# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 16:26:48 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1oc(N)c(n1)C#N
#
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
 5Q7  5Q7  5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile  ligand  23  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5Q7
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
 5Q7  N1   N  NS    0  -0.265   3.7566   1.4056  -1.0028
 5Q7  C4   C  CR5   0   0.486  -0.3961   0.1550   0.5511
 5Q7  C5   C  CR5   0   0.009   1.6219   0.3415  -0.0780
 5Q7  C6   C  CSP   0  -0.016   2.7883   0.9319  -0.5854
 5Q7  C7   C  CR5   0   0.554   1.4557  -0.9557   0.3467
 5Q7  N    N  N     0  -0.409   0.4165   1.0150   0.0746
 5Q7  N2   N  NH2   0  -0.833   2.2725  -2.0038   0.4831
 5Q7  O    O  O     0  -0.422   0.1843  -1.0726   0.7398
 5Q7  C3   C  CH2   0  -0.527  -1.8377   0.3059   0.8683
 5Q7  C1   C  CH1   0  -0.241  -2.7104   0.4641  -0.3867
 5Q7  C2   C  CH3   0  -0.657  -2.6070  -0.7500  -1.3023
 5Q7  C    C  CH3   0  -0.656  -4.1550   0.7270   0.0200
 5Q7  H1   H  HNH2  0   0.421   1.8677  -2.9238   0.5551
 5Q7  H2   H  HNH2  0   0.418   3.1637  -1.9686   0.0155
 5Q7  H3   H  HCH2  0   0.262  -2.1755  -0.5536   1.4515
 5Q7  H4   H  HCH2  0   0.276  -1.9565   1.1863   1.5042
 5Q7  H5   H  HCH1  0   0.233  -2.3420   1.3399  -0.9297
 5Q7  H6   H  HCH3  0   0.230  -1.5870  -0.9168  -1.6532
 5Q7  H7   H  HCH3  0   0.220  -2.9375  -1.6571  -0.7911
 5Q7  H8   H  HCH3  0   0.235  -3.2346  -0.6213  -2.1853
 5Q7  H9   H  HCH3  0   0.229  -4.2358   1.6064   0.6613
 5Q7  H10  H  HCH3  0   0.233  -4.7808   0.8964  -0.8571
 5Q7  H11  H  HCH3  0   0.218  -4.5714  -0.1228   0.5655

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
 5Q7  N2  C7   single    1.336  0.020  1.336
 5Q7  C7  O    aromatic  1.336  0.020  1.336
 5Q7  C7  C5   aromatic  1.375  0.020  1.375
 5Q7  O   C4   aromatic  1.371  0.020  1.371
 5Q7  C5  C6   single    1.402  0.020  1.402
 5Q7  C5  N    aromatic  1.389  0.020  1.389
 5Q7  C1  C    single    1.524  0.020  1.524
 5Q7  C1  C3   single    1.537  0.020  1.537
 5Q7  C1  C2   single    1.524  0.020  1.524
 5Q7  C4  C3   single    1.484  0.020  1.484
 5Q7  C4  N    aromatic  1.276  0.020  1.276
 5Q7  C6  N1   triple    1.156  0.020  1.156
 5Q7  N2  H1   single    0.890  0.020  1.040
 5Q7  N2  H2   single    0.890  0.020  1.040
 5Q7  C3  H3   single    0.970  0.020  1.090
 5Q7  C3  H4   single    0.970  0.020  1.090
 5Q7  C1  H5   single    0.970  0.020  1.090
 5Q7  C2  H6   single    0.970  0.020  1.090
 5Q7  C2  H7   single    0.970  0.020  1.090
 5Q7  C2  H8   single    0.970  0.020  1.090
 5Q7  C   H9   single    0.970  0.020  1.090
 5Q7  C   H10  single    0.970  0.020  1.090
 5Q7  C   H11  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
 5Q7  C3   C4  O    118.23  3.000
 5Q7  C3   C4  N    129.06  3.000
 5Q7  O    C4  N    112.68  3.000
 5Q7  N    C5  C7   108.58  3.000
 5Q7  N    C5  C6   123.87  3.000
 5Q7  C7   C5  C6   127.55  3.000
 5Q7  C5   C6  N1   180.00  3.000
 5Q7  O    C7  N2   118.90  3.000
 5Q7  O    C7  C5   106.76  3.000
 5Q7  N2   C7  C5   134.26  3.000
 5Q7  C5   N   C4   105.48  3.000
 5Q7  H2   N2  H1   114.87  3.000
 5Q7  H2   N2  C7   117.79  3.000
 5Q7  H1   N2  C7   118.55  3.000
 5Q7  C7   O   C4   106.50  3.000
 5Q7  H4   C3  H3   106.84  3.000
 5Q7  H4   C3  C1   109.31  3.000
 5Q7  H3   C3  C1   109.97  3.000
 5Q7  H4   C3  C4   108.18  3.000
 5Q7  H3   C3  C4   109.54  3.000
 5Q7  C1   C3  C4   112.81  3.000
 5Q7  H5   C1  C    108.28  3.000
 5Q7  H5   C1  C2   108.46  3.000
 5Q7  C    C1  C2   111.23  3.000
 5Q7  H5   C1  C3   107.24  3.000
 5Q7  C2   C1  C3   111.72  3.000
 5Q7  C    C1  C3   109.77  3.000
 5Q7  H8   C2  H7   107.62  3.000
 5Q7  H8   C2  H6   107.18  3.000
 5Q7  H7   C2  H6   107.84  3.000
 5Q7  H8   C2  C1   110.68  3.000
 5Q7  H7   C2  C1   111.09  3.000
 5Q7  H6   C2  C1   112.23  3.000
 5Q7  H11  C   H10  107.68  3.000
 5Q7  H11  C   H9   107.77  3.000
 5Q7  H10  C   H9   107.75  3.000
 5Q7  H11  C   C1   111.13  3.000
 5Q7  H10  C   C1   110.87  3.000
 5Q7  H9   C   C1   111.47  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
 5Q7  CONST_01  C5  C7  O   C4     0.00   0.0  0
 5Q7  CONST_02  C7  C5  N   C4     0.00   0.0  0
 5Q7  CONST_03  O   C4  N   C5     0.00   0.0  0
 5Q7  CONST_04  N   C4  O   C7     0.00   0.0  0
 5Q7  CONST_05  O   C7  C5  N      0.00   0.0  0
 5Q7  CONST_06  N2  C7  O   C4   180.00   0.0  0
 5Q7  CONST_07  C6  C5  N   C4   180.00   0.0  0
 5Q7  CONST_08  C3  C4  N   C5   180.00   0.0  0
 5Q7  CONST_09  O   C7  C5  C6   180.00   0.0  0
 5Q7  CONST_10  C3  C4  O   C7   180.00   0.0  0
 5Q7  CONST_11  N2  C7  C5  N    180.00   0.0  0
 5Q7  Var_01    C1  C3  C4  N     68.95  30.0  2
 5Q7  Var_02    C   C1  C3  C4  -175.41  30.0  1
 5Q7  Var_03    H9  C   C1  C3    56.87  30.0  3
 5Q7  Var_04    H6  C2  C1  C3   -60.48  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
 5Q7  plan-1  N1  0.020
 5Q7  plan-1  C4  0.020
 5Q7  plan-1  C5  0.020
 5Q7  plan-1  C6  0.020
 5Q7  plan-1  C7  0.020
 5Q7  plan-1  N   0.020
 5Q7  plan-1  N2  0.020
 5Q7  plan-1  O   0.020
 5Q7  plan-1  C3  0.020
 5Q7  plan-2  C7  0.020
 5Q7  plan-2  N2  0.020
 5Q7  plan-2  H1  0.020
 5Q7  plan-2  H2  0.020

