# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 16:54:10 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1oc(Cc2ccccc2)nc1C#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
 5Q8  5Q8  5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile  ligand  24  15  .  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_5Q8
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
 5Q8  N1   N  NS    0  -0.265   4.6668   1.6893   0.2100
 5Q8  C4   C  CR16  0  -0.266  -3.9846   0.1982  -1.1993
 5Q8  C5   C  CR16  0  -0.240  -3.7133  -1.0660  -0.6956
 5Q8  C6   C  CR16  0  -0.315  -2.6852  -1.2451   0.2224
 5Q8  C7   C  CR5   0   0.504   0.5312  -0.1733   0.9984
 5Q8  C8   C  CR5   0   0.006   2.4626   0.3980   0.3385
 5Q8  C10  C  CR5   0   0.567   2.0725  -0.6678  -0.4398
 5Q8  C9   C  CSP   0  -0.011   3.6687   1.1096   0.2744
 5Q8  N    N  N     0  -0.409   1.4443   0.6819   1.2410
 5Q8  N2   N  NH2   0  -0.833   2.6154  -1.3119  -1.4727
 5Q8  O    O  O     0  -0.420   0.8557  -1.0267  -0.0222
 5Q8  C1   C  CR6   0   0.117  -1.9231  -0.1636   0.6483
 5Q8  C3   C  CR16  0  -0.240  -3.2244   1.2838  -0.7800
 5Q8  C2   C  CR16  0  -0.279  -2.2003   1.1026   0.1378
 5Q8  H1   H  HCR6  0   0.258  -4.7859   0.3380  -1.9132
 5Q8  H2   H  HCR6  0   0.258  -4.3023  -1.9161  -1.0152
 5Q8  H3   H  HCR6  0   0.255  -2.4781  -2.2347   0.6118
 5Q8  H4   H  HNH2  0   0.423   2.2537  -2.2158  -1.7323
 5Q8  H5   H  HNH2  0   0.421   3.5911  -1.1633  -1.6698
 5Q8  H6   H  HCH2  0   0.294  -0.8531  -1.3424   2.0916
 5Q8  H7   H  HCH2  0   0.299  -0.8632   0.3777   2.4446
 5Q8  H8   H  HCR6  0   0.258  -3.4305   2.2734  -1.1672
 5Q8  H9   H  HCR6  0   0.254  -1.6113   1.9532   0.4614
 5Q8  C    C  CH2   0  -0.636  -0.7955  -0.3504   1.6358

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
 5Q8  N2   C10  single    1.333  0.020  1.333
 5Q8  C10  O    aromatic  1.336  0.020  1.336
 5Q8  C10  C8   aromatic  1.376  0.020  1.376
 5Q8  O    C7   aromatic  1.369  0.020  1.369
 5Q8  C4   C5   aromatic  1.388  0.020  1.388
 5Q8  C4   C3   aromatic  1.390  0.020  1.390
 5Q8  C5   C6   aromatic  1.390  0.020  1.390
 5Q8  C3   C2   aromatic  1.387  0.020  1.387
 5Q8  C8   C9   single    1.402  0.020  1.402
 5Q8  C8   N    aromatic  1.390  0.020  1.390
 5Q8  C6   C1   aromatic  1.390  0.020  1.390
 5Q8  C7   C    single    1.482  0.020  1.482
 5Q8  C7   N    aromatic  1.274  0.020  1.274
 5Q8  C2   C1   aromatic  1.393  0.020  1.393
 5Q8  C1   C    single    1.510  0.020  1.510
 5Q8  C9   N1   triple    1.156  0.020  1.156
 5Q8  C4   H1   single    0.930  0.020  1.080
 5Q8  C5   H2   single    0.930  0.020  1.080
 5Q8  C6   H3   single    0.930  0.020  1.080
 5Q8  N2   H4   single    0.890  0.020  1.040
 5Q8  N2   H5   single    0.890  0.020  1.040
 5Q8  C    H6   single    0.970  0.020  1.090
 5Q8  C    H7   single    0.970  0.020  1.090
 5Q8  C3   H8   single    0.930  0.020  1.080
 5Q8  C2   H9   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
 5Q8  H1   C4   C3   120.20  3.000
 5Q8  H1   C4   C5   120.13  3.000
 5Q8  C3   C4   C5   119.68  3.000
 5Q8  H2   C5   C6   119.76  3.000
 5Q8  H2   C5   C4   120.13  3.000
 5Q8  C6   C5   C4   120.12  3.000
 5Q8  H3   C6   C1   119.72  3.000
 5Q8  H3   C6   C5   119.76  3.000
 5Q8  C1   C6   C5   120.51  3.000
 5Q8  C    C7   O    117.26  3.000
 5Q8  C    C7   N    129.76  3.000
 5Q8  O    C7   N    112.98  3.000
 5Q8  N    C8   C9   123.80  3.000
 5Q8  N    C8   C10  108.52  3.000
 5Q8  C9   C8   C10  127.67  3.000
 5Q8  O    C10  N2   118.92  3.000
 5Q8  O    C10  C8   106.83  3.000
 5Q8  N2   C10  C8   134.20  3.000
 5Q8  C8   C9   N1   180.00  3.000
 5Q8  C8   N    C7   105.32  3.000
 5Q8  H5   N2   H4   115.47  3.000
 5Q8  H5   N2   C10  118.37  3.000
 5Q8  H4   N2   C10  119.14  3.000
 5Q8  C10  O    C7   106.35  3.000
 5Q8  C2   C1   C    120.04  3.000
 5Q8  C    C1   C6   120.89  3.000
 5Q8  C2   C1   C6   119.07  3.000
 5Q8  H8   C3   C2   119.78  3.000
 5Q8  H8   C3   C4   120.13  3.000
 5Q8  C2   C3   C4   120.09  3.000
 5Q8  H9   C2   C3   119.75  3.000
 5Q8  H9   C2   C1   119.71  3.000
 5Q8  C3   C2   C1   120.54  3.000
 5Q8  H7   C    H6   107.06  3.000
 5Q8  H7   C    C1   110.85  3.000
 5Q8  H6   C    C1   110.21  3.000
 5Q8  H7   C    C7   107.14  3.000
 5Q8  H6   C    C7   109.57  3.000
 5Q8  C1   C    C7   111.85  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
 5Q8  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 5Q8  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 5Q8  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 5Q8  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 5Q8  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 5Q8  CONST_06  C3   C2   C1   C6     0.00   0.0  0
 5Q8  CONST_07  C8   C10  O    C7     0.00   0.0  0
 5Q8  CONST_08  C10  C8   N    C7     0.00   0.0  0
 5Q8  CONST_09  O    C7   N    C8     0.00   0.0  0
 5Q8  CONST_10  N    C7   O    C10    0.00   0.0  0
 5Q8  CONST_11  O    C10  C8   N      0.00   0.0  0
 5Q8  CONST_12  C    C1   C6   C5   180.00   0.0  0
 5Q8  CONST_13  N2   C10  O    C7   180.00   0.0  0
 5Q8  CONST_14  C9   C8   N    C7   180.00   0.0  0
 5Q8  CONST_15  C    C7   N    C8   180.00   0.0  0
 5Q8  CONST_16  C    C7   O    C10  180.00   0.0  0
 5Q8  CONST_17  O    C10  C8   C9   180.00   0.0  0
 5Q8  CONST_18  N2   C10  C8   N    180.00   0.0  0
 5Q8  CONST_19  C3   C2   C1   C    180.00   0.0  0
 5Q8  CONST_20  H3   C6   C5   C4   180.00   0.0  0
 5Q8  CONST_21  H9   C2   C3   C4   180.00   0.0  0
 5Q8  CONST_22  H8   C3   C4   C5   180.00   0.0  0
 5Q8  CONST_23  H1   C4   C5   C6   180.00   0.0  0
 5Q8  CONST_24  H2   C5   C6   C1   180.00   0.0  0
 5Q8  CONST_26  H5   N2   C10  C8     0.00   0.0  0
 5Q8  Var_01    C7   C    C1   C6   109.12  30.0  2
 5Q8  Var_02    C1   C    C7   N    118.31  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
 5Q8  plan-1  N1   0.020
 5Q8  plan-1  C7   0.020
 5Q8  plan-1  C8   0.020
 5Q8  plan-1  C10  0.020
 5Q8  plan-1  C9   0.020
 5Q8  plan-1  N    0.020
 5Q8  plan-1  N2   0.020
 5Q8  plan-1  O    0.020
 5Q8  plan-1  C    0.020
 5Q8  plan-2  C4   0.020
 5Q8  plan-2  C5   0.020
 5Q8  plan-2  C6   0.020
 5Q8  plan-2  C1   0.020
 5Q8  plan-2  C3   0.020
 5Q8  plan-2  C2   0.020
 5Q8  plan-2  H1   0.020
 5Q8  plan-2  H2   0.020
 5Q8  plan-2  H3   0.020
 5Q8  plan-2  H8   0.020
 5Q8  plan-2  H9   0.020
 5Q8  plan-2  C    0.020
 5Q8  plan-3  C10  0.020
 5Q8  plan-3  N2   0.020
 5Q8  plan-3  H4   0.020
 5Q8  plan-3  H5   0.020

