# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 21:38:51 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)C2=CSC3=NCCN23
#
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
 A5H  A5H  3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole  ligand  24  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A5H
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
 A5H  C10  C   CH2   0  -0.315  -1.7561   1.8465  -0.4633
 A5H  C9   C   CH2   0  -0.347  -3.2447   2.2621  -0.3350
 A5H  C8   C   CR55  0   0.284  -3.1237   0.1760   0.2598
 A5H  C7   C   CR15  0  -0.625  -1.5042  -1.6669   0.5779
 A5H  C4   C   CR16  0  -0.301   1.1640   0.8366   0.7037
 A5H  C5   C   CR16  0  -0.195   2.5353   1.0052   0.6048
 A5H  C6   C   CR5   0   0.500  -0.9025  -0.4962   0.2943
 A5H  C3   C   CR6   0   0.069   0.5418  -0.2902   0.1661
 A5H  C2   C   CR16  0  -0.303   1.3256  -1.2477  -0.4767
 A5H  C1   C   CR16  0  -0.194   2.6984  -1.0940  -0.5757
 A5H  C    C   CR6   0  -0.048   3.2925   0.0361  -0.0353
 A5H  N1   N   N     0  -0.551  -1.8013   0.5462   0.1929
 A5H  N    N   N     0  -0.477  -4.0037   1.0428  -0.0360
 A5H  S    S   S2    0   0.181  -3.2494  -1.5104   0.6851
 A5H  H1   H   HCH2  0   0.261  -1.4357   1.7412  -1.5026
 A5H  H2   H   HCH2  0   0.243  -3.3731   2.9869   0.4741
 A5H  H3   H   HCR5  0   0.307  -1.0282  -2.6085   0.7974
 A5H  H4   H   HCR6  0   0.276   0.5859   1.5848   1.2290
 A5H  H5   H   HCR6  0   0.286   3.0063   1.8804   1.0304
 A5H  H6   H   HCR6  0   0.271   0.8598  -2.1181  -0.9195
 A5H  H7   H   HCR6  0   0.286   3.2937  -1.8430  -1.0795
 A5H  H8   H   HCH2  0   0.267  -1.0888   2.5416   0.0411
 A5H  H9   H   HCH2  0   0.246  -3.6110   2.7317  -1.2478
 A5H  CL   CL  CL    0  -0.121   5.0062   0.2420  -0.1651

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
 A5H  C9   N    single    1.467  0.020  1.467
 A5H  C9   C10  single    1.551  0.020  1.551
 A5H  N    C8   double    1.270  0.020  1.270
 A5H  C10  N1   single    1.457  0.020  1.457
 A5H  C8   N1   single    1.375  0.020  1.375
 A5H  C8   S    single    1.744  0.020  1.744
 A5H  N1   C6   single    1.380  0.020  1.380
 A5H  S    C7   single    1.755  0.020  1.755
 A5H  C6   C7   double    1.346  0.020  1.346
 A5H  C6   C3   single    1.465  0.020  1.465
 A5H  C3   C2   aromatic  1.394  0.020  1.394
 A5H  C3   C4   aromatic  1.395  0.020  1.395
 A5H  C2   C1   aromatic  1.385  0.020  1.385
 A5H  C4   C5   aromatic  1.385  0.020  1.385
 A5H  C1   C    aromatic  1.386  0.020  1.386
 A5H  C    C5   aromatic  1.386  0.020  1.386
 A5H  C    CL   single    1.731  0.020  1.731
 A5H  C10  H1   single    0.970  0.020  1.090
 A5H  C9   H2   single    0.970  0.020  1.090
 A5H  C7   H3   single    0.930  0.020  1.080
 A5H  C4   H4   single    0.930  0.020  1.080
 A5H  C5   H5   single    0.930  0.020  1.080
 A5H  C2   H6   single    0.930  0.020  1.080
 A5H  C1   H7   single    0.930  0.020  1.080
 A5H  C10  H8   single    0.970  0.020  1.090
 A5H  C9   H9   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
 A5H  H8  C10  H1   108.83  3.000
 A5H  H8  C10  N1   112.37  3.000
 A5H  H1  C10  N1   110.58  3.000
 A5H  H8  C10  C9   112.29  3.000
 A5H  H1  C10  C9   112.70  3.000
 A5H  N1  C10  C9    99.91  3.000
 A5H  H9  C9   H2   107.13  3.000
 A5H  H9  C9   N    110.79  3.000
 A5H  H2  C9   N    109.83  3.000
 A5H  H9  C9   C10  111.64  3.000
 A5H  H2  C9   C10  110.57  3.000
 A5H  N   C9   C10  106.90  3.000
 A5H  S   C8   N    131.83  3.000
 A5H  S   C8   N1   109.97  3.000
 A5H  N   C8   N1   118.12  3.000
 A5H  H3  C7   S    120.30  3.000
 A5H  H3  C7   C6   127.24  3.000
 A5H  S   C7   C6   112.31  3.000
 A5H  H4  C4   C3   120.49  3.000
 A5H  H4  C4   C5   118.66  3.000
 A5H  C3  C4   C5   120.82  3.000
 A5H  H5  C5   C    120.64  3.000
 A5H  H5  C5   C4   120.11  3.000
 A5H  C   C5   C4   119.25  3.000
 A5H  N1  C6   C3   121.98  3.000
 A5H  C3  C6   C7   125.55  3.000
 A5H  N1  C6   C7   112.40  3.000
 A5H  C2  C3   C6   119.87  3.000
 A5H  C2  C3   C4   118.79  3.000
 A5H  C6  C3   C4   121.32  3.000
 A5H  H6  C2   C1   119.13  3.000
 A5H  H6  C2   C3   119.94  3.000
 A5H  C1  C2   C3   120.93  3.000
 A5H  H7  C1   C    120.69  3.000
 A5H  H7  C1   C2   120.14  3.000
 A5H  C   C1   C2   119.17  3.000
 A5H  CL  C    C1   119.47  3.000
 A5H  CL  C    C5   119.49  3.000
 A5H  C1  C    C5   121.05  3.000
 A5H  C6  N1   C8   114.80  3.000
 A5H  C6  N1   C10  133.38  3.000
 A5H  C8  N1   C10  106.98  3.000
 A5H  C8  N    C9   104.84  3.000
 A5H  C7  S    C8    89.98  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
 A5H  CONST_01  C1  C2   C3   C4      0.00   0.0  0
 A5H  CONST_02  C1  C    C5   C4      0.00   0.0  0
 A5H  CONST_03  C2  C3   C4   C5      0.00   0.0  0
 A5H  CONST_04  C2  C1   C    C5      0.00   0.0  0
 A5H  CONST_05  C   C1   C2   C3      0.00   0.0  0
 A5H  CONST_06  C   C5   C4   C3      0.00   0.0  0
 A5H  CONST_07  C6  C3   C4   C5    180.00   0.0  0
 A5H  CONST_08  C1  C2   C3   C6    180.00   0.0  0
 A5H  CONST_09  C8  N    C9   C10     0.00   0.0  0
 A5H  CONST_10  N   C8   N1   C10     0.00   0.0  0
 A5H  CONST_11  S   C8   N1   C10   180.00   0.0  0
 A5H  CONST_12  N1  C8   N    C9      0.00   0.0  0
 A5H  CONST_13  S   C8   N    C9    180.00   0.0  0
 A5H  CONST_15  C6  N1   C10  C9    180.00   0.0  0
 A5H  CONST_16  N   C8   N1   C6    180.00   0.0  0
 A5H  CONST_17  S   C8   N1   C6      0.00   0.0  0
 A5H  CONST_19  CL  C    C5   C4    180.00   0.0  0
 A5H  CONST_20  CL  C    C1   C2    180.00   0.0  0
 A5H  CONST_21  H6  C2   C3   C4    180.00   0.0  0
 A5H  CONST_22  H7  C1   C    C5    180.00   0.0  0
 A5H  CONST_23  H4  C4   C3   C6      0.00   0.0  0
 A5H  CONST_24  H5  C5   C4   C3    180.00   0.0  0
 A5H  Var_01    C2  C3   C6   C7     40.26  30.0  2
 A5H  Var_02    H2  C9   N    C8   -107.56  30.0  1
 A5H  Var_03    H1  C10  N1   C8   -102.89  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
 A5H  plan-1  C4   0.020
 A5H  plan-1  C5   0.020
 A5H  plan-1  C6   0.020
 A5H  plan-1  C3   0.020
 A5H  plan-1  C2   0.020
 A5H  plan-1  C1   0.020
 A5H  plan-1  C    0.020
 A5H  plan-1  H4   0.020
 A5H  plan-1  H5   0.020
 A5H  plan-1  H6   0.020
 A5H  plan-1  H7   0.020
 A5H  plan-1  CL   0.020
 A5H  plan-2  C10  0.020
 A5H  plan-2  C9   0.020
 A5H  plan-2  C8   0.020
 A5H  plan-2  C7   0.020
 A5H  plan-2  C6   0.020
 A5H  plan-2  C3   0.020
 A5H  plan-2  N1   0.020
 A5H  plan-2  N    0.020
 A5H  plan-2  S    0.020
 A5H  plan-2  H3   0.020

