# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:08:52 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: N-{4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1sc(c2ccnc(NC(=O)c3ccccc3)c2)c(n1)c4cccc(C)c4
#
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
 T75  T75  N-{4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl}benzamide  ligand  50  29  .  2021-08-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_T75
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
 T75  O24   O  O     0  -0.435   4.2938  -1.7851   0.7066
 T75  C22   C  C     0   0.532   4.2293  -0.6278   0.3477
 T75  C23   C  CR6   0  -0.059   5.4421   0.1180  -0.1051
 T75  C29   C  CR16  0  -0.263   6.5041  -0.6175  -0.6285
 T75  C28   C  CR16  0  -0.242   7.6584   0.0238  -1.0475
 T75  C27   C  CR16  0  -0.248   7.7709   1.4038  -0.9296
 T75  C26   C  CR16  0  -0.240   6.7246   2.1401  -0.3914
 T75  C25   C  CR16  0  -0.292   5.5624   1.5014   0.0169
 T75  N19   N  NH1   0  -0.751   3.0705   0.0963   0.2957
 T75  C8    C  CR6   0   0.545   1.8006  -0.2949   0.7107
 T75  C7    C  CR16  0  -0.465   0.7032   0.3622   0.1477
 T75  N9    N  N     0  -0.423   1.6853  -1.2361   1.6289
 T75  C10   C  CR16  0  -0.051   0.4581  -1.5717   2.0166
 T75  C11   C  CR16  0  -0.379  -0.6943  -0.9875   1.5328
 T75  C6    C  CR6   0   0.155  -0.5715   0.0135   0.5659
 T75  C5    C  CR5   0  -0.319  -1.7524   0.6901   0.0288
 T75  S4    S  S2    0   0.253  -1.8037   2.4110  -0.0705
 T75  C3    C  CR5   0   0.066  -3.4292   2.3248  -0.6454
 T75  C20   C  CH2   0  -0.514  -4.2261   3.5561  -0.9170
 T75  C21   C  CH3   0  -0.661  -4.7383   4.2040   0.3694
 T75  N2    N  N     0  -0.392  -3.8780   1.1170  -0.7563
 T75  C1    C  CR5   0   0.377  -2.9509   0.1784  -0.3948
 T75  C12   C  CR6   0   0.041  -3.3034  -1.2441  -0.5187
 T75  C17   C  CR16  0  -0.316  -2.3846  -2.1805  -0.9901
 T75  C16   C  CR16  0  -0.225  -2.7533  -3.5112  -1.1081
 T75  C15   C  CR16  0  -0.307  -4.0347  -3.9178  -0.7630
 T75  C14   C  CR6   0   0.116  -4.9723  -2.9970  -0.2996
 T75  C18   C  CH3   0  -0.724  -6.3519  -3.4348   0.0986
 T75  C13   C  CR16  0  -0.344  -4.5925  -1.6629  -0.1913
 T75  H19   H  HNH1  0   0.427   3.1022   0.9623  -0.2205
 T75  H29   H  HCR6  0   0.263   6.4222  -1.6925  -0.7182
 T75  H25   H  HCR6  0   0.266   4.7680   2.0926   0.4555
 T75  H28   H  HCR6  0   0.265   8.4731  -0.5525  -1.4654
 T75  H27   H  HCR6  0   0.267   8.6743   1.9032  -1.2543
 T75  H26   H  HCR6  0   0.267   6.8133   3.2128  -0.2830
 T75  H7    H  HCR6  0   0.283   0.8510   1.1147  -0.6174
 T75  H10   H  HCR6  0   0.269   0.3942  -2.3451   2.7731
 T75  H11   H  HCR6  0   0.271  -1.6605  -1.2918   1.9089
 T75  H201  H  HCH2  0   0.263  -3.6252   4.2729  -1.4795
 T75  H202  H  HCH2  0   0.267  -5.0647   3.2700  -1.5526
 T75  H211  H  HCH3  0   0.245  -5.3519   5.0730   0.1344
 T75  H212  H  HCH3  0   0.237  -5.3447   3.5050   0.9449
 T75  H213  H  HCH3  0   0.231  -3.9153   4.5380   1.0015
 T75  H17   H  HCR6  0   0.253  -1.3913  -1.8708  -1.2871
 T75  H13   H  HCR6  0   0.244  -5.3122  -0.9322   0.1590
 T75  H16   H  HCR6  0   0.257  -2.0406  -4.2342  -1.4836
 T75  H15   H  HCR6  0   0.250  -4.3119  -4.9606  -0.8633
 T75  H181  H  HCH3  0   0.250  -6.3839  -3.7064   1.1557
 T75  H182  H  HCH3  0   0.245  -7.0840  -2.6425  -0.0544
 T75  H183  H  HCH3  0   0.245  -6.6739  -4.3074  -0.4689

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
 T75  O24  C22   double    1.213  0.020  1.213
 T75  C22  C23   single    1.494  0.020  1.494
 T75  C22  N19   single    1.367  0.020  1.367
 T75  C23  C29   aromatic  1.394  0.020  1.394
 T75  C23  C25   aromatic  1.394  0.020  1.394
 T75  C29  C28   aromatic  1.385  0.020  1.385
 T75  C28  C27   aromatic  1.390  0.020  1.390
 T75  C27  C26   aromatic  1.388  0.020  1.388
 T75  C26  C25   aromatic  1.388  0.020  1.388
 T75  N19  C8    single    1.392  0.020  1.392
 T75  C8   C7    aromatic  1.397  0.020  1.397
 T75  C8   N9    aromatic  1.320  0.020  1.320
 T75  C7   C6    aromatic  1.386  0.020  1.386
 T75  N9   C10   aromatic  1.330  0.020  1.330
 T75  C10  C11   aromatic  1.380  0.020  1.380
 T75  C11  C6    aromatic  1.397  0.020  1.397
 T75  C6   C5    single    1.463  0.020  1.463
 T75  C5   S4    aromatic  1.725  0.020  1.725
 T75  C5   C1    aromatic  1.370  0.020  1.370
 T75  S4   C3    aromatic  1.726  0.020  1.726
 T75  C3   C20   single    1.492  0.020  1.492
 T75  C3   N2    aromatic  1.293  0.020  1.293
 T75  C20  C21   single    1.529  0.020  1.529
 T75  N2   C1    aromatic  1.368  0.020  1.368
 T75  C1   C12   single    1.471  0.020  1.471
 T75  C12  C17   aromatic  1.394  0.020  1.394
 T75  C12  C13   aromatic  1.394  0.020  1.394
 T75  C17  C16   aromatic  1.386  0.020  1.386
 T75  C16  C15   aromatic  1.388  0.020  1.388
 T75  C15  C14   aromatic  1.394  0.020  1.394
 T75  C14  C18   single    1.501  0.020  1.501
 T75  C14  C13   aromatic  1.391  0.020  1.391
 T75  N19  H19   single    0.860  0.020  1.020
 T75  C29  H29   single    0.930  0.020  1.080
 T75  C25  H25   single    0.930  0.020  1.080
 T75  C28  H28   single    0.930  0.020  1.080
 T75  C27  H27   single    0.930  0.020  1.080
 T75  C26  H26   single    0.930  0.020  1.080
 T75  C7   H7    single    0.930  0.020  1.080
 T75  C10  H10   single    0.930  0.020  1.080
 T75  C11  H11   single    0.930  0.020  1.080
 T75  C20  H201  single    0.970  0.020  1.090
 T75  C20  H202  single    0.970  0.020  1.090
 T75  C21  H211  single    0.970  0.020  1.090
 T75  C21  H212  single    0.970  0.020  1.090
 T75  C21  H213  single    0.970  0.020  1.090
 T75  C17  H17   single    0.930  0.020  1.080
 T75  C13  H13   single    0.930  0.020  1.080
 T75  C16  H16   single    0.930  0.020  1.080
 T75  C15  H15   single    0.930  0.020  1.080
 T75  C18  H181  single    0.970  0.020  1.090
 T75  C18  H182  single    0.970  0.020  1.090
 T75  C18  H183  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
 T75  N19   C22  C23   114.33  3.000
 T75  N19   C22  O24   124.15  3.000
 T75  C23   C22  O24   121.51  3.000
 T75  C25   C23  C29   119.39  3.000
 T75  C25   C23  C22   122.61  3.000
 T75  C29   C23  C22   117.96  3.000
 T75  H29   C29  C28   119.87  3.000
 T75  H29   C29  C23   119.86  3.000
 T75  C28   C29  C23   120.27  3.000
 T75  H28   C28  C27   120.05  3.000
 T75  H28   C28  C29   119.85  3.000
 T75  C27   C28  C29   120.10  3.000
 T75  H27   C27  C26   120.06  3.000
 T75  H27   C27  C28   120.03  3.000
 T75  C26   C27  C28   119.91  3.000
 T75  H26   C26  C25   119.71  3.000
 T75  H26   C26  C27   120.20  3.000
 T75  C25   C26  C27   120.09  3.000
 T75  H25   C25  C26   118.84  3.000
 T75  H25   C25  C23   120.92  3.000
 T75  C26   C25  C23   120.22  3.000
 T75  H19   N19  C8    114.99  3.000
 T75  H19   N19  C22   116.58  3.000
 T75  C8    N19  C22   127.80  3.000
 T75  N9    C8   C7    123.16  3.000
 T75  N9    C8   N19   119.17  3.000
 T75  C7    C8   N19   117.65  3.000
 T75  H7    C7   C6    120.88  3.000
 T75  H7    C7   C8    120.27  3.000
 T75  C6    C7   C8    118.84  3.000
 T75  C10   N9   C8    117.60  3.000
 T75  H10   C10  C11   119.84  3.000
 T75  H10   C10  N9    115.97  3.000
 T75  C11   C10  N9    124.17  3.000
 T75  H11   C11  C6    121.42  3.000
 T75  H11   C11  C10   120.37  3.000
 T75  C6    C11  C10   118.20  3.000
 T75  C5    C6   C11   120.95  3.000
 T75  C5    C6   C7    121.01  3.000
 T75  C11   C6   C7    118.03  3.000
 T75  C1    C5   S4    109.20  3.000
 T75  C1    C5   C6    130.30  3.000
 T75  S4    C5   C6    120.44  3.000
 T75  C3    S4   C5     89.85  3.000
 T75  N2    C3   C20   124.75  3.000
 T75  N2    C3   S4    113.70  3.000
 T75  C20   C3   S4    121.50  3.000
 T75  H202  C20  H201  107.18  3.000
 T75  H202  C20  C21   110.12  3.000
 T75  H201  C20  C21   109.87  3.000
 T75  H202  C20  C3    107.48  3.000
 T75  H201  C20  C3    109.99  3.000
 T75  C21   C20  C3    112.06  3.000
 T75  H213  C21  H212  108.09  3.000
 T75  H213  C21  H211  107.82  3.000
 T75  H212  C21  H211  108.19  3.000
 T75  H213  C21  C20   111.39  3.000
 T75  H212  C21  C20   111.03  3.000
 T75  H211  C21  C20   110.19  3.000
 T75  C1    N2   C3    112.52  3.000
 T75  C12   C1   N2    118.62  3.000
 T75  C12   C1   C5    126.64  3.000
 T75  N2    C1   C5    114.72  3.000
 T75  C13   C12  C17   119.14  3.000
 T75  C13   C12  C1    119.50  3.000
 T75  C17   C12  C1    121.35  3.000
 T75  H17   C17  C16   119.71  3.000
 T75  H17   C17  C12   120.37  3.000
 T75  C16   C17  C12   119.90  3.000
 T75  H16   C16  C15   119.89  3.000
 T75  H16   C16  C17   119.72  3.000
 T75  C15   C16  C17   120.38  3.000
 T75  H15   C15  C14   119.64  3.000
 T75  H15   C15  C16   119.68  3.000
 T75  C14   C15  C16   120.68  3.000
 T75  C13   C14  C18   120.66  3.000
 T75  C13   C14  C15   118.41  3.000
 T75  C18   C14  C15   120.92  3.000
 T75  H183  C18  H182  108.10  3.000
 T75  H183  C18  H181  107.24  3.000
 T75  H182  C18  H181  107.29  3.000
 T75  H183  C18  C14   111.53  3.000
 T75  H182  C18  C14   111.60  3.000
 T75  H181  C18  C14   110.87  3.000
 T75  H13   C13  C14   119.36  3.000
 T75  H13   C13  C12   119.16  3.000
 T75  C14   C13  C12   121.48  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
 T75  CONST_01  C27   C28  C29  C23     0.00   0.0  0
 T75  CONST_02  C27   C26  C25  C23     0.00   0.0  0
 T75  CONST_03  C26   C25  C23  C29     0.00   0.0  0
 T75  CONST_04  C26   C27  C28  C29     0.00   0.0  0
 T75  CONST_05  C25   C23  C29  C28     0.00   0.0  0
 T75  CONST_06  C25   C26  C27  C28     0.00   0.0  0
 T75  CONST_07  C11   C6   C7   C8      0.00   0.0  0
 T75  CONST_08  C5    C6   C7   C8    180.00   0.0  0
 T75  CONST_09  C11   C10  N9   C8      0.00   0.0  0
 T75  CONST_10  C10   N9   C8   C7      0.00   0.0  0
 T75  CONST_11  C10   C11  C6   C7      0.00   0.0  0
 T75  CONST_14  C6    C7   C8   N9      0.00   0.0  0
 T75  CONST_15  C6    C11  C10  N9      0.00   0.0  0
 T75  CONST_16  C5    C6   C11  C10   180.00   0.0  0
 T75  CONST_19  C3    S4   C5   C6    180.00   0.0  0
 T75  CONST_20  N2    C1   C5   C6    180.00   0.0  0
 T75  CONST_21  C12   C1   C5   C6      0.00   0.0  0
 T75  CONST_22  N2    C3   S4   C5      0.00   0.0  0
 T75  CONST_23  C3    N2   C1   C5      0.00   0.0  0
 T75  CONST_26  N2    C1   C5   S4      0.00   0.0  0
 T75  CONST_27  C12   C1   C5   S4    180.00   0.0  0
 T75  CONST_28  C1    N2   C3   S4      0.00   0.0  0
 T75  CONST_29  C1    C5   S4   C3      0.00   0.0  0
 T75  CONST_30  C12   C1   N2   C3    180.00   0.0  0
 T75  CONST_33  C16   C17  C12  C1    180.00   0.0  0
 T75  CONST_34  C14   C13  C12  C1    180.00   0.0  0
 T75  CONST_35  C15   C16  C17  C12     0.00   0.0  0
 T75  CONST_36  C15   C14  C13  C12     0.00   0.0  0
 T75  CONST_37  C14   C13  C12  C17     0.00   0.0  0
 T75  CONST_38  C14   C15  C16  C17     0.00   0.0  0
 T75  CONST_39  C13   C12  C17  C16     0.00   0.0  0
 T75  CONST_40  C13   C14  C15  C16     0.00   0.0  0
 T75  CONST_41  C28   C29  C23  C22   180.00   0.0  0
 T75  CONST_42  C26   C25  C23  C22   180.00   0.0  0
 T75  CONST_43  C6    C7   C8   N19   180.00   0.0  0
 T75  CONST_44  C10   N9   C8   N19   180.00   0.0  0
 T75  CONST_45  C20   C3   S4   C5    180.00   0.0  0
 T75  CONST_46  C1    N2   C3   C20   180.00   0.0  0
 T75  CONST_47  C18   C14  C13  C12   180.00   0.0  0
 T75  CONST_48  C18   C14  C15  C16   180.00   0.0  0
 T75  CONST_49  H28   C28  C29  C23   180.00   0.0  0
 T75  CONST_50  H26   C26  C25  C23   180.00   0.0  0
 T75  CONST_51  H25   C25  C23  C29   180.00   0.0  0
 T75  CONST_52  H27   C27  C28  C29   180.00   0.0  0
 T75  CONST_53  H29   C29  C28  C27   180.00   0.0  0
 T75  CONST_54  H10   C10  N9   C8    180.00   0.0  0
 T75  CONST_55  H11   C11  C6   C7    180.00   0.0  0
 T75  CONST_56  H7    C7   C8   N9    180.00   0.0  0
 T75  CONST_57  H17   C17  C12  C1      0.00   0.0  0
 T75  CONST_58  H13   C13  C12  C1      0.00   0.0  0
 T75  CONST_59  H16   C16  C17  C12   180.00   0.0  0
 T75  CONST_60  H15   C15  C16  C17   180.00   0.0  0
 T75  CONST_61  C8    N19  C22  C23   180.00   0.0  0
 T75  CONST_64  H19   N19  C8   C7      0.00   0.0  0
 T75  CONST_65  C8    N19  C22  O24     0.00   0.0  0
 T75  Var_01    C29   C23  C22  O24    25.83  30.0  2
 T75  Var_02    C21   C20  C3   S4    -76.67  30.0  2
 T75  Var_03    H181  C18  C14  C15    89.59  30.0  2
 T75  Var_04    H211  C21  C20  C3   -177.48  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
 T75  plan-1  C6   0.020
 T75  plan-1  C5   0.020
 T75  plan-1  S4   0.020
 T75  plan-1  C3   0.020
 T75  plan-1  C20  0.020
 T75  plan-1  N2   0.020
 T75  plan-1  C1   0.020
 T75  plan-1  C12  0.020
 T75  plan-2  C22  0.020
 T75  plan-2  C23  0.020
 T75  plan-2  C29  0.020
 T75  plan-2  C28  0.020
 T75  plan-2  C27  0.020
 T75  plan-2  C26  0.020
 T75  plan-2  C25  0.020
 T75  plan-2  H29  0.020
 T75  plan-2  H25  0.020
 T75  plan-2  H28  0.020
 T75  plan-2  H27  0.020
 T75  plan-2  H26  0.020
 T75  plan-3  N19  0.020
 T75  plan-3  C8   0.020
 T75  plan-3  C7   0.020
 T75  plan-3  N9   0.020
 T75  plan-3  C10  0.020
 T75  plan-3  C11  0.020
 T75  plan-3  C6   0.020
 T75  plan-3  C5   0.020
 T75  plan-3  H7   0.020
 T75  plan-3  H10  0.020
 T75  plan-3  H11  0.020
 T75  plan-4  C1   0.020
 T75  plan-4  C12  0.020
 T75  plan-4  C17  0.020
 T75  plan-4  C16  0.020
 T75  plan-4  C15  0.020
 T75  plan-4  C14  0.020
 T75  plan-4  C18  0.020
 T75  plan-4  C13  0.020
 T75  plan-4  H17  0.020
 T75  plan-4  H13  0.020
 T75  plan-4  H16  0.020
 T75  plan-4  H15  0.020
 T75  plan-5  O24  0.020
 T75  plan-5  C22  0.020
 T75  plan-5  C23  0.020
 T75  plan-5  N19  0.020
 T75  plan-5  C8   0.020
 T75  plan-5  H19  0.020

