# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 22:17:26 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC2=C(N=C(CNc3ccc(cc3)[S](=O)(=O)Nc4sccn4)CN2)C(=O)N1
#
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
 XTZ  XTZ  4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide  ligand  45  29  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XTZ
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
 XTZ  O3   O  O     0  -0.498  -4.4309  -2.2735  -1.4818
 XTZ  C16  C  CR6   0   0.486  -5.1728  -1.5229  -0.8595
 XTZ  N2   N  NR16  0  -0.716  -6.5545  -1.7557  -0.8801
 XTZ  C3   C  CR66  0  -0.106  -4.8122  -0.3952  -0.0789
 XTZ  N4   N  N     0  -0.409  -3.4894   0.0184  -0.0424
 XTZ  C4   C  CR6   0   0.172  -3.1553   0.9721   0.7223
 XTZ  C15  C  C     0  -0.303  -4.1002   1.6478   1.6807
 XTZ  N8   N  NR16  0  -0.659  -5.4607   1.4361   1.2437
 XTZ  C2   C  CR66  0   0.519  -5.8158   0.3531   0.5377
 XTZ  N3   N  N     0  -0.525  -7.1294   0.0900   0.4374
 XTZ  C1   C  CR6   0   0.702  -7.4655  -0.9631  -0.2707
 XTZ  N1   N  NH2   0  -0.823  -8.7560  -1.2687  -0.4191
 XTZ  C5   C  CH2   0  -0.319  -1.7362   1.4495   0.7570
 XTZ  N5   N  NH1   0  -0.697  -0.9153   0.6588  -0.1081
 XTZ  C6   C  CR6   0   0.431   0.4006   0.8601  -0.3016
 XTZ  C14  C  CR16  0  -0.356   1.1077   1.8697   0.3825
 XTZ  C13  C  CR16  0  -0.213   2.4567   2.0497   0.1679
 XTZ  C9   C  CR6   0  -0.271   3.1362   1.2425  -0.7405
 XTZ  C8   C  CR16  0  -0.199   2.4542   0.2360  -1.4279
 XTZ  C7   C  CR16  0  -0.342   1.1105   0.0491  -1.2124
 XTZ  S1   S  S     0   1.360   4.8582   1.4270  -0.9351
 XTZ  O1   O  OS    0  -0.635   5.2617   0.8345  -2.1939
 XTZ  O2   O  OS    0  -0.651   5.2657   2.7799  -0.5988
 XTZ  N6   N  NC1   0  -0.781   5.5453   0.4873   0.2974
 XTZ  C10  C  CR5   0   0.251   5.1071  -0.8187   0.4539
 XTZ  S2   S  S2    0   0.231   4.2784  -1.3282   1.8870
 XTZ  C12  C  CR15  0  -0.495   4.1188  -2.8923   1.2023
 XTZ  C11  C  CR15  0  -0.019   4.6578  -2.8994  -0.0422
 XTZ  N7   N  N     0  -0.366   5.2209  -1.7275  -0.4561
 XTZ  H1   H  H     0   0.258  -3.9273   1.2549   2.6929
 XTZ  H3   H  HNH2  0   0.418  -9.0524  -2.1326  -0.8393
 XTZ  H4   H  HNH2  0   0.415  -9.4354  -0.7560   0.1161
 XTZ  H5   H  HCH2  0   0.261  -1.7154   2.5111   0.4742
 XTZ  H6   H  HCH2  0   0.258  -1.3821   1.4133   1.7971
 XTZ  H7   H  HNH1  0   0.398  -1.3925  -0.0707  -0.6184
 XTZ  H8   H  HCR6  0   0.282   0.6016   2.5164   1.0866
 XTZ  H9   H  HCR6  0   0.281   2.9728   2.8320   0.7090
 XTZ  H10  H  HCR6  0   0.280   2.9697  -0.3999  -2.1350
 XTZ  H11  H  HCR6  0   0.272   0.5861  -0.7308  -1.7506
 XTZ  H12  H  HNC1  0   0.430   5.6665   1.0184   1.1526
 XTZ  H13  H  HCR5  0   0.311   3.6662  -3.7063   1.7454
 XTZ  H14  H  HCR5  0   0.280   4.6849  -3.7616  -0.6924
 XTZ  H15  H  HNR6  0   0.420  -6.8681  -2.5565  -1.4125
 XTZ  H16  H  H     0   0.267  -3.8961   2.7195   1.7239
 XTZ  H17  H  HNR6  0   0.401  -6.1940   1.9560   1.6990

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
 XTZ  N1   C1   single    1.334  0.020  1.334
 XTZ  N2   C1   single    1.353  0.020  1.353
 XTZ  N2   C16  single    1.401  0.020  1.401
 XTZ  C1   N3   double    1.313  0.020  1.313
 XTZ  O3   C16  double    1.225  0.020  1.225
 XTZ  C16  C3   single    1.418  0.020  1.418
 XTZ  N3   C2   single    1.343  0.020  1.343
 XTZ  C3   C2   double    1.395  0.020  1.395
 XTZ  C3   N4   single    1.386  0.020  1.386
 XTZ  C2   N8   single    1.341  0.020  1.341
 XTZ  N4   C4   double    1.267  0.020  1.267
 XTZ  N8   C15  single    1.445  0.020  1.445
 XTZ  O2   S1   double    1.452  0.020  1.452
 XTZ  C14  C13  aromatic  1.378  0.020  1.378
 XTZ  C14  C6   aromatic  1.410  0.020  1.410
 XTZ  C13  C9   aromatic  1.392  0.020  1.392
 XTZ  C4   C15  single    1.506  0.020  1.506
 XTZ  C4   C5   single    1.498  0.020  1.498
 XTZ  N5   C6   single    1.345  0.020  1.345
 XTZ  N5   C5   single    1.431  0.020  1.431
 XTZ  S1   C9   single    1.743  0.020  1.743
 XTZ  S1   N6   single    1.695  0.020  1.695
 XTZ  S1   O1   double    1.449  0.020  1.449
 XTZ  C6   C7   aromatic  1.411  0.020  1.411
 XTZ  C9   C8   aromatic  1.397  0.020  1.397
 XTZ  N6   C10  single    1.386  0.020  1.386
 XTZ  C7   C8   aromatic  1.374  0.020  1.374
 XTZ  C10  S2   aromatic  1.732  0.020  1.732
 XTZ  C10  N7   aromatic  1.291  0.020  1.291
 XTZ  S2   C12  aromatic  1.715  0.020  1.715
 XTZ  N7   C11  aromatic  1.364  0.020  1.364
 XTZ  C12  C11  aromatic  1.356  0.020  1.356
 XTZ  C15  H1   single    0.970  0.020  1.090
 XTZ  N1   H3   single    0.860  0.020  1.020
 XTZ  N1   H4   single    0.860  0.020  1.020
 XTZ  C5   H5   single    0.970  0.020  1.090
 XTZ  C5   H6   single    0.970  0.020  1.090
 XTZ  N5   H7   single    0.860  0.020  1.020
 XTZ  C14  H8   single    0.930  0.020  1.080
 XTZ  C13  H9   single    0.930  0.020  1.080
 XTZ  C8   H10  single    0.930  0.020  1.080
 XTZ  C7   H11  single    0.930  0.020  1.080
 XTZ  N6   H12  single    0.890  0.020  1.040
 XTZ  C12  H13  single    0.930  0.020  1.080
 XTZ  C11  H14  single    0.930  0.020  1.080
 XTZ  N2   H15  single    0.860  0.020  1.020
 XTZ  C15  H16  single    0.970  0.020  1.090
 XTZ  N8   H17  single    0.860  0.020  1.020

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
 XTZ  C3   C16  N2   113.01  3.000
 XTZ  C3   C16  O3   127.79  3.000
 XTZ  N2   C16  O3   119.20  3.000
 XTZ  H15  N2   C1   119.49  3.000
 XTZ  H15  N2   C16  116.42  3.000
 XTZ  C1   N2   C16  124.06  3.000
 XTZ  C2   C3   N4   120.97  3.000
 XTZ  N4   C3   C16  119.62  3.000
 XTZ  C2   C3   C16  119.13  3.000
 XTZ  C4   N4   C3   119.47  3.000
 XTZ  C5   C4   C15  115.90  3.000
 XTZ  C5   C4   N4   120.25  3.000
 XTZ  C15  C4   N4   123.80  3.000
 XTZ  H16  C15  H1   106.55  3.000
 XTZ  H16  C15  N8   109.38  3.000
 XTZ  H1   C15  N8   111.98  3.000
 XTZ  H16  C15  C4   110.38  3.000
 XTZ  H1   C15  C4   109.08  3.000
 XTZ  N8   C15  C4   109.43  3.000
 XTZ  H17  N8   C2   117.51  3.000
 XTZ  H17  N8   C15  118.24  3.000
 XTZ  C2   N8   C15  121.81  3.000
 XTZ  N3   C2   N8   117.16  3.000
 XTZ  N8   C2   C3   118.38  3.000
 XTZ  N3   C2   C3   124.42  3.000
 XTZ  C1   N3   C2   116.60  3.000
 XTZ  N1   C1   N3   119.42  3.000
 XTZ  N3   C1   N2   122.73  3.000
 XTZ  N1   C1   N2   117.84  3.000
 XTZ  H4   N1   H3   117.47  3.000
 XTZ  H4   N1   C1   118.53  3.000
 XTZ  H3   N1   C1   121.90  3.000
 XTZ  H6   C5   H5   105.61  3.000
 XTZ  H6   C5   N5   111.66  3.000
 XTZ  H5   C5   N5   111.56  3.000
 XTZ  H6   C5   C4   108.46  3.000
 XTZ  H5   C5   C4   108.66  3.000
 XTZ  N5   C5   C4   110.70  3.000
 XTZ  H7   N5   C6   119.84  3.000
 XTZ  H7   N5   C5   115.69  3.000
 XTZ  C6   N5   C5   124.44  3.000
 XTZ  C7   C6   C14  118.20  3.000
 XTZ  C7   C6   N5   119.93  3.000
 XTZ  C14  C6   N5   121.87  3.000
 XTZ  H8   C14  C13  118.78  3.000
 XTZ  H8   C14  C6   120.62  3.000
 XTZ  C13  C14  C6   120.60  3.000
 XTZ  H9   C13  C9   120.84  3.000
 XTZ  H9   C13  C14  118.91  3.000
 XTZ  C9   C13  C14  120.25  3.000
 XTZ  S1   C9   C8   120.25  3.000
 XTZ  C8   C9   C13  120.04  3.000
 XTZ  S1   C9   C13  119.58  3.000
 XTZ  H10  C8   C7   119.25  3.000
 XTZ  H10  C8   C9   120.84  3.000
 XTZ  C7   C8   C9   119.90  3.000
 XTZ  H11  C7   C8   119.59  3.000
 XTZ  H11  C7   C6   119.41  3.000
 XTZ  C8   C7   C6   121.01  3.000
 XTZ  N6   S1   O2   103.55  3.000
 XTZ  N6   S1   O1   106.99  3.000
 XTZ  O2   S1   O1   120.27  3.000
 XTZ  O1   S1   C9   109.20  3.000
 XTZ  N6   S1   C9   105.11  3.000
 XTZ  O2   S1   C9   110.48  3.000
 XTZ  H12  N6   C10  115.85  3.000
 XTZ  H12  N6   S1   111.79  3.000
 XTZ  C10  N6   S1   118.43  3.000
 XTZ  N7   C10  S2   114.72  3.000
 XTZ  N7   C10  N6   123.76  3.000
 XTZ  S2   C10  N6   121.45  3.000
 XTZ  C12  S2   C10   89.00  3.000
 XTZ  H13  C12  C11  128.69  3.000
 XTZ  H13  C12  S2   121.77  3.000
 XTZ  C11  C12  S2   109.52  3.000
 XTZ  H14  C11  N7   119.51  3.000
 XTZ  H14  C11  C12  124.51  3.000
 XTZ  N7   C11  C12  115.97  3.000
 XTZ  C11  N7   C10  110.76  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
 XTZ  CONST_01  C9   C13  C14  C6     0.00   0.0  0
 XTZ  CONST_02  C9   C8   C7   C6     0.00   0.0  0
 XTZ  CONST_03  C8   C9   C13  C14    0.00   0.0  0
 XTZ  CONST_04  C8   C7   C6   C14    0.00   0.0  0
 XTZ  CONST_05  C7   C6   C14  C13    0.00   0.0  0
 XTZ  CONST_06  C7   C8   C9   C13    0.00   0.0  0
 XTZ  CONST_07  C11  C12  S2   C10    0.00   0.0  0
 XTZ  CONST_08  C12  C11  N7   C10    0.00   0.0  0
 XTZ  CONST_09  C11  N7   C10  S2     0.00   0.0  0
 XTZ  CONST_10  N7   C11  C12  S2     0.00   0.0  0
 XTZ  CONST_11  N7   C10  S2   C12    0.00   0.0  0
 XTZ  CONST_12  N3   C1   N2   C16    0.00   0.0  0
 XTZ  CONST_13  C2   N3   C1   N2     0.00   0.0  0
 XTZ  CONST_14  C1   N2   C16  C3     0.00   0.0  0
 XTZ  CONST_15  C1   N3   C2   C3     0.00   0.0  0
 XTZ  CONST_17  N3   C2   N8   C15  180.00   0.0  0
 XTZ  CONST_18  C1   N3   C2   N8   180.00   0.0  0
 XTZ  CONST_19  C13  C14  C6   N5   180.00   0.0  0
 XTZ  CONST_20  C8   C7   C6   N5   180.00   0.0  0
 XTZ  CONST_21  S1   C9   C13  C14  180.00   0.0  0
 XTZ  CONST_22  S1   C9   C8   C7   180.00   0.0  0
 XTZ  CONST_23  C12  S2   C10  N6   180.00   0.0  0
 XTZ  CONST_24  C11  N7   C10  N6   180.00   0.0  0
 XTZ  CONST_25  C1   N2   C16  O3   180.00   0.0  0
 XTZ  CONST_26  N1   C1   N2   C16  180.00   0.0  0
 XTZ  CONST_27  N1   C1   N3   C2   180.00   0.0  0
 XTZ  CONST_28  H9   C13  C14  C6   180.00   0.0  0
 XTZ  CONST_29  H10  C8   C7   C6   180.00   0.0  0
 XTZ  CONST_30  H11  C7   C6   C14  180.00   0.0  0
 XTZ  CONST_31  H8   C14  C13  C9   180.00   0.0  0
 XTZ  CONST_32  H13  C12  S2   C10  180.00   0.0  0
 XTZ  CONST_33  H14  C11  N7   C10  180.00   0.0  0
 XTZ  CONST_34  H15  N2   C16  C3   180.00   0.0  0
 XTZ  CONST_35  H17  N8   C2   C3   180.00   0.0  0
 XTZ  CONST_36  C14  C6   N5   C5     0.00   0.0  0
 XTZ  CONST_37  C7   C6   N5   C5   180.00   0.0  0
 XTZ  CONST_40  H7   N5   C6   C14  180.00   0.0  0
 XTZ  CONST_42  H3   N1   C1   N2     0.00   0.0  0
 XTZ  CONST_43  H4   N1   C1   N2   180.00   0.0  0
 XTZ  Var_01    C15  C4   N4   C3     4.05  30.0  1
 XTZ  Var_02    N8   C15  C4   N4   -22.08  30.0  1
 XTZ  Var_03    C2   C3   N4   C4    10.64  30.0  1
 XTZ  Var_04    C2   N8   C15  C4    28.12  30.0  1
 XTZ  Var_05    N5   C5   C4   N4    -2.32  30.0  3
 XTZ  Var_06    C6   N5   C5   C4   179.01  30.0  2
 XTZ  Var_07    O2   S1   C9   C13  -26.83  30.0  1
 XTZ  Var_08    C10  N6   S1   C9    49.74  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
 XTZ  plan-1  N6   0.020
 XTZ  plan-1  C10  0.020
 XTZ  plan-1  S2   0.020
 XTZ  plan-1  C12  0.020
 XTZ  plan-1  C11  0.020
 XTZ  plan-1  N7   0.020
 XTZ  plan-1  H13  0.020
 XTZ  plan-1  H14  0.020
 XTZ  plan-2  N5   0.020
 XTZ  plan-2  C6   0.020
 XTZ  plan-2  C14  0.020
 XTZ  plan-2  C13  0.020
 XTZ  plan-2  C9   0.020
 XTZ  plan-2  C8   0.020
 XTZ  plan-2  C7   0.020
 XTZ  plan-2  S1   0.020
 XTZ  plan-2  H8   0.020
 XTZ  plan-2  H9   0.020
 XTZ  plan-2  H10  0.020
 XTZ  plan-2  H11  0.020
 XTZ  plan-3  C5   0.020
 XTZ  plan-3  N5   0.020
 XTZ  plan-3  C6   0.020
 XTZ  plan-3  H7   0.020
 XTZ  plan-4  S1   0.020
 XTZ  plan-4  N6   0.020
 XTZ  plan-4  C10  0.020
 XTZ  plan-4  H12  0.020
 XTZ  plan-5  O3   0.020
 XTZ  plan-5  C16  0.020
 XTZ  plan-5  N2   0.020
 XTZ  plan-5  C3   0.020
 XTZ  plan-5  N4   0.020
 XTZ  plan-5  C15  0.020
 XTZ  plan-5  N8   0.020
 XTZ  plan-5  C2   0.020
 XTZ  plan-5  N3   0.020
 XTZ  plan-5  C1   0.020
 XTZ  plan-5  N1   0.020
 XTZ  plan-5  H3   0.020
 XTZ  plan-5  H4   0.020
 XTZ  plan-5  H15  0.020
 XTZ  plan-5  H17  0.020

