# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 18:22:01 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4
#
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
 SK8  SK8  6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole  ligand  33  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SK8
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
 SK8  C1   C  CR16  0  -0.284  -2.2125  -0.1478   0.7542
 SK8  C2   C  CR16  0  -0.382  -3.5822  -0.3548   0.7539
 SK8  C3   C  CR6   0   0.526  -4.0873  -1.4689   0.1110
 SK8  C4   C  CR16  0  -0.385  -3.2615  -2.3783  -0.5220
 SK8  C5   C  CR16  0  -0.264  -1.8943  -2.1537  -0.5178
 SK8  C6   C  CR6   0   0.001  -1.3483  -1.0318   0.1075
 SK8  C7   C  CR5   0   0.085   0.1014  -0.8296   0.1017
 SK8  C8   C  CR5   0   0.341   0.8199   0.3502   0.0595
 SK8  N9   N  N     0  -0.481   2.1350  -0.0456   0.1115
 SK8  C10  C  CR55  0   0.278   2.1436  -1.3881   0.1655
 SK8  N11  N  N     0  -0.460   0.9505  -1.9054   0.1609
 SK8  S12  S  S2    0   0.091   3.7486  -2.0649   0.2510
 SK8  C13  C  CH2   0  -0.564   4.4206  -0.4460  -0.2842
 SK8  C14  C  CH2   0  -0.251   3.4186   0.6191   0.1626
 SK8  C15  C  CR6   0   0.111   0.4148   1.7430  -0.0796
 SK8  C16  C  CR16  0  -0.354  -0.5807   2.1165  -0.9823
 SK8  C17  C  CR16  0  -0.037  -0.9339   3.4502  -1.0835
 SK8  N18  N  N     0  -0.410  -0.3688   4.4210  -0.3727
 SK8  C19  C  CR16  0  -0.045   0.5821   4.0677   0.4818
 SK8  C20  C  CR16  0  -0.353   1.0042   2.7613   0.6686
 SK8  F21  F  F     0  -0.304  -5.4097  -1.6761   0.1094
 SK8  H1   H  HCR6  0   0.248  -1.8206   0.7096   1.2843
 SK8  H2   H  HCR6  0   0.261  -4.2448   0.3341   1.2598
 SK8  H3   H  HCR6  0   0.259  -3.6775  -3.2476  -1.0128
 SK8  H4   H  HCR6  0   0.245  -1.2428  -2.8599  -1.0144
 SK8  H5   H  HCH2  0   0.292   5.3970  -0.2923   0.1663
 SK8  H6   H  HCH2  0   0.278   3.4480   1.4769  -0.5064
 SK8  H7   H  HCR6  0   0.260  -1.0686   1.3847  -1.6107
 SK8  H8   H  HCR6  0   0.252  -1.7099   3.7486  -1.7792
 SK8  H9   H  HCR6  0   0.247   1.0340   4.8624   1.0649
 SK8  H10  H  HCR6  0   0.244   1.7631   2.5558   1.4112
 SK8  H11  H  HCH2  0   0.292   4.5278  -0.4519  -1.3673
 SK8  H12  H  HCH2  0   0.263   3.6302   0.9543   1.1796

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
 SK8  S12  C10  single    1.744  0.020  1.744
 SK8  S12  C13  single    1.833  0.020  1.833
 SK8  N11  C10  aromatic  1.300  0.020  1.300
 SK8  N11  C7   aromatic  1.372  0.020  1.372
 SK8  C4   C5   aromatic  1.385  0.020  1.385
 SK8  C4   C3   aromatic  1.382  0.020  1.382
 SK8  C5   C6   aromatic  1.396  0.020  1.396
 SK8  C10  N9   aromatic  1.344  0.020  1.344
 SK8  C13  C14  single    1.529  0.020  1.529
 SK8  C7   C6   single    1.464  0.020  1.464
 SK8  C7   C8   aromatic  1.382  0.020  1.382
 SK8  F21  C3   single    1.338  0.020  1.338
 SK8  C3   C2   aromatic  1.382  0.020  1.382
 SK8  C6   C1   aromatic  1.395  0.020  1.395
 SK8  N9   C14  single    1.446  0.020  1.446
 SK8  N9   C8   aromatic  1.374  0.020  1.374
 SK8  C8   C15  single    1.457  0.020  1.457
 SK8  C1   C2   aromatic  1.385  0.020  1.385
 SK8  C15  C16  aromatic  1.395  0.020  1.395
 SK8  C15  C20  aromatic  1.394  0.020  1.394
 SK8  C16  C17  aromatic  1.383  0.020  1.383
 SK8  C20  C19  aromatic  1.386  0.020  1.386
 SK8  C17  N18  aromatic  1.329  0.020  1.329
 SK8  C19  N18  aromatic  1.326  0.020  1.326
 SK8  C1   H1   single    0.930  0.020  1.080
 SK8  C2   H2   single    0.930  0.020  1.080
 SK8  C4   H3   single    0.930  0.020  1.080
 SK8  C5   H4   single    0.930  0.020  1.080
 SK8  C13  H5   single    0.970  0.020  1.090
 SK8  C14  H6   single    0.970  0.020  1.090
 SK8  C16  H7   single    0.930  0.020  1.080
 SK8  C17  H8   single    0.930  0.020  1.080
 SK8  C19  H9   single    0.930  0.020  1.080
 SK8  C20  H10  single    0.930  0.020  1.080
 SK8  C13  H11  single    0.970  0.020  1.090
 SK8  C14  H12  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
 SK8  H1   C1   C6   120.33  3.000
 SK8  H1   C1   C2   118.48  3.000
 SK8  C6   C1   C2   121.18  3.000
 SK8  H2   C2   C3   120.48  3.000
 SK8  H2   C2   C1   120.70  3.000
 SK8  C3   C2   C1   118.82  3.000
 SK8  F21  C3   C4   119.21  3.000
 SK8  F21  C3   C2   119.11  3.000
 SK8  C4   C3   C2   121.68  3.000
 SK8  H3   C4   C5   120.75  3.000
 SK8  H3   C4   C3   120.46  3.000
 SK8  C5   C4   C3   118.80  3.000
 SK8  H4   C5   C6   119.66  3.000
 SK8  H4   C5   C4   119.16  3.000
 SK8  C6   C5   C4   121.18  3.000
 SK8  C7   C6   C5   119.78  3.000
 SK8  C7   C6   C1   121.85  3.000
 SK8  C5   C6   C1   118.34  3.000
 SK8  N11  C7   C8   110.43  3.000
 SK8  C8   C7   C6   129.27  3.000
 SK8  N11  C7   C6   120.30  3.000
 SK8  C15  C8   N9   123.01  3.000
 SK8  C15  C8   C7   132.41  3.000
 SK8  N9   C8   C7   104.51  3.000
 SK8  C14  N9   C10  116.88  3.000
 SK8  C14  N9   C8   135.91  3.000
 SK8  C10  N9   C8   107.18  3.000
 SK8  S12  C10  N11  133.64  3.000
 SK8  N11  C10  N9   113.04  3.000
 SK8  S12  C10  N9   113.31  3.000
 SK8  C10  N11  C7   104.84  3.000
 SK8  C13  S12  C10   88.87  3.000
 SK8  H11  C13  H5   108.96  3.000
 SK8  H11  C13  C14  111.04  3.000
 SK8  H5   C13  C14  111.67  3.000
 SK8  H11  C13  S12  108.78  3.000
 SK8  H5   C13  S12  109.48  3.000
 SK8  C14  C13  S12  106.84  3.000
 SK8  H12  C14  H6   109.00  3.000
 SK8  H12  C14  C13  111.05  3.000
 SK8  H6   C14  C13  110.59  3.000
 SK8  H12  C14  N9   110.25  3.000
 SK8  H6   C14  N9   111.37  3.000
 SK8  C13  C14  N9   104.54  3.000
 SK8  C20  C15  C16  116.96  3.000
 SK8  C20  C15  C8   121.96  3.000
 SK8  C16  C15  C8   121.07  3.000
 SK8  H7   C16  C17  119.67  3.000
 SK8  H7   C16  C15  121.14  3.000
 SK8  C17  C16  C15  119.19  3.000
 SK8  H8   C17  N18  116.52  3.000
 SK8  H8   C17  C16  119.67  3.000
 SK8  N18  C17  C16  123.81  3.000
 SK8  C19  N18  C17  117.05  3.000
 SK8  H9   C19  C20  119.45  3.000
 SK8  H9   C19  N18  116.74  3.000
 SK8  C20  C19  N18  123.81  3.000
 SK8  H10  C20  C19  119.04  3.000
 SK8  H10  C20  C15  121.76  3.000
 SK8  C19  C20  C15  119.18  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
 SK8  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 SK8  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 SK8  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 SK8  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 SK8  CONST_07  C7   C6   C1   C2    180.00   0.0  0
 SK8  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 SK8  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 SK8  CONST_10  C7   C6   C5   C4    180.00   0.0  0
 SK8  CONST_13  C10  N11  C7   C6    180.00   0.0  0
 SK8  CONST_14  N9   C8   C7   C6    180.00   0.0  0
 SK8  CONST_15  C15  C8   C7   C6      0.00   0.0  0
 SK8  CONST_16  N9   C10  N11  C7      0.00   0.0  0
 SK8  CONST_17  C10  N9   C8   C7      0.00   0.0  0
 SK8  CONST_20  C10  N11  C7   C8      0.00   0.0  0
 SK8  CONST_21  N11  C10  N9   C8      0.00   0.0  0
 SK8  CONST_22  C17  C16  C15  C8    180.00   0.0  0
 SK8  CONST_23  C19  C20  C15  C8    180.00   0.0  0
 SK8  CONST_24  N11  C7   C8   N9      0.00   0.0  0
 SK8  CONST_27  C15  C8   N9   C10   180.00   0.0  0
 SK8  CONST_28  C15  C8   C7   N11   180.00   0.0  0
 SK8  CONST_29  N18  C17  C16  C15     0.00   0.0  0
 SK8  CONST_30  N18  C19  C20  C15     0.00   0.0  0
 SK8  CONST_31  C19  C20  C15  C16     0.00   0.0  0
 SK8  CONST_32  C19  N18  C17  C16     0.00   0.0  0
 SK8  CONST_33  C20  C15  C16  C17     0.00   0.0  0
 SK8  CONST_34  C20  C19  N18  C17     0.00   0.0  0
 SK8  CONST_35  C15  C8   N9   C14     0.00   0.0  0
 SK8  CONST_36  F21  C3   C2   C1    180.00   0.0  0
 SK8  CONST_37  F21  C3   C4   C5    180.00   0.0  0
 SK8  CONST_38  H4   C5   C6   C1    180.00   0.0  0
 SK8  CONST_39  H3   C4   C3   C2    180.00   0.0  0
 SK8  CONST_40  H1   C1   C2   C3    180.00   0.0  0
 SK8  CONST_41  H2   C2   C3   C4    180.00   0.0  0
 SK8  CONST_42  H7   C16  C15  C8      0.00   0.0  0
 SK8  CONST_43  H10  C20  C15  C8      0.00   0.0  0
 SK8  CONST_44  H8   C17  C16  C15   180.00   0.0  0
 SK8  CONST_45  H9   C19  C20  C15   180.00   0.0  0
 SK8  Var_01    C13  C14  N9   C8   -160.84  30.0  1
 SK8  Var_02    S12  C13  C14  N9    -31.04  30.0  1
 SK8  Var_03    C14  C13  S12  C10    26.90  30.0  1

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
 SK8  plan-1  C1   0.020
 SK8  plan-1  C2   0.020
 SK8  plan-1  C3   0.020
 SK8  plan-1  C4   0.020
 SK8  plan-1  C5   0.020
 SK8  plan-1  C6   0.020
 SK8  plan-1  C7   0.020
 SK8  plan-1  F21  0.020
 SK8  plan-1  H1   0.020
 SK8  plan-1  H2   0.020
 SK8  plan-1  H3   0.020
 SK8  plan-1  H4   0.020
 SK8  plan-2  C8   0.020
 SK8  plan-2  C15  0.020
 SK8  plan-2  C16  0.020
 SK8  plan-2  C17  0.020
 SK8  plan-2  N18  0.020
 SK8  plan-2  C19  0.020
 SK8  plan-2  C20  0.020
 SK8  plan-2  H7   0.020
 SK8  plan-2  H8   0.020
 SK8  plan-2  H9   0.020
 SK8  plan-2  H10  0.020
 SK8  plan-3  C6   0.020
 SK8  plan-3  C7   0.020
 SK8  plan-3  C8   0.020
 SK8  plan-3  N9   0.020
 SK8  plan-3  C10  0.020
 SK8  plan-3  N11  0.020
 SK8  plan-3  S12  0.020
 SK8  plan-3  C14  0.020
 SK8  plan-3  C15  0.020

