# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 23:26:47 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1conc1CCc2cccnc2
#
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
 5HS  5HS  3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine  ligand  26  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5HS
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
 5HS  C4   C  CR16  0  -0.074  -4.4107   0.1817   0.3095
 5HS  C5   C  CR16  0  -0.103  -2.4157   1.1645  -0.1637
 5HS  C    C  CH2   0  -0.524  -0.2985  -0.1160  -0.6298
 5HS  C1   C  CR6   0   0.036  -1.7650  -0.0555  -0.3214
 5HS  N    N  N     0  -0.401  -3.7009   1.2911   0.1420
 5HS  C3   C  CR16  0  -0.318  -3.8699  -1.0888   0.1765
 5HS  C2   C  CR16  0  -0.191  -2.5268  -1.2053  -0.1434
 5HS  H1   H  HCR6  0   0.262  -5.4591   0.3076   0.5565
 5HS  H2   H  HCR6  0   0.253  -1.8608   2.0887  -0.3008
 5HS  H3   H  HCH2  0   0.267  -0.0959  -0.9401  -1.3171
 5HS  H4   H  HCH2  0   0.261   0.0078   0.8001  -1.1387
 5HS  H6   H  HCR6  0   0.271  -4.4897  -1.9636   0.3180
 5HS  H7   H  HCR6  0   0.267  -2.0744  -2.1832  -0.2606
 5HS  C6   C  CH2   0  -0.516   0.5372  -0.3066   0.6452
 5HS  C11  C  CR5   0   0.264   1.9974  -0.3187   0.3504
 5HS  C7   C  CR5   0  -0.150   2.8251   0.7994   0.0312
 5HS  C8   C  CR15  0   0.061   4.0325   0.2254  -0.1654
 5HS  O1   O  O     0  -0.329   3.9555  -1.0954   0.0115
 5HS  N1   N  N     0  -0.178   2.6763  -1.4290   0.3357
 5HS  C9   C  CH3   0  -0.750   2.4383   2.2350  -0.0406
 5HS  H5   H  HCH2  0   0.265   0.3198   0.4999   1.3504
 5HS  H8   H  HCH2  0   0.270   0.2542  -1.2422   1.1301
 5HS  H9   H  HCR5  0   0.301   5.0013   0.6273  -0.4214
 5HS  H10  H  HCH3  0   0.250   1.9889   2.5708   0.8948
 5HS  H11  H  HCH3  0   0.258   3.3045   2.8643  -0.2367
 5HS  H12  H  HCH3  0   0.249   1.7114   2.4181  -0.8337

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
 5HS  C    C1   single    1.500  0.020  1.500
 5HS  C1   C5   aromatic  1.392  0.020  1.392
 5HS  C1   C2   aromatic  1.391  0.020  1.391
 5HS  C5   N    aromatic  1.327  0.020  1.327
 5HS  C2   C3   aromatic  1.386  0.020  1.386
 5HS  N    C4   aromatic  1.328  0.020  1.328
 5HS  C3   C4   aromatic  1.387  0.020  1.387
 5HS  C4   H1   single    0.930  0.020  1.080
 5HS  C5   H2   single    0.930  0.020  1.080
 5HS  C    H3   single    0.970  0.020  1.090
 5HS  C    H4   single    0.970  0.020  1.090
 5HS  C3   H6   single    0.930  0.020  1.080
 5HS  C2   H7   single    0.930  0.020  1.080
 5HS  C    C6   single    1.536  0.020  1.536
 5HS  C6   C11  single    1.490  0.020  1.490
 5HS  C11  C7   aromatic  1.427  0.020  1.427
 5HS  C7   C8   aromatic  1.351  0.020  1.351
 5HS  C8   O1   aromatic  1.335  0.020  1.335
 5HS  O1   N1   aromatic  1.361  0.020  1.361
 5HS  N1   C11  aromatic  1.302  0.020  1.302
 5HS  C7   C9   single    1.489  0.020  1.489
 5HS  C6   H5   single    0.970  0.020  1.090
 5HS  C6   H8   single    0.970  0.020  1.090
 5HS  C8   H9   single    0.930  0.020  1.080
 5HS  C9   H10  single    0.970  0.020  1.090
 5HS  C9   H11  single    0.970  0.020  1.090
 5HS  C9   H12  single    0.970  0.020  1.090

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
 5HS  H1   C4   C3   120.34  3.000
 5HS  H1   C4   N    116.65  3.000
 5HS  C3   C4   N    123.01  3.000
 5HS  H2   C5   N    116.26  3.000
 5HS  H2   C5   C1   119.51  3.000
 5HS  N    C5   C1   124.23  3.000
 5HS  C6   C    H4   109.77  3.000
 5HS  C6   C    H3   109.13  3.000
 5HS  H4   C    H3   106.73  3.000
 5HS  C6   C    C1   111.48  3.000
 5HS  H4   C    C1   109.65  3.000
 5HS  H3   C    C1   109.95  3.000
 5HS  C2   C1   C    121.91  3.000
 5HS  C2   C1   C5   117.01  3.000
 5HS  C    C1   C5   121.05  3.000
 5HS  C5   N    C4   117.85  3.000
 5HS  H6   C3   C2   121.18  3.000
 5HS  H6   C3   C4   120.32  3.000
 5HS  C2   C3   C4   118.49  3.000
 5HS  H7   C2   C3   120.36  3.000
 5HS  H7   C2   C1   120.23  3.000
 5HS  C3   C2   C1   119.41  3.000
 5HS  H8   C6   H5   107.12  3.000
 5HS  H8   C6   C11  109.59  3.000
 5HS  H5   C6   C11  109.18  3.000
 5HS  H8   C6   C    109.52  3.000
 5HS  H5   C6   C    109.61  3.000
 5HS  C11  C6   C    111.71  3.000
 5HS  N1   C11  C7   111.30  3.000
 5HS  N1   C11  C6   121.36  3.000
 5HS  C7   C11  C6   127.32  3.000
 5HS  C9   C7   C8   129.41  3.000
 5HS  C9   C7   C11  128.00  3.000
 5HS  C8   C7   C11  102.59  3.000
 5HS  H9   C8   O1   116.84  3.000
 5HS  H9   C8   C7   132.70  3.000
 5HS  O1   C8   C7   110.46  3.000
 5HS  N1   O1   C8   109.16  3.000
 5HS  O1   N1   C11  106.49  3.000
 5HS  H12  C9   H11  107.59  3.000
 5HS  H12  C9   H10  107.29  3.000
 5HS  H11  C9   H10  107.72  3.000
 5HS  H12  C9   C7   111.71  3.000
 5HS  H11  C9   C7   111.07  3.000
 5HS  H10  C9   C7   111.26  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
 5HS  CONST_01  C1   C5   N    C4      0.00   0.0  0
 5HS  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 5HS  CONST_03  C3   C2   C1   C5      0.00   0.0  0
 5HS  CONST_04  C3   C4   N    C5      0.00   0.0  0
 5HS  CONST_05  C2   C1   C5   N       0.00   0.0  0
 5HS  CONST_06  C2   C3   C4   N       0.00   0.0  0
 5HS  CONST_07  O1   C8   C7   C11     0.00   0.0  0
 5HS  CONST_08  C8   O1   N1   C11     0.00   0.0  0
 5HS  CONST_09  O1   N1   C11  C7      0.00   0.0  0
 5HS  CONST_10  N1   O1   C8   C7      0.00   0.0  0
 5HS  CONST_11  N1   C11  C7   C8      0.00   0.0  0
 5HS  CONST_12  N    C5   C1   C     180.00   0.0  0
 5HS  CONST_13  C3   C2   C1   C     180.00   0.0  0
 5HS  CONST_14  C8   C7   C11  C6    180.00   0.0  0
 5HS  CONST_15  O1   N1   C11  C6    180.00   0.0  0
 5HS  CONST_16  C9   C7   C8   O1    180.00   0.0  0
 5HS  CONST_17  C9   C7   C11  N1    180.00   0.0  0
 5HS  CONST_18  H2   C5   N    C4    180.00   0.0  0
 5HS  CONST_19  H7   C2   C3   C4    180.00   0.0  0
 5HS  CONST_20  H1   C4   N    C5    180.00   0.0  0
 5HS  CONST_21  H6   C3   C2   C1    180.00   0.0  0
 5HS  CONST_22  H9   C8   C7   C11   180.00   0.0  0
 5HS  Var_01    C6   C    C1   C5     95.77  30.0  2
 5HS  Var_02    C7   C11  C6   C      74.96  30.0  2
 5HS  Var_03    C11  C6   C    C1   -177.97  30.0  3
 5HS  Var_04    H10  C9   C7   C11    55.80  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
 5HS  plan-1  C6   0.020
 5HS  plan-1  C11  0.020
 5HS  plan-1  C7   0.020
 5HS  plan-1  C8   0.020
 5HS  plan-1  O1   0.020
 5HS  plan-1  N1   0.020
 5HS  plan-1  C9   0.020
 5HS  plan-1  H9   0.020
 5HS  plan-2  C4   0.020
 5HS  plan-2  C5   0.020
 5HS  plan-2  C    0.020
 5HS  plan-2  C1   0.020
 5HS  plan-2  N    0.020
 5HS  plan-2  C3   0.020
 5HS  plan-2  C2   0.020
 5HS  plan-2  H1   0.020
 5HS  plan-2  H2   0.020
 5HS  plan-2  H6   0.020
 5HS  plan-2  H7   0.020

