# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 16:06:37 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1ccc(cc1)c2c[nH]c(CNC(=O)Nc3sc(Sc4ccccn4)cn3)n2
#
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
 TUI  TUI  '(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid'  ligand  51  33  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TUI
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
 TUI  O21   O  O     0  -0.479  -0.7676  -3.0674   0.2209
 TUI  C19   C  C     0   0.746  -0.8284  -2.4651   1.2708
 TUI  N20   N  NH1   0  -0.750  -1.4226  -1.2154   1.4082
 TUI  C22   C  CR5   0   0.313  -2.0168  -0.4915   0.4138
 TUI  S23   S  S2    0   0.240  -2.5456   1.1258   0.7707
 TUI  C24   C  CR5   0  -0.398  -3.1261   1.2515  -0.8595
 TUI  S27   S  S2    0   0.101  -3.8358   2.6908  -1.5071
 TUI  C28   C  CR6   0   0.074  -5.4949   2.6329  -0.8640
 TUI  N29   N  N     0  -0.391  -5.8592   1.6094  -0.1214
 TUI  C30   C  CR16  0  -0.066  -7.1049   1.5929   0.3468
 TUI  C31   C  CR16  0  -0.331  -8.0283   2.5905   0.0889
 TUI  C32   C  CR16  0  -0.147  -7.6280   3.6641  -0.6984
 TUI  C33   C  CR16  0  -0.297  -6.3349   3.6970  -1.1864
 TUI  C25   C  CR15  0   0.036  -2.8656   0.0917  -1.5133
 TUI  N26   N  N     0  -0.402  -2.2427  -0.8842  -0.7998
 TUI  N18   N  NH1   0  -0.664  -0.3626  -2.9492   2.4491
 TUI  C17   C  CH2   0  -0.390   0.5343  -4.0703   2.4626
 TUI  C15   C  CR5   0   0.449   1.8982  -3.7069   1.9564
 TUI  N16   N  N     0  -0.461   2.2627  -2.5290   1.5287
 TUI  N14   N  NR15  0  -0.613   2.9185  -4.5866   1.8863
 TUI  C13   C  CR15  0  -0.123   4.0026  -3.9298   1.3798
 TUI  C12   C  CR5   0   0.140   3.5785  -2.6450   1.1607
 TUI  C3    C  CR6   0   0.022   4.3229  -1.5170   0.6054
 TUI  C2    C  CR16  0  -0.322   5.7040  -1.5847   0.3938
 TUI  C1    C  CR16  0  -0.325   6.4007  -0.5242  -0.1490
 TUI  C4    C  CR16  0  -0.299   3.6743  -0.3358   0.2585
 TUI  C5    C  CR16  0  -0.359   4.3619   0.7414  -0.2877
 TUI  C6    C  CR6   0   0.369   5.7333   0.6507  -0.4982
 TUI  O7    O  O2    0  -0.465   6.4971   1.6338  -1.0255
 TUI  C8    C  CH2   0  -0.293   5.8707   2.8215  -1.4187
 TUI  C9    C  C     0   0.512   6.9286   3.7210  -2.0098
 TUI  O11   O  OH1   0  -0.591   6.3893   4.8655  -2.4016
 TUI  O10   O  O     0  -0.424   8.0918   3.4421  -2.1128
 TUI  H11   H  HOH1  0   0.490   7.0673   5.4445  -2.7810
 TUI  H81   H  HCH2  0   0.274   5.0915   2.6494  -2.1718
 TUI  H82   H  HCH2  0   0.274   5.3957   3.3380  -0.5752
 TUI  H5    H  HCR6  0   0.280   3.8058   1.6329  -0.5453
 TUI  H4    H  HCR6  0   0.253   2.6062  -0.2511   0.4117
 TUI  H2    H  HCR6  0   0.248   6.2522  -2.4794   0.6623
 TUI  H1    H  HCR6  0   0.264   7.4698  -0.5977  -0.3047
 TUI  H13   H  HCR5  0   0.287   4.9448  -4.4253   1.2164
 TUI  H14   H  HNR5  0   0.421   2.8949  -5.5577   2.1559
 TUI  H171  H  HCH2  0   0.292   0.5994  -4.4343   3.4889
 TUI  H172  H  HCH2  0   0.279   0.1209  -4.8901   1.8727
 TUI  H18   H  HNH1  0   0.405  -0.3069  -2.3316   3.2429
 TUI  H20   H  HNH1  0   0.428  -1.3849  -0.7791   2.3176
 TUI  H25   H  HCR5  0   0.287  -3.1238  -0.0843  -2.5484
 TUI  H33   H  HCR6  0   0.282  -5.9888   4.5195  -1.7989
 TUI  H32   H  HCR6  0   0.281  -8.3158   4.4666  -0.9294
 TUI  H31   H  HCR6  0   0.274  -9.0294   2.5290   0.4917
 TUI  H30   H  HCR6  0   0.271  -7.3746   0.7376   0.9558

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
 TUI  O21  C19   double    1.212  0.020  1.212
 TUI  C19  N18   single    1.356  0.020  1.356
 TUI  C19  N20   single    1.391  0.020  1.391
 TUI  N20  C22   single    1.366  0.020  1.366
 TUI  N20  H20   single    0.860  0.020  1.020
 TUI  C22  N26   aromatic  1.295  0.020  1.295
 TUI  C22  S23   aromatic  1.739  0.020  1.739
 TUI  S23  C24   aromatic  1.735  0.020  1.735
 TUI  C24  C25   aromatic  1.357  0.020  1.357
 TUI  C24  S27   single    1.730  0.020  1.730
 TUI  S27  C28   single    1.780  0.020  1.780
 TUI  C28  C33   aromatic  1.393  0.020  1.393
 TUI  C28  N29   aromatic  1.316  0.020  1.316
 TUI  N29  C30   aromatic  1.331  0.020  1.331
 TUI  C30  C31   aromatic  1.384  0.020  1.384
 TUI  C30  H30   single    0.930  0.020  1.080
 TUI  C31  C32   aromatic  1.390  0.020  1.390
 TUI  C31  H31   single    0.930  0.020  1.080
 TUI  C32  C33   aromatic  1.382  0.020  1.382
 TUI  C32  H32   single    0.930  0.020  1.080
 TUI  C33  H33   single    0.930  0.020  1.080
 TUI  C25  N26   aromatic  1.360  0.020  1.360
 TUI  C25  H25   single    0.930  0.020  1.080
 TUI  N18  C17   single    1.436  0.020  1.436
 TUI  N18  H18   single    0.890  0.020  1.040
 TUI  C17  C15   single    1.499  0.020  1.499
 TUI  C17  H171  single    0.970  0.020  1.090
 TUI  C17  H172  single    0.970  0.020  1.090
 TUI  C15  N14   aromatic  1.349  0.020  1.349
 TUI  C15  N16   aromatic  1.305  0.020  1.305
 TUI  N16  C12   aromatic  1.371  0.020  1.371
 TUI  N14  C13   aromatic  1.365  0.020  1.365
 TUI  N14  H14   single    0.860  0.020  1.020
 TUI  C13  C12   aromatic  1.371  0.020  1.371
 TUI  C13  H13   single    0.930  0.020  1.080
 TUI  C12  C3    single    1.461  0.020  1.461
 TUI  C3   C4    aromatic  1.391  0.020  1.391
 TUI  C3   C2    aromatic  1.399  0.020  1.399
 TUI  C2   C1    aromatic  1.380  0.020  1.380
 TUI  C2   H2    single    0.930  0.020  1.080
 TUI  C1   C6    aromatic  1.396  0.020  1.396
 TUI  C1   H1    single    0.930  0.020  1.080
 TUI  C4   C5    aromatic  1.390  0.020  1.390
 TUI  C4   H4    single    0.930  0.020  1.080
 TUI  C5   C6    aromatic  1.390  0.020  1.390
 TUI  C5   H5    single    0.930  0.020  1.080
 TUI  C6   O7    single    1.352  0.020  1.352
 TUI  O7   C8    single    1.399  0.020  1.399
 TUI  C8   C9    single    1.509  0.020  1.509
 TUI  C8   H81   single    0.970  0.020  1.090
 TUI  C8   H82   single    0.970  0.020  1.090
 TUI  C9   O11   single    1.324  0.020  1.324
 TUI  C9   O10   double    1.201  0.020  1.201
 TUI  O11  H11   single    0.850  0.020  0.980

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
 TUI  N18   C19  N20   112.44  3.000
 TUI  N20   C19  O21   123.62  3.000
 TUI  N18   C19  O21   123.92  3.000
 TUI  H20   N20  C22   116.29  3.000
 TUI  H20   N20  C19   117.49  3.000
 TUI  C22   N20  C19   126.18  3.000
 TUI  N26   C22  S23   114.92  3.000
 TUI  S23   C22  N20   118.42  3.000
 TUI  N26   C22  N20   126.67  3.000
 TUI  C24   S23  C22    88.64  3.000
 TUI  C25   C24  S27   127.55  3.000
 TUI  S27   C24  S23   123.31  3.000
 TUI  C25   C24  S23   109.06  3.000
 TUI  C28   S27  C24   102.71  3.000
 TUI  C33   C28  N29   123.89  3.000
 TUI  N29   C28  S27   119.15  3.000
 TUI  C33   C28  S27   116.96  3.000
 TUI  C30   N29  C28   117.86  3.000
 TUI  H30   C30  C31   120.50  3.000
 TUI  H30   C30  N29   116.12  3.000
 TUI  C31   C30  N29   123.38  3.000
 TUI  H31   C31  C32   121.45  3.000
 TUI  H31   C31  C30   120.51  3.000
 TUI  C32   C31  C30   118.04  3.000
 TUI  H32   C32  C33   120.11  3.000
 TUI  H32   C32  C31   120.71  3.000
 TUI  C33   C32  C31   119.19  3.000
 TUI  H33   C33  C32   121.13  3.000
 TUI  H33   C33  C28   121.23  3.000
 TUI  C32   C33  C28   117.64  3.000
 TUI  H25   C25  N26   119.66  3.000
 TUI  H25   C25  C24   123.69  3.000
 TUI  N26   C25  C24   116.65  3.000
 TUI  C25   N26  C22   110.72  3.000
 TUI  H18   N18  C17   115.90  3.000
 TUI  H18   N18  C19   119.00  3.000
 TUI  C17   N18  C19   120.09  3.000
 TUI  H172  C17  H171  106.29  3.000
 TUI  H172  C17  C15   110.13  3.000
 TUI  H171  C17  C15   110.13  3.000
 TUI  H172  C17  N18   110.17  3.000
 TUI  H171  C17  N18   107.86  3.000
 TUI  C15   C17  N18   112.07  3.000
 TUI  N14   C15  N16   111.12  3.000
 TUI  N16   C15  C17   125.69  3.000
 TUI  N14   C15  C17   123.19  3.000
 TUI  C12   N16  C15   106.24  3.000
 TUI  H14   N14  C13   125.54  3.000
 TUI  H14   N14  C15   126.63  3.000
 TUI  C13   N14  C15   107.83  3.000
 TUI  H13   C13  C12   132.66  3.000
 TUI  H13   C13  N14   121.99  3.000
 TUI  C12   C13  N14   105.34  3.000
 TUI  C3    C12  C13   128.81  3.000
 TUI  C3    C12  N16   121.71  3.000
 TUI  C13   C12  N16   109.47  3.000
 TUI  C4    C3   C2    117.62  3.000
 TUI  C2    C3   C12   121.54  3.000
 TUI  C4    C3   C12   120.84  3.000
 TUI  H2    C2   C1    118.47  3.000
 TUI  H2    C2   C3    120.15  3.000
 TUI  C1    C2   C3    121.38  3.000
 TUI  H1    C1   C6    119.55  3.000
 TUI  H1    C1   C2    120.19  3.000
 TUI  C6    C1   C2    120.26  3.000
 TUI  H4    C4   C5    118.89  3.000
 TUI  H4    C4   C3    119.41  3.000
 TUI  C5    C4   C3    121.69  3.000
 TUI  H5    C5   C6    121.64  3.000
 TUI  H5    C5   C4    118.56  3.000
 TUI  C6    C5   C4    119.79  3.000
 TUI  O7    C6   C5    124.67  3.000
 TUI  O7    C6   C1    116.07  3.000
 TUI  C5    C6   C1    119.26  3.000
 TUI  C8    O7   C6    118.29  3.000
 TUI  H82   C8   H81   107.10  3.000
 TUI  H82   C8   C9    108.90  3.000
 TUI  H81   C8   C9    108.81  3.000
 TUI  H82   C8   O7    112.17  3.000
 TUI  H81   C8   O7    112.19  3.000
 TUI  C9    C8   O7    107.59  3.000
 TUI  O10   C9   O11   124.74  3.000
 TUI  O10   C9   C8    125.05  3.000
 TUI  O11   C9   C8    110.21  3.000
 TUI  H11   O11  C9    110.31  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
 TUI  CONST_01  C24  C25  N26  C22     0.00   0.0  0
 TUI  CONST_02  C25  C24  S23  C22     0.00   0.0  0
 TUI  CONST_03  C25  N26  C22  S23     0.00   0.0  0
 TUI  CONST_04  N26  C25  C24  S23     0.00   0.0  0
 TUI  CONST_05  N26  C22  S23  C24     0.00   0.0  0
 TUI  CONST_06  C31  C32  C33  C28     0.00   0.0  0
 TUI  CONST_07  C31  C30  N29  C28     0.00   0.0  0
 TUI  CONST_08  C32  C33  C28  N29     0.00   0.0  0
 TUI  CONST_09  C32  C31  C30  N29     0.00   0.0  0
 TUI  CONST_10  C33  C28  N29  C30     0.00   0.0  0
 TUI  CONST_11  C33  C32  C31  C30     0.00   0.0  0
 TUI  CONST_12  C12  C13  N14  C15     0.00   0.0  0
 TUI  CONST_13  C13  C12  N16  C15     0.00   0.0  0
 TUI  CONST_14  C3   C12  N16  C15   180.00   0.0  0
 TUI  CONST_15  C13  N14  C15  N16     0.00   0.0  0
 TUI  CONST_16  N14  C13  C12  N16     0.00   0.0  0
 TUI  CONST_17  C4   C3   C12  N16     0.00   0.0  0
 TUI  CONST_18  C2   C3   C12  N16   180.00   0.0  0
 TUI  CONST_19  C12  N16  C15  N14     0.00   0.0  0
 TUI  CONST_20  C3   C12  C13  N14   180.00   0.0  0
 TUI  CONST_21  C4   C3   C12  C13   180.00   0.0  0
 TUI  CONST_22  C2   C3   C12  C13     0.00   0.0  0
 TUI  CONST_23  C5   C4   C3   C12   180.00   0.0  0
 TUI  CONST_24  C1   C2   C3   C12   180.00   0.0  0
 TUI  CONST_25  C6   C5   C4   C3      0.00   0.0  0
 TUI  CONST_26  C6   C1   C2   C3      0.00   0.0  0
 TUI  CONST_27  C5   C4   C3   C2      0.00   0.0  0
 TUI  CONST_28  C5   C6   C1   C2      0.00   0.0  0
 TUI  CONST_29  C4   C3   C2   C1      0.00   0.0  0
 TUI  CONST_30  C4   C5   C6   C1      0.00   0.0  0
 TUI  CONST_31  C25  N26  C22  N20   180.00   0.0  0
 TUI  CONST_32  C24  S23  C22  N20   180.00   0.0  0
 TUI  CONST_33  S27  C24  S23  C22   180.00   0.0  0
 TUI  CONST_34  N26  C25  C24  S27   180.00   0.0  0
 TUI  CONST_35  C32  C33  C28  S27   180.00   0.0  0
 TUI  CONST_36  C30  N29  C28  S27   180.00   0.0  0
 TUI  CONST_37  C13  N14  C15  C17   180.00   0.0  0
 TUI  CONST_38  C12  N16  C15  C17   180.00   0.0  0
 TUI  CONST_39  O7   C6   C1   C2    180.00   0.0  0
 TUI  CONST_40  O7   C6   C5   C4    180.00   0.0  0
 TUI  CONST_41  H25  C25  N26  C22   180.00   0.0  0
 TUI  CONST_42  H32  C32  C33  C28   180.00   0.0  0
 TUI  CONST_43  H30  C30  N29  C28   180.00   0.0  0
 TUI  CONST_44  H33  C33  C28  N29   180.00   0.0  0
 TUI  CONST_45  H31  C31  C30  N29   180.00   0.0  0
 TUI  CONST_46  H13  C13  N14  C15   180.00   0.0  0
 TUI  CONST_47  H14  N14  C15  N16   180.00   0.0  0
 TUI  CONST_48  H4   C4   C3   C12     0.00   0.0  0
 TUI  CONST_49  H2   C2   C3   C12     0.00   0.0  0
 TUI  CONST_50  H5   C5   C4   C3    180.00   0.0  0
 TUI  CONST_51  H1   C1   C2   C3    180.00   0.0  0
 TUI  CONST_52  N26  C22  N20  C19     0.00   0.0  0
 TUI  CONST_53  S23  C22  N20  C19   180.00   0.0  0
 TUI  CONST_54  H20  N20  C22  S23     0.00   0.0  0
 TUI  CONST_55  C22  N20  C19  O21     0.00   0.0  0
 TUI  CONST_56  N18  C19  N20  C22   180.00   0.0  0
 TUI  CONST_58  C17  N18  C19  N20   180.00   0.0  0
 TUI  CONST_59  H18  N18  C19  O21   180.00   0.0  0
 TUI  CONST_60  H11  O11  C9   C8    180.00   0.0  0
 TUI  Var_01    C33  C28  S27  C24   178.47  30.0  2
 TUI  Var_02    C25  C24  S27  C28   104.31  30.0  2
 TUI  Var_03    N14  C15  C17  N18   179.28  30.0  2
 TUI  Var_04    C15  C17  N18  C19    71.40  30.0  3
 TUI  Var_05    C9   C8   O7   C6   -178.11  30.0  3
 TUI  Var_06    O11  C9   C8   O7    179.98  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
 TUI  plan-1  N20  0.020
 TUI  plan-1  C22  0.020
 TUI  plan-1  S23  0.020
 TUI  plan-1  C24  0.020
 TUI  plan-1  S27  0.020
 TUI  plan-1  C25  0.020
 TUI  plan-1  N26  0.020
 TUI  plan-1  H25  0.020
 TUI  plan-2  C8   0.020
 TUI  plan-2  C9   0.020
 TUI  plan-2  O11  0.020
 TUI  plan-2  O10  0.020
 TUI  plan-2  H11  0.020
 TUI  plan-3  C17  0.020
 TUI  plan-3  C15  0.020
 TUI  plan-3  N16  0.020
 TUI  plan-3  N14  0.020
 TUI  plan-3  C13  0.020
 TUI  plan-3  C12  0.020
 TUI  plan-3  C3   0.020
 TUI  plan-3  H13  0.020
 TUI  plan-3  H14  0.020
 TUI  plan-4  S27  0.020
 TUI  plan-4  C28  0.020
 TUI  plan-4  N29  0.020
 TUI  plan-4  C30  0.020
 TUI  plan-4  C31  0.020
 TUI  plan-4  C32  0.020
 TUI  plan-4  C33  0.020
 TUI  plan-4  H33  0.020
 TUI  plan-4  H32  0.020
 TUI  plan-4  H31  0.020
 TUI  plan-4  H30  0.020
 TUI  plan-5  C12  0.020
 TUI  plan-5  C3   0.020
 TUI  plan-5  C2   0.020
 TUI  plan-5  C1   0.020
 TUI  plan-5  C4   0.020
 TUI  plan-5  C5   0.020
 TUI  plan-5  C6   0.020
 TUI  plan-5  O7   0.020
 TUI  plan-5  H5   0.020
 TUI  plan-5  H4   0.020
 TUI  plan-5  H2   0.020
 TUI  plan-5  H1   0.020
 TUI  plan-6  O21  0.020
 TUI  plan-6  C19  0.020
 TUI  plan-6  N20  0.020
 TUI  plan-6  C22  0.020
 TUI  plan-6  N18  0.020
 TUI  plan-6  C17  0.020
 TUI  plan-6  H18  0.020
 TUI  plan-6  H20  0.020

