# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:18:18 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (6S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)[C@H]2CN3CCSC3=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
 HO7  HO7  (6S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole  ligand  26  15  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HO7
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
 HO7  C10  C   CR16  0  -0.307   0.9292  -1.8431  -0.4352
 HO7  C13  C   CR16  0  -0.213   1.7735   0.7719  -0.0565
 HO7  C01  C   CH2   0  -0.262  -4.3560  -0.0825   1.6205
 HO7  C02  C   CH2   0  -0.575  -5.4590   0.5524   0.7798
 HO7  C04  C   CR5   0   0.293  -3.3102   0.0384  -0.4810
 HO7  C06  C   CR15  0  -0.226  -1.4848  -1.1441  -0.4283
 HO7  C07  C   CH2   0  -0.279  -2.1531  -1.2157   0.9711
 HO7  C09  C   CR6   0   0.138  -0.0164  -0.8277  -0.3548
 HO7  C11  C   CR16  0  -0.213   2.2867  -1.5726  -0.3236
 HO7  C12  C   CR6   0  -0.125   2.6961  -0.2621  -0.1348
 HO7  C14  C   CR16  0  -0.302   0.4227   0.4795  -0.1668
 HO7  N05  N   N     0  -0.450  -2.2516  -0.1305  -1.1631
 HO7  N08  N   NR5   0  -0.451  -3.4768  -0.7067   0.6591
 HO7  S03  S   S2    0   0.065  -4.6263   1.1558  -0.7355
 HO7  BR1  BR  BR    0  -0.051   4.5400   0.1253   0.0124
 HO7  H1   H   HCR6  0   0.263   0.6103  -2.8668  -0.5917
 HO7  H2   H   HCR6  0   0.278   2.0933   1.7953   0.0877
 HO7  H4   H   HCH2  0   0.271  -4.7789  -0.8166   2.3055
 HO7  H5   H   HCH2  0   0.296  -6.2213  -0.1729   0.5010
 HO7  H6   H   HCH2  0   0.299  -5.9316   1.3894   1.2871
 HO7  H7   H   HCR5  0   0.264  -1.6032  -2.1108  -0.9320
 HO7  H8   H   HCH2  0   0.265  -2.1792  -2.2269   1.3740
 HO7  H9   H   HCH2  0   0.240  -1.6465  -0.5636   1.6947
 HO7  H10  H   HCR6  0   0.279   3.0044  -2.3790  -0.3897
 HO7  H11  H   HCR6  0   0.260  -0.2965   1.2864  -0.1083
 HO7  H3   H   HCH2  0   0.243  -3.8289   0.6773   2.2114

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
 HO7  C02  S03  single    1.831  0.020  1.831
 HO7  C02  C01  single    1.525  0.020  1.525
 HO7  S03  C04  single    1.745  0.020  1.745
 HO7  C01  N08  single    1.445  0.020  1.445
 HO7  C04  N08  single    1.372  0.020  1.372
 HO7  C04  N05  double    1.271  0.020  1.271
 HO7  N08  C07  single    1.452  0.020  1.452
 HO7  N05  C06  single    1.468  0.020  1.468
 HO7  C07  C06  single    1.552  0.020  1.552
 HO7  C06  C09  single    1.504  0.020  1.504
 HO7  C10  C09  aromatic  1.390  0.020  1.390
 HO7  C10  C11  aromatic  1.389  0.020  1.389
 HO7  C09  C14  aromatic  1.392  0.020  1.392
 HO7  C14  C13  aromatic  1.386  0.020  1.386
 HO7  C11  C12  aromatic  1.386  0.020  1.386
 HO7  C13  C12  aromatic  1.388  0.020  1.388
 HO7  C12  BR1  single    1.890  0.020  1.890
 HO7  C10  H1   single    0.930  0.020  1.080
 HO7  C13  H2   single    0.930  0.020  1.080
 HO7  C01  H3   single    0.970  0.020  1.090
 HO7  C01  H4   single    0.970  0.020  1.090
 HO7  C02  H5   single    0.970  0.020  1.090
 HO7  C02  H6   single    0.970  0.020  1.090
 HO7  C06  H7   single    0.970  0.020  1.090
 HO7  C07  H8   single    0.970  0.020  1.090
 HO7  C07  H9   single    0.970  0.020  1.090
 HO7  C11  H10  single    0.930  0.020  1.080
 HO7  C14  H11  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
 HO7  H1   C10  C11  118.90  3.000
 HO7  H1   C10  C09  119.89  3.000
 HO7  C11  C10  C09  121.21  3.000
 HO7  H2   C13  C14  119.88  3.000
 HO7  H2   C13  C12  121.04  3.000
 HO7  C14  C13  C12  119.08  3.000
 HO7  H4   C01  H3   108.32  3.000
 HO7  H4   C01  N08  111.32  3.000
 HO7  H3   C01  N08  111.42  3.000
 HO7  H4   C01  C02  110.26  3.000
 HO7  H3   C01  C02  110.85  3.000
 HO7  N08  C01  C02  104.67  3.000
 HO7  H6   C02  H5   109.16  3.000
 HO7  H6   C02  S03  109.28  3.000
 HO7  H5   C02  S03  109.03  3.000
 HO7  H6   C02  C01  112.19  3.000
 HO7  H5   C02  C01  111.73  3.000
 HO7  S03  C02  C01  105.33  3.000
 HO7  S03  C04  N08  112.17  3.000
 HO7  N08  C04  N05  118.35  3.000
 HO7  S03  C04  N05  129.43  3.000
 HO7  H7   C06  N05  108.80  3.000
 HO7  H7   C06  C09  108.27  3.000
 HO7  N05  C06  C09  112.90  3.000
 HO7  H7   C06  C07  109.08  3.000
 HO7  C09  C06  C07  112.71  3.000
 HO7  N05  C06  C07  104.96  3.000
 HO7  H9   C07  H8   108.59  3.000
 HO7  H9   C07  N08  110.74  3.000
 HO7  H8   C07  N08  112.53  3.000
 HO7  H9   C07  C06  111.60  3.000
 HO7  H8   C07  C06  112.75  3.000
 HO7  N08  C07  C06  100.52  3.000
 HO7  C14  C09  C06  120.82  3.000
 HO7  C14  C09  C10  118.64  3.000
 HO7  C06  C09  C10  120.51  3.000
 HO7  H10  C11  C12  121.16  3.000
 HO7  H10  C11  C10  119.90  3.000
 HO7  C12  C11  C10  118.94  3.000
 HO7  BR1  C12  C11  119.51  3.000
 HO7  BR1  C12  C13  119.43  3.000
 HO7  C11  C12  C13  121.05  3.000
 HO7  H11  C14  C09  119.86  3.000
 HO7  H11  C14  C13  119.06  3.000
 HO7  C09  C14  C13  121.08  3.000
 HO7  C06  N05  C04  104.97  3.000
 HO7  C07  N08  C04  104.97  3.000
 HO7  C07  N08  C01  124.28  3.000
 HO7  C04  N08  C01  113.09  3.000
 HO7  C04  S03  C02   90.65  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
 HO7  CONST_01  C13  C14  C09  C10    0.00   0.0  0
 HO7  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 HO7  CONST_03  C12  C11  C10  C09    0.00   0.0  0
 HO7  CONST_04  C12  C13  C14  C09    0.00   0.0  0
 HO7  CONST_05  C14  C09  C10  C11    0.00   0.0  0
 HO7  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 HO7  CONST_07  C06  C09  C14  C13  180.00   0.0  0
 HO7  CONST_08  C11  C10  C09  C06  180.00   0.0  0
 HO7  CONST_13  S03  C04  N05  C06  180.00   0.0  0
 HO7  CONST_14  N08  C04  N05  C06    0.00   0.0  0
 HO7  CONST_17  BR1  C12  C11  C10  180.00   0.0  0
 HO7  CONST_18  BR1  C12  C13  C14  180.00   0.0  0
 HO7  CONST_19  H11  C14  C09  C10  180.00   0.0  0
 HO7  CONST_20  H10  C11  C12  C13  180.00   0.0  0
 HO7  CONST_21  H1   C10  C09  C06    0.00   0.0  0
 HO7  CONST_22  H2   C13  C14  C09  180.00   0.0  0
 HO7  Var_01    N08  C04  S03  C02   -0.93  30.0  1
 HO7  Var_02    C04  N08  C01  C02   38.60  30.0  1
 HO7  Var_03    S03  C02  C01  N08  -36.30  30.0  1
 HO7  Var_04    H8   C07  N08  C01   84.33  30.0  1
 HO7  Var_05    H5   C02  S03  C04  -98.22  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HO7  chir_01  C06  N05  C07  C09  positiv

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
 HO7  plan-1  C10  0.020
 HO7  plan-1  C13  0.020
 HO7  plan-1  C06  0.020
 HO7  plan-1  C09  0.020
 HO7  plan-1  C11  0.020
 HO7  plan-1  C12  0.020
 HO7  plan-1  C14  0.020
 HO7  plan-1  BR1  0.020
 HO7  plan-1  H1   0.020
 HO7  plan-1  H2   0.020
 HO7  plan-1  H10  0.020
 HO7  plan-1  H11  0.020
 HO7  plan-2  C01  0.020
 HO7  plan-2  C04  0.020
 HO7  plan-2  C06  0.020
 HO7  plan-2  C07  0.020
 HO7  plan-2  N05  0.020
 HO7  plan-2  N08  0.020
 HO7  plan-2  S03  0.020

