# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:07:00 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: ~{N}-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1sccc1C(=O)Nc2ncccn2)c3sc4ccncc4n3
#
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
 P95  P95  ~{N}-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide  ligand  36  26  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P95
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
 P95  O19  O  O     0  -0.463   1.4872  -0.7227   0.0409
 P95  C19  C  C     0   0.582   2.3551   0.1362   0.0132
 P95  N20  N  NH1   0  -0.739   3.6910  -0.1473  -0.0251
 P95  C21  C  CR6   0   0.601   4.3329  -1.3739  -0.0114
 P95  N21  N  N     0  -0.415   3.6417  -2.4903   0.1319
 P95  C37  C  CR16  0  -0.007   4.3457  -3.6162   0.1353
 P95  C39  C  CR16  0  -0.360   5.7215  -3.6400   0.0018
 P95  C38  C  CR16  0  -0.012   6.3364  -2.4055  -0.1346
 P95  N22  N  N     0  -0.449   5.6532  -1.2730  -0.1434
 P95  C18  C  CR5   0  -0.090   2.0266   1.5724   0.0132
 P95  C17  C  CR15  0  -0.202   2.9423   2.6698   0.0308
 P95  C16  C  CR15  0  -0.473   2.3282   3.8741   0.0249
 P95  S15  S  S2    0   0.280   0.6143   3.7345  -0.0012
 P95  C14  C  CR5   0   0.106   0.7176   2.0163  -0.0015
 P95  N13  N  NH1   0  -0.721  -0.3958   1.2165  -0.0129
 P95  C12  C  C     0   0.560  -1.6639   1.6712  -0.0325
 P95  O12  O  O     0  -0.430  -1.9769   2.8467  -0.0477
 P95  C26  C  CR5   0  -0.089  -2.6909   0.6059  -0.0338
 P95  N30  N  N     0  -0.393  -2.4379  -0.6528  -0.0138
 P95  C29  C  CR56  0   0.261  -3.6031  -1.3680  -0.0197
 P95  C28  C  CR56  0  -0.140  -4.7737  -0.5948  -0.0458
 P95  S27  S  S2    0   0.319  -4.3623   1.0781  -0.0624
 P95  C31  C  CR16  0  -0.083  -3.7226  -2.7595  -0.0017
 P95  N32  N  N     0  -0.402  -4.8968  -3.3526  -0.0099
 P95  C33  C  CR16  0  -0.067  -6.0058  -2.5997  -0.0363
 P95  C34  C  CR16  0  -0.344  -6.0150  -1.2189  -0.0550
 P95  H1   H  HNH1  0   0.425   4.3380   0.6216  -0.1074
 P95  H2   H  HCR6  0   0.281   3.7816  -4.5344   0.2524
 P95  H3   H  HCR6  0   0.285   6.2829  -4.5617   0.0068
 P95  H4   H  HCR6  0   0.285   7.4120  -2.3243  -0.2405
 P95  H5   H  HCR5  0   0.277   4.0191   2.5831   0.0530
 P95  H6   H  HCR5  0   0.307   2.7863   4.8506   0.0354
 P95  H7   H  HNH1  0   0.450  -0.2148   0.2140   0.0045
 P95  H8   H  HCR6  0   0.284  -2.8354  -3.3830   0.0203
 P95  H9   H  HCR6  0   0.280  -6.9459  -3.1380  -0.0430
 P95  H10  H  HCR6  0   0.295  -6.9444  -0.6679  -0.0764

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
 P95  C37  N21  aromatic  1.328  0.020  1.328
 P95  C37  C39  aromatic  1.382  0.020  1.382
 P95  O19  C19  double    1.221  0.020  1.221
 P95  N21  C21  aromatic  1.321  0.020  1.321
 P95  C39  C38  aromatic  1.386  0.020  1.386
 P95  C19  N20  single    1.366  0.020  1.366
 P95  C19  C18  single    1.473  0.020  1.473
 P95  C17  C18  aromatic  1.429  0.020  1.429
 P95  C17  C16  aromatic  1.352  0.020  1.352
 P95  C21  N20  single    1.384  0.020  1.384
 P95  C21  N22  aromatic  1.331  0.020  1.331
 P95  C38  N22  aromatic  1.323  0.020  1.323
 P95  C18  C14  aromatic  1.382  0.020  1.382
 P95  C16  S15  aromatic  1.720  0.020  1.720
 P95  C14  S15  aromatic  1.721  0.020  1.721
 P95  C14  N13  single    1.371  0.020  1.371
 P95  N13  C12  single    1.347  0.020  1.347
 P95  C12  O12  double    1.217  0.020  1.217
 P95  C12  C26  single    1.480  0.020  1.480
 P95  S27  C26  aromatic  1.737  0.020  1.737
 P95  S27  C28  aromatic  1.723  0.020  1.723
 P95  C26  N30  aromatic  1.284  0.020  1.284
 P95  C28  C34  aromatic  1.389  0.020  1.389
 P95  C28  C29  aromatic  1.403  0.020  1.403
 P95  C34  C33  aromatic  1.381  0.020  1.381
 P95  N30  C29  aromatic  1.367  0.020  1.367
 P95  C29  C31  aromatic  1.397  0.020  1.397
 P95  C33  N32  aromatic  1.341  0.020  1.341
 P95  C31  N32  aromatic  1.316  0.020  1.316
 P95  N20  H1   single    0.860  0.020  1.020
 P95  C37  H2   single    0.930  0.020  1.080
 P95  C39  H3   single    0.930  0.020  1.080
 P95  C38  H4   single    0.930  0.020  1.080
 P95  C17  H5   single    0.930  0.020  1.080
 P95  C16  H6   single    0.930  0.020  1.080
 P95  N13  H7   single    0.860  0.020  1.020
 P95  C31  H8   single    0.930  0.020  1.080
 P95  C33  H9   single    0.930  0.020  1.080
 P95  C34  H10  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
 P95  C18  C19  N20  114.85  3.000
 P95  C18  C19  O19  121.81  3.000
 P95  N20  C19  O19  123.33  3.000
 P95  H1   N20  C21  112.27  3.000
 P95  H1   N20  C19  118.13  3.000
 P95  C21  N20  C19  129.56  3.000
 P95  N22  C21  N21  126.45  3.000
 P95  N22  C21  N20  113.07  3.000
 P95  N21  C21  N20  120.48  3.000
 P95  C37  N21  C21  116.07  3.000
 P95  H2   C37  C39  120.91  3.000
 P95  H2   C37  N21  116.27  3.000
 P95  C39  C37  N21  122.81  3.000
 P95  H3   C39  C38  122.03  3.000
 P95  H3   C39  C37  122.14  3.000
 P95  C38  C39  C37  115.83  3.000
 P95  H4   C38  N22  116.61  3.000
 P95  H4   C38  C39  121.11  3.000
 P95  N22  C38  C39  122.29  3.000
 P95  C38  N22  C21  116.55  3.000
 P95  C14  C18  C17  111.12  3.000
 P95  C14  C18  C19  121.61  3.000
 P95  C17  C18  C19  127.27  3.000
 P95  H5   C17  C16  121.62  3.000
 P95  H5   C17  C18  125.25  3.000
 P95  C16  C17  C18  113.13  3.000
 P95  H6   C16  S15  119.79  3.000
 P95  H6   C16  C17  127.84  3.000
 P95  S15  C16  C17  112.36  3.000
 P95  C14  S15  C16   91.22  3.000
 P95  N13  C14  S15  122.25  3.000
 P95  N13  C14  C18  125.58  3.000
 P95  S15  C14  C18  112.17  3.000
 P95  H7   N13  C12  119.97  3.000
 P95  H7   N13  C14  115.44  3.000
 P95  C12  N13  C14  124.58  3.000
 P95  C26  C12  O12  121.13  3.000
 P95  C26  C12  N13  114.22  3.000
 P95  O12  C12  N13  124.64  3.000
 P95  S27  C26  N30  117.15  3.000
 P95  N30  C26  C12  124.68  3.000
 P95  S27  C26  C12  118.17  3.000
 P95  C29  N30  C26  110.17  3.000
 P95  C31  C29  C28  118.55  3.000
 P95  C31  C29  N30  126.44  3.000
 P95  C28  C29  N30  115.02  3.000
 P95  C34  C28  S27  130.50  3.000
 P95  C34  C28  C29  119.86  3.000
 P95  S27  C28  C29  109.64  3.000
 P95  C28  S27  C26   88.03  3.000
 P95  H8   C31  N32  118.10  3.000
 P95  H8   C31  C29  120.20  3.000
 P95  N32  C31  C29  121.70  3.000
 P95  C33  N32  C31  119.03  3.000
 P95  H9   C33  C34  119.40  3.000
 P95  H9   C33  N32  116.04  3.000
 P95  C34  C33  N32  124.56  3.000
 P95  H10  C34  C33  121.05  3.000
 P95  H10  C34  C28  122.64  3.000
 P95  C33  C34  C28  116.30  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
 P95  CONST_01  C39  C37  N21  C21     0.00   0.0  0
 P95  CONST_02  C39  C38  N22  C21     0.00   0.0  0
 P95  CONST_03  C38  C39  C37  N21     0.00   0.0  0
 P95  CONST_04  C38  N22  C21  N21     0.00   0.0  0
 P95  CONST_05  N22  C21  N21  C37     0.00   0.0  0
 P95  CONST_06  N22  C38  C39  C37     0.00   0.0  0
 P95  CONST_07  S15  C16  C17  C18     0.00   0.0  0
 P95  CONST_08  C16  S15  C14  C18     0.00   0.0  0
 P95  CONST_09  S15  C14  C18  C17     0.00   0.0  0
 P95  CONST_10  C14  S15  C16  C17     0.00   0.0  0
 P95  CONST_11  C14  C18  C17  C16     0.00   0.0  0
 P95  CONST_12  C34  C28  S27  C26   180.00   0.0  0
 P95  CONST_13  C29  C28  S27  C26     0.00   0.0  0
 P95  CONST_14  C28  C29  N30  C26     0.00   0.0  0
 P95  CONST_15  C31  C29  N30  C26   180.00   0.0  0
 P95  CONST_16  C28  S27  C26  N30     0.00   0.0  0
 P95  CONST_17  S27  C28  C29  N30     0.00   0.0  0
 P95  CONST_18  C34  C28  C29  N30   180.00   0.0  0
 P95  CONST_19  N32  C31  C29  N30   180.00   0.0  0
 P95  CONST_20  C33  C34  C28  C29     0.00   0.0  0
 P95  CONST_21  S27  C26  N30  C29     0.00   0.0  0
 P95  CONST_22  C33  N32  C31  C29     0.00   0.0  0
 P95  CONST_23  N32  C33  C34  C28     0.00   0.0  0
 P95  CONST_24  N32  C31  C29  C28     0.00   0.0  0
 P95  CONST_25  C33  C34  C28  S27   180.00   0.0  0
 P95  CONST_26  C31  C29  C28  S27   180.00   0.0  0
 P95  CONST_27  C34  C28  C29  C31     0.00   0.0  0
 P95  CONST_28  C34  C33  N32  C31     0.00   0.0  0
 P95  CONST_29  C16  C17  C18  C19   180.00   0.0  0
 P95  CONST_30  S15  C14  C18  C19   180.00   0.0  0
 P95  CONST_31  C37  N21  C21  N20   180.00   0.0  0
 P95  CONST_32  C38  N22  C21  N20   180.00   0.0  0
 P95  CONST_33  N13  C14  C18  C17   180.00   0.0  0
 P95  CONST_34  N13  C14  S15  C16   180.00   0.0  0
 P95  CONST_35  C28  S27  C26  C12   180.00   0.0  0
 P95  CONST_36  C29  N30  C26  C12   180.00   0.0  0
 P95  CONST_37  H2   C37  N21  C21   180.00   0.0  0
 P95  CONST_38  H4   C38  N22  C21   180.00   0.0  0
 P95  CONST_39  H3   C39  C37  N21   180.00   0.0  0
 P95  CONST_40  H6   C16  C17  C18   180.00   0.0  0
 P95  CONST_41  H5   C17  C16  S15   180.00   0.0  0
 P95  CONST_42  H8   C31  C29  N30     0.00   0.0  0
 P95  CONST_43  H10  C34  C28  C29   180.00   0.0  0
 P95  CONST_44  H9   C33  C34  C28   180.00   0.0  0
 P95  CONST_45  C18  C19  N20  C21   180.00   0.0  0
 P95  CONST_46  C26  C12  N13  C14   180.00   0.0  0
 P95  CONST_47  N21  C21  N20  C19     0.00   0.0  0
 P95  CONST_48  N22  C21  N20  C19   180.00   0.0  0
 P95  CONST_49  C12  N13  C14  C18   180.00   0.0  0
 P95  CONST_50  C12  N13  C14  S15     0.00   0.0  0
 P95  CONST_51  H1   N20  C21  N21   180.00   0.0  0
 P95  CONST_52  H7   N13  C14  C18     0.00   0.0  0
 P95  CONST_53  C21  N20  C19  O19     0.00   0.0  0
 P95  CONST_54  O12  C12  N13  C14     0.00   0.0  0
 P95  Var_01    C17  C18  C19  O19   177.58  30.0  2
 P95  Var_02    S27  C26  C12  N13  -179.85  30.0  2

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
 P95  plan-1  C19  0.020
 P95  plan-1  C18  0.020
 P95  plan-1  C17  0.020
 P95  plan-1  C16  0.020
 P95  plan-1  S15  0.020
 P95  plan-1  C14  0.020
 P95  plan-1  N13  0.020
 P95  plan-1  H5   0.020
 P95  plan-1  H6   0.020
 P95  plan-2  N20  0.020
 P95  plan-2  C21  0.020
 P95  plan-2  N21  0.020
 P95  plan-2  C37  0.020
 P95  plan-2  C39  0.020
 P95  plan-2  C38  0.020
 P95  plan-2  N22  0.020
 P95  plan-2  H2   0.020
 P95  plan-2  H3   0.020
 P95  plan-2  H4   0.020
 P95  plan-3  C12  0.020
 P95  plan-3  C26  0.020
 P95  plan-3  N30  0.020
 P95  plan-3  C29  0.020
 P95  plan-3  C28  0.020
 P95  plan-3  S27  0.020
 P95  plan-3  C31  0.020
 P95  plan-3  N32  0.020
 P95  plan-3  C33  0.020
 P95  plan-3  C34  0.020
 P95  plan-3  H8   0.020
 P95  plan-3  H9   0.020
 P95  plan-3  H10  0.020
 P95  plan-4  O19  0.020
 P95  plan-4  C19  0.020
 P95  plan-4  N20  0.020
 P95  plan-4  C21  0.020
 P95  plan-4  C18  0.020
 P95  plan-4  H1   0.020
 P95  plan-5  C14  0.020
 P95  plan-5  N13  0.020
 P95  plan-5  C12  0.020
 P95  plan-5  O12  0.020
 P95  plan-5  C26  0.020
 P95  plan-5  H7   0.020

