# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:56:15 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1C2=C(Nc3sc4ccccc4n3)C(=O)NC2=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
 GUQ  GUQ  3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione  ligand  38  25  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GUQ
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
 GUQ  C14  C  CR16  0  -0.256   6.0977   1.4267   0.4320
 GUQ  C13  C  CR16  0  -0.318   4.8566   1.6660   0.9951
 GUQ  C12  C  CR56  0   0.351   3.7647   0.9118   0.5683
 GUQ  C16  C  CR16  0  -0.280   5.1968  -0.3172  -0.9831
 GUQ  C15  C  CR16  0  -0.271   6.2691   0.4450  -0.5474
 GUQ  N    N  NR15  0  -0.737  -1.4765  -2.8203  -0.0823
 GUQ  C    C  CH3   0  -0.440  -5.3630   0.2806   1.7694
 GUQ  C1   C  CR6   0   0.378  -3.6913   1.0153   0.2545
 GUQ  C10  C  CR5   0   0.569  -2.4198  -1.8717  -0.4391
 GUQ  C11  C  CR5   0   0.273   1.7005   0.1882   0.4530
 GUQ  C17  C  CR56  0  -0.230   3.9535  -0.0659  -0.4216
 GUQ  C2   C  CR16  0  -0.378  -4.3360   2.2257   0.0134
 GUQ  C3   C  CR16  0  -0.239  -3.7717   3.1475  -0.8594
 GUQ  C4   C  CR16  0  -0.271  -2.5689   2.8840  -1.4967
 GUQ  C5   C  CR16  0  -0.278  -1.9314   1.6750  -1.2610
 GUQ  C6   C  CR6   0  -0.060  -2.4834   0.7294  -0.4022
 GUQ  C7   C  CR5   0  -0.077  -1.8071  -0.5428  -0.1698
 GUQ  C8   C  CR5   0   0.151  -0.5493  -0.7565   0.2489
 GUQ  C9   C  CR5   0   0.579  -0.3284  -2.2393   0.3805
 GUQ  N1   N  NH1   0  -0.724   0.3557   0.1693   0.6890
 GUQ  N2   N  N     0  -0.443   2.4800   1.0275   1.0402
 GUQ  O2   O  O     0  -0.385   0.6352  -2.7916   0.8420
 GUQ  S    S  S2    0   0.208   2.4360  -0.8389  -0.7612
 GUQ  H10  H  HCR6  0   0.262   6.9496   2.0106   0.7546
 GUQ  H9   H  HCR6  0   0.265   4.7250   2.4236   1.7564
 GUQ  H12  H  HCR6  0   0.275   5.3261  -1.0768  -1.7424
 GUQ  H11  H  HCR6  0   0.263   7.2489   0.2775  -0.9740
 GUQ  H7   H  HNR5  0   0.432  -1.6204  -3.8182  -0.1476
 GUQ  H    H  HCH3  0   0.233  -6.1899   0.3796   1.0621
 GUQ  H1   H  HCH3  0   0.262  -5.5280  -0.6001   2.3843
 GUQ  H2   H  HCH3  0   0.233  -5.3406   1.1627   2.4137
 GUQ  H3   H  HCR6  0   0.286  -5.2696   2.4687   0.5016
 GUQ  H4   H  HCR6  0   0.267  -4.2839   4.0847  -1.0347
 GUQ  H5   H  HCR6  0   0.260  -2.1333   3.6053  -2.1741
 GUQ  H6   H  HCR6  0   0.261  -0.9994   1.4471  -1.7633
 GUQ  H8   H  HNH1  0   0.426  -0.0177   1.0333   1.0614
 GUQ  O1   O  O     0  -0.384  -3.4984  -2.1044  -0.9166
 GUQ  O    O  O2    0  -0.459  -4.1271   0.0806   1.1097

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
 GUQ  C15  C16  aromatic  1.386  0.020  1.386
 GUQ  C15  C14  aromatic  1.397  0.020  1.397
 GUQ  C16  C17  aromatic  1.387  0.020  1.387
 GUQ  C14  C13  aromatic  1.384  0.020  1.384
 GUQ  C17  S    aromatic  1.737  0.020  1.737
 GUQ  C17  C12  aromatic  1.404  0.020  1.404
 GUQ  S    C11  aromatic  1.752  0.020  1.752
 GUQ  C13  C12  aromatic  1.394  0.020  1.394
 GUQ  C12  N2   aromatic  1.374  0.020  1.374
 GUQ  C11  N2   aromatic  1.287  0.020  1.287
 GUQ  C11  N1   single    1.366  0.020  1.366
 GUQ  C    O    single    1.415  0.020  1.415
 GUQ  N1   C8   single    1.367  0.020  1.367
 GUQ  C2   C3   aromatic  1.389  0.020  1.389
 GUQ  C2   C1   aromatic  1.392  0.020  1.392
 GUQ  O    C1   single    1.340  0.020  1.340
 GUQ  C3   C4   aromatic  1.386  0.020  1.386
 GUQ  C1   C6   aromatic  1.404  0.020  1.404
 GUQ  C8   C7   double    1.343  0.020  1.343
 GUQ  C8   C9   single    1.505  0.020  1.505
 GUQ  C4   C5   aromatic  1.387  0.020  1.387
 GUQ  C6   C5   aromatic  1.392  0.020  1.392
 GUQ  C6   C7   single    1.459  0.020  1.459
 GUQ  O2   C9   double    1.203  0.020  1.203
 GUQ  C7   C10  single    1.488  0.020  1.488
 GUQ  C9   N    single    1.367  0.020  1.367
 GUQ  C10  N    single    1.385  0.020  1.385
 GUQ  C10  O1   double    1.202  0.020  1.202
 GUQ  C14  H10  single    0.930  0.020  1.080
 GUQ  C13  H9   single    0.930  0.020  1.080
 GUQ  C16  H12  single    0.930  0.020  1.080
 GUQ  C15  H11  single    0.930  0.020  1.080
 GUQ  N    H7   single    0.860  0.020  1.020
 GUQ  C    H    single    0.970  0.020  1.090
 GUQ  C    H1   single    0.970  0.020  1.090
 GUQ  C    H2   single    0.970  0.020  1.090
 GUQ  C2   H3   single    0.930  0.020  1.080
 GUQ  C3   H4   single    0.930  0.020  1.080
 GUQ  C4   H5   single    0.930  0.020  1.080
 GUQ  C5   H6   single    0.930  0.020  1.080
 GUQ  N1   H8   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
 GUQ  H10  C14  C15  119.45  3.000
 GUQ  H10  C14  C13  119.44  3.000
 GUQ  C15  C14  C13  121.12  3.000
 GUQ  H9   C13  C12  119.94  3.000
 GUQ  H9   C13  C14  121.09  3.000
 GUQ  C12  C13  C14  118.97  3.000
 GUQ  N2   C12  C17  115.25  3.000
 GUQ  N2   C12  C13  125.58  3.000
 GUQ  C17  C12  C13  119.16  3.000
 GUQ  H12  C16  C17  121.23  3.000
 GUQ  H12  C16  C15  120.96  3.000
 GUQ  C17  C16  C15  117.81  3.000
 GUQ  H11  C15  C16  119.45  3.000
 GUQ  H11  C15  C14  119.75  3.000
 GUQ  C16  C15  C14  120.79  3.000
 GUQ  H7   N    C9   124.14  3.000
 GUQ  H7   N    C10  124.26  3.000
 GUQ  C9   N    C10  111.60  3.000
 GUQ  H2   C    H1   108.89  3.000
 GUQ  H2   C    H    108.91  3.000
 GUQ  H1   C    H    108.95  3.000
 GUQ  H2   C    O    111.79  3.000
 GUQ  H1   C    O    106.37  3.000
 GUQ  H    C    O    111.83  3.000
 GUQ  C6   C1   C2   119.62  3.000
 GUQ  C6   C1   O    115.87  3.000
 GUQ  C2   C1   O    124.50  3.000
 GUQ  O1   C10  C7   127.89  3.000
 GUQ  O1   C10  N    125.52  3.000
 GUQ  C7   C10  N    106.54  3.000
 GUQ  S    C11  N2   116.37  3.000
 GUQ  N2   C11  N1   121.77  3.000
 GUQ  S    C11  N1   121.67  3.000
 GUQ  S    C17  C16  128.57  3.000
 GUQ  S    C17  C12  109.29  3.000
 GUQ  C16  C17  C12  122.14  3.000
 GUQ  H3   C2   C3   119.03  3.000
 GUQ  H3   C2   C1   121.13  3.000
 GUQ  C3   C2   C1   119.84  3.000
 GUQ  H4   C3   C4   120.05  3.000
 GUQ  H4   C3   C2   118.95  3.000
 GUQ  C4   C3   C2   121.00  3.000
 GUQ  H5   C4   C5   120.19  3.000
 GUQ  H5   C4   C3   120.71  3.000
 GUQ  C5   C4   C3   119.10  3.000
 GUQ  H6   C5   C6   118.99  3.000
 GUQ  H6   C5   C4   120.01  3.000
 GUQ  C6   C5   C4   120.99  3.000
 GUQ  C7   C6   C5   120.45  3.000
 GUQ  C7   C6   C1   120.11  3.000
 GUQ  C5   C6   C1   119.44  3.000
 GUQ  C8   C7   C6   128.50  3.000
 GUQ  C6   C7   C10  123.98  3.000
 GUQ  C8   C7   C10  107.46  3.000
 GUQ  N1   C8   C9   122.81  3.000
 GUQ  C9   C8   C7   108.76  3.000
 GUQ  N1   C8   C7   127.77  3.000
 GUQ  O2   C9   C8   127.13  3.000
 GUQ  O2   C9   N    127.40  3.000
 GUQ  C8   C9   N    105.42  3.000
 GUQ  H8   N1   C8   116.88  3.000
 GUQ  H8   N1   C11  114.53  3.000
 GUQ  C8   N1   C11  127.26  3.000
 GUQ  C11  N2   C12  110.78  3.000
 GUQ  C17  S    C11   88.30  3.000
 GUQ  C1   O    C    118.89  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
 GUQ  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 GUQ  CONST_02  C17  C12  C13  C14     0.00   0.0  0
 GUQ  CONST_03  N2   C12  C13  C14   180.00   0.0  0
 GUQ  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 GUQ  CONST_05  C16  C17  C12  C13     0.00   0.0  0
 GUQ  CONST_06  S    C17  C12  C13   180.00   0.0  0
 GUQ  CONST_07  C11  N2   C12  C13   180.00   0.0  0
 GUQ  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 GUQ  CONST_09  C11  S    C17  C12     0.00   0.0  0
 GUQ  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 GUQ  CONST_11  S    C11  N2   C12     0.00   0.0  0
 GUQ  CONST_12  C11  S    C17  C16   180.00   0.0  0
 GUQ  CONST_13  N2   C12  C17  C16   180.00   0.0  0
 GUQ  CONST_14  S    C17  C16  C15   180.00   0.0  0
 GUQ  CONST_15  C4   C3   C2   C1      0.00   0.0  0
 GUQ  CONST_16  C4   C5   C6   C1      0.00   0.0  0
 GUQ  CONST_17  C17  C12  N2   C11     0.00   0.0  0
 GUQ  CONST_18  N2   C11  S    C17     0.00   0.0  0
 GUQ  CONST_19  C5   C4   C3   C2      0.00   0.0  0
 GUQ  CONST_20  C5   C6   C1   C2      0.00   0.0  0
 GUQ  CONST_21  C6   C1   C2   C3      0.00   0.0  0
 GUQ  CONST_22  C6   C5   C4   C3      0.00   0.0  0
 GUQ  CONST_23  S    C17  C12  N2      0.00   0.0  0
 GUQ  CONST_24  C7   C6   C1   C2    180.00   0.0  0
 GUQ  CONST_25  C7   C6   C5   C4    180.00   0.0  0
 GUQ  CONST_26  C9   N    C10  C7      0.00   0.0  0
 GUQ  CONST_27  N1   C11  N2   C12   180.00   0.0  0
 GUQ  CONST_28  C3   C2   C1   O     180.00   0.0  0
 GUQ  CONST_29  C5   C6   C1   O     180.00   0.0  0
 GUQ  CONST_30  C7   C6   C1   O       0.00   0.0  0
 GUQ  CONST_31  N1   C11  S    C17   180.00   0.0  0
 GUQ  CONST_34  S    C11  N1   C8      0.00   0.0  0
 GUQ  CONST_35  N2   C11  N1   C8    180.00   0.0  0
 GUQ  CONST_36  O1   C10  N    C9    180.00   0.0  0
 GUQ  CONST_37  H12  C16  C15  C14   180.00   0.0  0
 GUQ  CONST_38  H11  C15  C14  C13   180.00   0.0  0
 GUQ  CONST_39  H10  C14  C13  C12   180.00   0.0  0
 GUQ  CONST_40  H9   C13  C14  C15   180.00   0.0  0
 GUQ  CONST_41  H4   C3   C2   C1    180.00   0.0  0
 GUQ  CONST_42  H6   C5   C6   C1    180.00   0.0  0
 GUQ  CONST_43  H5   C4   C3   C2    180.00   0.0  0
 GUQ  CONST_44  H3   C2   C3   C4    180.00   0.0  0
 GUQ  CONST_45  H7   N    C10  C7    180.00   0.0  0
 GUQ  Var_01    C8   C7   C6   C1   -124.15  30.0  2
 GUQ  Var_02    C2   C1   O    C       3.73  30.0  2
 GUQ  Var_03    H    C    O    C1     59.71  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
 GUQ  plan-1  N    0.020
 GUQ  plan-1  C10  0.020
 GUQ  plan-1  C6   0.020
 GUQ  plan-1  C7   0.020
 GUQ  plan-1  C8   0.020
 GUQ  plan-1  C9   0.020
 GUQ  plan-1  N1   0.020
 GUQ  plan-1  O2   0.020
 GUQ  plan-1  H7   0.020
 GUQ  plan-1  O1   0.020
 GUQ  plan-2  C1   0.020
 GUQ  plan-2  C2   0.020
 GUQ  plan-2  C3   0.020
 GUQ  plan-2  C4   0.020
 GUQ  plan-2  C5   0.020
 GUQ  plan-2  C6   0.020
 GUQ  plan-2  C7   0.020
 GUQ  plan-2  H3   0.020
 GUQ  plan-2  H4   0.020
 GUQ  plan-2  H5   0.020
 GUQ  plan-2  H6   0.020
 GUQ  plan-2  O    0.020
 GUQ  plan-3  C14  0.020
 GUQ  plan-3  C13  0.020
 GUQ  plan-3  C12  0.020
 GUQ  plan-3  C16  0.020
 GUQ  plan-3  C15  0.020
 GUQ  plan-3  C11  0.020
 GUQ  plan-3  C17  0.020
 GUQ  plan-3  N1   0.020
 GUQ  plan-3  N2   0.020
 GUQ  plan-3  S    0.020
 GUQ  plan-3  H10  0.020
 GUQ  plan-3  H9   0.020
 GUQ  plan-3  H12  0.020
 GUQ  plan-3  H11  0.020
 GUQ  plan-4  C11  0.020
 GUQ  plan-4  C8   0.020
 GUQ  plan-4  N1   0.020
 GUQ  plan-4  H8   0.020

