# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:01:03 2021
#   Inital geometry file: a 82 line input string
#   Ligand name: ~{N}-[2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-3-chloranyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(c1)C(=O)NCCN2C(=O)CSC2=O
#
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
 T4H  T4H  ~{N}-[2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-3-chloranyl-benzamide  ligand  30  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_T4H
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
 T4H  N1   N   NR5   0  -0.517  -37.1729   2.3169   0.4386
 T4H  C4   C   CR6   0  -0.037  -37.7361   8.1839   0.8012
 T4H  C5   C   CR16  0  -0.252  -36.8313   8.7892   1.6690
 T4H  C6   C   C     0   0.538  -38.0830   6.7311   0.9019
 T4H  C7   C   CH2   0  -0.295  -37.3062   4.5068   1.5591
 T4H  C8   C   CH2   0  -0.330  -37.0368   3.7527   0.2575
 T4H  C10  C   CH2   0  -0.693  -38.2608   0.1917   0.5196
 T4H  O2   O   O     0  -0.407  -34.9952   1.9705   1.0608
 T4H  C11  C   CR5   0   0.405  -36.0989   1.5501   0.8430
 T4H  S    S   S2    0   0.079  -36.5546  -0.1443   0.9989
 T4H  C9   C   CR5   0   0.600  -38.3746   1.6737   0.2632
 T4H  O1   O   O     0  -0.414  -39.3945   2.2268  -0.0602
 T4H  N    N   NH1   0  -0.646  -37.1235   5.9276   1.3942
 T4H  O    O   O     0  -0.477  -39.1797   6.3216   0.5526
 T4H  C    C   CR6   0  -0.023  -36.5690  10.1433   1.5384
 T4H  CL   CL  CL    0  -0.119  -35.4542  10.8944   2.6307
 T4H  C3   C   CR16  0  -0.261  -38.3751   8.9465  -0.1724
 T4H  C2   C   CR16  0  -0.248  -38.0899  10.2967  -0.2956
 T4H  C1   C   CR16  0  -0.210  -37.1840  10.9078   0.5597
 T4H  H1   H   HCR6  0   0.284  -36.3504   8.2288   2.4600
 T4H  H2   H   HCH2  0   0.262  -38.3203   4.3083   1.9047
 T4H  H3   H   HCH2  0   0.272  -36.6213   4.1700   2.3368
 T4H  H4   H   HCH2  0   0.281  -36.0301   3.9590  -0.1019
 T4H  H5   H   HCH2  0   0.284  -37.7370   4.0627  -0.5158
 T4H  H6   H   HCH2  0   0.338  -38.9487  -0.0978   1.3135
 T4H  H7   H   HNH1  0   0.414  -36.1949   6.2914   1.5323
 T4H  H8   H   HCR6  0   0.268  -39.0884   8.4823  -0.8397
 T4H  H9   H   HCR6  0   0.276  -38.5767  10.8849  -1.0615
 T4H  H10  H   HCR6  0   0.288  -36.9641  11.9625   0.4665
 T4H  H11  H   HCH2  0   0.339  -38.5238  -0.3567  -0.3847

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
 T4H  O1   C9   double    1.205  0.020  1.205
 T4H  C9   C10  single    1.508  0.020  1.508
 T4H  C9   N1   single    1.374  0.020  1.374
 T4H  CL   C    single    1.732  0.020  1.732
 T4H  C10  S    single    1.804  0.020  1.804
 T4H  C1   C    aromatic  1.386  0.020  1.386
 T4H  C1   C2   aromatic  1.388  0.020  1.388
 T4H  C    C5   aromatic  1.385  0.020  1.385
 T4H  C2   C3   aromatic  1.385  0.020  1.385
 T4H  C5   C4   aromatic  1.392  0.020  1.392
 T4H  N1   C8   single    1.454  0.020  1.454
 T4H  N1   C11  single    1.380  0.020  1.380
 T4H  C8   C7   single    1.528  0.020  1.528
 T4H  C3   C4   aromatic  1.392  0.020  1.392
 T4H  C4   C6   single    1.497  0.020  1.497
 T4H  N    C6   single    1.345  0.020  1.345
 T4H  N    C7   single    1.442  0.020  1.442
 T4H  S    C11  single    1.762  0.020  1.762
 T4H  C6   O    double    1.222  0.020  1.222
 T4H  C11  O2   double    1.201  0.020  1.201
 T4H  C5   H1   single    0.930  0.020  1.080
 T4H  C7   H2   single    0.970  0.020  1.090
 T4H  C7   H3   single    0.970  0.020  1.090
 T4H  C8   H4   single    0.970  0.020  1.090
 T4H  C8   H5   single    0.970  0.020  1.090
 T4H  C10  H6   single    0.970  0.020  1.090
 T4H  N    H7   single    0.860  0.020  1.020
 T4H  C3   H8   single    0.930  0.020  1.080
 T4H  C2   H9   single    0.930  0.020  1.080
 T4H  C1   H10  single    0.930  0.020  1.080
 T4H  C10  H11  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
 T4H  C9   N1   C11  117.25  3.000
 T4H  C11  N1   C8   120.83  3.000
 T4H  C9   N1   C8   121.89  3.000
 T4H  C3   C4   C6   118.19  3.000
 T4H  C6   C4   C5   122.04  3.000
 T4H  C3   C4   C5   119.74  3.000
 T4H  H1   C5   C    119.40  3.000
 T4H  H1   C5   C4   121.29  3.000
 T4H  C    C5   C4   119.29  3.000
 T4H  O    C6   N    123.02  3.000
 T4H  O    C6   C4   120.93  3.000
 T4H  N    C6   C4   116.05  3.000
 T4H  H3   C7   H2   107.60  3.000
 T4H  H3   C7   N    107.85  3.000
 T4H  H2   C7   N    109.49  3.000
 T4H  H3   C7   C8   110.16  3.000
 T4H  H2   C7   C8   110.14  3.000
 T4H  N    C7   C8   111.49  3.000
 T4H  H5   C8   H4   107.84  3.000
 T4H  H5   C8   C7   110.56  3.000
 T4H  H4   C8   C7   110.53  3.000
 T4H  H5   C8   N1   108.04  3.000
 T4H  H4   C8   N1   108.36  3.000
 T4H  C7   C8   N1   111.39  3.000
 T4H  H11  C10  H6   108.57  3.000
 T4H  H11  C10  C9   109.59  3.000
 T4H  H6   C10  C9   109.71  3.000
 T4H  H11  C10  S    110.79  3.000
 T4H  H6   C10  S    110.74  3.000
 T4H  C9   C10  S    107.43  3.000
 T4H  S    C11  O2   123.94  3.000
 T4H  O2   C11  N1   125.01  3.000
 T4H  S    C11  N1   111.04  3.000
 T4H  C11  S    C10   92.40  3.000
 T4H  O1   C9   C10  124.11  3.000
 T4H  C10  C9   N1   111.85  3.000
 T4H  O1   C9   N1   124.04  3.000
 T4H  H7   N    C7   117.21  3.000
 T4H  H7   N    C6   119.49  3.000
 T4H  C7   N    C6   122.70  3.000
 T4H  C1   C    CL   119.45  3.000
 T4H  C1   C    C5   121.45  3.000
 T4H  CL   C    C5   119.09  3.000
 T4H  H8   C3   C2   119.95  3.000
 T4H  H8   C3   C4   119.94  3.000
 T4H  C2   C3   C4   120.11  3.000
 T4H  H9   C2   C1   119.39  3.000
 T4H  H9   C2   C3   120.03  3.000
 T4H  C1   C2   C3   120.58  3.000
 T4H  H10  C1   C2   120.60  3.000
 T4H  H10  C1   C    120.58  3.000
 T4H  C2   C1   C    118.81  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
 T4H  CONST_01  C1   C    C5   C4     0.00   0.0  0
 T4H  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 T4H  CONST_03  C2   C1   C    C5     0.00   0.0  0
 T4H  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 T4H  CONST_05  C3   C2   C1   C      0.00   0.0  0
 T4H  CONST_06  C3   C4   C5   C      0.00   0.0  0
 T4H  CONST_07  C11  N1   C9   C10    0.00   0.0  0
 T4H  CONST_08  CL   C    C5   C4   180.00   0.0  0
 T4H  CONST_09  C    C5   C4   C6   180.00   0.0  0
 T4H  CONST_10  C2   C3   C4   C6   180.00   0.0  0
 T4H  CONST_11  C2   C1   C    CL   180.00   0.0  0
 T4H  CONST_12  C10  C9   N1   C8   180.00   0.0  0
 T4H  CONST_13  O1   C9   N1   C11  180.00   0.0  0
 T4H  CONST_14  H9   C2   C3   C4   180.00   0.0  0
 T4H  CONST_15  H10  C1   C    C5   180.00   0.0  0
 T4H  CONST_16  H8   C3   C4   C5   180.00   0.0  0
 T4H  CONST_17  H1   C5   C4   C3   180.00   0.0  0
 T4H  CONST_18  O1   C9   N1   C8     0.00   0.0  0
 T4H  CONST_19  C7   N    C6   C4   180.00   0.0  0
 T4H  CONST_20  H7   N    C6   C4     0.00   0.0  0
 T4H  CONST_21  O    C6   N    C7     0.00   0.0  0
 T4H  Var_01    S    C10  C9   N1     1.16  30.0  1
 T4H  Var_02    C9   C10  S    C11   -0.30  30.0  1
 T4H  Var_03    C9   N1   C11  S      1.51  30.0  1
 T4H  Var_04    O2   C11  S    C10  179.49  30.0  1
 T4H  Var_05    N    C6   C4   C5   -29.15  30.0  2
 T4H  Var_06    N    C7   C8   N1   177.87  30.0  3
 T4H  Var_07    C8   C7   N    C6    83.46  30.0  3

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
 T4H  plan-1  C4   0.020
 T4H  plan-1  C5   0.020
 T4H  plan-1  C6   0.020
 T4H  plan-1  C    0.020
 T4H  plan-1  CL   0.020
 T4H  plan-1  C3   0.020
 T4H  plan-1  C2   0.020
 T4H  plan-1  C1   0.020
 T4H  plan-1  H1   0.020
 T4H  plan-1  H8   0.020
 T4H  plan-1  H9   0.020
 T4H  plan-1  H10  0.020
 T4H  plan-2  C4   0.020
 T4H  plan-2  C6   0.020
 T4H  plan-2  C7   0.020
 T4H  plan-2  N    0.020
 T4H  plan-2  O    0.020
 T4H  plan-2  H7   0.020
 T4H  plan-3  N1   0.020
 T4H  plan-3  C8   0.020
 T4H  plan-3  C10  0.020
 T4H  plan-3  C11  0.020
 T4H  plan-3  C9   0.020
 T4H  plan-3  O1   0.020
 T4H  plan-4  N1   0.020
 T4H  plan-4  O2   0.020
 T4H  plan-4  C11  0.020
 T4H  plan-4  S    0.020

