# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:32:44 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(CC(=O)Nc2scc(n2)c3ccnc(N)c3)c1
#
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
 8UV  8UV  N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide  ligand  40  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8UV
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
 8UV  C1   C  CH3   0  -0.436   7.8405  -0.8634   1.5716
 8UV  C4   C  CR16  0  -0.394   6.4370   0.0102  -0.7003
 8UV  C6   C  CR16  0  -0.321   4.3943   0.9380  -1.6006
 8UV  C9   C  CH2   0  -0.705   2.4420   1.4653  -0.1112
 8UV  N12  N  NH1   0  -0.700   0.1306   0.7568  -0.0982
 8UV  C13  C  CR5   0   0.299  -0.9558  -0.0725  -0.2132
 8UV  C19  C  CR16  0  -0.438  -5.4709  -1.3655  -0.2246
 8UV  C20  C  CR16  0  -0.058  -6.7904  -1.0327  -0.0108
 8UV  C22  C  CR6   0   0.470  -6.2912   1.0952   0.6317
 8UV  O2   O  O2    0  -0.472   6.5282  -0.3527   1.6937
 8UV  C3   C  CR6   0   0.396   5.8888   0.0504   0.5789
 8UV  C5   C  CR16  0  -0.230   5.6799   0.4577  -1.7778
 8UV  C7   C  CR6   0   0.162   3.8436   0.9764  -0.3207
 8UV  C8   C  CR16  0  -0.391   4.5912   0.5352   0.7583
 8UV  C10  C  C     0   0.582   1.4219   0.3649  -0.2916
 8UV  O11  O  O     0  -0.439   1.6918  -0.7814  -0.5862
 8UV  N14  N  N     0  -0.449  -2.1585   0.3485  -0.0076
 8UV  C15  C  CR5   0   0.374  -3.0713  -0.6582  -0.1878
 8UV  C16  C  CR15  0  -0.586  -2.5315  -1.8571  -0.5365
 8UV  S17  S  S2    0   0.256  -0.8211  -1.7446  -0.6462
 8UV  C18  C  CR6   0   0.160  -4.4984  -0.3833   0.0098
 8UV  N21  N  N     0  -0.463  -7.2103   0.1595   0.4059
 8UV  C23  C  CR16  0  -0.442  -4.9181   0.8612   0.4412
 8UV  H1   H  HCH3  0   0.228   8.5316  -0.1212   1.1637
 8UV  H2   H  HCH3  0   0.259   8.1648  -1.1280   2.5749
 8UV  H3   H  HCH3  0   0.228   7.8739  -1.7577   0.9437
 8UV  H4   H  HCR6  0   0.279   7.4383  -0.3573  -0.8780
 8UV  H5   H  HCR6  0   0.249   3.8206   1.2845  -2.4513
 8UV  H6   H  HCH2  0   0.310   2.3205   1.8863   0.8908
 8UV  H7   H  HCH2  0   0.312   2.2010   2.2721  -0.8096
 8UV  H8   H  HNH1  0   0.432  -0.0741   1.7159   0.1471
 8UV  H9   H  HCR6  0   0.253  -5.2138  -2.3570  -0.5695
 8UV  H10  H  HCR6  0   0.257  -7.5652  -1.7708  -0.1890
 8UV  H11  H  HCR6  0   0.259   6.1114   0.4267  -2.7701
 8UV  H12  H  HCR6  0   0.257   4.1746   0.5659   1.7589
 8UV  H13  H  HCR5  0   0.305  -3.0325  -2.7925  -0.7286
 8UV  H14  H  HCR6  0   0.264  -4.2023   1.6487   0.6350
 8UV  H15  H  HNH2  0   0.390  -6.1265   3.0946   0.9913
 8UV  H16  H  HNH2  0   0.382  -7.7083   2.4949   0.9821
 8UV  N24  N  NH2   0  -0.838  -6.7288   2.2965   1.1047

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
 8UV  N21  C20  aromatic  1.331  0.020  1.331
 8UV  N21  C22  aromatic  1.331  0.020  1.331
 8UV  C20  C19  aromatic  1.378  0.020  1.378
 8UV  N24  C22  single    1.363  0.020  1.363
 8UV  C22  C23  aromatic  1.406  0.020  1.406
 8UV  C19  C18  aromatic  1.402  0.020  1.402
 8UV  C23  C18  aromatic  1.382  0.020  1.382
 8UV  C18  C15  single    1.467  0.020  1.467
 8UV  C15  C16  aromatic  1.360  0.020  1.360
 8UV  C15  N14  aromatic  1.371  0.020  1.371
 8UV  C16  S17  aromatic  1.718  0.020  1.718
 8UV  N14  C13  aromatic  1.291  0.020  1.291
 8UV  S17  C13  aromatic  1.732  0.020  1.732
 8UV  C13  N12  single    1.372  0.020  1.372
 8UV  N12  C10  single    1.363  0.020  1.363
 8UV  C10  O11  double    1.214  0.020  1.214
 8UV  C10  C9   single    1.511  0.020  1.511
 8UV  C9   C7   single    1.499  0.020  1.499
 8UV  C6   C7   aromatic  1.394  0.020  1.394
 8UV  C6   C5   aromatic  1.384  0.020  1.384
 8UV  C7   C8   aromatic  1.385  0.020  1.385
 8UV  C5   C4   aromatic  1.391  0.020  1.391
 8UV  C8   C3   aromatic  1.397  0.020  1.397
 8UV  C4   C3   aromatic  1.392  0.020  1.392
 8UV  C3   O2   single    1.347  0.020  1.347
 8UV  C1   O2   single    1.413  0.020  1.413
 8UV  C1   H1   single    0.970  0.020  1.090
 8UV  C1   H2   single    0.970  0.020  1.090
 8UV  C1   H3   single    0.970  0.020  1.090
 8UV  C4   H4   single    0.930  0.020  1.080
 8UV  C6   H5   single    0.930  0.020  1.080
 8UV  C9   H6   single    0.970  0.020  1.090
 8UV  C9   H7   single    0.970  0.020  1.090
 8UV  N12  H8   single    0.860  0.020  1.020
 8UV  C19  H9   single    0.930  0.020  1.080
 8UV  C20  H10  single    0.930  0.020  1.080
 8UV  C5   H11  single    0.930  0.020  1.080
 8UV  C8   H12  single    0.930  0.020  1.080
 8UV  C16  H13  single    0.930  0.020  1.080
 8UV  C23  H14  single    0.930  0.020  1.080
 8UV  N24  H15  single    0.890  0.020  1.040
 8UV  N24  H16  single    0.890  0.020  1.040

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
 8UV  H3   C1   H2   108.77  3.000
 8UV  H3   C1   H1   108.77  3.000
 8UV  H2   C1   H1   108.72  3.000
 8UV  H3   C1   O2   111.94  3.000
 8UV  H2   C1   O2   106.57  3.000
 8UV  H1   C1   O2   111.96  3.000
 8UV  H4   C4   C5   119.08  3.000
 8UV  H4   C4   C3   121.70  3.000
 8UV  C5   C4   C3   119.22  3.000
 8UV  H5   C6   C7   120.21  3.000
 8UV  H5   C6   C5   120.17  3.000
 8UV  C7   C6   C5   119.62  3.000
 8UV  H7   C9   H6   106.06  3.000
 8UV  H7   C9   C10  108.18  3.000
 8UV  H6   C9   C10  108.34  3.000
 8UV  H7   C9   C7   110.93  3.000
 8UV  H6   C9   C7   110.95  3.000
 8UV  C10  C9   C7   112.14  3.000
 8UV  H8   N12  C10  119.94  3.000
 8UV  H8   N12  C13  115.70  3.000
 8UV  C10  N12  C13  124.37  3.000
 8UV  S17  C13  N14  115.28  3.000
 8UV  S17  C13  N12  122.89  3.000
 8UV  N14  C13  N12  121.83  3.000
 8UV  H9   C19  C18  122.08  3.000
 8UV  H9   C19  C20  119.94  3.000
 8UV  C18  C19  C20  117.98  3.000
 8UV  H10  C20  N21  115.83  3.000
 8UV  H10  C20  C19  119.62  3.000
 8UV  N21  C20  C19  124.56  3.000
 8UV  N24  C22  C23  120.49  3.000
 8UV  C23  C22  N21  122.30  3.000
 8UV  N24  C22  N21  117.18  3.000
 8UV  C3   O2   C1   118.51  3.000
 8UV  C8   C3   O2   116.02  3.000
 8UV  O2   C3   C4   124.40  3.000
 8UV  C8   C3   C4   119.59  3.000
 8UV  H11  C5   C6   119.85  3.000
 8UV  H11  C5   C4   118.94  3.000
 8UV  C6   C5   C4   121.21  3.000
 8UV  C8   C7   C9   119.98  3.000
 8UV  C8   C7   C6   119.56  3.000
 8UV  C9   C7   C6   120.45  3.000
 8UV  H12  C8   C7   120.17  3.000
 8UV  H12  C8   C3   119.03  3.000
 8UV  C7   C8   C3   120.80  3.000
 8UV  O11  C10  N12  121.10  3.000
 8UV  O11  C10  C9   124.50  3.000
 8UV  N12  C10  C9   114.40  3.000
 8UV  C15  N14  C13  111.10  3.000
 8UV  C18  C15  C16  125.86  3.000
 8UV  C16  C15  N14  114.63  3.000
 8UV  C18  C15  N14  119.50  3.000
 8UV  H13  C16  S17  120.54  3.000
 8UV  H13  C16  C15  128.74  3.000
 8UV  S17  C16  C15  110.72  3.000
 8UV  C16  S17  C13   88.27  3.000
 8UV  C23  C18  C15  120.42  3.000
 8UV  C15  C18  C19  121.40  3.000
 8UV  C23  C18  C19  118.18  3.000
 8UV  C22  N21  C20  117.71  3.000
 8UV  H14  C23  C18  120.68  3.000
 8UV  H14  C23  C22  120.06  3.000
 8UV  C18  C23  C22  119.26  3.000
 8UV  H16  N24  H15  114.35  3.000
 8UV  H16  N24  C22  116.34  3.000
 8UV  H15  N24  C22  117.88  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
 8UV  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 8UV  CONST_02  C7   C8   C3   C4     0.00   0.0  0
 8UV  CONST_03  C3   C8   C7   C6     0.00   0.0  0
 8UV  CONST_04  C3   C4   C5   C6     0.00   0.0  0
 8UV  CONST_05  C18  C15  N14  C13  180.00   0.0  0
 8UV  CONST_06  C16  C15  N14  C13    0.00   0.0  0
 8UV  CONST_07  C15  C16  S17  C13    0.00   0.0  0
 8UV  CONST_08  C22  N21  C20  C19    0.00   0.0  0
 8UV  CONST_09  C22  C23  C18  C19    0.00   0.0  0
 8UV  CONST_10  C16  C15  C18  C19    0.00   0.0  0
 8UV  CONST_11  N14  C15  C18  C19  180.00   0.0  0
 8UV  CONST_12  C23  C22  N21  C20    0.00   0.0  0
 8UV  CONST_13  C23  C18  C19  C20    0.00   0.0  0
 8UV  CONST_14  C15  C18  C19  C20  180.00   0.0  0
 8UV  CONST_15  C15  C18  C23  C22  180.00   0.0  0
 8UV  CONST_16  C8   C7   C6   C5     0.00   0.0  0
 8UV  CONST_17  C8   C3   C4   C5     0.00   0.0  0
 8UV  CONST_18  C23  C18  C15  N14    0.00   0.0  0
 8UV  CONST_19  S17  C16  C15  N14    0.00   0.0  0
 8UV  CONST_20  C16  S17  C13  N14    0.00   0.0  0
 8UV  CONST_21  S17  C13  N14  C15    0.00   0.0  0
 8UV  CONST_22  C23  C18  C15  C16  180.00   0.0  0
 8UV  CONST_23  C18  C15  C16  S17  180.00   0.0  0
 8UV  CONST_24  N21  C20  C19  C18    0.00   0.0  0
 8UV  CONST_25  N21  C22  C23  C18    0.00   0.0  0
 8UV  CONST_26  C5   C6   C7   C9   180.00   0.0  0
 8UV  CONST_27  C3   C8   C7   C9   180.00   0.0  0
 8UV  CONST_28  C15  N14  C13  N12  180.00   0.0  0
 8UV  CONST_29  C16  S17  C13  N12  180.00   0.0  0
 8UV  CONST_30  N24  C22  N21  C20  180.00   0.0  0
 8UV  CONST_31  C7   C8   C3   O2   180.00   0.0  0
 8UV  CONST_32  C5   C4   C3   O2   180.00   0.0  0
 8UV  CONST_33  N24  C22  C23  C18  180.00   0.0  0
 8UV  CONST_34  H5   C6   C5   C4   180.00   0.0  0
 8UV  CONST_35  H12  C8   C3   C4   180.00   0.0  0
 8UV  CONST_36  H4   C4   C5   C6   180.00   0.0  0
 8UV  CONST_37  H13  C16  S17  C13  180.00   0.0  0
 8UV  CONST_38  H14  C23  C18  C19  180.00   0.0  0
 8UV  CONST_39  H10  C20  N21  C22  180.00   0.0  0
 8UV  CONST_40  H11  C5   C4   C3   180.00   0.0  0
 8UV  CONST_41  H9   C19  C18  C15    0.00   0.0  0
 8UV  CONST_42  N14  C13  N12  C10  180.00   0.0  0
 8UV  CONST_43  S17  C13  N12  C10    0.00   0.0  0
 8UV  CONST_44  H8   N12  C13  N14    0.00   0.0  0
 8UV  CONST_47  C13  N12  C10  C9   180.00   0.0  0
 8UV  CONST_48  O11  C10  N12  C13    0.00   0.0  0
 8UV  Var_01    C8   C3   O2   C1   179.47  30.0  3
 8UV  Var_02    C10  C9   C7   C6    86.12  30.0  2
 8UV  Var_03    C7   C9   C10  N12  179.38  30.0  3
 8UV  Var_04    H1   C1   O2   C3    61.37  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
 8UV  plan-1  N12  0.020
 8UV  plan-1  C13  0.020
 8UV  plan-1  N14  0.020
 8UV  plan-1  C15  0.020
 8UV  plan-1  C16  0.020
 8UV  plan-1  S17  0.020
 8UV  plan-1  C18  0.020
 8UV  plan-1  H13  0.020
 8UV  plan-2  C4   0.020
 8UV  plan-2  C6   0.020
 8UV  plan-2  C9   0.020
 8UV  plan-2  O2   0.020
 8UV  plan-2  C3   0.020
 8UV  plan-2  C5   0.020
 8UV  plan-2  C7   0.020
 8UV  plan-2  C8   0.020
 8UV  plan-2  H4   0.020
 8UV  plan-2  H5   0.020
 8UV  plan-2  H11  0.020
 8UV  plan-2  H12  0.020
 8UV  plan-3  C19  0.020
 8UV  plan-3  C20  0.020
 8UV  plan-3  C22  0.020
 8UV  plan-3  C15  0.020
 8UV  plan-3  C18  0.020
 8UV  plan-3  N21  0.020
 8UV  plan-3  C23  0.020
 8UV  plan-3  H9   0.020
 8UV  plan-3  H10  0.020
 8UV  plan-3  H14  0.020
 8UV  plan-3  N24  0.020
 8UV  plan-4  C9   0.020
 8UV  plan-4  N12  0.020
 8UV  plan-4  C13  0.020
 8UV  plan-4  C10  0.020
 8UV  plan-4  O11  0.020
 8UV  plan-4  H8   0.020
 8UV  plan-5  C22  0.020
 8UV  plan-5  H15  0.020
 8UV  plan-5  H16  0.020
 8UV  plan-5  N24  0.020

