# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 09:03:26 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: ~{N}-(5-chloranylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(Nc2scc(n2)c3ccccn3)nc1
#
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
 ZUF  ZUF  ~{N}-(5-chloranylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine  ligand  28  19  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZUF
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
 ZUF  C10  C   CR5   0   0.288   0.3046   0.2405  -0.0002
 ZUF  N12  N   NH1   0  -0.734  -0.7501   1.1043  -0.0136
 ZUF  C13  C   CR6   0   0.579  -2.0836   0.7847   0.0000
 ZUF  C15  C   CR16  0  -0.080  -4.3735   1.4363  -0.0008
 ZUF  C17  C   CR16  0  -0.001  -3.6794  -0.8495   0.0377
 ZUF  C01  C   CR16  0  -0.154   5.6961   1.4686  -0.0700
 ZUF  C02  C   CR16  0  -0.323   6.5517   0.3783  -0.0489
 ZUF  C03  C   CR16  0  -0.079   5.9883  -0.8903  -0.0118
 ZUF  N04  N   N     0  -0.430   4.6831  -1.1107   0.0042
 ZUF  C05  C   CR6   0   0.178   3.8603  -0.0623  -0.0165
 ZUF  C06  C   CR16  0  -0.315   4.3280   1.2500  -0.0537
 ZUF  C07  C   CR5   0   0.336   2.4213  -0.3528   0.0007
 ZUF  C08  C   CR15  0  -0.556   1.8724  -1.5951   0.0333
 ZUF  S09  S   S2    0   0.236   0.1542  -1.4912   0.0405
 ZUF  N11  N   N     0  -0.467   1.5234   0.6796  -0.0176
 ZUF  C14  C   CR16  0  -0.408  -3.0477   1.8015  -0.0137
 ZUF  C16  C   CR6   0  -0.150  -4.6974   0.0821   0.0254
 ZUF  N18  N   N     0  -0.479  -2.3997  -0.4976   0.0250
 ZUF  CL1  CL  CL    0  -0.120  -6.3466  -0.4293   0.0424
 ZUF  H1   H   HNH1  0   0.426  -0.4953   2.0811  -0.0369
 ZUF  H2   H   HCR6  0   0.300  -5.1478   2.1910  -0.0112
 ZUF  H3   H   HCR6  0   0.290  -3.8949  -1.9112   0.0584
 ZUF  H5   H   HCR6  0   0.271   7.6259   0.4997  -0.0606
 ZUF  H6   H   HCR6  0   0.262   6.6252  -1.7680   0.0059
 ZUF  H7   H   HCR6  0   0.269   3.6319   2.0762  -0.0695
 ZUF  H8   H   HCR5  0   0.296   2.3780  -2.5471   0.0518
 ZUF  H9   H   HCR6  0   0.293  -2.7620   2.8446  -0.0348
 ZUF  H4   H   HCR6  0   0.273   6.0863   2.4776  -0.0994

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
 ZUF  CL1  C16  single    1.727  0.020  1.727
 ZUF  C17  C16  aromatic  1.380  0.020  1.380
 ZUF  C17  N18  aromatic  1.327  0.020  1.327
 ZUF  C16  C15  aromatic  1.393  0.020  1.393
 ZUF  N18  C13  aromatic  1.321  0.020  1.321
 ZUF  S09  C08  aromatic  1.721  0.020  1.721
 ZUF  S09  C10  aromatic  1.739  0.020  1.739
 ZUF  C08  C07  aromatic  1.359  0.020  1.359
 ZUF  C15  C14  aromatic  1.375  0.020  1.375
 ZUF  C13  C14  aromatic  1.401  0.020  1.401
 ZUF  C13  N12  single    1.371  0.020  1.371
 ZUF  C10  N12  single    1.363  0.020  1.363
 ZUF  C10  N11  aromatic  1.296  0.020  1.296
 ZUF  C06  C01  aromatic  1.385  0.020  1.385
 ZUF  C06  C05  aromatic  1.394  0.020  1.394
 ZUF  C07  N11  aromatic  1.368  0.020  1.368
 ZUF  C07  C05  single    1.468  0.020  1.468
 ZUF  C01  C02  aromatic  1.386  0.020  1.386
 ZUF  C05  N04  aromatic  1.333  0.020  1.333
 ZUF  C02  C03  aromatic  1.389  0.020  1.389
 ZUF  N04  C03  aromatic  1.324  0.020  1.324
 ZUF  N12  H1   single    0.860  0.020  1.020
 ZUF  C15  H2   single    0.930  0.020  1.080
 ZUF  C17  H3   single    0.930  0.020  1.080
 ZUF  C01  H4   single    0.930  0.020  1.080
 ZUF  C02  H5   single    0.930  0.020  1.080
 ZUF  C03  H6   single    0.930  0.020  1.080
 ZUF  C06  H7   single    0.930  0.020  1.080
 ZUF  C08  H8   single    0.930  0.020  1.080
 ZUF  C14  H9   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
 ZUF  N11  C10  S09  114.79  3.000
 ZUF  N11  C10  N12  120.86  3.000
 ZUF  S09  C10  N12  124.35  3.000
 ZUF  H1   N12  C13  118.09  3.000
 ZUF  H1   N12  C10  114.71  3.000
 ZUF  C13  N12  C10  127.20  3.000
 ZUF  N18  C13  C14  122.68  3.000
 ZUF  C14  C13  N12  120.00  3.000
 ZUF  N18  C13  N12  117.33  3.000
 ZUF  H2   C15  C16  120.82  3.000
 ZUF  H2   C15  C14  120.32  3.000
 ZUF  C16  C15  C14  118.86  3.000
 ZUF  H3   C17  N18  116.86  3.000
 ZUF  H3   C17  C16  120.99  3.000
 ZUF  N18  C17  C16  122.15  3.000
 ZUF  H4   C01  C06  120.23  3.000
 ZUF  H4   C01  C02  120.74  3.000
 ZUF  C06  C01  C02  119.03  3.000
 ZUF  H5   C02  C03  120.40  3.000
 ZUF  H5   C02  C01  121.66  3.000
 ZUF  C03  C02  C01  117.94  3.000
 ZUF  H6   C03  N04  116.36  3.000
 ZUF  H6   C03  C02  120.10  3.000
 ZUF  N04  C03  C02  123.54  3.000
 ZUF  C05  N04  C03  118.52  3.000
 ZUF  C07  C05  C06  121.04  3.000
 ZUF  C07  C05  N04  116.70  3.000
 ZUF  C06  C05  N04  122.27  3.000
 ZUF  H7   C06  C05  120.28  3.000
 ZUF  H7   C06  C01  121.02  3.000
 ZUF  C05  C06  C01  118.70  3.000
 ZUF  N11  C07  C08  115.16  3.000
 ZUF  N11  C07  C05  119.59  3.000
 ZUF  C08  C07  C05  125.25  3.000
 ZUF  H8   C08  S09  121.42  3.000
 ZUF  H8   C08  C07  128.21  3.000
 ZUF  S09  C08  C07  110.37  3.000
 ZUF  C08  S09  C10   88.49  3.000
 ZUF  C07  N11  C10  111.19  3.000
 ZUF  H9   C14  C15  120.72  3.000
 ZUF  H9   C14  C13  121.21  3.000
 ZUF  C15  C14  C13  118.07  3.000
 ZUF  CL1  C16  C17  120.30  3.000
 ZUF  C17  C16  C15  119.01  3.000
 ZUF  CL1  C16  C15  120.69  3.000
 ZUF  C17  N18  C13  119.23  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
 ZUF  CONST_01  C07  C08  S09  C10    0.00   0.0  0
 ZUF  CONST_02  C08  C07  N11  C10    0.00   0.0  0
 ZUF  CONST_03  C05  C07  N11  C10  180.00   0.0  0
 ZUF  CONST_04  C16  C17  N18  C13    0.00   0.0  0
 ZUF  CONST_05  C16  C15  C14  C13    0.00   0.0  0
 ZUF  CONST_06  N18  C17  C16  C15    0.00   0.0  0
 ZUF  CONST_07  N18  C13  C14  C15    0.00   0.0  0
 ZUF  CONST_08  C14  C15  C16  C17    0.00   0.0  0
 ZUF  CONST_09  C14  C13  N18  C17    0.00   0.0  0
 ZUF  CONST_10  C07  C05  C06  C01  180.00   0.0  0
 ZUF  CONST_11  N04  C05  C06  C01    0.00   0.0  0
 ZUF  CONST_12  N04  C03  C02  C01    0.00   0.0  0
 ZUF  CONST_13  C05  C06  C01  C02    0.00   0.0  0
 ZUF  CONST_14  C05  N04  C03  C02    0.00   0.0  0
 ZUF  CONST_15  C06  C01  C02  C03    0.00   0.0  0
 ZUF  CONST_16  C06  C05  N04  C03    0.00   0.0  0
 ZUF  CONST_17  C07  C05  N04  C03  180.00   0.0  0
 ZUF  CONST_18  C08  C07  C05  N04    0.00   0.0  0
 ZUF  CONST_19  N11  C07  C05  N04  180.00   0.0  0
 ZUF  CONST_20  S09  C08  C07  C05  180.00   0.0  0
 ZUF  CONST_21  C08  C07  C05  C06  180.00   0.0  0
 ZUF  CONST_22  N11  C07  C05  C06    0.00   0.0  0
 ZUF  CONST_23  S09  C10  N11  C07    0.00   0.0  0
 ZUF  CONST_24  N11  C10  S09  C08    0.00   0.0  0
 ZUF  CONST_25  N11  C07  C08  S09    0.00   0.0  0
 ZUF  CONST_26  C17  N18  C13  N12  180.00   0.0  0
 ZUF  CONST_27  C15  C14  C13  N12  180.00   0.0  0
 ZUF  CONST_28  C08  S09  C10  N12  180.00   0.0  0
 ZUF  CONST_29  C07  N11  C10  N12  180.00   0.0  0
 ZUF  CONST_30  CL1  C16  C15  C14  180.00   0.0  0
 ZUF  CONST_31  CL1  C16  C17  N18  180.00   0.0  0
 ZUF  CONST_32  H8   C08  S09  C10  180.00   0.0  0
 ZUF  CONST_33  H3   C17  N18  C13  180.00   0.0  0
 ZUF  CONST_34  H2   C15  C14  C13  180.00   0.0  0
 ZUF  CONST_35  H6   C03  C02  C01  180.00   0.0  0
 ZUF  CONST_36  H7   C06  C01  C02  180.00   0.0  0
 ZUF  CONST_37  H4   C01  C02  C03  180.00   0.0  0
 ZUF  CONST_38  H5   C02  C03  N04  180.00   0.0  0
 ZUF  CONST_39  H9   C14  C15  C16  180.00   0.0  0
 ZUF  Var_01    N18  C13  N12  C10   -0.22  30.0  3
 ZUF  Var_02    S09  C10  N12  C13   -0.10  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
 ZUF  plan-1  C10  0.020
 ZUF  plan-1  N12  0.020
 ZUF  plan-1  C05  0.020
 ZUF  plan-1  C07  0.020
 ZUF  plan-1  C08  0.020
 ZUF  plan-1  S09  0.020
 ZUF  plan-1  N11  0.020
 ZUF  plan-1  H8   0.020
 ZUF  plan-2  N12  0.020
 ZUF  plan-2  C13  0.020
 ZUF  plan-2  C15  0.020
 ZUF  plan-2  C17  0.020
 ZUF  plan-2  C14  0.020
 ZUF  plan-2  C16  0.020
 ZUF  plan-2  N18  0.020
 ZUF  plan-2  CL1  0.020
 ZUF  plan-2  H2   0.020
 ZUF  plan-2  H3   0.020
 ZUF  plan-2  H9   0.020
 ZUF  plan-3  C01  0.020
 ZUF  plan-3  C02  0.020
 ZUF  plan-3  C03  0.020
 ZUF  plan-3  N04  0.020
 ZUF  plan-3  C05  0.020
 ZUF  plan-3  C06  0.020
 ZUF  plan-3  C07  0.020
 ZUF  plan-3  H5   0.020
 ZUF  plan-3  H6   0.020
 ZUF  plan-3  H7   0.020
 ZUF  plan-3  H4   0.020

