# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 18:42:08 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-pyridin-3-yl-1,3-benzothiazin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N=C(Sc2ccccc12)c3cccnc3
#
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
 6DQ  6DQ  2-pyridin-3-yl-1,3-benzothiazin-4-one  ligand  25  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6DQ
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
 6DQ  C4   C  CR16  0  -0.265   3.5067   0.9302  -0.1633
 6DQ  C6   C  CR16  0  -0.252   2.8215  -1.7220   0.2988
 6DQ  C10  C  CR6   0   0.059  -0.6959   0.1644  -0.0065
 6DQ  C13  C  CR16  0  -0.141  -2.9863   1.0683   0.2795
 6DQ  C15  C  CR16  0  -0.313  -4.3550   0.8872   0.2445
 6DQ  C17  C  CR16  0  -0.046  -4.8503  -0.3589  -0.1167
 6DQ  C1   C  CR66  0   0.016   2.1557   0.5864  -0.0501
 6DQ  C2   C  CR66  0  -0.180   1.8288  -0.7504   0.1765
 6DQ  C3   C  CR6   0   0.441   1.1367   1.6500  -0.1624
 6DQ  S5   S  S2    0   0.234   0.1810  -1.2913   0.3480
 6DQ  N7   N  N     0  -0.421  -0.2090   1.3312  -0.1964
 6DQ  O8   O  O     0  -0.414   1.4565   2.8189  -0.2473
 6DQ  C9   C  CR16  0  -0.239   4.4934  -0.0266  -0.0490
 6DQ  C11  C  CR16  0  -0.235   4.1477  -1.3563   0.1858
 6DQ  C12  C  CR6   0  -0.022  -2.1586  -0.0069  -0.0403
 6DQ  C14  C  CR16  0  -0.068  -2.7616  -1.2102  -0.4045
 6DQ  N16  N  N     0  -0.396  -4.0737  -1.3850  -0.4420
 6DQ  H1   H  HCR6  0   0.275   3.7730   1.9622  -0.3445
 6DQ  H2   H  HCR6  0   0.285   2.5547  -2.7559   0.4775
 6DQ  H4   H  HCR6  0   0.285  -5.0312   1.6919   0.4964
 6DQ  H5   H  HCR6  0   0.281  -5.9197  -0.5332  -0.1450
 6DQ  H6   H  HCR6  0   0.275   5.5333   0.2548  -0.1411
 6DQ  H7   H  HCR6  0   0.281   4.9175  -2.1102   0.2783
 6DQ  H8   H  HCR6  0   0.276  -2.1628  -2.0649  -0.7027
 6DQ  H3   H  HCR6  0   0.286  -2.5585   2.0199   0.5636

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
 6DQ  C11  C9   aromatic  1.394  0.020  1.394
 6DQ  C11  C6   aromatic  1.380  0.020  1.380
 6DQ  C9   C4   aromatic  1.379  0.020  1.379
 6DQ  C6   C2   aromatic  1.394  0.020  1.394
 6DQ  C4   C1   aromatic  1.399  0.020  1.399
 6DQ  C2   C1   aromatic  1.395  0.020  1.395
 6DQ  C2   S5   single    1.743  0.020  1.743
 6DQ  C1   C3   single    1.477  0.020  1.477
 6DQ  S5   C10  single    1.736  0.020  1.736
 6DQ  C3   O8   double    1.215  0.020  1.215
 6DQ  C3   N7   single    1.383  0.020  1.383
 6DQ  C10  N7   double    1.279  0.020  1.279
 6DQ  C10  C12  single    1.473  0.020  1.473
 6DQ  C14  C12  aromatic  1.394  0.020  1.394
 6DQ  C14  N16  aromatic  1.324  0.020  1.324
 6DQ  C12  C13  aromatic  1.394  0.020  1.394
 6DQ  N16  C17  aromatic  1.327  0.020  1.327
 6DQ  C13  C15  aromatic  1.381  0.020  1.381
 6DQ  C17  C15  aromatic  1.389  0.020  1.389
 6DQ  C4   H1   single    0.930  0.020  1.080
 6DQ  C6   H2   single    0.930  0.020  1.080
 6DQ  C13  H3   single    0.930  0.020  1.080
 6DQ  C15  H4   single    0.930  0.020  1.080
 6DQ  C17  H5   single    0.930  0.020  1.080
 6DQ  C9   H6   single    0.930  0.020  1.080
 6DQ  C11  H7   single    0.930  0.020  1.080
 6DQ  C14  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
 6DQ  H1   C4   C9   120.00  3.000
 6DQ  H1   C4   C1   119.09  3.000
 6DQ  C9   C4   C1   120.92  3.000
 6DQ  H2   C6   C11  120.22  3.000
 6DQ  H2   C6   C2   120.30  3.000
 6DQ  C11  C6   C2   119.49  3.000
 6DQ  C12  C10  N7   118.74  3.000
 6DQ  C12  C10  S5   114.13  3.000
 6DQ  N7   C10  S5   127.10  3.000
 6DQ  H3   C13  C12  120.27  3.000
 6DQ  H3   C13  C15  120.94  3.000
 6DQ  C12  C13  C15  118.78  3.000
 6DQ  H4   C15  C17  120.36  3.000
 6DQ  H4   C15  C13  121.10  3.000
 6DQ  C17  C15  C13  118.54  3.000
 6DQ  H5   C17  N16  116.52  3.000
 6DQ  H5   C17  C15  120.20  3.000
 6DQ  N16  C17  C15  123.28  3.000
 6DQ  C3   C1   C2   122.74  3.000
 6DQ  C3   C1   C4   118.89  3.000
 6DQ  C2   C1   C4   118.37  3.000
 6DQ  S5   C2   C1   122.35  3.000
 6DQ  S5   C2   C6   116.63  3.000
 6DQ  C1   C2   C6   121.01  3.000
 6DQ  O8   C3   N7   118.43  3.000
 6DQ  N7   C3   C1   120.46  3.000
 6DQ  O8   C3   C1   121.10  3.000
 6DQ  C2   S5   C10  101.38  3.000
 6DQ  C3   N7   C10  125.25  3.000
 6DQ  H6   C9   C11  120.08  3.000
 6DQ  H6   C9   C4   120.03  3.000
 6DQ  C11  C9   C4   119.90  3.000
 6DQ  H7   C11  C9   120.20  3.000
 6DQ  H7   C11  C6   119.48  3.000
 6DQ  C9   C11  C6   120.32  3.000
 6DQ  C14  C12  C13  117.95  3.000
 6DQ  C13  C12  C10  119.64  3.000
 6DQ  C14  C12  C10  122.40  3.000
 6DQ  H8   C14  N16  115.78  3.000
 6DQ  H8   C14  C12  120.85  3.000
 6DQ  N16  C14  C12  123.35  3.000
 6DQ  C14  N16  C17  118.08  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
 6DQ  CONST_01  C6   C11  C9   C4     0.00   0.0  0
 6DQ  CONST_02  C6   C2   C1   C4     0.00   0.0  0
 6DQ  CONST_03  N16  C14  C12  C13    0.00   0.0  0
 6DQ  CONST_04  N16  C17  C15  C13    0.00   0.0  0
 6DQ  CONST_05  C14  C12  C13  C15    0.00   0.0  0
 6DQ  CONST_06  C14  N16  C17  C15    0.00   0.0  0
 6DQ  CONST_07  C12  C14  N16  C17    0.00   0.0  0
 6DQ  CONST_08  C12  C13  C15  C17    0.00   0.0  0
 6DQ  CONST_09  C11  C9   C4   C1     0.00   0.0  0
 6DQ  CONST_10  C11  C6   C2   C1     0.00   0.0  0
 6DQ  CONST_11  C9   C11  C6   C2     0.00   0.0  0
 6DQ  CONST_12  C9   C4   C1   C2     0.00   0.0  0
 6DQ  CONST_13  N16  C14  C12  C10  180.00   0.0  0
 6DQ  CONST_14  C15  C13  C12  C10  180.00   0.0  0
 6DQ  CONST_15  H7   C11  C9   C4   180.00   0.0  0
 6DQ  CONST_16  H6   C9   C11  C6   180.00   0.0  0
 6DQ  CONST_17  H8   C14  C12  C10    0.00   0.0  0
 6DQ  CONST_18  H3   C13  C12  C10    0.00   0.0  0
 6DQ  CONST_19  H5   C17  C15  C13  180.00   0.0  0
 6DQ  CONST_20  H2   C6   C2   C1   180.00   0.0  0
 6DQ  CONST_21  H1   C4   C1   C2   180.00   0.0  0
 6DQ  CONST_22  H4   C15  C13  C12  180.00   0.0  0
 6DQ  Var_01    N7   C3   C1   C4   173.18  30.0  1
 6DQ  Var_02    C1   C2   S5   C10    5.75  30.0  1
 6DQ  Var_03    C1   C3   N7   C10    7.28  30.0  1
 6DQ  Var_04    S5   C10  C12  C13  151.59  30.0  2

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
 6DQ  plan-1  C10  0.020
 6DQ  plan-1  C13  0.020
 6DQ  plan-1  C15  0.020
 6DQ  plan-1  C17  0.020
 6DQ  plan-1  C12  0.020
 6DQ  plan-1  C14  0.020
 6DQ  plan-1  N16  0.020
 6DQ  plan-1  H4   0.020
 6DQ  plan-1  H5   0.020
 6DQ  plan-1  H8   0.020
 6DQ  plan-1  H3   0.020
 6DQ  plan-2  C4   0.020
 6DQ  plan-2  C6   0.020
 6DQ  plan-2  C1   0.020
 6DQ  plan-2  C2   0.020
 6DQ  plan-2  C3   0.020
 6DQ  plan-2  S5   0.020
 6DQ  plan-2  C9   0.020
 6DQ  plan-2  C11  0.020
 6DQ  plan-2  H1   0.020
 6DQ  plan-2  H2   0.020
 6DQ  plan-2  H6   0.020
 6DQ  plan-2  H7   0.020
 6DQ  plan-3  C1   0.020
 6DQ  plan-3  C3   0.020
 6DQ  plan-3  N7   0.020
 6DQ  plan-3  O8   0.020

