# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:43:35 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCC[C@H](C1)c2sc3ccccc3n2
#
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
 T2V  T2V  1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one  ligand  34  18  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T2V
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
 T2V  N1   N  N     0  -0.399   1.3196  -0.5706  -1.0778
 T2V  C4   C  CH2   0  -0.432  -1.3272   1.7969  -0.8145
 T2V  C5   C  CH1   0  -0.370  -0.9141   0.3375  -0.5887
 T2V  C6   C  CH2   0  -0.290  -1.6991  -0.2561   0.5941
 T2V  C7   C  CR5   0   0.104   0.5548   0.1872  -0.3758
 T2V  C8   C  CR56  0   0.347   2.6224  -0.5227  -0.6374
 T2V  C10  C  CR16  0  -0.257   4.9471  -1.0807  -0.6341
 T2V  C13  C  CR56  0  -0.232   2.8455   0.3199   0.4629
 T2V  N    N  NT    0  -0.441  -3.1204  -0.1153   0.3726
 T2V  C    C  CH3   0  -0.809  -3.4093  -2.5427   0.1992
 T2V  O    O  O     0  -0.503  -5.1465  -0.9528  -0.1543
 T2V  C1   C  C     0   0.516  -3.9679  -1.1407   0.1185
 T2V  C11  C  CR16  0  -0.266   5.1547  -0.2362   0.4626
 T2V  C12  C  CR16  0  -0.279   4.1080   0.4734   1.0240
 T2V  C2   C  CH2   0  -0.315  -3.5460   1.2674   0.2263
 T2V  C3   C  CH2   0  -0.440  -2.8399   1.9124  -0.9592
 T2V  C9   C  CR16  0  -0.315   3.6908  -1.2297  -1.1899
 T2V  S    S  S2    0   0.210   1.3509   1.0581   0.9219
 T2V  H8   H  HCH2  0   0.229  -1.0025   2.4069   0.0357
 T2V  H7   H  HCH2  0   0.261  -0.8214   2.1912  -1.6977
 T2V  H9   H  HCH1  0   0.280  -1.1558  -0.2444  -1.4829
 T2V  H11  H  HCH2  0   0.291  -1.4272  -1.2972   0.7446
 T2V  H10  H  HCH2  0   0.248  -1.4347   0.2743   1.5157
 T2V  H13  H  HCR6  0   0.263   5.7835  -1.6260  -1.0503
 T2V  H    H  HCH3  0   0.264  -2.6280  -2.7117  -0.5429
 T2V  H1   H  HCH3  0   0.268  -2.9824  -2.7574   1.1794
 T2V  H2   H  HCH3  0   0.270  -4.2122  -3.2512   0.0132
 T2V  H14  H  HCR6  0   0.265   6.1478  -0.1366   0.8799
 T2V  H15  H  HCR6  0   0.274   4.2691   1.1243   1.8728
 T2V  H3   H  HCH2  0   0.268  -4.6256   1.3053   0.1136
 T2V  H4   H  HCH2  0   0.242  -3.2902   1.8037   1.1460
 T2V  H5   H  HCH2  0   0.248  -3.1280   2.9630  -1.0270
 T2V  H6   H  HCH2  0   0.234  -3.1669   1.4279  -1.8831
 T2V  H12  H  HCR6  0   0.266   3.5276  -1.8812  -2.0384

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
 T2V  C1   C    single    1.511  0.020  1.511
 T2V  O    C1   double    1.224  0.020  1.224
 T2V  C1   N    single    1.354  0.020  1.354
 T2V  N    C2   single    1.454  0.020  1.454
 T2V  C3   C2   single    1.523  0.020  1.523
 T2V  C4   C3   single    1.524  0.020  1.524
 T2V  C5   C4   single    1.533  0.020  1.533
 T2V  C6   C5   single    1.539  0.020  1.539
 T2V  N    C6   single    1.445  0.020  1.445
 T2V  C5   C7   single    1.492  0.020  1.492
 T2V  C7   N1   aromatic  1.285  0.020  1.285
 T2V  C8   N1   aromatic  1.376  0.020  1.376
 T2V  C8   C9   aromatic  1.395  0.020  1.395
 T2V  C10  C9   aromatic  1.382  0.020  1.382
 T2V  C11  C10  aromatic  1.400  0.020  1.400
 T2V  C12  C11  aromatic  1.384  0.020  1.384
 T2V  C13  C12  aromatic  1.390  0.020  1.390
 T2V  C13  C8   aromatic  1.404  0.020  1.404
 T2V  S    C13  aromatic  1.729  0.020  1.729
 T2V  C7   S    aromatic  1.754  0.020  1.754
 T2V  C4   H8   single    0.970  0.020  1.090
 T2V  C4   H7   single    0.970  0.020  1.090
 T2V  C5   H9   single    0.970  0.020  1.090
 T2V  C6   H11  single    0.970  0.020  1.090
 T2V  C6   H10  single    0.970  0.020  1.090
 T2V  C10  H13  single    0.930  0.020  1.080
 T2V  C    H    single    0.970  0.020  1.090
 T2V  C    H1   single    0.970  0.020  1.090
 T2V  C    H2   single    0.970  0.020  1.090
 T2V  C11  H14  single    0.930  0.020  1.080
 T2V  C12  H15  single    0.930  0.020  1.080
 T2V  C2   H3   single    0.970  0.020  1.090
 T2V  C2   H4   single    0.970  0.020  1.090
 T2V  C3   H5   single    0.970  0.020  1.090
 T2V  C3   H6   single    0.970  0.020  1.090
 T2V  C9   H12  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
 T2V  C8   N1   C7   111.60  3.000
 T2V  H7   C4   H8   106.82  3.000
 T2V  H7   C4   C3   110.84  3.000
 T2V  H8   C4   C3   109.00  3.000
 T2V  H7   C4   C5   109.76  3.000
 T2V  H8   C4   C5   109.62  3.000
 T2V  C3   C4   C5   110.70  3.000
 T2V  H9   C5   C7   106.30  3.000
 T2V  H9   C5   C6   108.09  3.000
 T2V  C7   C5   C6   110.72  3.000
 T2V  H9   C5   C4   109.05  3.000
 T2V  C7   C5   C4   112.47  3.000
 T2V  C6   C5   C4   110.05  3.000
 T2V  H10  C6   H11  106.67  3.000
 T2V  H10  C6   N    108.60  3.000
 T2V  H11  C6   N    111.14  3.000
 T2V  H10  C6   C5   109.68  3.000
 T2V  H11  C6   C5   110.39  3.000
 T2V  N    C6   C5   110.26  3.000
 T2V  S    C7   C5   120.17  3.000
 T2V  S    C7   N1   115.26  3.000
 T2V  C5   C7   N1   124.56  3.000
 T2V  C9   C8   C13  119.52  3.000
 T2V  C13  C8   N1   114.98  3.000
 T2V  C9   C8   N1   125.50  3.000
 T2V  H13  C10  C9   119.59  3.000
 T2V  H13  C10  C11  119.41  3.000
 T2V  C9   C10  C11  121.00  3.000
 T2V  S    C13  C12  129.11  3.000
 T2V  S    C13  C8   109.08  3.000
 T2V  C12  C13  C8   121.81  3.000
 T2V  C2   N    C1   121.20  3.000
 T2V  C2   N    C6   113.32  3.000
 T2V  C1   N    C6   124.77  3.000
 T2V  H2   C    H1   108.35  3.000
 T2V  H2   C    H    108.16  3.000
 T2V  H1   C    H    107.50  3.000
 T2V  H2   C    C1   108.82  3.000
 T2V  H1   C    C1   112.04  3.000
 T2V  H    C    C1   111.85  3.000
 T2V  O    C1   C    120.67  3.000
 T2V  O    C1   N    121.87  3.000
 T2V  C    C1   N    117.46  3.000
 T2V  H14  C11  C12  119.38  3.000
 T2V  H14  C11  C10  119.60  3.000
 T2V  C12  C11  C10  121.01  3.000
 T2V  H15  C12  C11  120.96  3.000
 T2V  H15  C12  C13  121.23  3.000
 T2V  C11  C12  C13  117.81  3.000
 T2V  H4   C2   H3   107.60  3.000
 T2V  H4   C2   C3   109.76  3.000
 T2V  H3   C2   C3   111.42  3.000
 T2V  H4   C2   N    108.23  3.000
 T2V  H3   C2   N    109.54  3.000
 T2V  C3   C2   N    110.20  3.000
 T2V  H6   C3   H5   107.17  3.000
 T2V  H6   C3   C2   109.35  3.000
 T2V  H5   C3   C2   109.49  3.000
 T2V  H6   C3   C4   110.09  3.000
 T2V  H5   C3   C4   109.93  3.000
 T2V  C2   C3   C4   110.74  3.000
 T2V  H12  C9   C10  121.16  3.000
 T2V  H12  C9   C8   120.00  3.000
 T2V  C10  C9   C8   118.84  3.000
 T2V  C13  S    C7    89.08  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
 T2V  CONST_01  C13  S    C7   N1     0.00   0.0  0
 T2V  CONST_02  C10  C9   C8   N1   180.00   0.0  0
 T2V  CONST_03  C12  C13  C8   N1   180.00   0.0  0
 T2V  CONST_04  S    C13  C8   N1     0.00   0.0  0
 T2V  CONST_05  C9   C8   N1   C7   180.00   0.0  0
 T2V  CONST_06  C13  C8   N1   C7     0.00   0.0  0
 T2V  CONST_07  C12  C13  S    C7   180.00   0.0  0
 T2V  CONST_08  C8   C13  S    C7     0.00   0.0  0
 T2V  CONST_09  S    C7   N1   C8     0.00   0.0  0
 T2V  CONST_10  C11  C10  C9   C8     0.00   0.0  0
 T2V  CONST_11  C11  C12  C13  C8     0.00   0.0  0
 T2V  CONST_12  C13  C8   C9   C10    0.00   0.0  0
 T2V  CONST_13  C13  C12  C11  C10    0.00   0.0  0
 T2V  CONST_14  S    C13  C12  C11  180.00   0.0  0
 T2V  CONST_15  C9   C10  C11  C12    0.00   0.0  0
 T2V  CONST_16  C9   C8   C13  C12    0.00   0.0  0
 T2V  CONST_17  S    C13  C8   C9   180.00   0.0  0
 T2V  CONST_18  C8   N1   C7   C5   180.00   0.0  0
 T2V  CONST_19  C13  S    C7   C5   180.00   0.0  0
 T2V  CONST_20  H12  C9   C8   N1     0.00   0.0  0
 T2V  CONST_21  H13  C10  C9   C8   180.00   0.0  0
 T2V  CONST_22  H15  C12  C13  C8   180.00   0.0  0
 T2V  CONST_23  H14  C11  C12  C13  180.00   0.0  0
 T2V  CONST_24  C    C1   N    C6     0.00   0.0  0
 T2V  CONST_25  O    C1   N    C6   180.00   0.0  0
 T2V  CONST_26  C2   N    C1   C    180.00   0.0  0
 T2V  CONST_27  C2   N    C1   O      0.00   0.0  0
 T2V  Var_01    N    C2   C3   C4   -55.71  30.0  1
 T2V  Var_02    C2   C3   C4   C5    53.70  30.0  1
 T2V  Var_03    C2   N    C6   C5   -59.91  30.0  1
 T2V  Var_04    C3   C2   N    C6    59.91  30.0  1
 T2V  Var_05    H    C    C1   N    -62.93  30.0  3

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
 T2V  chir_01  C5  C4  C6  C7  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
 T2V  plan-1  N1   0.020
 T2V  plan-1  C5   0.020
 T2V  plan-1  C7   0.020
 T2V  plan-1  C8   0.020
 T2V  plan-1  C10  0.020
 T2V  plan-1  C13  0.020
 T2V  plan-1  C11  0.020
 T2V  plan-1  C12  0.020
 T2V  plan-1  C9   0.020
 T2V  plan-1  S    0.020
 T2V  plan-1  H13  0.020
 T2V  plan-1  H14  0.020
 T2V  plan-1  H15  0.020
 T2V  plan-1  H12  0.020
 T2V  plan-2  C6   0.020
 T2V  plan-2  N    0.020
 T2V  plan-2  C    0.020
 T2V  plan-2  O    0.020
 T2V  plan-2  C1   0.020
 T2V  plan-2  C2   0.020

