# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 16:43:59 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)c2csc3nccn23
#
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
 DYC  DYC  3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole  ligand  22  15  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DYC
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
 DYC  CAB  C   CR55  0   0.255   3.9781   0.2080   0.0427
 DYC  CAD  C   CR15  0  -0.212   3.9115   2.3116   0.0555
 DYC  CAE  C   CR15  0  -0.124   2.6033   1.9154   0.0418
 DYC  CAF  C   CR5   0   0.500   1.7813  -0.5365   0.0508
 DYC  CAG  C   CR15  0  -0.617   2.4567  -1.7032   0.0841
 DYC  CAI  C   CR6   0   0.077   0.3287  -0.3664   0.0265
 DYC  CAJ  C   CR16  0  -0.290  -0.4759  -1.1839   0.8191
 DYC  CAK  C   CR16  0  -0.210  -1.8560  -1.0685   0.7880
 DYC  CAL  C   CR6   0  -0.117  -2.4364  -0.1166  -0.0376
 DYC  CAM  C   CR16  0  -0.211  -1.6571   0.7105  -0.8335
 DYC  CAN  C   CR16  0  -0.294  -0.2781   0.5796  -0.7991
 DYC  NAA  N   N     0  -0.521   2.6572   0.5416   0.0257
 DYC  NAC  N   N     0  -0.464   4.7689   1.2425   0.0585
 DYC  SAH  S   S2    0   0.241   4.1842  -1.5082   0.0864
 DYC  BRA  BR  BR    0  -0.032  -4.3133   0.0580  -0.0773
 DYC  H1   H   HCR5  0   0.263   4.2799   3.3258   0.0641
 DYC  H2   H   HCR5  0   0.305   1.6843   2.4743   0.0491
 DYC  H3   H   HCR5  0   0.322   2.0260  -2.6917   0.0781
 DYC  H5   H   HCR6  0   0.274  -0.0232  -1.9116   1.4802
 DYC  H6   H   HCR6  0   0.287  -2.4612  -1.7106   1.4131
 DYC  H7   H   HCR6  0   0.288  -2.1075   1.4482  -1.4836
 DYC  H8   H   HCR6  0   0.281   0.3171   1.2091  -1.4476

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
 DYC  CAB  NAA  aromatic  1.362  0.020  1.362
 DYC  CAB  NAC  aromatic  1.302  0.020  1.302
 DYC  CAB  SAH  aromatic  1.729  0.020  1.729
 DYC  CAD  CAE  aromatic  1.367  0.020  1.367
 DYC  CAD  NAC  aromatic  1.370  0.020  1.370
 DYC  CAE  NAA  aromatic  1.375  0.020  1.375
 DYC  CAF  CAG  aromatic  1.348  0.020  1.348
 DYC  CAF  CAI  single    1.463  0.020  1.463
 DYC  CAF  NAA  aromatic  1.389  0.020  1.389
 DYC  CAG  SAH  aromatic  1.738  0.020  1.738
 DYC  CAI  CAJ  aromatic  1.394  0.020  1.394
 DYC  CAI  CAN  aromatic  1.395  0.020  1.395
 DYC  CAJ  CAK  aromatic  1.385  0.020  1.385
 DYC  CAK  CAL  aromatic  1.387  0.020  1.387
 DYC  CAL  CAM  aromatic  1.387  0.020  1.387
 DYC  CAL  BRA  single    1.885  0.020  1.885
 DYC  CAM  CAN  aromatic  1.386  0.020  1.386
 DYC  CAD  H1   single    0.930  0.020  1.080
 DYC  CAE  H2   single    0.930  0.020  1.080
 DYC  CAG  H3   single    0.930  0.020  1.080
 DYC  CAJ  H5   single    0.930  0.020  1.080
 DYC  CAK  H6   single    0.930  0.020  1.080
 DYC  CAM  H7   single    0.930  0.020  1.080
 DYC  CAN  H8   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
 DYC  SAH  CAB  NAC  135.71  3.000
 DYC  SAH  CAB  NAA  111.03  3.000
 DYC  NAC  CAB  NAA  113.23  3.000
 DYC  H1   CAD  NAC  121.31  3.000
 DYC  H1   CAD  CAE  126.81  3.000
 DYC  NAC  CAD  CAE  111.88  3.000
 DYC  H2   CAE  NAA  123.56  3.000
 DYC  H2   CAE  CAD  131.83  3.000
 DYC  NAA  CAE  CAD  104.61  3.000
 DYC  NAA  CAF  CAI  122.38  3.000
 DYC  NAA  CAF  CAG  110.85  3.000
 DYC  CAI  CAF  CAG  126.76  3.000
 DYC  H3   CAG  SAH  119.98  3.000
 DYC  H3   CAG  CAF  126.37  3.000
 DYC  SAH  CAG  CAF  113.62  3.000
 DYC  CAN  CAI  CAJ  118.90  3.000
 DYC  CAN  CAI  CAF  121.39  3.000
 DYC  CAJ  CAI  CAF  119.70  3.000
 DYC  H5   CAJ  CAK  119.10  3.000
 DYC  H5   CAJ  CAI  120.00  3.000
 DYC  CAK  CAJ  CAI  120.89  3.000
 DYC  H6   CAK  CAL  121.15  3.000
 DYC  H6   CAK  CAJ  119.68  3.000
 DYC  CAL  CAK  CAJ  119.17  3.000
 DYC  BRA  CAL  CAM  119.47  3.000
 DYC  BRA  CAL  CAK  119.51  3.000
 DYC  CAM  CAL  CAK  121.02  3.000
 DYC  H7   CAM  CAN  119.59  3.000
 DYC  H7   CAM  CAL  121.17  3.000
 DYC  CAN  CAM  CAL  119.24  3.000
 DYC  H8   CAN  CAM  118.52  3.000
 DYC  H8   CAN  CAI  120.67  3.000
 DYC  CAM  CAN  CAI  120.78  3.000
 DYC  CAF  NAA  CAE  138.62  3.000
 DYC  CAF  NAA  CAB  114.90  3.000
 DYC  CAE  NAA  CAB  106.41  3.000
 DYC  CAD  NAC  CAB  103.88  3.000
 DYC  CAG  SAH  CAB   89.59  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
 DYC  CONST_01  CAD  CAE  NAA  CAB    0.00  0.0  0
 DYC  CONST_02  CAG  CAF  NAA  CAB    0.00  0.0  0
 DYC  CONST_03  CAI  CAF  NAA  CAB  180.00  0.0  0
 DYC  CONST_04  CAE  CAD  NAC  CAB    0.00  0.0  0
 DYC  CONST_05  CAF  CAG  SAH  CAB    0.00  0.0  0
 DYC  CONST_06  CAF  NAA  CAE  CAD  180.00  0.0  0
 DYC  CONST_07  NAA  CAB  NAC  CAD    0.00  0.0  0
 DYC  CONST_08  SAH  CAB  NAC  CAD  180.00  0.0  0
 DYC  CONST_09  NAC  CAB  NAA  CAE    0.00  0.0  0
 DYC  CONST_10  SAH  CAB  NAA  CAE  180.00  0.0  0
 DYC  CONST_11  CAG  CAF  NAA  CAE  180.00  0.0  0
 DYC  CONST_12  CAI  CAF  NAA  CAE    0.00  0.0  0
 DYC  CONST_13  CAK  CAJ  CAI  CAF  180.00  0.0  0
 DYC  CONST_14  CAM  CAN  CAI  CAF  180.00  0.0  0
 DYC  CONST_15  NAC  CAB  NAA  CAF  180.00  0.0  0
 DYC  CONST_16  SAH  CAB  NAA  CAF    0.00  0.0  0
 DYC  CONST_19  NAA  CAB  SAH  CAG    0.00  0.0  0
 DYC  CONST_20  NAC  CAB  SAH  CAG  180.00  0.0  0
 DYC  CONST_21  SAH  CAG  CAF  CAI  180.00  0.0  0
 DYC  CONST_22  CAL  CAK  CAJ  CAI    0.00  0.0  0
 DYC  CONST_23  CAL  CAM  CAN  CAI    0.00  0.0  0
 DYC  CONST_25  CAM  CAN  CAI  CAJ    0.00  0.0  0
 DYC  CONST_26  CAM  CAL  CAK  CAJ    0.00  0.0  0
 DYC  CONST_27  CAN  CAI  CAJ  CAK    0.00  0.0  0
 DYC  CONST_28  CAN  CAM  CAL  CAK    0.00  0.0  0
 DYC  CONST_30  NAC  CAD  CAE  NAA    0.00  0.0  0
 DYC  CONST_31  SAH  CAG  CAF  NAA    0.00  0.0  0
 DYC  CONST_32  BRA  CAL  CAK  CAJ  180.00  0.0  0
 DYC  CONST_33  BRA  CAL  CAM  CAN  180.00  0.0  0
 DYC  CONST_34  H2   CAE  NAA  CAB  180.00  0.0  0
 DYC  CONST_35  H1   CAD  NAC  CAB  180.00  0.0  0
 DYC  CONST_36  H3   CAG  SAH  CAB  180.00  0.0  0
 DYC  CONST_37  H5   CAJ  CAI  CAF    0.00  0.0  0
 DYC  CONST_38  H8   CAN  CAI  CAF    0.00  0.0  0
 DYC  CONST_39  H6   CAK  CAJ  CAI  180.00  0.0  0
 DYC  CONST_40  H7   CAM  CAN  CAI  180.00  0.0  0

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
 DYC  plan-1  CAF  0.020
 DYC  plan-1  CAI  0.020
 DYC  plan-1  CAJ  0.020
 DYC  plan-1  CAK  0.020
 DYC  plan-1  CAL  0.020
 DYC  plan-1  CAM  0.020
 DYC  plan-1  CAN  0.020
 DYC  plan-1  BRA  0.020
 DYC  plan-1  H5   0.020
 DYC  plan-1  H6   0.020
 DYC  plan-1  H7   0.020
 DYC  plan-1  H8   0.020
 DYC  plan-2  CAB  0.020
 DYC  plan-2  CAD  0.020
 DYC  plan-2  CAE  0.020
 DYC  plan-2  CAF  0.020
 DYC  plan-2  CAG  0.020
 DYC  plan-2  CAI  0.020
 DYC  plan-2  NAA  0.020
 DYC  plan-2  NAC  0.020
 DYC  plan-2  SAH  0.020
 DYC  plan-2  H1   0.020
 DYC  plan-2  H2   0.020
 DYC  plan-2  H3   0.020

