# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 01:43:37 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2
#
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
 5J4  5J4  2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol  ligand  29  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5J4
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
 5J4  C1   C  CR6   0   0.367  -3.0389   0.3197   0.2921
 5J4  C2   C  CR16  0  -0.316  -2.8045  -1.0555   0.4948
 5J4  C3   C  CR16  0  -0.306  -1.5266  -1.5659   0.4899
 5J4  C4   C  CR56  0   0.342  -0.4414  -0.7047   0.3175
 5J4  C5   C  CR56  0  -0.226  -0.6884   0.6697   0.1517
 5J4  C6   C  CR16  0  -0.371  -1.9688   1.1956   0.1279
 5J4  C8   C  CR5   0   0.017   1.6382  -0.0437   0.1377
 5J4  C10  C  CR5   0  -0.000   3.0857  -0.1263   0.0816
 5J4  C12  C  CR15  0  -0.591   5.4582   0.2712  -0.0885
 5J4  C13  C  CR5   0   0.491   5.0747  -1.0237   0.1333
 5J4  N7   N  N     0  -0.380   0.8758  -1.0675   0.3064
 5J4  S9   S  S2    0   0.249   0.8188   1.4978  -0.0226
 5J4  S11  S  S2    0   0.264   4.0683   1.2609  -0.1836
 5J4  N14  N  N     0  -0.387   3.7449  -1.2376   0.2270
 5J4  N15  N  NH1   0  -0.741  -4.3254   0.8349   0.2813
 5J4  C16  C  C     0   0.279  -5.4538   0.1603  -0.0078
 5J4  C17  C  C     0  -0.396  -6.7781   0.3968   0.0815
 5J4  C18  C  C     0  -0.217  -7.0110  -0.9194  -0.6763
 5J4  C19  C  C     0  -0.288  -5.7077  -1.1847  -0.7592
 5J4  O20  O  OH1   0  -0.601   5.8569  -2.0968   0.2694
 5J4  H1   H  HCR6  0   0.284  -3.6343  -1.7221   0.6833
 5J4  H2   H  HCR6  0   0.276  -1.3583  -2.6236   0.6433
 5J4  H3   H  HCR6  0   0.289  -2.1393   2.2534  -0.0242
 5J4  H5   H  HCR5  0   0.325   6.4522   0.6747  -0.2009
 5J4  H7   H  HNH1  0   0.417  -4.4263   1.8154   0.5032
 5J4  H9   H  H     0   0.234  -7.3993   1.2127   0.4120
 5J4  H11  H  H     0   0.244  -7.8989  -1.4286  -1.0238
 5J4  H13  H  H     0   0.257  -5.0874  -1.9447  -1.2057
 5J4  H17  H  HOH1  0   0.485   6.7864  -1.8515   0.1981

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
 5J4  C1   C2   aromatic  1.410  0.020  1.410
 5J4  C1   C6   aromatic  1.393  0.020  1.393
 5J4  C1   N15  single    1.386  0.020  1.386
 5J4  C2   C3   aromatic  1.376  0.020  1.376
 5J4  C3   C4   aromatic  1.396  0.020  1.396
 5J4  C4   C5   aromatic  1.406  0.020  1.406
 5J4  C4   N7   aromatic  1.366  0.020  1.366
 5J4  C5   C6   aromatic  1.384  0.020  1.384
 5J4  C5   S9   aromatic  1.729  0.020  1.729
 5J4  C8   C10  single    1.451  0.020  1.451
 5J4  C8   N7   aromatic  1.288  0.020  1.288
 5J4  C8   S9   aromatic  1.753  0.020  1.753
 5J4  C10  S11  aromatic  1.721  0.020  1.721
 5J4  C10  N14  aromatic  1.300  0.020  1.300
 5J4  C12  C13  aromatic  1.369  0.020  1.369
 5J4  C12  S11  aromatic  1.709  0.020  1.709
 5J4  C13  N14  aromatic  1.350  0.020  1.350
 5J4  C13  O20  single    1.335  0.020  1.335
 5J4  N15  C16  single    1.346  0.020  1.346
 5J4  C16  C17  double    1.348  0.020  1.348
 5J4  C16  C19  single    1.562  0.020  1.562
 5J4  C17  C18  single    1.537  0.020  1.537
 5J4  C18  C19  double    1.333  0.020  1.333
 5J4  C2   H1   single    0.930  0.020  1.080
 5J4  C3   H2   single    0.930  0.020  1.080
 5J4  C6   H3   single    0.930  0.020  1.080
 5J4  C12  H5   single    0.930  0.020  1.080
 5J4  N15  H7   single    0.860  0.020  1.020
 5J4  C17  H9   single    0.930  0.020  1.080
 5J4  C18  H11  single    0.930  0.020  1.080
 5J4  C19  H13  single    0.930  0.020  1.080
 5J4  O20  H17  single    0.850  0.020  0.980

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
 5J4  N15  C1   C6   118.59  3.000
 5J4  N15  C1   C2   121.21  3.000
 5J4  C6   C1   C2   120.18  3.000
 5J4  H1   C2   C3   119.00  3.000
 5J4  H1   C2   C1   119.93  3.000
 5J4  C3   C2   C1   121.05  3.000
 5J4  H2   C3   C4   119.98  3.000
 5J4  H2   C3   C2   120.44  3.000
 5J4  C4   C3   C2   119.57  3.000
 5J4  N7   C4   C5   115.34  3.000
 5J4  N7   C4   C3   125.91  3.000
 5J4  C5   C4   C3   118.75  3.000
 5J4  S9   C5   C6   128.52  3.000
 5J4  S9   C5   C4   109.08  3.000
 5J4  C6   C5   C4   122.39  3.000
 5J4  H3   C6   C5   121.30  3.000
 5J4  H3   C6   C1   120.68  3.000
 5J4  C5   C6   C1   118.02  3.000
 5J4  S9   C8   N7   115.74  3.000
 5J4  S9   C8   C10  120.85  3.000
 5J4  N7   C8   C10  123.40  3.000
 5J4  N14  C10  S11  114.63  3.000
 5J4  N14  C10  C8   123.37  3.000
 5J4  S11  C10  C8   121.99  3.000
 5J4  H5   C12  S11  121.81  3.000
 5J4  H5   C12  C13  128.98  3.000
 5J4  S11  C12  C13  109.21  3.000
 5J4  O20  C13  N14  116.27  3.000
 5J4  O20  C13  C12  127.80  3.000
 5J4  N14  C13  C12  115.93  3.000
 5J4  C8   N7   C4   111.15  3.000
 5J4  C8   S9   C5    88.69  3.000
 5J4  C12  S11  C10   89.37  3.000
 5J4  C13  N14  C10  110.86  3.000
 5J4  H7   N15  C16  116.74  3.000
 5J4  H7   N15  C1   116.85  3.000
 5J4  C16  N15  C1   126.41  3.000
 5J4  C19  C16  C17   91.33  3.000
 5J4  C19  C16  N15  132.17  3.000
 5J4  C17  C16  N15  136.16  3.000
 5J4  H9   C17  C18  135.45  3.000
 5J4  H9   C17  C16  136.01  3.000
 5J4  C18  C17  C16   88.05  3.000
 5J4  H11  C18  C19  133.60  3.000
 5J4  H11  C18  C17  133.36  3.000
 5J4  C19  C18  C17   93.04  3.000
 5J4  H13  C19  C18  136.80  3.000
 5J4  H13  C19  C16  135.49  3.000
 5J4  C18  C19  C16   87.57  3.000
 5J4  H17  O20  C13  110.66  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
 5J4  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 5J4  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 5J4  CONST_03  S9   C5   C6   C1   180.00   0.0  0
 5J4  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 5J4  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 5J4  CONST_06  N7   C4   C3   C2   180.00   0.0  0
 5J4  CONST_07  C6   C1   C2   C3     0.00   0.0  0
 5J4  CONST_08  C6   C5   C4   C3     0.00   0.0  0
 5J4  CONST_09  S9   C5   C4   C3   180.00   0.0  0
 5J4  CONST_10  C8   N7   C4   C3   180.00   0.0  0
 5J4  CONST_11  C8   S9   C5   C4     0.00   0.0  0
 5J4  CONST_12  C10  C8   N7   C4   180.00   0.0  0
 5J4  CONST_13  S9   C8   N7   C4     0.00   0.0  0
 5J4  CONST_14  C8   N7   C4   C5     0.00   0.0  0
 5J4  CONST_15  C10  C8   S9   C5   180.00   0.0  0
 5J4  CONST_16  N7   C8   S9   C5     0.00   0.0  0
 5J4  CONST_17  N7   C4   C5   C6   180.00   0.0  0
 5J4  CONST_18  C8   S9   C5   C6   180.00   0.0  0
 5J4  CONST_19  C12  S11  C10  C8   180.00   0.0  0
 5J4  CONST_20  C13  N14  C10  C8   180.00   0.0  0
 5J4  CONST_21  C13  C12  S11  C10    0.00   0.0  0
 5J4  CONST_22  C12  C13  N14  C10    0.00   0.0  0
 5J4  CONST_23  N14  C10  S11  C12    0.00   0.0  0
 5J4  CONST_24  S11  C10  N14  C13    0.00   0.0  0
 5J4  CONST_25  S9   C5   C4   N7     0.00   0.0  0
 5J4  CONST_26  S11  C10  C8   N7   180.00   0.0  0
 5J4  CONST_27  N14  C10  C8   N7     0.00   0.0  0
 5J4  CONST_28  S11  C10  C8   S9     0.00   0.0  0
 5J4  CONST_29  N14  C10  C8   S9   180.00   0.0  0
 5J4  CONST_30  N14  C13  C12  S11    0.00   0.0  0
 5J4  CONST_31  N15  C1   C2   C3   180.00   0.0  0
 5J4  CONST_32  N15  C1   C6   C5   180.00   0.0  0
 5J4  CONST_33  O20  C13  N14  C10  180.00   0.0  0
 5J4  CONST_34  O20  C13  C12  S11  180.00   0.0  0
 5J4  CONST_35  C17  C16  N15  C1   180.00   0.0  0
 5J4  CONST_39  H2   C3   C2   C1   180.00   0.0  0
 5J4  CONST_40  H3   C6   C1   C2   180.00   0.0  0
 5J4  CONST_41  H1   C2   C3   C4   180.00   0.0  0
 5J4  CONST_42  H5   C12  S11  C10  180.00   0.0  0
 5J4  Var_01    C19  C18  C17  C16    0.88  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
 5J4  plan-1  C8   0.020
 5J4  plan-1  C10  0.020
 5J4  plan-1  C12  0.020
 5J4  plan-1  C13  0.020
 5J4  plan-1  S11  0.020
 5J4  plan-1  N14  0.020
 5J4  plan-1  O20  0.020
 5J4  plan-1  H5   0.020
 5J4  plan-2  C1   0.020
 5J4  plan-2  C2   0.020
 5J4  plan-2  C3   0.020
 5J4  plan-2  C4   0.020
 5J4  plan-2  C5   0.020
 5J4  plan-2  C6   0.020
 5J4  plan-2  C8   0.020
 5J4  plan-2  C10  0.020
 5J4  plan-2  N7   0.020
 5J4  plan-2  S9   0.020
 5J4  plan-2  N15  0.020
 5J4  plan-2  H1   0.020
 5J4  plan-2  H2   0.020
 5J4  plan-2  H3   0.020
 5J4  plan-3  C1   0.020
 5J4  plan-3  N15  0.020
 5J4  plan-3  C16  0.020
 5J4  plan-3  H7   0.020

