H18  C5  S1   110.01  3.000
 FO9  H13  C5  S1   107.00  3.000
 FO9  H18  C5  C4   116.82  3.000
 FO9  H13  C5  C4   111.11  3.000
 FO9  S1   C5  C4   102.20  3.000
 FO9  C7   N1  C6   123.88  3.000
 FO9  N3   C7  N1   119.59  3.000
 FO9  N3   C7  N2   113.86  3.000
 FO9  N1   C7  N2   126.55  3.000
 FO9  H16  N3  H15  110.34  3.000
 FO9  H16  N3  C7   112.19  3.000
 FO9  H15  N3  C7   114.03  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
 FO9  CONST_05  C6   N1  C7  N2     0.00   0.0  0
 FO9  CONST_06  N3   C7  N1  C6   180.00   0.0  0
 FO9  CONST_07  S2   N5  C   C1   180.00   0.0  0
 FO9  CONST_08  N    C   N5  S2     0.00   0.0  0
 FO9  CONST_09  H9   N   C   C1     0.00   0.0  0
 FO9  CONST_10  H8   N   C   C1   180.00   0.0  0
 FO9  CONST_12  H16  N3  C7  N2   180.00   0.0  0
 FO9  Var_01    C6   S1  C5  C4    23.05  30.0  1
 FO9  Var_02    S1   C5  C4  N4   -20.18  30.0  1
 FO9  Var_03    C5   S1  C6  N4   -22.88  30.0  1
 FO9  Var_04    C5   C4  N4  C6     3.96  30.0  1
 FO9  Var_05    N4   C4  C3  S      3.63  30.0  3
 FO9  Var_06    C4   C3  S   C2   177.38  30.0  3
 FO9  Var_07    N5   C   C1  C2    39.29  30.0  3
 FO9  Var_08    S    C2  C1  C    178.91  30.0  3
 FO9  Var_09    H6   N6  S2  O1  -172.52  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
 FO9  plan-1  C1   0.020
 FO9  plan-1  S2   0.020
 FO9  plan-1  N5   0.020
 FO9  plan-1  C    0.020
 FO9  plan-1  N    0.020
 FO9  plan-1  H9   0.020
 FO9  plan-1  H8   0.020
 FO9  plan-2  N2   0.020
 FO9  plan-2  C4   0.020
 FO9  plan-2  N4   0.020
 FO9  plan-2  C6   0.020
 FO9  plan-2  S1   0.020
 FO9  plan-2  N1   0.020
 FO9  plan-2  C7   0.020
 FO9  plan-2  N3   0.020
 FO9  plan-2  H5   0.020
 FO9  plan-2  H15  0.020
 FO9  plan-2  H16  0.020
 FO9  plan-2  H17  0.020

