# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:41:21 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: {[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1
#
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
 IHC  IHC  '{[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid'  ligand  42  30  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IHC
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
 IHC  CL1  CL  CL     0  -0.103   5.8273   0.3022  -2.0630
 IHC  CL2  CL  CL     0  -0.099   3.6844  -0.0054   2.8681
 IHC  C1   C   C      0   0.384  -8.8191  -1.8050   0.7601
 IHC  O1   O   OC    -1  -0.622  -9.6601  -1.8152   1.6799
 IHC  C2   C   CH2    0  -0.334  -7.4965  -1.1210   1.1465
 IHC  N2   N   N      0  -0.311   1.1998  -0.8031  -1.2164
 IHC  O2   O   O      0  -0.592  -8.9305  -2.2674  -0.3839
 IHC  C3   C   CR6    0   0.400  -5.4034  -0.5243   0.1827
 IHC  N3   N   N      0  -0.200   1.9015  -1.7433  -0.6395
 IHC  O3   O   O2     0  -0.464  -6.5932  -1.1342   0.0572
 IHC  C4   C   CR16   0  -0.389  -4.9592   0.0943   1.3635
 IHC  N4   N   N      0  -0.396   2.8737   0.8061  -0.7084
 IHC  C5   C   CR16   0  -0.265  -3.7205   0.7121   1.4197
 IHC  N5   N   N      0  -0.412  -2.4548   0.1624  -1.9396
 IHC  C6   C   CR56   0  -0.261  -2.9199   0.7131   0.2891
 IHC  C7   C   CR5    0   0.075  -1.3966   0.8006  -1.5973
 IHC  C8   C   CH2    0  -0.363  -0.2622   1.1107  -2.5252
 IHC  C9   C   CR6    0   0.625   1.6982   0.4356  -1.2366
 IHC  C10  C   CR16   0  -0.125   3.0633  -1.4586  -0.0934
 IHC  C11  C   CR6    0   0.173   3.5578  -0.1494  -0.1329
 IHC  C12  C   CR6    0   0.226   4.8735   0.1863   0.4576
 IHC  C13  C   CR6    0  -0.114   5.9841   0.4254  -0.3469
 IHC  C14  C   CR16   0  -0.186   7.2198   0.7385   0.1941
 IHC  C15  C   CR16   0  -0.277   7.3517   0.8174   1.5715
 IHC  C16  C   CR16   0  -0.185   6.2677   0.5842   2.4026
 IHC  C17  C   CR6    0  -0.118   5.0436   0.2702   1.8361
 IHC  C18  C   CR56   0   0.370  -3.3507   0.0921  -0.8950
 IHC  C19  C   CR16   0  -0.432  -4.5927  -0.5277  -0.9481
 IHC  S    S   S2     0   0.210  -1.3458   1.3960   0.0428
 IHC  H1   H   HNH1   0   0.415   1.3647   2.3107  -1.8995
 IHC  H3   H   HCH2   0   0.228  -7.7068  -0.0922   1.4634
 IHC  H4   H   HCH2   0   0.228  -7.0685  -1.6412   2.0126
 IHC  H5   H   HCR6   0   0.282  -5.5750   0.1011   2.2515
 IHC  H6   H   HCR6   0   0.276  -3.3967   1.1838   2.3378
 IHC  H7   H   HCH2   0   0.311  -0.5177   1.9988  -3.1044
 IHC  H8   H   HCH2   0   0.284  -0.1505   0.2841  -3.2294
 IHC  H9   H   HCR6   0   0.292   3.6083  -2.2689   0.3707
 IHC  H10  H   HCR6   0   0.293   8.0680   0.9172  -0.4515
 IHC  H11  H   HCR6   0   0.286   8.3122   1.0639   2.0026
 IHC  H12  H   HCR6   0   0.293   6.3720   0.6478   3.4765
 IHC  H13  H   HCR6   0   0.265  -4.9273  -1.0028  -1.8618
 IHC  N1   N   NH1    0  -0.669   0.9599   1.3920  -1.8259

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
 IHC  C15  C14  aromatic  1.386  0.020  1.386
 IHC  C15  C16  aromatic  1.386  0.020  1.386
 IHC  C14  C13  aromatic  1.385  0.020  1.385
 IHC  O2   C1   deloc     1.239  0.020  1.239
 IHC  C16  C17  aromatic  1.385  0.020  1.385
 IHC  C13  CL1  single    1.728  0.020  1.728
 IHC  C13  C12  aromatic  1.392  0.020  1.392
 IHC  C1   O1   deloc     1.246  0.020  1.246
 IHC  C1   C2   single    1.538  0.020  1.538
 IHC  C17  C12  aromatic  1.391  0.020  1.391
 IHC  C17  CL2  single    1.729  0.020  1.729
 IHC  C12  C11  single    1.481  0.020  1.481
 IHC  C2   O3   single    1.415  0.020  1.415
 IHC  C10  C11  aromatic  1.400  0.020  1.400
 IHC  C10  N3   aromatic  1.315  0.020  1.315
 IHC  C11  N4   aromatic  1.309  0.020  1.309
 IHC  N3   N2   aromatic  1.307  0.020  1.307
 IHC  O3   C3   single    1.343  0.020  1.343
 IHC  C4   C3   aromatic  1.405  0.020  1.405
 IHC  C4   C5   aromatic  1.385  0.020  1.385
 IHC  C3   C19  aromatic  1.391  0.020  1.391
 IHC  C5   C6   aromatic  1.385  0.020  1.385
 IHC  N4   C9   aromatic  1.341  0.020  1.341
 IHC  N2   C9   aromatic  1.335  0.020  1.335
 IHC  C19  C18  aromatic  1.389  0.020  1.389
 IHC  C6   C18  aromatic  1.405  0.020  1.405
 IHC  C6   S    aromatic  1.733  0.020  1.733
 IHC  C9   N1   single    1.344  0.020  1.344
 IHC  C18  N5   aromatic  1.378  0.020  1.378
 IHC  S    C7   aromatic  1.746  0.020  1.746
 IHC  N5   C7   aromatic  1.282  0.020  1.282
 IHC  N1   C8   single    1.436  0.020  1.436
 IHC  C7   C8   single    1.498  0.020  1.498
 IHC  N1   H1   single    0.860  0.020  1.020
 IHC  C2   H3   single    0.970  0.020  1.090
 IHC  C2   H4   single    0.970  0.020  1.090
 IHC  C4   H5   single    0.930  0.020  1.080
 IHC  C5   H6   single    0.930  0.020  1.080
 IHC  C8   H7   single    0.970  0.020  1.090
 IHC  C8   H8   single    0.970  0.020  1.090
 IHC  C10  H9   single    0.930  0.020  1.080
 IHC  C14  H10  single    0.930  0.020  1.080
 IHC  C15  H11  single    0.930  0.020  1.080
 IHC  C16  H12  single    0.930  0.020  1.080
 IHC  C19  H13  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
 IHC  O2   C1   C2   118.37  3.000
 IHC  C2   C1   O1   113.48  3.000
 IHC  O2   C1   O1   128.14  3.000
 IHC  H4   C2   H3   106.94  3.000
 IHC  H4   C2   O3   110.74  3.000
 IHC  H3   C2   O3   110.70  3.000
 IHC  H4   C2   C1   108.84  3.000
 IHC  H3   C2   C1   108.95  3.000
 IHC  O3   C2   C1   110.57  3.000
 IHC  C9   N2   N3   118.26  3.000
 IHC  C19  C3   C4   119.99  3.000
 IHC  C19  C3   O3   116.05  3.000
 IHC  C4   C3   O3   123.96  3.000
 IHC  C10  N3   N2   120.12  3.000
 IHC  C3   O3   C2   119.30  3.000
 IHC  H5   C4   C5   118.26  3.000
 IHC  H5   C4   C3   120.87  3.000
 IHC  C5   C4   C3   120.87  3.000
 IHC  C11  N4   C9   115.45  3.000
 IHC  H6   C5   C6   121.28  3.000
 IHC  H6   C5   C4   119.77  3.000
 IHC  C6   C5   C4   118.94  3.000
 IHC  C18  N5   C7   111.07  3.000
 IHC  S    C6   C18  109.45  3.000
 IHC  S    C6   C5   129.87  3.000
 IHC  C18  C6   C5   120.68  3.000
 IHC  S    C7   C8   119.29  3.000
 IHC  C8   C7   N5   124.24  3.000
 IHC  S    C7   N5   116.40  3.000
 IHC  H8   C8   H7   107.33  3.000
 IHC  H8   C8   C7   108.68  3.000
 IHC  H7   C8   C7   108.67  3.000
 IHC  H8   C8   N1   112.05  3.000
 IHC  H7   C8   N1   107.37  3.000
 IHC  C7   C8   N1   112.55  3.000
 IHC  N4   C9   N2   125.28  3.000
 IHC  N2   C9   N1   117.49  3.000
 IHC  N4   C9   N1   117.23  3.000
 IHC  H9   C10  C11  122.34  3.000
 IHC  H9   C10  N3   117.48  3.000
 IHC  C11  C10  N3   120.19  3.000
 IHC  C12  C11  C10  120.97  3.000
 IHC  C10  C11  N4   120.70  3.000
 IHC  C12  C11  N4   118.32  3.000
 IHC  C17  C12  C13  117.68  3.000
 IHC  C17  C12  C11  121.16  3.000
 IHC  C13  C12  C11  121.16  3.000
 IHC  C14  C13  C12  121.67  3.000
 IHC  C12  C13  CL1  119.30  3.000
 IHC  C14  C13  CL1  119.03  3.000
 IHC  H10  C14  C15  120.64  3.000
 IHC  H10  C14  C13  120.28  3.000
 IHC  C15  C14  C13  119.08  3.000
 IHC  H11  C15  C16  119.62  3.000
 IHC  H11  C15  C14  119.59  3.000
 IHC  C16  C15  C14  120.80  3.000
 IHC  H12  C16  C17  120.34  3.000
 IHC  H12  C16  C15  120.70  3.000
 IHC  C17  C16  C15  118.96  3.000
 IHC  C16  C17  C12  121.81  3.000
 IHC  C12  C17  CL2  119.06  3.000
 IHC  C16  C17  CL2  119.13  3.000
 IHC  C19  C18  C6   120.25  3.000
 IHC  C6   C18  N5   114.65  3.000
 IHC  C19  C18  N5   125.11  3.000
 IHC  H13  C19  C18  120.29  3.000
 IHC  H13  C19  C3   120.45  3.000
 IHC  C18  C19  C3   119.26  3.000
 IHC  C7   S    C6    88.43  3.000
 IHC  H1   N1   C9   117.42  3.000
 IHC  H1   N1   C8   119.04  3.000
 IHC  C9   N1   C8   122.79  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
 IHC  CONST_01  C11  C10  N3   N2      0.00   0.0  0
 IHC  CONST_02  C11  N4   C9   N2      0.00   0.0  0
 IHC  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 IHC  CONST_04  C6   C18  C19  C3      0.00   0.0  0
 IHC  CONST_05  N5   C18  C19  C3    180.00   0.0  0
 IHC  CONST_06  C12  C11  C10  N3    180.00   0.0  0
 IHC  CONST_07  N4   C11  C10  N3      0.00   0.0  0
 IHC  CONST_08  N4   C9   N2   N3      0.00   0.0  0
 IHC  CONST_09  C18  C19  C3   C4      0.00   0.0  0
 IHC  CONST_10  C18  C6   C5   C4      0.00   0.0  0
 IHC  CONST_11  S    C6   C5   C4    180.00   0.0  0
 IHC  CONST_14  C19  C3   C4   C5      0.00   0.0  0
 IHC  CONST_15  C19  C18  C6   C5      0.00   0.0  0
 IHC  CONST_16  N5   C18  C6   C5    180.00   0.0  0
 IHC  CONST_17  C7   S    C6   C5    180.00   0.0  0
 IHC  CONST_18  S    C6   C18  N5      0.00   0.0  0
 IHC  CONST_19  C6   S    C7   N5      0.00   0.0  0
 IHC  CONST_20  C7   N5   C18  C6      0.00   0.0  0
 IHC  CONST_21  C18  C6   S    C7      0.00   0.0  0
 IHC  CONST_22  C19  C18  N5   C7    180.00   0.0  0
 IHC  CONST_23  C12  C11  N4   C9    180.00   0.0  0
 IHC  CONST_24  C10  C11  N4   C9      0.00   0.0  0
 IHC  CONST_25  C10  N3   N2   C9      0.00   0.0  0
 IHC  CONST_28  C14  C13  C12  C11   180.00   0.0  0
 IHC  CONST_29  C16  C17  C12  C11   180.00   0.0  0
 IHC  CONST_30  C15  C14  C13  C12     0.00   0.0  0
 IHC  CONST_31  C15  C16  C17  C12     0.00   0.0  0
 IHC  CONST_32  C16  C15  C14  C13     0.00   0.0  0
 IHC  CONST_33  C16  C17  C12  C13     0.00   0.0  0
 IHC  CONST_34  C17  C16  C15  C14     0.00   0.0  0
 IHC  CONST_35  C17  C12  C13  C14     0.00   0.0  0
 IHC  CONST_36  S    C7   N5   C18     0.00   0.0  0
 IHC  CONST_37  S    C6   C18  C19   180.00   0.0  0
 IHC  CONST_38  C15  C14  C13  CL1   180.00   0.0  0
 IHC  CONST_39  C17  C12  C13  CL1   180.00   0.0  0
 IHC  CONST_40  C11  C12  C13  CL1     0.00   0.0  0
 IHC  CONST_41  C15  C16  C17  CL2   180.00   0.0  0
 IHC  CONST_42  C13  C12  C17  CL2   180.00   0.0  0
 IHC  CONST_43  C11  C12  C17  CL2     0.00   0.0  0
 IHC  CONST_44  C11  N4   C9   N1    180.00   0.0  0
 IHC  CONST_45  N3   N2   C9   N1    180.00   0.0  0
 IHC  CONST_46  C5   C4   C3   O3    180.00   0.0  0
 IHC  CONST_47  C18  C19  C3   O3    180.00   0.0  0
 IHC  CONST_48  C8   C7   S    C6    180.00   0.0  0
 IHC  CONST_49  C18  N5   C7   C8    180.00   0.0  0
 IHC  CONST_50  H9   C10  N3   N2    180.00   0.0  0
 IHC  CONST_51  H6   C5   C4   C3    180.00   0.0  0
 IHC  CONST_52  H13  C19  C3   C4    180.00   0.0  0
 IHC  CONST_53  H5   C4   C5   C6    180.00   0.0  0
 IHC  CONST_54  H10  C14  C13  C12   180.00   0.0  0
 IHC  CONST_55  H12  C16  C17  C12   180.00   0.0  0
 IHC  CONST_56  H11  C15  C14  C13   180.00   0.0  0
 IHC  CONST_57  C8   N1   C9   N2      0.00   0.0  0
 IHC  CONST_58  C8   N1   C9   N4    180.00   0.0  0
 IHC  CONST_59  H1   N1   C9   N2    180.00   0.0  0
 IHC  Var_01    S    C7   C8   N1     23.82  30.0  2
 IHC  Var_02    C4   C3   O3   C2      2.72  30.0  2
 IHC  Var_03    C9   N1   C8   C7     74.26  30.0  1
 IHC  Var_04    H3   C2   O3   C3     56.00  30.0  1
 IHC  Var_05    O3   C2   C1   O1   -179.52  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
 IHC  plan-1  N2   0.020
 IHC  plan-1  N3   0.020
 IHC  plan-1  N4   0.020
 IHC  plan-1  C9   0.020
 IHC  plan-1  C10  0.020
 IHC  plan-1  C11  0.020
 IHC  plan-1  C12  0.020
 IHC  plan-1  H9   0.020
 IHC  plan-1  N1   0.020
 IHC  plan-2  CL1  0.020
 IHC  plan-2  CL2  0.020
 IHC  plan-2  C11  0.020
 IHC  plan-2  C12  0.020
 IHC  plan-2  C13  0.020
 IHC  plan-2  C14  0.020
 IHC  plan-2  C15  0.020
 IHC  plan-2  C16  0.020
 IHC  plan-2  C17  0.020
 IHC  plan-2  H10  0.020
 IHC  plan-2  H11  0.020
 IHC  plan-2  H12  0.020
 IHC  plan-3  C3   0.020
 IHC  plan-3  O3   0.020
 IHC  plan-3  C4   0.020
 IHC  plan-3  C5   0.020
 IHC  plan-3  N5   0.020
 IHC  plan-3  C6   0.020
 IHC  plan-3  C7   0.020
 IHC  plan-3  C8   0.020
 IHC  plan-3  C18  0.020
 IHC  plan-3  C19  0.020
 IHC  plan-3  S    0.020
 IHC  plan-3  H5   0.020
 IHC  plan-3  H6   0.020
 IHC  plan-3  H13  0.020
 IHC  plan-4  C8   0.020
 IHC  plan-4  C9   0.020
 IHC  plan-4  H1   0.020
 IHC  plan-4  N1   0.020
 IHC  plan-5  C1   0.020
 IHC  plan-5  O1   0.020
 IHC  plan-5  C2   0.020
 IHC  plan-5  O2   0.020

