# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:13:56 2021
#   Inital geometry file: a 43 line input string
#   Ligand name: 5-amino-2-methyl-1,3-oxazole-4-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 WQ4  WQ4  5-amino-2-methyl-1,3-oxazole-4-carbonitrile  ligand  14  9  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WQ4
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
 WQ4  N1  N  NS    0  -0.255  -3.1867  14.6208  -1.9908
 WQ4  C4  C  CR5   0   0.563  -4.7666  15.0829   1.1616
 WQ4  C3  C  CSP   0  -0.013  -4.0003  14.6942  -1.1736
 WQ4  C2  C  CR5   0   0.022  -4.9696  14.7874  -0.1632
 WQ4  N   N  N     0  -0.407  -6.3280  14.5800  -0.3662
 WQ4  N2  N  NH2   0  -0.808  -3.6974  15.4220   1.8937
 WQ4  O   O  O     0  -0.413  -5.9616  15.0568   1.7540
 WQ4  C1  C  CR5   0   0.486  -6.8665  14.7446   0.7769
 WQ4  C   C  CH3   0  -0.735  -8.2861  14.6492   1.1707
 WQ4  H1  H  HNH2  0   0.396  -3.7494  15.2878   2.8896
 WQ4  H2  H  HNH2  0   0.393  -2.7878  15.2444   1.5046
 WQ4  H3  H  HCH3  0   0.258  -8.8787  14.3740   0.3027
 WQ4  H4  H  HCH3  0   0.254  -8.4336  13.8973   1.9466
 WQ4  H5  H  HCH3  0   0.257  -8.6537  15.6005   1.5565

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
 WQ4  N1  C3  triple    1.155  0.020  1.155
 WQ4  C3  C2  single    1.403  0.020  1.403
 WQ4  N   C2  aromatic  1.389  0.020  1.389
 WQ4  N   C1  aromatic  1.274  0.020  1.274
 WQ4  C2  C4  aromatic  1.372  0.020  1.372
 WQ4  C1  C   single    1.476  0.020  1.476
 WQ4  C1  O   aromatic  1.368  0.020  1.368
 WQ4  C4  O   aromatic  1.334  0.020  1.334
 WQ4  C4  N2  single    1.339  0.020  1.339
 WQ4  N2  H1  single    0.890  0.020  1.040
 WQ4  N2  H2  single    0.890  0.020  1.040
 WQ4  C   H3  single    0.970  0.020  1.090
 WQ4  C   H4  single    0.970  0.020  1.090
 WQ4  C   H5  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
 WQ4  O   C4  N2  118.51  3.000
 WQ4  N2  C4  C2  134.44  3.000
 WQ4  O   C4  C2  106.98  3.000
 WQ4  C2  C3  N1  180.00  3.000
 WQ4  N   C2  C3  124.08  3.000
 WQ4  N   C2  C4  108.53  3.000
 WQ4  C3  C2  C4  127.39  3.000
 WQ4  C1  N   C2  105.24  3.000
 WQ4  H2  N2  H1  113.97  3.000
 WQ4  H2  N2  C4  117.78  3.000
 WQ4  H1  N2  C4  117.77  3.000
 WQ4  C1  O   C4  106.25  3.000
 WQ4  C   C1  O   117.41  3.000
 WQ4  O   C1  N   113.00  3.000
 WQ4  C   C1  N   129.60  3.000
 WQ4  H5  C   H4  107.71  3.000
 WQ4  H5  C   H3  108.65  3.000
 WQ4  H4  C   H3  108.66  3.000
 WQ4  H5  C   C1  111.23  3.000
 WQ4  H4  C   C1  111.37  3.000
 WQ4  H3  C   C1  109.13  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
 WQ4  CONST_01  C1  N   C2  C4    0.00   0.0  0
 WQ4  CONST_02  N   C1  O   C4    0.00   0.0  0
 WQ4  CONST_03  O   C1  N   C2    0.00   0.0  0
 WQ4  CONST_04  C1  O   C4  C2    0.00   0.0  0
 WQ4  CONST_05  O   C4  C2  N     0.00   0.0  0
 WQ4  CONST_06  C   C1  O   C4  180.00   0.0  0
 WQ4  CONST_07  C1  N   C2  C3  180.00   0.0  0
 WQ4  CONST_08  O   C4  C2  C3  180.00   0.0  0
 WQ4  CONST_09  C   C1  N   C2  180.00   0.0  0
 WQ4  CONST_10  N2  C4  C2  N   180.00   0.0  0
 WQ4  CONST_11  C1  O   C4  N2  180.00   0.0  0
 WQ4  Var_01    H3  C   C1  N     1.45  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
 WQ4  plan-1  N1  0.020
 WQ4  plan-1  C4  0.020
 WQ4  plan-1  C3  0.020
 WQ4  plan-1  C2  0.020
 WQ4  plan-1  N   0.020
 WQ4  plan-1  N2  0.020
 WQ4  plan-1  O   0.020
 WQ4  plan-1  C1  0.020
 WQ4  plan-1  C   0.020
 WQ4  plan-2  C4  0.020
 WQ4  plan-2  N2  0.020
 WQ4  plan-2  H1  0.020
 WQ4  plan-2  H2  0.020

