# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 18:07:34 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3NC(=O)c4[nH]c5ccc(Cl)cc5c4
#
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
 D90  D90  N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide  ligand  52  32  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D90
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
 D90  C1    C   CR5   0   0.209  -2.5733   0.8571  -0.2734
 D90  N1    N   NR15  0  -0.745  -2.3640   0.1394   0.8793
 D90  O1    O   O     0  -0.446  -2.4485   2.9096  -1.4074
 D90  CL1   CL  CL    0  -0.138  -5.3471  -4.6996  -0.3525
 D90  C2    C   C     0   0.514  -1.9901   2.1832  -0.5460
 D90  C3    C   CR15  0  -0.384  -3.3432   0.1250  -1.1359
 D90  C4    C   CR56  0   0.061  -3.6328  -1.1054  -0.4844
 D90  C5    C   CR56  0   0.361  -3.0151  -1.0524   0.7835
 D90  C6    C   CR16  0  -0.300  -4.3610  -2.2441  -0.8542
 D90  C7    C   CR16  0  -0.306  -3.1222  -2.0964   1.7020
 D90  C8    C   CR16  0  -0.234  -3.8459  -3.2063   1.3260
 D90  C9    C   CR6   0  -0.048  -4.4510  -3.2678   0.0587
 D90  C10   C   CR16  0  -0.262   1.2762   6.0682  -0.0064
 D90  C11   C   CR16  0  -0.281   1.9249   4.8478  -0.1027
 D90  C13   C   CR16  0  -0.259  -0.1046   6.1145   0.1336
 D90  C15   C   CR16  0  -0.287  -0.8390   4.9415   0.1900
 D90  CC1   C   C     0   0.508   2.8984   1.9892   0.4865
 D90  OC1   O   O     0  -0.432   3.5333   2.6788   1.2557
 D90  CP1   C   CR6   0   0.317  -0.1950   3.7127   0.1049
 D90  NP1   N   NH1   0  -0.766  -0.9040   2.5034   0.2072
 D90  CP2   C   CR6   0   0.299   1.1935   3.6668  -0.0565
 D90  NP2   N   NH1   0  -0.768   1.8028   2.4035  -0.1964
 D90  CZ1   C   CR5   0  -0.085   3.2714   0.5685   0.2451
 D90  NZ1   N   N     0  -0.372   4.4808   0.1342   0.3940
 D90  SZ1   S   S2    0   0.267   2.1189  -0.6519  -0.1695
 D90  CZ2   C   CR5   0  -0.279   3.3754  -1.8092  -0.1537
 D90  NZ2   N   NT    0  -0.421   4.5248  -3.8489  -0.6708
 D90  CZ3   C   CH2   0  -0.299   3.2210  -3.2698  -0.4150
 D90  CZ4   C   CH2   0  -0.299   5.4901  -3.4755   0.3503
 D90  CZ5   C   CH2   0  -0.508   5.8199  -1.9891   0.2659
 D90  CZ6   C   CR5   0   0.339   4.5549  -1.2048   0.1679
 D90  CZ7   C   CH3   0  -0.523   4.4212  -5.2828  -0.8293
 D90  HN1   H   HNR5  0   0.421  -1.9790   0.5010   1.7376
 D90  H3    H   HCR5  0   0.268  -3.6383   0.4210  -2.1295
 D90  H6    H   HCR6  0   0.276  -4.8382  -2.3105  -1.8229
 D90  H7    H   HCR6  0   0.277  -2.6527  -2.0479   2.6757
 D90  H8    H   HCR6  0   0.280  -3.9484  -4.0377   2.0096
 D90  H10   H   HCR6  0   0.266   1.8514   6.9832  -0.0499
 D90  H11   H   HCR6  0   0.274   2.9961   4.8149  -0.2392
 D90  H13   H   HCR6  0   0.266  -0.6129   7.0663   0.2096
 D90  H15   H   HCR6  0   0.273  -1.9104   4.9810   0.3270
 D90  HNP1  H   HNH1  0   0.400  -0.4785   1.7865   0.7754
 D90  HNP2  H   HNH1  0   0.417   1.4287   1.8067  -0.9207
 D90  HZ3   H   HCH2  0   0.231   2.7168  -3.7388   0.4485
 D90  HZ3A  H   HCH2  0   0.269   2.5762  -3.4395  -1.2810
 D90  HZ4   H   HCH2  0   0.208   5.1251  -3.7165   1.3627
 D90  HZ4A  H   HCH2  0   0.250   6.3997  -4.0568   0.1948
 D90  HZ5   H   HCH2  0   0.257   6.3893  -1.6811   1.1447
 D90  HZ5A  H   HCH2  0   0.256   6.4502  -1.7934  -0.6059
 D90  HZ7   H   HCH3  0   0.237   3.7190  -5.5184  -1.6303
 D90  HZ7A  H   HCH3  0   0.241   5.3919  -5.6967  -1.1028
 D90  HZ7B  H   HCH3  0   0.199   4.0771  -5.7990   0.0799

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
 D90  C1   N1    aromatic  1.374  0.020  1.374
 D90  C1   C2    single    1.474  0.020  1.474
 D90  C1   C3    aromatic  1.368  0.020  1.368
 D90  N1   C5    aromatic  1.361  0.020  1.361
 D90  O1   C2    double    1.217  0.020  1.217
 D90  CL1  C9    single    1.738  0.020  1.738
 D90  C2   NP1   single    1.360  0.020  1.360
 D90  C3   C4    aromatic  1.422  0.020  1.422
 D90  C4   C5    aromatic  1.411  0.020  1.411
 D90  C4   C6    aromatic  1.401  0.020  1.401
 D90  C5   C7    aromatic  1.395  0.020  1.395
 D90  C6   C9    aromatic  1.375  0.020  1.375
 D90  C7   C8    aromatic  1.377  0.020  1.377
 D90  C8   C9    aromatic  1.406  0.020  1.406
 D90  C10  C11   aromatic  1.386  0.020  1.386
 D90  C10  C13   aromatic  1.389  0.020  1.389
 D90  C11  CP2   aromatic  1.390  0.020  1.390
 D90  C13  C15   aromatic  1.385  0.020  1.385
 D90  C15  CP1   aromatic  1.390  0.020  1.390
 D90  CC1  OC1   double    1.213  0.020  1.213
 D90  CC1  NP2   single    1.356  0.020  1.356
 D90  CC1  CZ1   single    1.489  0.020  1.489
 D90  CP1  NP1   single    1.406  0.020  1.406
 D90  CP1  CP2   aromatic  1.399  0.020  1.399
 D90  CP2  NP2   single    1.409  0.020  1.409
 D90  CZ1  NZ1   aromatic  1.294  0.020  1.294
 D90  CZ1  SZ1   aromatic  1.729  0.020  1.729
 D90  NZ1  CZ6   aromatic  1.360  0.020  1.360
 D90  SZ1  CZ2   aromatic  1.708  0.020  1.708
 D90  CZ2  CZ3   single    1.492  0.020  1.492
 D90  CZ2  CZ6   aromatic  1.364  0.020  1.364
 D90  NZ2  CZ3   single    1.449  0.020  1.449
 D90  NZ2  CZ4   single    1.454  0.020  1.454
 D90  NZ2  CZ7   single    1.446  0.020  1.446
 D90  CZ4  CZ5   single    1.525  0.020  1.525
 D90  CZ5  CZ6   single    1.492  0.020  1.492
 D90  N1   HN1   single    0.860  0.020  1.020
 D90  C3   H3    single    0.930  0.020  1.080
 D90  C6   H6    single    0.930  0.020  1.080
 D90  C7   H7    single    0.930  0.020  1.080
 D90  C8   H8    single    0.930  0.020  1.080
 D90  C10  H10   single    0.930  0.020  1.080
 D90  C11  H11   single    0.930  0.020  1.080
 D90  C13  H13   single    0.930  0.020  1.080
 D90  C15  H15   single    0.930  0.020  1.080
 D90  NP1  HNP1  single    0.860  0.020  1.020
 D90  NP2  HNP2  single    0.860  0.020  1.020
 D90  CZ3  HZ3   single    0.970  0.020  1.090
 D90  CZ3  HZ3A  single    0.970  0.020  1.090
 D90  CZ4  HZ4   single    0.970  0.020  1.090
 D90  CZ4  HZ4A  single    0.970  0.020  1.090
 D90  CZ5  HZ5   single    0.970  0.020  1.090
 D90  CZ5  HZ5A  single    0.970  0.020  1.090
 D90  CZ7  HZ7   single    0.970  0.020  1.090
 D90  CZ7  HZ7A  single    0.970  0.020  1.090
 D90  CZ7  HZ7B  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
 D90  C3    C1   C2    125.97  3.000
 D90  C3    C1   N1    109.57  3.000
 D90  C2    C1   N1    124.39  3.000
 D90  HN1   N1   C5    123.83  3.000
 D90  HN1   N1   C1    125.82  3.000
 D90  C5    N1   C1    108.99  3.000
 D90  NP1   C2   O1    123.54  3.000
 D90  NP1   C2   C1    115.18  3.000
 D90  O1    C2   C1    121.26  3.000
 D90  H3    C3   C4    127.17  3.000
 D90  H3    C3   C1    126.02  3.000
 D90  C4    C3   C1    106.78  3.000
 D90  C6    C4   C5    119.67  3.000
 D90  C6    C4   C3    133.47  3.000
 D90  C5    C4   C3    106.86  3.000
 D90  C7    C5   C4    122.00  3.000
 D90  C7    C5   N1    130.22  3.000
 D90  C4    C5   N1    107.78  3.000
 D90  H6    C6   C9    121.33  3.000
 D90  H6    C6   C4    121.03  3.000
 D90  C9    C6   C4    117.64  3.000
 D90  H7    C7   C8    120.65  3.000
 D90  H7    C7   C5    121.72  3.000
 D90  C8    C7   C5    117.63  3.000
 D90  H8    C8   C9    119.71  3.000
 D90  H8    C8   C7    119.79  3.000
 D90  C9    C8   C7    120.50  3.000
 D90  C8    C9   C6    122.54  3.000
 D90  C8    C9   CL1   118.11  3.000
 D90  C6    C9   CL1   119.35  3.000
 D90  H10   C10  C13   120.31  3.000
 D90  H10   C10  C11   119.56  3.000
 D90  C13   C10  C11   120.13  3.000
 D90  H11   C11  CP2   120.01  3.000
 D90  H11   C11  C10   119.99  3.000
 D90  CP2   C11  C10   119.98  3.000
 D90  H13   C13  C15   119.55  3.000
 D90  H13   C13  C10   120.24  3.000
 D90  C15   C13  C10   120.21  3.000
 D90  H15   C15  CP1   119.96  3.000
 D90  H15   C15  C13   119.99  3.000
 D90  CP1   C15  C13   120.03  3.000
 D90  CZ1   CC1  NP2   114.36  3.000
 D90  CZ1   CC1  OC1   120.96  3.000
 D90  NP2   CC1  OC1   124.67  3.000
 D90  CP2   CP1  NP1   118.75  3.000
 D90  CP2   CP1  C15   119.74  3.000
 D90  NP1   CP1  C15   121.50  3.000
 D90  HNP1  NP1  CP1   116.08  3.000
 D90  HNP1  NP1  C2    118.78  3.000
 D90  CP1   NP1  C2    124.41  3.000
 D90  NP2   CP2  CP1   118.04  3.000
 D90  NP2   CP2  C11   122.06  3.000
 D90  CP1   CP2  C11   119.89  3.000
 D90  HNP2  NP2  CP2   116.13  3.000
 D90  HNP2  NP2  CC1   118.67  3.000
 D90  CP2   NP2  CC1   124.97  3.000
 D90  SZ1   CZ1  NZ1   114.44  3.000
 D90  SZ1   CZ1  CC1   123.06  3.000
 D90  NZ1   CZ1  CC1   122.42  3.000
 D90  CZ6   NZ1  CZ1   111.25  3.000
 D90  CZ2   SZ1  CZ1    89.18  3.000
 D90  CZ6   CZ2  CZ3   124.39  3.000
 D90  CZ6   CZ2  SZ1   109.76  3.000
 D90  CZ3   CZ2  SZ1   125.84  3.000
 D90  CZ7   NZ2  CZ4   112.28  3.000
 D90  CZ7   NZ2  CZ3   110.55  3.000
 D90  CZ4   NZ2  CZ3   111.76  3.000
 D90  HZ3A  CZ3  HZ3   106.51  3.000
 D90  HZ3A  CZ3  NZ2   109.20  3.000
 D90  HZ3   CZ3  NZ2   112.27  3.000
 D90  HZ3A  CZ3  CZ2   110.60  3.000
 D90  HZ3   CZ3  CZ2   109.03  3.000
 D90  NZ2   CZ3  CZ2   109.21  3.000
 D90  HZ4A  CZ4  HZ4   106.88  3.000
 D90  HZ4A  CZ4  CZ5   109.35  3.000
 D90  HZ4   CZ4  CZ5   109.60  3.000
 D90  HZ4A  CZ4  NZ2   108.46  3.000
 D90  HZ4   CZ4  NZ2   111.64  3.000
 D90  CZ5   CZ4  NZ2   110.80  3.000
 D90  HZ5A  CZ5  HZ5   106.90  3.000
 D90  HZ5A  CZ5  CZ6   110.02  3.000
 D90  HZ5   CZ5  CZ6   110.30  3.000
 D90  HZ5A  CZ5  CZ4   110.08  3.000
 D90  HZ5   CZ5  CZ4   110.08  3.000
 D90  CZ6   CZ5  CZ4   109.44  3.000
 D90  CZ5   CZ6  CZ2   121.06  3.000
 D90  CZ5   CZ6  NZ1   123.57  3.000
 D90  CZ2   CZ6  NZ1   115.37  3.000
 D90  HZ7B  CZ7  HZ7A  107.91  3.000
 D90  HZ7B  CZ7  HZ7   107.70  3.000
 D90  HZ7A  CZ7  HZ7   107.88  3.000
 D90  HZ7B  CZ7  NZ2   113.37  3.000
 D90  HZ7A  CZ7  NZ2   109.89  3.000
 D90  HZ7   CZ7  NZ2   109.92  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
 D90  CONST_01  C4   C5   N1   C1      0.00   0.0  0
 D90  CONST_02  C7   C5   N1   C1    180.00   0.0  0
 D90  CONST_03  C5   C4   C3   C1      0.00   0.0  0
 D90  CONST_04  C6   C4   C3   C1    180.00   0.0  0
 D90  CONST_05  C4   C3   C1   N1      0.00   0.0  0
 D90  CONST_06  C3   C4   C5   N1      0.00   0.0  0
 D90  CONST_07  C6   C4   C5   N1    180.00   0.0  0
 D90  CONST_08  C8   C7   C5   N1    180.00   0.0  0
 D90  CONST_09  C5   N1   C1   C3      0.00   0.0  0
 D90  CONST_10  C7   C5   C4   C3    180.00   0.0  0
 D90  CONST_11  C9   C6   C4   C3    180.00   0.0  0
 D90  CONST_12  C8   C7   C5   C4      0.00   0.0  0
 D90  CONST_13  C8   C9   C6   C4      0.00   0.0  0
 D90  CONST_14  C9   C6   C4   C5      0.00   0.0  0
 D90  CONST_15  C9   C8   C7   C5      0.00   0.0  0
 D90  CONST_16  C7   C5   C4   C6      0.00   0.0  0
 D90  CONST_17  C7   C8   C9   C6      0.00   0.0  0
 D90  CONST_18  CP1  CP2  C11  C10     0.00   0.0  0
 D90  CONST_19  CP1  C15  C13  C10     0.00   0.0  0
 D90  CONST_20  C15  C13  C10  C11     0.00   0.0  0
 D90  CONST_21  C15  CP1  CP2  C11     0.00   0.0  0
 D90  CONST_22  CP2  C11  C10  C13     0.00   0.0  0
 D90  CONST_23  CP2  CP1  C15  C13     0.00   0.0  0
 D90  CONST_24  CZ2  CZ6  NZ1  CZ1     0.00   0.0  0
 D90  CONST_25  CZ6  CZ2  SZ1  CZ1     0.00   0.0  0
 D90  CONST_26  CZ2  SZ1  CZ1  NZ1     0.00   0.0  0
 D90  CONST_27  SZ1  CZ2  CZ6  NZ1     0.00   0.0  0
 D90  CONST_28  CZ6  NZ1  CZ1  SZ1     0.00   0.0  0
 D90  CONST_29  C4   C6   C9   CL1   180.00   0.0  0
 D90  CONST_30  C7   C8   C9   CL1   180.00   0.0  0
 D90  CONST_31  C5   N1   C1   C2    180.00   0.0  0
 D90  CONST_32  C4   C3   C1   C2    180.00   0.0  0
 D90  CONST_33  NP2  CP2  C11  C10   180.00   0.0  0
 D90  CONST_34  NP1  CP1  CP2  C11   180.00   0.0  0
 D90  CONST_35  NP1  CP1  C15  C13   180.00   0.0  0
 D90  CONST_36  NP2  CP2  CP1  C15   180.00   0.0  0
 D90  CONST_37  CZ6  NZ1  CZ1  CC1   180.00   0.0  0
 D90  CONST_38  CZ2  SZ1  CZ1  CC1   180.00   0.0  0
 D90  CONST_39  H3   C3   C1   N1    180.00   0.0  0
 D90  CONST_40  H7   C7   C5   N1      0.00   0.0  0
 D90  CONST_41  HN1  N1   C1   C3    180.00   0.0  0
 D90  CONST_42  H6   C6   C4   C3      0.00   0.0  0
 D90  CONST_43  H8   C8   C7   C5    180.00   0.0  0
 D90  CONST_44  H15  C15  C13  C10   180.00   0.0  0
 D90  CONST_45  H13  C13  C10  C11   180.00   0.0  0
 D90  CONST_46  H11  C11  C10  C13   180.00   0.0  0
 D90  CONST_47  H10  C10  C13  C15   180.00   0.0  0
 D90  CONST_48  CP1  NP1  C2   C1    180.00   0.0  0
 D90  CONST_49  CZ1  CC1  NP2  CP2   180.00   0.0  0
 D90  CONST_56  CP1  NP1  C2   O1      0.00   0.0  0
 D90  CONST_57  CP2  NP2  CC1  OC1     0.00   0.0  0
 D90  Var_01    CZ4  CZ5  CZ6  NZ1   163.86  30.0  1
 D90  Var_02    NZ2  CZ3  CZ2  SZ1   164.60  30.0  1
 D90  Var_03    CZ4  NZ2  CZ3  CZ2    49.88  30.0  1
 D90  Var_04    CZ6  CZ5  CZ4  NZ2    47.79  30.0  1
 D90  Var_05    CZ5  CZ4  NZ2  CZ3   -68.60  30.0  1
 D90  Var_06    O1   C2   C1   N1   -161.85  30.0  2
 D90  Var_07    NZ1  CZ1  CC1  OC1   -26.59  30.0  2
 D90  Var_08    HZ7  CZ7  NZ2  CZ3    56.75  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
 D90  plan-1  C10   0.020
 D90  plan-1  C11   0.020
 D90  plan-1  C13   0.020
 D90  plan-1  C15   0.020
 D90  plan-1  CP1   0.020
 D90  plan-1  NP1   0.020
 D90  plan-1  CP2   0.020
 D90  plan-1  NP2   0.020
 D90  plan-1  H10   0.020
 D90  plan-1  H11   0.020
 D90  plan-1  H13   0.020
 D90  plan-1  H15   0.020
 D90  plan-2  C1    0.020
 D90  plan-2  N1    0.020
 D90  plan-2  CL1   0.020
 D90  plan-2  C2    0.020
 D90  plan-2  C3    0.020
 D90  plan-2  C4    0.020
 D90  plan-2  C5    0.020
 D90  plan-2  C6    0.020
 D90  plan-2  C7    0.020
 D90  plan-2  C8    0.020
 D90  plan-2  C9    0.020
 D90  plan-2  HN1   0.020
 D90  plan-2  H3    0.020
 D90  plan-2  H6    0.020
 D90  plan-2  H7    0.020
 D90  plan-2  H8    0.020
 D90  plan-3  CC1   0.020
 D90  plan-3  CZ1   0.020
 D90  plan-3  NZ1   0.020
 D90  plan-3  SZ1   0.020
 D90  plan-3  CZ2   0.020
 D90  plan-3  CZ3   0.020
 D90  plan-3  CZ5   0.020
 D90  plan-3  CZ6   0.020
 D90  plan-4  C1    0.020
 D90  plan-4  O1    0.020
 D90  plan-4  C2    0.020
 D90  plan-4  CP1   0.020
 D90  plan-4  NP1   0.020
 D90  plan-4  HNP1  0.020
 D90  plan-5  CC1   0.020
 D90  plan-5  OC1   0.020
 D90  plan-5  CP2   0.020
 D90  plan-5  NP2   0.020
 D90  plan-5  CZ1   0.020
 D90  plan-5  HNP2  0.020

