# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:49:20 2021
#   Inital geometry file: a 60 line input string
#   Ligand name: 1-[(1,2-oxazol-3-yl)methyl]piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCN1)Cc2ccon2
#
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
 WHG  WHG  1-[(1,2-oxazol-3-yl)methyl]piperazine  ligand  25  12  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WHG
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
 WHG  N1   N  NH1   0  -0.581  16.3443  5.5050  -18.7571
 WHG  C4   C  CH2   0  -0.294  14.1213  4.9101  -17.8155
 WHG  C5   C  CR5   0   0.262  13.3921  2.0851  -16.8700
 WHG  C6   C  CR15  0  -0.485  13.1121  2.6137  -15.5801
 WHG  C7   C  CR15  0   0.095  13.5674  1.6574  -14.7432
 WHG  N    N  NT    0  -0.402  14.1061  3.7064  -18.6257
 WHG  C    C  CH2   0  -0.395  13.1410  2.7105  -18.2141
 WHG  O    O  O     0  -0.321  14.0743  0.6447  -15.4453
 WHG  C1   C  CH2   0  -0.290  15.4443  3.1828  -18.8270
 WHG  C2   C  CH2   0  -0.318  16.3184  4.2454  -19.4832
 WHG  C3   C  CH2   0  -0.315  14.9927  5.9660  -18.4844
 WHG  N2   N  N     0  -0.174  13.9613  0.9168  -16.7752
 WHG  H13  H  HNH1  0   0.339  16.8261  5.3645  -17.8759
 WHG  H10  H  HCH2  0   0.195  14.5060  4.7288  -16.7970
 WHG  H9   H  HCH2  0   0.233  13.0987  5.2835  -17.7101
 WHG  H11  H  HCR5  0   0.282  12.6421  3.5493  -15.3301
 WHG  H12  H  HCR5  0   0.306  13.5906  1.5659  -13.6685
 WHG  H1   H  HCH2  0   0.263  12.1496  3.1707  -18.2046
 WHG  H    H  HCH2  0   0.263  13.1196  1.9187  -18.9664
 WHG  H3   H  HCH2  0   0.193  15.9161  2.8622  -17.8826
 WHG  H2   H  HCH2  0   0.234  15.3889  2.3019  -19.4723
 WHG  H5   H  HCH2  0   0.236  17.3382  3.8697  -19.5854
 WHG  H4   H  HCH2  0   0.218  15.9433  4.4399  -20.4930
 WHG  H8   H  HCH2  0   0.236  15.0370  6.8585  -17.8573
 WHG  H7   H  HCH2  0   0.219  14.5301  6.2582  -19.4322

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
 WHG  N   C    single    1.447  0.020  1.447
 WHG  N   C1   single    1.451  0.020  1.451
 WHG  C1  C2   single    1.524  0.020  1.524
 WHG  C2  N1   single    1.454  0.020  1.454
 WHG  N1  C3   single    1.454  0.020  1.454
 WHG  C3  C4   single    1.524  0.020  1.524
 WHG  C4  N    single    1.451  0.020  1.451
 WHG  C   C5   single    1.504  0.020  1.504
 WHG  C5  C6   aromatic  1.422  0.020  1.422
 WHG  C6  C7   aromatic  1.350  0.020  1.350
 WHG  O   C7   aromatic  1.332  0.020  1.332
 WHG  N2  O    aromatic  1.362  0.020  1.362
 WHG  C5  N2   aromatic  1.303  0.020  1.303
 WHG  N1  H13  single    0.890  0.020  1.040
 WHG  C4  H10  single    0.970  0.020  1.090
 WHG  C4  H9   single    0.970  0.020  1.090
 WHG  C6  H11  single    0.930  0.020  1.080
 WHG  C7  H12  single    0.930  0.020  1.080
 WHG  C   H1   single    0.970  0.020  1.090
 WHG  C   H    single    0.970  0.020  1.090
 WHG  C1  H3   single    0.970  0.020  1.090
 WHG  C1  H2   single    0.970  0.020  1.090
 WHG  C2  H5   single    0.970  0.020  1.090
 WHG  C2  H4   single    0.970  0.020  1.090
 WHG  C3  H8   single    0.970  0.020  1.090
 WHG  C3  H7   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
 WHG  H13  N1  C3   108.82  3.000
 WHG  H13  N1  C2   108.81  3.000
 WHG  C3   N1  C2   110.60  3.000
 WHG  H9   C4  H10  107.04  3.000
 WHG  H9   C4  C3   109.90  3.000
 WHG  H10  C4  C3   108.64  3.000
 WHG  H9   C4  N    109.10  3.000
 WHG  H10  C4  N    112.50  3.000
 WHG  C3   C4  N    109.62  3.000
 WHG  N2   C5  C    120.73  3.000
 WHG  N2   C5  C6   110.69  3.000
 WHG  C    C5  C6   128.57  3.000
 WHG  H11  C6  C7   128.24  3.000
 WHG  H11  C6  C5   128.30  3.000
 WHG  C7   C6  C5   103.46  3.000
 WHG  H12  C7  O    116.88  3.000
 WHG  H12  C7  C6   133.24  3.000
 WHG  O    C7  C6   109.88  3.000
 WHG  C1   N   C    113.97  3.000
 WHG  C1   N   C4   111.54  3.000
 WHG  C    N   C4   114.79  3.000
 WHG  H    C   H1   107.06  3.000
 WHG  H    C   N    108.43  3.000
 WHG  H1   C   N    108.53  3.000
 WHG  H    C   C5   108.50  3.000
 WHG  H1   C   C5   108.59  3.000
 WHG  N    C   C5   115.43  3.000
 WHG  N2   O   C7   109.33  3.000
 WHG  H2   C1  H3   107.02  3.000
 WHG  H2   C1  C2   109.67  3.000
 WHG  H3   C1  C2   109.02  3.000
 WHG  H2   C1  N    109.02  3.000
 WHG  H3   C1  N    112.36  3.000
 WHG  C2   C1  N    109.69  3.000
 WHG  H4   C2  H5   107.15  3.000
 WHG  H4   C2  C1   108.94  3.000
 WHG  H5   C2  C1   109.64  3.000
 WHG  H4   C2  N1   108.23  3.000
 WHG  H5   C2  N1   109.16  3.000
 WHG  C1   C2  N1   113.52  3.000
 WHG  H7   C3  H8   107.24  3.000
 WHG  H7   C3  C4   108.87  3.000
 WHG  H8   C3  C4   109.73  3.000
 WHG  H7   C3  N1   108.37  3.000
 WHG  H8   C3  N1   109.22  3.000
 WHG  C4   C3  N1   113.22  3.000
 WHG  O    N2  C5   106.64  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
 WHG  CONST_01  O    C7  C6  C5    0.00   0.0  0
 WHG  CONST_02  C7   O   N2  C5    0.00   0.0  0
 WHG  CONST_03  O    N2  C5  C6    0.00   0.0  0
 WHG  CONST_04  N2   O   C7  C6    0.00   0.0  0
 WHG  CONST_05  N2   C5  C6  C7    0.00   0.0  0
 WHG  CONST_06  C    C5  C6  C7  180.00   0.0  0
 WHG  CONST_07  O    N2  C5  C   180.00   0.0  0
 WHG  CONST_08  H12  C7  C6  C5  180.00   0.0  0
 WHG  CONST_09  H11  C6  C7  O   180.00   0.0  0
 WHG  Var_01    N    C1  C2  N1   54.61  30.0  1
 WHG  Var_02    N    C4  C3  N1  -55.49  30.0  1
 WHG  Var_03    C2   N1  C3  C4   51.97  30.0  1
 WHG  Var_04    C2   C1  N   C4  -57.73  30.0  1
 WHG  Var_05    C3   C4  N   C1   58.21  30.0  1
 WHG  Var_06    C3   N1  C2  C1  -51.60  30.0  1
 WHG  Var_07    C5   C   N   C4  -65.82  30.0  3
 WHG  Var_08    N    C   C5  C6   79.05  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
 WHG  plan-1  C5   0.020
 WHG  plan-1  C6   0.020
 WHG  plan-1  C7   0.020
 WHG  plan-1  C    0.020
 WHG  plan-1  O    0.020
 WHG  plan-1  N2   0.020
 WHG  plan-1  H11  0.020
 WHG  plan-1  H12  0.020

