# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 05:14:06 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccn2c(NC(=O)CN3C(=O)CSc4ccccc34)c(nc12)c5ccccc5
#
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
 L0P  L0P  N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide  ligand  51  31  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_L0P
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
 L0P  C1   C  CH3   0  -0.722   5.9159  -2.2377  -1.1941
 L0P  C2   C  CR6   0  -0.064   4.5343  -2.4265  -0.6597
 L0P  C3   C  CR16  0  -0.192   3.9194  -3.6420  -0.5487
 L0P  C4   C  CR16  0  -0.396   2.6049  -3.7610  -0.0279
 L0P  C5   C  CR16  0   0.022   1.9229  -2.6620   0.3768
 L0P  C7   C  CR56  0   0.547   3.8050  -1.2885  -0.2345
 L0P  C11  C  CR16  0  -0.295   4.2537   2.8157  -0.1539
 L0P  C12  C  CR16  0  -0.240   4.3435   4.1959  -0.0706
 L0P  C15  C  CR16  0  -0.338   2.1601   2.8802   1.0165
 L0P  C16  C  CR5   0   0.431   2.0793  -0.1916   0.5959
 L0P  C18  C  C     0   0.537  -0.3005  -0.0088   0.3492
 L0P  C23  C  CR16  0  -0.300  -3.2191   1.6336  -0.8320
 L0P  C24  C  CR16  0  -0.259  -4.1413   2.4726  -1.4376
 L0P  C27  C  CR6   0  -0.188  -4.9545   0.0190  -0.4419
 L0P  C30  C  C     0   0.560  -2.7512  -1.7660   0.4047
 L0P  N6   N  N     0  -0.526   2.5346  -1.4478   0.2698
 L0P  N8   N  N     0  -0.504   4.1557  -0.0176  -0.2359
 L0P  C9   C  CR5   0   0.162   3.1030   0.6738   0.2687
 L0P  C10  C  CR6   0   0.033   3.1591   2.1344   0.3858
 L0P  C13  C  CR16  0  -0.265   3.3421   4.9277   0.5546
 L0P  C14  C  CR16  0  -0.235   2.2517   4.2618   1.0974
 L0P  N17  N  NH1   0  -0.765   0.8113  -0.0145   1.1316
 L0P  O19  O  O     0  -0.435  -0.2633  -0.1249  -0.8556
 L0P  C20  C  CH2   0  -0.495  -1.5969   0.1891   1.1137
 L0P  N21  N  NT    0  -0.557  -2.7153  -0.3995   0.4156
 L0P  C22  C  CR6   0   0.432  -3.6203   0.4130  -0.2944
 L0P  C25  C  CR16  0  -0.256  -5.4724   2.0957  -1.5436
 L0P  C26  C  CR16  0  -0.271  -5.8704   0.8583  -1.0637
 L0P  S28  S  S2    0   0.093  -5.4495  -1.5541   0.1634
 L0P  C29  C  CH2   0  -0.709  -3.9211  -2.3976  -0.3016
 L0P  H1   H  HCH3  0   0.250   6.3550  -3.1899  -1.4855
 L0P  H2   H  HCH3  0   0.250   5.9158  -1.5791  -2.0639
 L0P  H3   H  HCH3  0   0.250   6.5645  -1.7771  -0.4475
 L0P  H4   H  HCR6  0   0.266   4.4414  -4.5371  -0.8615
 L0P  H5   H  HCR6  0   0.280   2.1353  -4.7302   0.0539
 L0P  H6   H  HCR6  0   0.302   0.9221  -2.6791   0.7827
 L0P  H7   H  HCR6  0   0.254   5.0385   2.2550  -0.6430
 L0P  H8   H  HCR6  0   0.257   5.1999   4.7016  -0.4973
 L0P  H9   H  HCR6  0   0.243   1.3036   2.3913   1.4572
 L0P  H10  H  HCR6  0   0.272  -2.1831   1.9402  -0.7905
 L0P  H11  H  HCR6  0   0.267  -3.8089   3.4203  -1.8389
 L0P  H12  H  HCR6  0   0.258   3.4119   6.0057   0.6197
 L0P  H13  H  HCR6  0   0.259   1.4655   4.8182   1.5908
 L0P  H14  H  HNH1  0   0.421   0.7051   0.0133   2.1363
 L0P  H15  H  HCH2  0   0.313  -1.5238  -0.2320   2.1174
 L0P  H16  H  HCH2  0   0.323  -1.7738   1.2566   1.2481
 L0P  H17  H  HCR6  0   0.265  -6.1927   2.7484  -2.0177
 L0P  H18  H  HCR6  0   0.271  -6.8974   0.5345  -1.1739
 L0P  H19  H  HCH2  0   0.323  -3.7877  -2.3540  -1.3853
 L0P  H20  H  HCH2  0   0.327  -4.0000  -3.4408  -0.0035
 L0P  O31  O  O     0  -0.452  -1.8809  -2.4221   0.9430

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
 L0P  C25  C24  aromatic  1.388  0.020  1.388
 L0P  C25  C26  aromatic  1.386  0.020  1.386
 L0P  C24  C23  aromatic  1.386  0.020  1.386
 L0P  C26  C27  aromatic  1.389  0.020  1.389
 L0P  C12  C13  aromatic  1.389  0.020  1.389
 L0P  C12  C11  aromatic  1.386  0.020  1.386
 L0P  C13  C14  aromatic  1.388  0.020  1.388
 L0P  C23  C22  aromatic  1.393  0.020  1.393
 L0P  C11  C10  aromatic  1.398  0.020  1.398
 L0P  C27  C22  aromatic  1.399  0.020  1.399
 L0P  C27  S28  single    1.757  0.020  1.757
 L0P  C22  N21  single    1.408  0.020  1.408
 L0P  C14  C15  aromatic  1.387  0.020  1.387
 L0P  C10  C15  aromatic  1.397  0.020  1.397
 L0P  C10  C9   single    1.466  0.020  1.466
 L0P  S28  C29  single    1.807  0.020  1.807
 L0P  C20  N21  single    1.444  0.020  1.444
 L0P  C20  C18  single    1.518  0.020  1.518
 L0P  N21  C30  single    1.367  0.020  1.367
 L0P  N17  C16  single    1.388  0.020  1.388
 L0P  N17  C18  single    1.360  0.020  1.360
 L0P  C9   C16  aromatic  1.380  0.020  1.380
 L0P  C9   N8   aromatic  1.357  0.020  1.357
 L0P  C16  N6   aromatic  1.375  0.020  1.375
 L0P  C18  O19  double    1.211  0.020  1.211
 L0P  N8   C7   aromatic  1.318  0.020  1.318
 L0P  C30  C29  single    1.505  0.020  1.505
 L0P  C30  O31  double    1.216  0.020  1.216
 L0P  N6   C7   aromatic  1.376  0.020  1.376
 L0P  N6   C5   aromatic  1.364  0.020  1.364
 L0P  C7   C2   aromatic  1.417  0.020  1.417
 L0P  C5   C4   aromatic  1.355  0.020  1.355
 L0P  C2   C1   single    1.493  0.020  1.493
 L0P  C2   C3   aromatic  1.367  0.020  1.367
 L0P  C4   C3   aromatic  1.419  0.020  1.419
 L0P  C1   H1   single    0.970  0.020  1.090
 L0P  C1   H2   single    0.970  0.020  1.090
 L0P  C1   H3   single    0.970  0.020  1.090
 L0P  C3   H4   single    0.930  0.020  1.080
 L0P  C4   H5   single    0.930  0.020  1.080
 L0P  C5   H6   single    0.930  0.020  1.080
 L0P  C11  H7   single    0.930  0.020  1.080
 L0P  C12  H8   single    0.930  0.020  1.080
 L0P  C15  H9   single    0.930  0.020  1.080
 L0P  C23  H10  single    0.930  0.020  1.080
 L0P  C24  H11  single    0.930  0.020  1.080
 L0P  C13  H12  single    0.930  0.020  1.080
 L0P  C14  H13  single    0.930  0.020  1.080
 L0P  N17  H14  single    0.860  0.020  1.020
 L0P  C20  H15  single    0.970  0.020  1.090
 L0P  C20  H16  single    0.970  0.020  1.090
 L0P  C25  H17  single    0.930  0.020  1.080
 L0P  C26  H18  single    0.930  0.020  1.080
 L0P  C29  H19  single    0.970  0.020  1.090
 L0P  C29  H20  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
 L0P  H3   C1   H2   106.91  3.000
 L0P  H3   C1   H1   108.22  3.000
 L0P  H2   C1   H1   108.34  3.000
 L0P  H3   C1   C2   111.01  3.000
 L0P  H2   C1   C2   111.20  3.000
 L0P  H1   C1   C2   111.01  3.000
 L0P  C7   C2   C3   117.28  3.000
 L0P  C3   C2   C1   123.90  3.000
 L0P  C7   C2   C1   118.82  3.000
 L0P  H4   C3   C4   118.92  3.000
 L0P  H4   C3   C2   119.67  3.000
 L0P  C4   C3   C2   121.41  3.000
 L0P  H5   C4   C5   119.10  3.000
 L0P  H5   C4   C3   120.39  3.000
 L0P  C5   C4   C3   120.51  3.000
 L0P  H6   C5   N6   117.34  3.000
 L0P  H6   C5   C4   124.44  3.000
 L0P  N6   C5   C4   118.22  3.000
 L0P  N8   C7   N6   110.95  3.000
 L0P  N6   C7   C2   119.48  3.000
 L0P  N8   C7   C2   129.56  3.000
 L0P  H7   C11  C10  119.36  3.000
 L0P  H7   C11  C12  119.77  3.000
 L0P  C10  C11  C12  120.87  3.000
 L0P  H8   C12  C13  120.12  3.000
 L0P  H8   C12  C11  119.54  3.000
 L0P  C13  C12  C11  120.34  3.000
 L0P  H9   C15  C14  118.65  3.000
 L0P  H9   C15  C10  120.63  3.000
 L0P  C14  C15  C10  120.72  3.000
 L0P  N17  C16  C9   133.58  3.000
 L0P  C9   C16  N6   105.72  3.000
 L0P  N17  C16  N6   120.70  3.000
 L0P  C20  C18  O19  122.67  3.000
 L0P  O19  C18  N17  123.16  3.000
 L0P  C20  C18  N17  114.15  3.000
 L0P  H10  C23  C22  120.64  3.000
 L0P  H10  C23  C24  118.86  3.000
 L0P  C22  C23  C24  120.50  3.000
 L0P  H11  C24  C25  120.30  3.000
 L0P  H11  C24  C23  119.21  3.000
 L0P  C25  C24  C23  120.48  3.000
 L0P  S28  C27  C26  120.63  3.000
 L0P  S28  C27  C22  118.99  3.000
 L0P  C26  C27  C22  120.38  3.000
 L0P  O31  C30  C29  122.52  3.000
 L0P  O31  C30  N21  121.15  3.000
 L0P  C29  C30  N21  116.33  3.000
 L0P  C16  N6   C7   106.67  3.000
 L0P  C7   N6   C5   123.09  3.000
 L0P  C16  N6   C5   130.24  3.000
 L0P  C9   N8   C7   106.52  3.000
 L0P  C10  C9   N8   120.50  3.000
 L0P  N8   C9   C16  110.14  3.000
 L0P  C10  C9   C16  129.36  3.000
 L0P  C9   C10  C15  122.71  3.000
 L0P  C9   C10  C11  118.99  3.000
 L0P  C15  C10  C11  118.30  3.000
 L0P  H12  C13  C14  120.33  3.000
 L0P  H12  C13  C12  120.36  3.000
 L0P  C14  C13  C12  119.32  3.000
 L0P  H13  C14  C13  120.16  3.000
 L0P  H13  C14  C15  119.39  3.000
 L0P  C13  C14  C15  120.46  3.000
 L0P  H14  N17  C18  119.08  3.000
 L0P  H14  N17  C16  118.90  3.000
 L0P  C18  N17  C16  121.71  3.000
 L0P  H16  C20  H15  105.98  3.000
 L0P  H16  C20  N21  109.46  3.000
 L0P  H15  C20  N21  109.84  3.000
 L0P  H16  C20  C18  109.16  3.000
 L0P  H15  C20  C18  110.84  3.000
 L0P  N21  C20  C18  111.40  3.000
 L0P  C22  N21  C20  120.42  3.000
 L0P  C20  N21  C30  115.58  3.000
 L0P  C22  N21  C30  123.77  3.000
 L0P  N21  C22  C27  120.24  3.000
 L0P  N21  C22  C23  121.01  3.000
 L0P  C27  C22  C23  118.74  3.000
 L0P  H17  C25  C26  119.96  3.000
 L0P  H17  C25  C24  120.56  3.000
 L0P  C26  C25  C24  119.46  3.000
 L0P  H18  C26  C25  120.30  3.000
 L0P  H18  C26  C27  119.36  3.000
 L0P  C25  C26  C27  120.34  3.000
 L0P  C29  S28  C27   95.22  3.000
 L0P  H20  C29  H19  108.59  3.000
 L0P  H20  C29  S28  108.41  3.000
 L0P  H19  C29  S28  109.88  3.000
 L0P  H20  C29  C30  109.28  3.000
 L0P  H19  C29  C30  110.71  3.000
 L0P  S28  C29  C30  109.93  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
 L0P  CONST_01  C9   N8   C7   C2    180.00   0.0  0
 L0P  CONST_02  C16  N6   C7   C2    180.00   0.0  0
 L0P  CONST_03  C5   N6   C7   C2      0.00   0.0  0
 L0P  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 L0P  CONST_05  N8   C7   C2   C3    180.00   0.0  0
 L0P  CONST_06  N6   C7   C2   C3      0.00   0.0  0
 L0P  CONST_07  N6   C5   C4   C3      0.00   0.0  0
 L0P  CONST_08  C16  N6   C5   C4    180.00   0.0  0
 L0P  CONST_09  C7   N6   C5   C4      0.00   0.0  0
 L0P  CONST_10  C7   C2   C3   C4      0.00   0.0  0
 L0P  CONST_11  C9   C16  N6   C5    180.00   0.0  0
 L0P  CONST_12  N8   C7   N6   C5    180.00   0.0  0
 L0P  CONST_13  C10  C9   N8   C7    180.00   0.0  0
 L0P  CONST_14  C16  C9   N8   C7      0.00   0.0  0
 L0P  CONST_15  C9   C16  N6   C7      0.00   0.0  0
 L0P  CONST_16  C14  C13  C12  C11     0.00   0.0  0
 L0P  CONST_17  C14  C15  C10  C11     0.00   0.0  0
 L0P  CONST_18  C16  C9   C10  C11   180.00   0.0  0
 L0P  CONST_19  N8   C9   C10  C11     0.00   0.0  0
 L0P  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 L0P  CONST_21  C15  C10  C11  C12     0.00   0.0  0
 L0P  CONST_22  C9   C10  C11  C12   180.00   0.0  0
 L0P  CONST_23  C16  C9   C10  C15     0.00   0.0  0
 L0P  CONST_24  N8   C9   C10  C15   180.00   0.0  0
 L0P  CONST_25  N8   C7   N6   C16     0.00   0.0  0
 L0P  CONST_26  C26  C25  C24  C23     0.00   0.0  0
 L0P  CONST_27  C26  C27  C22  C23     0.00   0.0  0
 L0P  CONST_28  C27  C26  C25  C24     0.00   0.0  0
 L0P  CONST_29  C27  C22  C23  C24     0.00   0.0  0
 L0P  CONST_30  C10  C9   C16  N6    180.00   0.0  0
 L0P  CONST_31  N8   C9   C16  N6      0.00   0.0  0
 L0P  CONST_32  C9   N8   C7   N6      0.00   0.0  0
 L0P  CONST_33  C14  C15  C10  C9    180.00   0.0  0
 L0P  CONST_34  C13  C12  C11  C10     0.00   0.0  0
 L0P  CONST_35  C13  C14  C15  C10     0.00   0.0  0
 L0P  CONST_36  C25  C24  C23  C22     0.00   0.0  0
 L0P  CONST_37  C25  C26  C27  C22     0.00   0.0  0
 L0P  CONST_38  C29  C30  N21  C22     0.00   0.0  0
 L0P  CONST_39  N8   C7   C2   C1      0.00   0.0  0
 L0P  CONST_40  N6   C7   C2   C1    180.00   0.0  0
 L0P  CONST_41  C4   C3   C2   C1    180.00   0.0  0
 L0P  CONST_42  N17  C16  N6   C5      0.00   0.0  0
 L0P  CONST_43  N17  C16  N6   C7    180.00   0.0  0
 L0P  CONST_44  N17  C16  C9   N8    180.00   0.0  0
 L0P  CONST_45  N17  C16  C9   C10     0.00   0.0  0
 L0P  CONST_46  C29  C30  N21  C20   180.00   0.0  0
 L0P  CONST_47  O31  C30  N21  C22   180.00   0.0  0
 L0P  CONST_48  H5   C4   C3   C2    180.00   0.0  0
 L0P  CONST_49  H6   C5   C4   C3    180.00   0.0  0
 L0P  CONST_50  H4   C3   C4   C5    180.00   0.0  0
 L0P  CONST_51  H12  C13  C12  C11   180.00   0.0  0
 L0P  CONST_52  H9   C15  C10  C11   180.00   0.0  0
 L0P  CONST_53  H13  C14  C13  C12   180.00   0.0  0
 L0P  CONST_54  H7   C11  C10  C15   180.00   0.0  0
 L0P  CONST_55  H17  C25  C24  C23   180.00   0.0  0
 L0P  CONST_56  H18  C26  C25  C24   180.00   0.0  0
 L0P  CONST_57  H10  C23  C22  C27   180.00   0.0  0
 L0P  CONST_58  H8   C12  C11  C10   180.00   0.0  0
 L0P  CONST_59  H11  C24  C23  C22   180.00   0.0  0
 L0P  CONST_62  O31  C30  N21  C20     0.00   0.0  0
 L0P  CONST_64  C20  C18  N17  C16   180.00   0.0  0
 L0P  CONST_65  O19  C18  N17  C16     0.00   0.0  0
 L0P  Var_01    C30  N21  C22  C23  -146.51  30.0  1
 L0P  Var_02    C30  C29  S28  C27    60.29  30.0  1
 L0P  Var_03    S28  C29  C30  N21   -44.82  30.0  1
 L0P  Var_04    C22  N21  C20  C18  -103.35  30.0  3
 L0P  Var_05    H1   C1   C2   C3      0.42  30.0  2
 L0P  Var_06    N21  C20  C18  N17  -153.56  30.0  1

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
 L0P  plan-1  C11  0.020
 L0P  plan-1  C12  0.020
 L0P  plan-1  C15  0.020
 L0P  plan-1  C9   0.020
 L0P  plan-1  C10  0.020
 L0P  plan-1  C13  0.020
 L0P  plan-1  C14  0.020
 L0P  plan-1  H7   0.020
 L0P  plan-1  H8   0.020
 L0P  plan-1  H9   0.020
 L0P  plan-1  H12  0.020
 L0P  plan-1  H13  0.020
 L0P  plan-2  C1   0.020
 L0P  plan-2  C2   0.020
 L0P  plan-2  C3   0.020
 L0P  plan-2  C4   0.020
 L0P  plan-2  C5   0.020
 L0P  plan-2  C7   0.020
 L0P  plan-2  C16  0.020
 L0P  plan-2  N6   0.020
 L0P  plan-2  N8   0.020
 L0P  plan-2  C9   0.020
 L0P  plan-2  C10  0.020
 L0P  plan-2  N17  0.020
 L0P  plan-2  H4   0.020
 L0P  plan-2  H5   0.020
 L0P  plan-2  H6   0.020
 L0P  plan-3  C23  0.020
 L0P  plan-3  C24  0.020
 L0P  plan-3  C27  0.020
 L0P  plan-3  N21  0.020
 L0P  plan-3  C22  0.020
 L0P  plan-3  C25  0.020
 L0P  plan-3  C26  0.020
 L0P  plan-3  S28  0.020
 L0P  plan-3  H10  0.020
 L0P  plan-3  H11  0.020
 L0P  plan-3  H17  0.020
 L0P  plan-3  H18  0.020
 L0P  plan-4  C16  0.020
 L0P  plan-4  C18  0.020
 L0P  plan-4  N17  0.020
 L0P  plan-4  O19  0.020
 L0P  plan-4  C20  0.020
 L0P  plan-4  H14  0.020
 L0P  plan-5  C30  0.020
 L0P  plan-5  C20  0.020
 L0P  plan-5  N21  0.020
 L0P  plan-5  C22  0.020
 L0P  plan-5  C29  0.020
 L0P  plan-5  O31  0.020

