# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:50:05 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: {3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4cccnc14
#
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
 Q74  Q74  '{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid'  ligand  35  26  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q74
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
 Q74  F1    F  F      0  -0.302  -6.5391   1.2859  -0.0879
 Q74  C2    C  CR6    0   0.406  -5.3154   0.7723   0.0495
 Q74  C3    C  CR6    0   0.366  -4.3409   1.1215  -0.8587
 Q74  F4    F  F      0  -0.290  -4.6119   1.9600  -1.8567
 Q74  C5    C  CR16   0  -0.586  -5.0655  -0.0988   1.1052
 Q74  C6    C  CR6    0   0.565  -3.8021  -0.6239   1.2421
 Q74  F7    F  F      0  -0.294  -3.5241  -1.4606   2.2429
 Q74  C8    C  CR56   0  -0.463  -2.8038  -0.2920   0.3444
 Q74  C9    C  CR56   0   0.237  -3.0646   0.5850  -0.7175
 Q74  N10   N  N      0  -0.401  -1.9957   0.8403  -1.5336
 Q74  S11   S  S2     0   0.271  -1.1525  -0.7861   0.2922
 Q74  C12   C  CR5    0   0.094  -0.9522   0.1991  -1.1426
 Q74  C13   C  CH2    0  -0.616   0.3689   0.2256  -1.8441
 Q74  C14   C  CR5    0  -0.101   1.5334   0.1097  -0.9181
 Q74  C15   C  CR56   0  -0.007   2.1191  -1.0934  -0.4182
 Q74  C16   C  CR16   0  -0.246   1.9127  -2.4604  -0.5862
 Q74  C17   C  CR15   0  -0.017   2.2344   1.1338  -0.3429
 Q74  N18   N  NR5    0  -0.482   3.1946   0.6555   0.5001
 Q74  C19   C  CH2    0  -0.469   4.2202   1.4364   1.1412
 Q74  C20   C  C      0   0.410   5.4907   1.6242   0.2800
 Q74  O21   O  OC    -1  -0.617   6.4010   2.2576   0.8467
 Q74  O22   O  O      0  -0.588   5.4837   1.1455  -0.8636
 Q74  C23   C  CR56   0   0.495   3.1608  -0.7034   0.4565
 Q74  N24   N  N      0  -0.432   3.9624  -1.5131   1.1284
 Q74  C25   C  CR16   0  -0.095   3.7418  -2.8065   0.9438
 Q74  C26   C  CR16   0  -0.348   2.7442  -3.3224   0.1081
 Q74  H5    H  HCR6   0   0.322  -5.8559  -0.3517   1.7998
 Q74  H13   H  HCH2   0   0.298   0.3801  -0.5977  -2.5663
 Q74  H13A  H  HCH2   0   0.296   0.4117   1.1456  -2.4284
 Q74  H16   H  HCR6   0   0.259   1.1333  -2.8445  -1.2334
 Q74  H17   H  HCR5   0   0.291   2.1034   2.1977  -0.4715
 Q74  H19   H  HCH2   0   0.266   3.8014   2.4122   1.3950
 Q74  H19A  H  HCH2   0   0.263   4.4855   0.9541   2.0830
 Q74  H25   H  HCR6   0   0.253   4.3890  -3.4864   1.4863
 Q74  H26   H  HCR6   0   0.261   2.6317  -4.3938   0.0159

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
 Q74  F1   C2    single    1.334  0.020  1.334
 Q74  C2   C3    aromatic  1.377  0.020  1.377
 Q74  C2   C5    aromatic  1.391  0.020  1.391
 Q74  C3   F4    single    1.331  0.020  1.331
 Q74  C3   C9    aromatic  1.392  0.020  1.392
 Q74  C5   C6    aromatic  1.375  0.020  1.375
 Q74  C6   F7    single    1.334  0.020  1.334
 Q74  C6   C8    aromatic  1.383  0.020  1.383
 Q74  C8   C9    aromatic  1.402  0.020  1.402
 Q74  C8   S11   aromatic  1.724  0.020  1.724
 Q74  C9   N10   aromatic  1.369  0.020  1.369
 Q74  N10  C12   aromatic  1.286  0.020  1.286
 Q74  S11  C12   aromatic  1.752  0.020  1.752
 Q74  C12  C13   single    1.496  0.020  1.496
 Q74  C13  C14   single    1.492  0.020  1.492
 Q74  C14  C15   aromatic  1.428  0.020  1.428
 Q74  C14  C17   aromatic  1.368  0.020  1.368
 Q74  C15  C16   aromatic  1.393  0.020  1.393
 Q74  C15  C23   aromatic  1.415  0.020  1.415
 Q74  C16  C26   aromatic  1.384  0.020  1.384
 Q74  C17  N18   aromatic  1.364  0.020  1.364
 Q74  N18  C19   single    1.440  0.020  1.440
 Q74  N18  C23   aromatic  1.360  0.020  1.360
 Q74  C19  C20   single    1.546  0.020  1.546
 Q74  C20  O21   deloc     1.245  0.020  1.245
 Q74  C20  O22   deloc     1.240  0.020  1.240
 Q74  C23  N24   aromatic  1.323  0.020  1.323
 Q74  N24  C25   aromatic  1.325  0.020  1.325
 Q74  C25  C26   aromatic  1.400  0.020  1.400
 Q74  C5   H5    single    0.930  0.020  1.080
 Q74  C13  H13   single    0.970  0.020  1.090
 Q74  C13  H13A  single    0.970  0.020  1.090
 Q74  C16  H16   single    0.930  0.020  1.080
 Q74  C17  H17   single    0.930  0.020  1.080
 Q74  C19  H19   single    0.970  0.020  1.090
 Q74  C19  H19A  single    0.970  0.020  1.090
 Q74  C25  H25   single    0.930  0.020  1.080
 Q74  C26  H26   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
 Q74  C5    C2   C3   122.14  3.000
 Q74  C5    C2   F1   118.94  3.000
 Q74  C3    C2   F1   118.92  3.000
 Q74  C9    C3   F4   120.36  3.000
 Q74  C9    C3   C2   118.97  3.000
 Q74  F4    C3   C2   120.66  3.000
 Q74  H5    C5   C6   121.20  3.000
 Q74  H5    C5   C2   120.14  3.000
 Q74  C6    C5   C2   118.67  3.000
 Q74  C8    C6   F7   119.16  3.000
 Q74  C8    C6   C5   120.46  3.000
 Q74  F7    C6   C5   120.38  3.000
 Q74  S11   C8   C9   109.55  3.000
 Q74  S11   C8   C6   129.95  3.000
 Q74  C9    C8   C6   120.50  3.000
 Q74  N10   C9   C8   115.03  3.000
 Q74  N10   C9   C3   125.72  3.000
 Q74  C8    C9   C3   119.25  3.000
 Q74  C12   N10  C9   111.07  3.000
 Q74  C12   S11  C8    88.46  3.000
 Q74  C13   C12  S11  119.67  3.000
 Q74  C13   C12  N10  124.42  3.000
 Q74  S11   C12  N10  115.89  3.000
 Q74  H13A  C13  H13  106.28  3.000
 Q74  H13A  C13  C14  111.55  3.000
 Q74  H13   C13  C14  110.05  3.000
 Q74  H13A  C13  C12  107.51  3.000
 Q74  H13   C13  C12  107.75  3.000
 Q74  C14   C13  C12  113.38  3.000
 Q74  C17   C14  C15  105.86  3.000
 Q74  C17   C14  C13  127.07  3.000
 Q74  C15   C14  C13  127.05  3.000
 Q74  C23   C15  C16  117.02  3.000
 Q74  C23   C15  C14  106.62  3.000
 Q74  C16   C15  C14  136.36  3.000
 Q74  H16   C16  C26  120.72  3.000
 Q74  H16   C16  C15  121.79  3.000
 Q74  C26   C16  C15  117.49  3.000
 Q74  H17   C17  N18  120.30  3.000
 Q74  H17   C17  C14  128.71  3.000
 Q74  N18   C17  C14  110.98  3.000
 Q74  C23   N18  C19  125.03  3.000
 Q74  C23   N18  C17  108.24  3.000
 Q74  C19   N18  C17  125.90  3.000
 Q74  H19A  C19  H19  106.72  3.000
 Q74  H19A  C19  C20  109.56  3.000
 Q74  H19   C19  C20  109.64  3.000
 Q74  H19A  C19  N18  108.54  3.000
 Q74  H19   C19  N18  108.37  3.000
 Q74  C20   C19  N18  113.77  3.000
 Q74  O22   C20  O21  128.34  3.000
 Q74  O22   C20  C19  117.53  3.000
 Q74  O21   C20  C19  114.13  3.000
 Q74  N24   C23  N18  125.47  3.000
 Q74  N24   C23  C15  126.26  3.000
 Q74  N18   C23  C15  108.27  3.000
 Q74  C25   N24  C23  115.20  3.000
 Q74  H25   C25  C26  119.54  3.000
 Q74  H25   C25  N24  116.29  3.000
 Q74  C26   C25  N24  124.16  3.000
 Q74  H26   C26  C25  119.35  3.000
 Q74  H26   C26  C16  120.78  3.000
 Q74  C25   C26  C16  119.87  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
 Q74  CONST_01  C8   C9   C3   C2      0.00   0.0  0
 Q74  CONST_02  N10  C9   C3   C2    180.00   0.0  0
 Q74  CONST_03  C8   C6   C5   C2      0.00   0.0  0
 Q74  CONST_04  C6   C5   C2   C3      0.00   0.0  0
 Q74  CONST_05  C6   C8   C9   C3      0.00   0.0  0
 Q74  CONST_06  S11  C8   C9   C3    180.00   0.0  0
 Q74  CONST_07  C12  N10  C9   C3    180.00   0.0  0
 Q74  CONST_08  C9   C3   C2   C5      0.00   0.0  0
 Q74  CONST_09  C9   C8   C6   C5      0.00   0.0  0
 Q74  CONST_10  S11  C8   C6   C5    180.00   0.0  0
 Q74  CONST_11  N10  C9   C8   C6    180.00   0.0  0
 Q74  CONST_12  C12  S11  C8   C6    180.00   0.0  0
 Q74  CONST_13  C12  N10  C9   C8      0.00   0.0  0
 Q74  CONST_14  N10  C12  S11  C8      0.00   0.0  0
 Q74  CONST_15  C12  S11  C8   C9      0.00   0.0  0
 Q74  CONST_16  S11  C12  N10  C9      0.00   0.0  0
 Q74  CONST_17  S11  C8   C9   N10     0.00   0.0  0
 Q74  CONST_18  C26  C16  C15  C14   180.00   0.0  0
 Q74  CONST_19  N18  C23  C15  C14     0.00   0.0  0
 Q74  CONST_20  N24  C23  C15  C14   180.00   0.0  0
 Q74  CONST_21  C23  N18  C17  C14     0.00   0.0  0
 Q74  CONST_22  N18  C17  C14  C15     0.00   0.0  0
 Q74  CONST_23  C25  C26  C16  C15     0.00   0.0  0
 Q74  CONST_24  C17  N18  C23  C15     0.00   0.0  0
 Q74  CONST_25  C25  N24  C23  C15     0.00   0.0  0
 Q74  CONST_26  C17  C14  C15  C16   180.00   0.0  0
 Q74  CONST_27  N18  C23  C15  C16   180.00   0.0  0
 Q74  CONST_28  N24  C23  C15  C16     0.00   0.0  0
 Q74  CONST_29  N24  C25  C26  C16     0.00   0.0  0
 Q74  CONST_30  C23  C15  C14  C17     0.00   0.0  0
 Q74  CONST_31  N24  C23  N18  C17   180.00   0.0  0
 Q74  CONST_32  C25  N24  C23  N18   180.00   0.0  0
 Q74  CONST_33  C26  C16  C15  C23     0.00   0.0  0
 Q74  CONST_34  C26  C25  N24  C23     0.00   0.0  0
 Q74  CONST_35  C9   C3   C2   F1    180.00   0.0  0
 Q74  CONST_36  C6   C5   C2   F1    180.00   0.0  0
 Q74  CONST_37  F7   C6   C5   C2    180.00   0.0  0
 Q74  CONST_38  C5   C2   C3   F4    180.00   0.0  0
 Q74  CONST_39  C8   C9   C3   F4    180.00   0.0  0
 Q74  CONST_40  N10  C9   C3   F4      0.00   0.0  0
 Q74  CONST_41  C9   C8   C6   F7    180.00   0.0  0
 Q74  CONST_42  S11  C8   C6   F7      0.00   0.0  0
 Q74  CONST_43  C13  C12  S11  C8    180.00   0.0  0
 Q74  CONST_44  C13  C12  N10  C9    180.00   0.0  0
 Q74  CONST_45  C16  C15  C14  C13     0.00   0.0  0
 Q74  CONST_46  C23  C15  C14  C13   180.00   0.0  0
 Q74  CONST_47  N18  C17  C14  C13   180.00   0.0  0
 Q74  CONST_48  C19  N18  C17  C14   180.00   0.0  0
 Q74  CONST_49  C19  N18  C23  C15   180.00   0.0  0
 Q74  CONST_50  N24  C23  N18  C19     0.00   0.0  0
 Q74  CONST_51  H5   C5   C2   C3    180.00   0.0  0
 Q74  CONST_52  H16  C16  C15  C14     0.00   0.0  0
 Q74  CONST_53  H17  C17  C14  C15   180.00   0.0  0
 Q74  CONST_54  H26  C26  C16  C15   180.00   0.0  0
 Q74  CONST_55  H25  C25  C26  C16   180.00   0.0  0
 Q74  Var_01    C14  C13  C12  N10   147.21  30.0  2
 Q74  Var_02    C15  C14  C13  C12    85.61  30.0  2
 Q74  Var_03    C20  C19  N18  C17   -86.53  30.0  2
 Q74  Var_04    O21  C20  C19  N18  -177.53  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
 Q74  plan-1  F1   0.020
 Q74  plan-1  C2   0.020
 Q74  plan-1  C3   0.020
 Q74  plan-1  F4   0.020
 Q74  plan-1  C5   0.020
 Q74  plan-1  C6   0.020
 Q74  plan-1  F7   0.020
 Q74  plan-1  C8   0.020
 Q74  plan-1  C9   0.020
 Q74  plan-1  N10  0.020
 Q74  plan-1  S11  0.020
 Q74  plan-1  C12  0.020
 Q74  plan-1  C13  0.020
 Q74  plan-1  H5   0.020
 Q74  plan-2  C13  0.020
 Q74  plan-2  C14  0.020
 Q74  plan-2  C15  0.020
 Q74  plan-2  C16  0.020
 Q74  plan-2  C17  0.020
 Q74  plan-2  N18  0.020
 Q74  plan-2  C19  0.020
 Q74  plan-2  C23  0.020
 Q74  plan-2  N24  0.020
 Q74  plan-2  C25  0.020
 Q74  plan-2  C26  0.020
 Q74  plan-2  H16  0.020
 Q74  plan-2  H17  0.020
 Q74  plan-2  H25  0.020
 Q74  plan-2  H26  0.020
 Q74  plan-3  C19  0.020
 Q74  plan-3  C20  0.020
 Q74  plan-3  O21  0.020
 Q74  plan-3  O22  0.020

