# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 16:08:14 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1cccnc1)N2CCN(CC2)c3snc(n3)c4ccccc4
#
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
 17J  17J  4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide  ligand  44  26  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_17J
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
 17J  C2   C  C     0   0.720   3.3693  -0.5554   0.4571
 17J  O1   O  O     0  -0.511   3.9920  -1.5859   0.2546
 17J  N10  N  NT    0  -0.506   2.0562  -0.5437   0.8125
 17J  C15  C  CH2   0  -0.304   1.3788  -1.7814   1.1404
 17J  C14  C  CH2   0  -0.316   0.2324  -2.0482   0.1785
 17J  N13  N  NT    0  -0.491  -0.6428  -0.8933   0.1222
 17J  C12  C  CH2   0  -0.300   0.0181   0.3650  -0.1759
 17J  C11  C  CH2   0  -0.328   1.1681   0.6034   0.7920
 17J  C16  C  CR5   0   0.337  -1.9712  -0.9913   0.1271
 17J  S20  S  S2    0   0.301  -2.8384  -2.4913   0.3470
 17J  N19  N  N     0  -0.583  -4.3051  -1.7104   0.2492
 17J  C18  C  CR5   0   0.431  -4.0776  -0.4399   0.0615
 17J  N17  N  N     0  -0.489  -2.8008   0.0098  -0.0194
 17J  C21  C  CR6   0   0.019  -5.1925   0.5123  -0.0654
 17J  C26  C  CR16  0  -0.280  -6.5136   0.0786   0.0513
 17J  C25  C  CR16  0  -0.241  -7.5589   0.9794  -0.0717
 17J  C24  C  CR16  0  -0.255  -7.2992   2.3237  -0.3131
 17J  C23  C  CR16  0  -0.240  -5.9869   2.7613  -0.4288
 17J  C22  C  CR16  0  -0.290  -4.9379   1.8617  -0.3056
 17J  H2   H  HCH2  0   0.282   2.0791  -2.6103   1.1076
 17J  H3   H  HCH2  0   0.257   0.9841  -1.7121   2.1587
 17J  H4   H  HCH2  0   0.265   0.6166  -2.2716  -0.8217
 17J  H5   H  HCH2  0   0.274  -0.3112  -2.9260   0.5295
 17J  H6   H  HCH2  0   0.257   0.3988   0.3413  -1.2023
 17J  H7   H  HCH2  0   0.288  -0.6997   1.1770  -0.0979
 17J  H8   H  HCH2  0   0.260   0.7772   0.7846   1.7973
 17J  H9   H  HCH2  0   0.274   1.6801   1.5065   0.4713
 17J  H10  H  HCR6  0   0.256  -6.7211  -0.9660   0.2408
 17J  H11  H  HCR6  0   0.260  -8.5796   0.6327   0.0223
 17J  H12  H  HCR6  0   0.261  -8.1169   3.0259  -0.4097
 17J  H13  H  HCR6  0   0.260  -5.7771   3.8064  -0.6151
 17J  H14  H  HCR6  0   0.258  -3.9168   2.2060  -0.3978
 17J  C3   C  CR6   0   0.283   5.2921   0.8696  -0.0265
 17J  N1   N  NH1   0  -0.787   3.9614   0.6862   0.3517
 17J  C4   C  CR16  0  -0.231   6.0770   1.8027   0.6422
 17J  C1   C  CR16  0  -0.317   7.3808   2.0103   0.2246
 17J  C5   C  CR16  0  -0.085   7.8640   1.2685  -0.8409
 17J  N2   N  N     0  -0.398   7.1186   0.3827  -1.4922
 17J  C7   C  CR16  0  -0.094   5.8664   0.1941  -1.1061
 17J  H1   H  HNH1  0   0.416   3.5721   1.4396   0.8962
 17J  H15  H  HCR6  0   0.283   5.6733   2.3581   1.4804
 17J  H16  H  HCR6  0   0.274   8.0136   2.7304   0.7246
 17J  H17  H  HCR6  0   0.262   8.8828   1.3989  -1.1871
 17J  H18  H  HCR6  0   0.268   5.2866  -0.5166  -1.6805

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
 17J  C23  C24  aromatic  1.388  0.020  1.388
 17J  C23  C22  aromatic  1.387  0.020  1.387
 17J  C24  C25  aromatic  1.390  0.020  1.390
 17J  C22  C21  aromatic  1.394  0.020  1.394
 17J  C25  C26  aromatic  1.385  0.020  1.385
 17J  C21  C26  aromatic  1.395  0.020  1.395
 17J  C21  C18  single    1.472  0.020  1.472
 17J  N17  C18  aromatic  1.356  0.020  1.356
 17J  N17  C16  aromatic  1.308  0.020  1.308
 17J  C18  N19  aromatic  1.304  0.020  1.304
 17J  C14  C15  single    1.520  0.020  1.520
 17J  C14  N13  single    1.450  0.020  1.450
 17J  C15  N10  single    1.449  0.020  1.449
 17J  O1   C2   double    1.221  0.020  1.221
 17J  C16  N13  single    1.332  0.020  1.332
 17J  C16  S20  aromatic  1.746  0.020  1.746
 17J  N13  C12  single    1.452  0.020  1.452
 17J  N19  S20  aromatic  1.665  0.020  1.665
 17J  N10  C2   single    1.360  0.020  1.360
 17J  N10  C11  single    1.451  0.020  1.451
 17J  C12  C11  single    1.522  0.020  1.522
 17J  C15  H2   single    0.970  0.020  1.090
 17J  C15  H3   single    0.970  0.020  1.090
 17J  C14  H4   single    0.970  0.020  1.090
 17J  C14  H5   single    0.970  0.020  1.090
 17J  C12  H6   single    0.970  0.020  1.090
 17J  C12  H7   single    0.970  0.020  1.090
 17J  C11  H8   single    0.970  0.020  1.090
 17J  C11  H9   single    0.970  0.020  1.090
 17J  C26  H10  single    0.930  0.020  1.080
 17J  C25  H11  single    0.930  0.020  1.080
 17J  C24  H12  single    0.930  0.020  1.080
 17J  C23  H13  single    0.930  0.020  1.080
 17J  C22  H14  single    0.930  0.020  1.080
 17J  N1   C3   single    1.395  0.020  1.395
 17J  C2   N1   single    1.380  0.020  1.380
 17J  C3   C4   aromatic  1.391  0.020  1.391
 17J  C4   C1   aromatic  1.385  0.020  1.385
 17J  C1   C5   aromatic  1.385  0.020  1.385
 17J  C5   N2   aromatic  1.328  0.020  1.328
 17J  N2   C7   aromatic  1.324  0.020  1.324
 17J  C7   C3   aromatic  1.397  0.020  1.397
 17J  N1   H1   single    0.890  0.020  1.040
 17J  C4   H15  single    0.930  0.020  1.080
 17J  C1   H16  single    0.930  0.020  1.080
 17J  C5   H17  single    0.930  0.020  1.080
 17J  C7   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
 17J  N1   C2   N10  115.25  3.000
 17J  N1   C2   O1   121.87  3.000
 17J  N10  C2   O1   122.89  3.000
 17J  C11  N10  C15  113.11  3.000
 17J  C11  N10  C2   126.44  3.000
 17J  C15  N10  C2   120.21  3.000
 17J  H3   C15  H2   108.01  3.000
 17J  H3   C15  C14  109.14  3.000
 17J  H2   C15  C14  109.48  3.000
 17J  H3   C15  N10  108.97  3.000
 17J  H2   C15  N10  110.12  3.000
 17J  C14  C15  N10  111.06  3.000
 17J  H5   C14  H4   107.74  3.000
 17J  H5   C14  N13  110.65  3.000
 17J  H4   C14  N13  109.81  3.000
 17J  H5   C14  C15  108.28  3.000
 17J  H4   C14  C15  110.44  3.000
 17J  N13  C14  C15  109.88  3.000
 17J  C16  N13  C12  121.22  3.000
 17J  C12  N13  C14  115.05  3.000
 17J  C16  N13  C14  122.90  3.000
 17J  H7   C12  H6   108.25  3.000
 17J  H7   C12  C11  109.67  3.000
 17J  H6   C12  C11  109.69  3.000
 17J  H7   C12  N13  109.40  3.000
 17J  H6   C12  N13  109.38  3.000
 17J  C11  C12  N13  110.43  3.000
 17J  H9   C11  H8   107.57  3.000
 17J  H9   C11  C12  107.37  3.000
 17J  H8   C11  C12  109.90  3.000
 17J  H9   C11  N10  111.90  3.000
 17J  H8   C11  N10  109.68  3.000
 17J  C12  C11  N10  110.35  3.000
 17J  N17  C16  S20  110.88  3.000
 17J  S20  C16  N13  123.97  3.000
 17J  N17  C16  N13  125.14  3.000
 17J  N19  S20  C16   91.56  3.000
 17J  C18  N19  S20  108.16  3.000
 17J  C21  C18  N17  119.57  3.000
 17J  N17  C18  N19  119.73  3.000
 17J  C21  C18  N19  120.70  3.000
 17J  C18  N17  C16  109.67  3.000
 17J  C22  C21  C26  119.22  3.000
 17J  C26  C21  C18  120.60  3.000
 17J  C22  C21  C18  120.19  3.000
 17J  H10  C26  C25  119.92  3.000
 17J  H10  C26  C21  119.76  3.000
 17J  C25  C26  C21  120.32  3.000
 17J  H11  C25  C24  120.07  3.000
 17J  H11  C25  C26  119.71  3.000
 17J  C24  C25  C26  120.21  3.000
 17J  H12  C24  C23  120.15  3.000
 17J  H12  C24  C25  120.12  3.000
 17J  C23  C24  C25  119.72  3.000
 17J  H13  C23  C22  119.66  3.000
 17J  H13  C23  C24  120.14  3.000
 17J  C22  C23  C24  120.20  3.000
 17J  H14  C22  C23  119.99  3.000
 17J  H14  C22  C21  119.69  3.000
 17J  C23  C22  C21  120.32  3.000
 17J  C7   C3   C4   117.64  3.000
 17J  C7   C3   N1   122.54  3.000
 17J  C4   C3   N1   119.74  3.000
 17J  H1   N1   C3   114.61  3.000
 17J  H1   N1   C2   117.76  3.000
 17J  C3   N1   C2   123.25  3.000
 17J  H15  C4   C1   120.48  3.000
 17J  H15  C4   C3   120.37  3.000
 17J  C1   C4   C3   119.15  3.000
 17J  H16  C1   C5   120.54  3.000
 17J  H16  C1   C4   120.76  3.000
 17J  C5   C1   C4   118.69  3.000
 17J  H17  C5   N2   116.81  3.000
 17J  H17  C5   C1   120.61  3.000
 17J  N2   C5   C1   122.58  3.000
 17J  C7   N2   C5   118.87  3.000
 17J  H18  C7   N2   116.45  3.000
 17J  H18  C7   C3   120.50  3.000
 17J  N2   C7   C3   123.05  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
 17J  CONST_01  C21  C18  N17  C16   180.00   0.0  0
 17J  CONST_02  N19  C18  N17  C16     0.00   0.0  0
 17J  CONST_03  C18  N19  S20  C16     0.00   0.0  0
 17J  CONST_04  C18  N17  C16  S20     0.00   0.0  0
 17J  CONST_05  C21  C18  N19  S20   180.00   0.0  0
 17J  CONST_06  N17  C18  N19  S20     0.00   0.0  0
 17J  CONST_07  C22  C21  C18  N19   180.00   0.0  0
 17J  CONST_08  C26  C21  C18  N19     0.00   0.0  0
 17J  CONST_09  N17  C16  S20  N19     0.00   0.0  0
 17J  CONST_10  C23  C22  C21  C18   180.00   0.0  0
 17J  CONST_11  C25  C26  C21  C18   180.00   0.0  0
 17J  CONST_12  C22  C21  C18  N17     0.00   0.0  0
 17J  CONST_13  C26  C21  C18  N17   180.00   0.0  0
 17J  CONST_14  C24  C23  C22  C21     0.00   0.0  0
 17J  CONST_15  C24  C25  C26  C21     0.00   0.0  0
 17J  CONST_16  C23  C24  C25  C26     0.00   0.0  0
 17J  CONST_17  C23  C22  C21  C26     0.00   0.0  0
 17J  CONST_18  C22  C23  C24  C25     0.00   0.0  0
 17J  CONST_19  C22  C21  C26  C25     0.00   0.0  0
 17J  CONST_20  C5   C1   C4   C3      0.00   0.0  0
 17J  CONST_21  C5   N2   C7   C3      0.00   0.0  0
 17J  CONST_22  N2   C7   C3   C4      0.00   0.0  0
 17J  CONST_23  N2   C5   C1   C4      0.00   0.0  0
 17J  CONST_24  C7   C3   C4   C1      0.00   0.0  0
 17J  CONST_25  C7   N2   C5   C1      0.00   0.0  0
 17J  CONST_26  C18  N17  C16  N13   180.00   0.0  0
 17J  CONST_27  N19  S20  C16  N13   180.00   0.0  0
 17J  CONST_28  C1   C4   C3   N1    180.00   0.0  0
 17J  CONST_29  N2   C7   C3   N1    180.00   0.0  0
 17J  CONST_30  H14  C22  C21  C18     0.00   0.0  0
 17J  CONST_31  H10  C26  C21  C18     0.00   0.0  0
 17J  CONST_32  H13  C23  C22  C21   180.00   0.0  0
 17J  CONST_33  H11  C25  C26  C21   180.00   0.0  0
 17J  CONST_34  H12  C24  C25  C26   180.00   0.0  0
 17J  CONST_35  H16  C1   C4   C3    180.00   0.0  0
 17J  CONST_36  H18  C7   C3   C4    180.00   0.0  0
 17J  CONST_37  H17  C5   C1   C4    180.00   0.0  0
 17J  CONST_38  H15  C4   C1   C5    180.00   0.0  0
 17J  CONST_39  C15  N10  C2   O1      0.00   0.0  0
 17J  CONST_40  C11  N10  C2   O1    180.00   0.0  0
 17J  CONST_43  C3   N1   C2   N10   180.00   0.0  0
 17J  CONST_44  N1   C2   N10  C15   180.00   0.0  0
 17J  CONST_45  N1   C2   N10  C11     0.00   0.0  0
 17J  CONST_47  C3   N1   C2   O1      0.00   0.0  0
 17J  Var_01    N13  C14  C15  N10   -52.91  30.0  1
 17J  Var_02    N13  C12  C11  N10    52.84  30.0  1
 17J  Var_03    C16  N13  C14  C15  -137.06  30.0  1
 17J  Var_04    C12  C11  N10  C15   -56.20  30.0  1
 17J  Var_05    C11  N10  C15  C14    56.57  30.0  1
 17J  Var_06    N17  C16  N13  C14  -174.77  30.0  1
 17J  Var_07    C11  C12  N13  C14   -53.60  30.0  1

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
 17J  plan-1  N13  0.020
 17J  plan-1  C16  0.020
 17J  plan-1  S20  0.020
 17J  plan-1  N19  0.020
 17J  plan-1  C18  0.020
 17J  plan-1  N17  0.020
 17J  plan-1  C21  0.020
 17J  plan-2  C18  0.020
 17J  plan-2  C21  0.020
 17J  plan-2  C26  0.020
 17J  plan-2  C25  0.020
 17J  plan-2  C24  0.020
 17J  plan-2  C23  0.020
 17J  plan-2  C22  0.020
 17J  plan-2  H10  0.020
 17J  plan-2  H11  0.020
 17J  plan-2  H12  0.020
 17J  plan-2  H13  0.020
 17J  plan-2  H14  0.020
 17J  plan-3  C3   0.020
 17J  plan-3  N1   0.020
 17J  plan-3  C4   0.020
 17J  plan-3  C1   0.020
 17J  plan-3  C5   0.020
 17J  plan-3  N2   0.020
 17J  plan-3  C7   0.020
 17J  plan-3  H15  0.020
 17J  plan-3  H16  0.020
 17J  plan-3  H17  0.020
 17J  plan-3  H18  0.020
 17J  plan-4  C2   0.020
 17J  plan-4  O1   0.020
 17J  plan-4  N10  0.020
 17J  plan-4  C15  0.020
 17J  plan-4  C11  0.020
 17J  plan-4  C3   0.020
 17J  plan-4  N1   0.020
 17J  plan-4  H1   0.020

