# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 13:02:45 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: N-[(2Z)-5-(1-methylethyl)-1,3-thiazol-2(3H)-ylidene]-2-pyridin-3-ylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C1=CNC(S1)=NC(=O)Cc2cccnc2
#
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
 U73  U73  N-[(2Z)-5-(1-methylethyl)-1,3-thiazol-2(3H)-ylidene]-2-pyridin-3-ylacetamide  ligand  33  18  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U73
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
 U73  O11   O  O     0  -0.471   0.4356  -0.0882  -0.7715
 U73  C10   C  C     0   0.481  -0.7788  -0.0140  -0.9206
 U73  N9    N  N     0  -0.527  -1.6798   0.0660   0.0882
 U73  C3    C  CR5   0   0.360  -1.2146   0.0609   1.3093
 U73  N4    N  NR15  0  -0.617  -2.0167   0.1318   2.3787
 U73  C5    C  CR15  0   0.050  -1.3999   0.1142   3.6098
 U73  S2    S  S2    0   0.199   0.4401  -0.0321   1.8548
 U73  C1    C  CR5   0  -0.184  -0.0647   0.0283   3.5338
 U73  C6    C  CH1   0  -0.334   0.9284  -0.0142   4.6515
 U73  C8    C  CH3   0  -0.644   1.7234  -1.3203   4.6447
 U73  C7    C  CH3   0  -0.644   1.8641   1.1948   4.6153
 U73  C12   C  CH2   0  -0.663  -1.4194  -0.0136  -2.2948
 U73  C13   C  CR6   0   0.055  -0.4278  -0.0314  -3.4141
 U73  C14   C  CR16  0  -0.180   0.2690  -1.1851  -3.7565
 U73  C15   C  CR16  0  -0.323   1.1823  -1.1435  -4.7966
 U73  C16   C  CR16  0  -0.073   1.3723   0.0587  -5.4634
 U73  N17   N  N     0  -0.402   0.7172   1.1697  -5.1518
 U73  C18   C  CR16  0  -0.106  -0.1561   1.1144  -4.1525
 U73  H4    H  HNR5  0   0.431  -3.0190   0.1861   2.2652
 U73  H5    H  HCR5  0   0.309  -2.0065   0.1673   4.5000
 U73  H6    H  HCH1  0   0.258   0.3472   0.0294   5.5775
 U73  H8C1  H  HCH3  0   0.239   2.3889  -1.3626   5.5078
 U73  H8C2  H  HCH3  0   0.238   1.0666  -2.1894   4.6805
 U73  H8C3  H  HCH3  0   0.221   2.3418  -1.4016   3.7480
 U73  H7C1  H  HCH3  0   0.222   2.4873   1.1853   3.7186
 U73  H7C2  H  HCH3  0   0.238   1.3072   2.1315   4.6290
 U73  H7C3  H  HCH3  0   0.239   2.5296   1.1828   5.4790
 U73  H121  H  HCH2  0   0.290  -2.0824  -0.8820  -2.3528
 U73  H122  H  HCH2  0   0.286  -2.0733   0.8592  -2.3681
 U73  H14   H  HCR6  0   0.266   0.0932  -2.1101  -3.2207
 U73  H15   H  HCR6  0   0.269   1.7391  -2.0232  -5.0895
 U73  H16   H  HCR6  0   0.262   2.0798   0.1232  -6.2826
 U73  H18   H  HCR6  0   0.255  -0.6798   2.0375  -3.9210

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
 U73  O11  C10   double    1.226  0.020  1.226
 U73  C10  N9    single    1.355  0.020  1.355
 U73  C10  C12   single    1.516  0.020  1.516
 U73  N9   C3    double    1.307  0.020  1.307
 U73  C3   N4    aromatic  1.339  0.020  1.339
 U73  C3   S2    aromatic  1.745  0.020  1.745
 U73  N4   C5    aromatic  1.377  0.020  1.377
 U73  N4   H4    single    0.860  0.020  1.020
 U73  C5   C1    aromatic  1.340  0.020  1.340
 U73  C5   H5    single    0.930  0.020  1.080
 U73  S2   C1    aromatic  1.754  0.020  1.754
 U73  C1   C6    single    1.496  0.020  1.496
 U73  C6   C8    single    1.529  0.020  1.529
 U73  C6   C7    single    1.529  0.020  1.529
 U73  C6   H6    single    0.970  0.020  1.090
 U73  C8   H8C1  single    0.970  0.020  1.090
 U73  C8   H8C2  single    0.970  0.020  1.090
 U73  C8   H8C3  single    0.970  0.020  1.090
 U73  C7   H7C1  single    0.970  0.020  1.090
 U73  C7   H7C2  single    0.970  0.020  1.090
 U73  C7   H7C3  single    0.970  0.020  1.090
 U73  C12  C13   single    1.495  0.020  1.495
 U73  C12  H121  single    0.970  0.020  1.090
 U73  C12  H122  single    0.970  0.020  1.090
 U73  C13  C14   aromatic  1.391  0.020  1.391
 U73  C13  C18   aromatic  1.390  0.020  1.390
 U73  C14  C15   aromatic  1.385  0.020  1.385
 U73  C14  H14   single    0.930  0.020  1.080
 U73  C15  C16   aromatic  1.388  0.020  1.388
 U73  C15  H15   single    0.930  0.020  1.080
 U73  C16  N17   aromatic  1.327  0.020  1.327
 U73  C16  H16   single    0.930  0.020  1.080
 U73  N17  C18   aromatic  1.328  0.020  1.328
 U73  C18  H18   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
 U73  C12   C10  N9    113.19  3.000
 U73  C12   C10  O11   121.93  3.000
 U73  N9    C10  O11   124.88  3.000
 U73  C3    N9   C10   117.31  3.000
 U73  S2    C3   N4    108.74  3.000
 U73  S2    C3   N9    129.05  3.000
 U73  N4    C3   N9    122.21  3.000
 U73  H4    N4   C5    123.06  3.000
 U73  H4    N4   C3    120.51  3.000
 U73  C5    N4   C3    116.43  3.000
 U73  H5    C5   C1    127.61  3.000
 U73  H5    C5   N4    119.04  3.000
 U73  C1    C5   N4    113.35  3.000
 U73  C1    S2   C3     91.40  3.000
 U73  C6    C1   S2    121.54  3.000
 U73  C6    C1   C5    128.38  3.000
 U73  S2    C1   C5    110.07  3.000
 U73  H6    C6   C7    108.28  3.000
 U73  H6    C6   C8    108.30  3.000
 U73  C7    C6   C8    110.92  3.000
 U73  H6    C6   C1    106.17  3.000
 U73  C7    C6   C1    111.47  3.000
 U73  C8    C6   C1    111.48  3.000
 U73  H8C3  C8   H8C2  107.99  3.000
 U73  H8C3  C8   H8C1  107.53  3.000
 U73  H8C2  C8   H8C1  108.10  3.000
 U73  H8C3  C8   C6    111.20  3.000
 U73  H8C2  C8   C6    111.57  3.000
 U73  H8C1  C8   C6    110.29  3.000
 U73  H7C3  C7   H7C2  108.14  3.000
 U73  H7C3  C7   H7C1  107.58  3.000
 U73  H7C2  C7   H7C1  108.02  3.000
 U73  H7C3  C7   C6    110.24  3.000
 U73  H7C2  C7   C6    111.50  3.000
 U73  H7C1  C7   C6    111.21  3.000
 U73  H122  C12  H121  105.53  3.000
 U73  H122  C12  C13   110.85  3.000
 U73  H121  C12  C13   110.65  3.000
 U73  H122  C12  C10   108.29  3.000
 U73  H121  C12  C10   107.69  3.000
 U73  C13   C12  C10   113.46  3.000
 U73  C18   C13  C14   117.07  3.000
 U73  C18   C13  C12   121.16  3.000
 U73  C14   C13  C12   121.77  3.000
 U73  H14   C14  C15   120.27  3.000
 U73  H14   C14  C13   120.35  3.000
 U73  C15   C14  C13   119.38  3.000
 U73  H15   C15  C16   120.26  3.000
 U73  H15   C15  C14   121.24  3.000
 U73  C16   C15  C14   118.50  3.000
 U73  H16   C16  N17   116.72  3.000
 U73  H16   C16  C15   120.26  3.000
 U73  N17   C16  C15   123.02  3.000
 U73  C18   N17  C16   117.80  3.000
 U73  H18   C18  N17   116.23  3.000
 U73  H18   C18  C13   119.54  3.000
 U73  N17   C18  C13   124.23  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
 U73  CONST_01  C1    C5   N4   C3      0.00   0.0  0
 U73  CONST_02  C5    C1   S2   C3      0.00   0.0  0
 U73  CONST_03  C1    S2   C3   N4      0.00   0.0  0
 U73  CONST_04  S2    C1   C5   N4      0.00   0.0  0
 U73  CONST_05  S2    C3   N4   C5      0.00   0.0  0
 U73  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 U73  CONST_07  C16   N17  C18  C13     0.00   0.0  0
 U73  CONST_08  N17   C18  C13  C14     0.00   0.0  0
 U73  CONST_09  N17   C16  C15  C14     0.00   0.0  0
 U73  CONST_10  C18   C13  C14  C15     0.00   0.0  0
 U73  CONST_11  C18   N17  C16  C15     0.00   0.0  0
 U73  CONST_12  C5    N4   C3   N9    180.00   0.0  0
 U73  CONST_13  C1    S2   C3   N9    180.00   0.0  0
 U73  CONST_14  C6    C1   S2   C3    180.00   0.0  0
 U73  CONST_15  C6    C1   C5   N4    180.00   0.0  0
 U73  CONST_16  C15   C14  C13  C12   180.00   0.0  0
 U73  CONST_17  N17   C18  C13  C12   180.00   0.0  0
 U73  CONST_18  H5    C5   N4   C3    180.00   0.0  0
 U73  CONST_19  H4    N4   C3   S2    180.00   0.0  0
 U73  CONST_20  H15   C15  C14  C13   180.00   0.0  0
 U73  CONST_21  H18   C18  C13  C14   180.00   0.0  0
 U73  CONST_22  H16   C16  C15  C14   180.00   0.0  0
 U73  CONST_23  H14   C14  C15  C16   180.00   0.0  0
 U73  CONST_24  C3    N9   C10  O11     0.00   0.0  0
 U73  CONST_25  C12   C10  N9   C3    180.00   0.0  0
 U73  Var_01    N4    C3   N9   C10  -179.81  30.0  2
 U73  Var_02    C14   C13  C12  C10    75.26  30.0  2
 U73  Var_03    C8    C6   C1   C5    118.28  30.0  2
 U73  Var_04    C13   C12  C10  O11    -3.33  30.0  3
 U73  Var_05    H8C1  C8   C6   C1   -175.88  30.0  3
 U73  Var_06    H7C1  C7   C6   C1    -64.98  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
 U73  plan-1  N9   0.020
 U73  plan-1  C3   0.020
 U73  plan-1  N4   0.020
 U73  plan-1  C5   0.020
 U73  plan-1  S2   0.020
 U73  plan-1  C1   0.020
 U73  plan-1  C6   0.020
 U73  plan-1  H4   0.020
 U73  plan-1  H5   0.020
 U73  plan-2  C12  0.020
 U73  plan-2  C13  0.020
 U73  plan-2  C14  0.020
 U73  plan-2  C15  0.020
 U73  plan-2  C16  0.020
 U73  plan-2  N17  0.020
 U73  plan-2  C18  0.020
 U73  plan-2  H14  0.020
 U73  plan-2  H15  0.020
 U73  plan-2  H16  0.020
 U73  plan-2  H18  0.020
 U73  plan-3  O11  0.020
 U73  plan-3  C10  0.020
 U73  plan-3  N9   0.020
 U73  plan-3  C3   0.020
 U73  plan-3  C12  0.020

