# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 06:09:42 2021
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1scc(n1)c2ccc(F)c(F)c2
#
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
 JUT  JUT  4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine  ligand  20  14  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JUT
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
 JUT  CAN  C  CR16  0  -0.498  47.1298  43.9332  -7.0906
 JUT  CAL  C  CR6   0   0.437  46.7792  45.2426  -6.8597
 JUT  FAM  F  F     0  -0.307  47.1850  46.2028  -7.6965
 JUT  CAJ  C  CR6   0   0.382  46.0023  45.5889  -5.7657
 JUT  FAK  F  F     0  -0.304  45.6834  46.8726  -5.5725
 JUT  CAI  C  CR16  0  -0.389  45.5694  44.6152  -4.8929
 JUT  CAH  C  CR16  0  -0.291  45.9184  43.2911  -5.1192
 JUT  CAG  C  CR6   0   0.060  46.7014  42.9317  -6.2152
 JUT  CAD  C  CR5   0   0.387  47.0670  41.5272  -6.4364
 JUT  NAC  N  N     0  -0.462  46.5633  40.5725  -5.5891
 JUT  CAB  C  CR5   0   0.273  46.9766  39.3873  -5.9108
 JUT  NAA  N  NH2   0  -0.821  46.5994  38.2488  -5.2919
 JUT  SAF  S  S2    0   0.182  48.0351  39.3488  -7.2980
 JUT  CAE  C  CR15  0  -0.602  47.8820  41.0628  -7.4194
 JUT  H1   H  HCR6  0   0.283  47.7356  43.7068  -7.9586
 JUT  H2   H  HCR6  0   0.293  44.9646  44.8893  -4.0384
 JUT  H3   H  HCR6  0   0.267  45.5781  42.5305  -4.4315
 JUT  H4   H  HNH2  0   0.407  47.1643  37.4231  -5.3978
 JUT  H5   H  HNH2  0   0.404  46.1729  38.3531  -4.3851
 JUT  H6   H  HCR5  0   0.300  48.4017  41.6056  -8.1921

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
 JUT  CAE  SAF  aromatic  1.725  0.020  1.725
 JUT  CAE  CAD  aromatic  1.359  0.020  1.359
 JUT  FAM  CAL  single    1.337  0.020  1.337
 JUT  CAN  CAL  aromatic  1.375  0.020  1.375
 JUT  CAN  CAG  aromatic  1.397  0.020  1.397
 JUT  SAF  CAB  aromatic  1.745  0.020  1.745
 JUT  CAL  CAJ  aromatic  1.386  0.020  1.386
 JUT  CAD  CAG  single    1.468  0.020  1.468
 JUT  CAD  NAC  aromatic  1.372  0.020  1.372
 JUT  CAG  CAH  aromatic  1.394  0.020  1.394
 JUT  CAB  NAC  aromatic  1.296  0.020  1.296
 JUT  CAB  NAA  single    1.350  0.020  1.350
 JUT  CAJ  FAK  single    1.337  0.020  1.337
 JUT  CAJ  CAI  aromatic  1.377  0.020  1.377
 JUT  CAH  CAI  aromatic  1.388  0.020  1.388
 JUT  CAN  H1   single    0.930  0.020  1.080
 JUT  CAI  H2   single    0.930  0.020  1.080
 JUT  CAH  H3   single    0.930  0.020  1.080
 JUT  NAA  H4   single    0.890  0.020  1.040
 JUT  NAA  H5   single    0.890  0.020  1.040
 JUT  CAE  H6   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
 JUT  H1   CAN  CAG  121.60  3.000
 JUT  H1   CAN  CAL  118.45  3.000
 JUT  CAG  CAN  CAL  119.94  3.000
 JUT  CAJ  CAL  FAM  119.01  3.000
 JUT  CAJ  CAL  CAN  120.89  3.000
 JUT  FAM  CAL  CAN  120.10  3.000
 JUT  CAI  CAJ  FAK  120.82  3.000
 JUT  CAI  CAJ  CAL  119.99  3.000
 JUT  FAK  CAJ  CAL  119.20  3.000
 JUT  H2   CAI  CAH  120.73  3.000
 JUT  H2   CAI  CAJ  119.79  3.000
 JUT  CAH  CAI  CAJ  119.48  3.000
 JUT  H3   CAH  CAG  119.72  3.000
 JUT  H3   CAH  CAI  119.25  3.000
 JUT  CAG  CAH  CAI  121.03  3.000
 JUT  CAD  CAG  CAH  120.33  3.000
 JUT  CAH  CAG  CAN  118.68  3.000
 JUT  CAD  CAG  CAN  120.99  3.000
 JUT  CAE  CAD  NAC  115.41  3.000
 JUT  NAC  CAD  CAG  118.76  3.000
 JUT  CAE  CAD  CAG  125.83  3.000
 JUT  CAB  NAC  CAD  111.47  3.000
 JUT  SAF  CAB  NAA  121.02  3.000
 JUT  NAA  CAB  NAC  124.66  3.000
 JUT  SAF  CAB  NAC  114.26  3.000
 JUT  H5   NAA  H4   114.67  3.000
 JUT  H5   NAA  CAB  116.34  3.000
 JUT  H4   NAA  CAB  119.16  3.000
 JUT  CAE  SAF  CAB   88.87  3.000
 JUT  H6   CAE  SAF  120.53  3.000
 JUT  H6   CAE  CAD  129.47  3.000
 JUT  SAF  CAE  CAD  109.99  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
 JUT  CONST_01  CAI  CAJ  CAL  CAN    0.00  0.0  0
 JUT  CONST_02  CAE  CAD  CAG  CAN    0.00  0.0  0
 JUT  CONST_03  NAC  CAD  CAG  CAN  180.00  0.0  0
 JUT  CONST_04  CAI  CAH  CAG  CAN    0.00  0.0  0
 JUT  CONST_05  CAD  CAG  CAN  CAL  180.00  0.0  0
 JUT  CONST_06  CAH  CAG  CAN  CAL    0.00  0.0  0
 JUT  CONST_07  CAH  CAI  CAJ  CAL    0.00  0.0  0
 JUT  CONST_08  CAG  CAN  CAL  CAJ    0.00  0.0  0
 JUT  CONST_09  CAG  CAH  CAI  CAJ    0.00  0.0  0
 JUT  CONST_10  CAD  CAG  CAH  CAI  180.00  0.0  0
 JUT  CONST_11  CAE  CAD  CAG  CAH  180.00  0.0  0
 JUT  CONST_12  NAC  CAD  CAG  CAH    0.00  0.0  0
 JUT  CONST_13  SAF  CAE  CAD  CAG  180.00  0.0  0
 JUT  CONST_14  CAB  NAC  CAD  CAG  180.00  0.0  0
 JUT  CONST_15  CAB  SAF  CAE  CAD    0.00  0.0  0
 JUT  CONST_16  SAF  CAB  NAC  CAD    0.00  0.0  0
 JUT  CONST_17  SAF  CAE  CAD  NAC    0.00  0.0  0
 JUT  CONST_18  CAE  SAF  CAB  NAC    0.00  0.0  0
 JUT  CONST_19  CAE  CAD  NAC  CAB    0.00  0.0  0
 JUT  CONST_20  FAK  CAJ  CAL  CAN  180.00  0.0  0
 JUT  CONST_21  CAG  CAN  CAL  FAM  180.00  0.0  0
 JUT  CONST_22  CAI  CAJ  CAL  FAM  180.00  0.0  0
 JUT  CONST_23  CAH  CAI  CAJ  FAK  180.00  0.0  0
 JUT  CONST_24  NAA  CAB  NAC  CAD  180.00  0.0  0
 JUT  CONST_25  CAE  SAF  CAB  NAA  180.00  0.0  0
 JUT  CONST_26  H3   CAH  CAG  CAN  180.00  0.0  0
 JUT  CONST_27  H2   CAI  CAJ  CAL  180.00  0.0  0
 JUT  CONST_28  H1   CAN  CAL  CAJ  180.00  0.0  0
 JUT  CONST_29  H6   CAE  CAD  CAG    0.00  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
 JUT  plan-1  CAG  0.020
 JUT  plan-1  CAD  0.020
 JUT  plan-1  NAC  0.020
 JUT  plan-1  CAB  0.020
 JUT  plan-1  NAA  0.020
 JUT  plan-1  SAF  0.020
 JUT  plan-1  CAE  0.020
 JUT  plan-1  H6   0.020
 JUT  plan-2  CAN  0.020
 JUT  plan-2  CAL  0.020
 JUT  plan-2  FAM  0.020
 JUT  plan-2  CAJ  0.020
 JUT  plan-2  FAK  0.020
 JUT  plan-2  CAI  0.020
 JUT  plan-2  CAH  0.020
 JUT  plan-2  CAG  0.020
 JUT  plan-2  CAD  0.020
 JUT  plan-2  H1   0.020
 JUT  plan-2  H2   0.020
 JUT  plan-2  H3   0.020
 JUT  plan-3  CAB  0.020
 JUT  plan-3  NAA  0.020
 JUT  plan-3  H4   0.020
 JUT  plan-3  H5   0.020

