# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 05:45:53 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: N-tert-butyl-1-(1-oxidanidylpyridin-1-ium-4-yl)methanimine oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[N+](/[O-])=C/c1cc[n+]([O-])cc1
#
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
 4PO  4PO  'N-tert-butyl-1-(1-oxidanidylpyridin-1-ium-4-yl)methanimine oxide'  ligand  28  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_4PO
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
 4PO  C1   C  CH3    0  -0.648  -3.2907  -0.8555   1.3415
 4PO  N1   N  N      1   0.046  -1.6202   0.3997  -0.0029
 4PO  O1   O  O     -1  -0.506  -1.4138   1.6286  -0.1602
 4PO  C2   C  CH3    0  -0.635  -3.3289  -0.9334  -1.1794
 4PO  N2   N  NR6    1  -0.024   3.5407  -0.0253  -0.0698
 4PO  O2   O  O     -1  -0.579   4.8050   0.0772  -0.1157
 4PO  C3   C  CH3    0  -0.642  -3.9808   1.1481   0.0338
 4PO  C4   C  CT     0  -0.006  -3.0678  -0.0678   0.0519
 4PO  C5   C  C1     0  -0.070  -0.6783  -0.4932   0.0912
 4PO  C6   C  CR6    0   0.171   0.7403  -0.2497   0.0299
 4PO  C7   C  CR16   0  -0.404   1.3760   0.9811  -0.1757
 4PO  C8   C  CR16   0   0.001   2.7476   1.0608  -0.2214
 4PO  C9   C  CR16   0  -0.001   2.9499  -1.2294   0.1331
 4PO  C10  C  CR16   0  -0.412   1.5870  -1.3556   0.1834
 4PO  H1   H  HCH3   0   0.249  -3.0371  -0.2577   2.2175
 4PO  H1A  H  HCH3   0   0.250  -4.3439  -1.1264   1.4142
 4PO  H1B  H  HCH3   0   0.242  -2.7147  -1.7796   1.3771
 4PO  H2   H  HCH3   0   0.247  -4.3753  -1.2383  -1.1904
 4PO  H2A  H  HCH3   0   0.248  -3.1308  -0.3797  -2.0978
 4PO  H2B  H  HCH3   0   0.241  -2.7203  -1.8377  -1.1857
 4PO  H3   H  HCH3   0   0.242  -3.8258   1.7968   0.8946
 4PO  H3A  H  HCH3   0   0.243  -3.8726   1.7402  -0.8727
 4PO  H3B  H  HCH3   0   0.235  -5.0082   0.7862   0.0728
 4PO  H5   H  H      0   0.297  -1.0000  -1.5148   0.2244
 4PO  H7   H  HCR6   0   0.296   0.8177   1.8922  -0.3077
 4PO  H8   H  HCR6   0   0.313   3.2677   1.9931  -0.3821
 4PO  H9   H  HCR6   0   0.314   3.6230  -2.0652   0.2496
 4PO  H10  H  HCR6   0   0.289   1.1806  -2.3446   0.3495

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
 4PO  C1   C4   single    1.527  0.020  1.527
 4PO  N1   O1   single    1.256  0.020  1.256
 4PO  N1   C4   single    1.522  0.020  1.522
 4PO  N1   C5   double    1.301  0.020  1.301
 4PO  C2   C4   single    1.528  0.020  1.528
 4PO  N2   O2   single    1.269  0.020  1.269
 4PO  N2   C8   aromatic  1.353  0.020  1.353
 4PO  N2   C9   aromatic  1.357  0.020  1.357
 4PO  C3   C4   single    1.521  0.020  1.521
 4PO  C5   C6   single    1.441  0.020  1.441
 4PO  C6   C7   aromatic  1.400  0.020  1.400
 4PO  C6   C10  aromatic  1.401  0.020  1.401
 4PO  C7   C8   aromatic  1.375  0.020  1.375
 4PO  C9   C10  aromatic  1.370  0.020  1.370
 4PO  C1   H1   single    0.970  0.020  1.090
 4PO  C1   H1A  single    0.970  0.020  1.090
 4PO  C1   H1B  single    0.970  0.020  1.090
 4PO  C2   H2   single    0.970  0.020  1.090
 4PO  C2   H2A  single    0.970  0.020  1.090
 4PO  C2   H2B  single    0.970  0.020  1.090
 4PO  C3   H3   single    0.970  0.020  1.090
 4PO  C3   H3A  single    0.970  0.020  1.090
 4PO  C3   H3B  single    0.970  0.020  1.090
 4PO  C5   H5   single    0.930  0.020  1.080
 4PO  C7   H7   single    0.930  0.020  1.080
 4PO  C8   H8   single    0.930  0.020  1.080
 4PO  C9   H9   single    0.930  0.020  1.080
 4PO  C10  H10  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
 4PO  H1B  C1   H1A  107.33  3.000
 4PO  H1B  C1   H1   108.41  3.000
 4PO  H1A  C1   H1   107.90  3.000
 4PO  H1B  C1   C4   112.82  3.000
 4PO  H1A  C1   C4   109.00  3.000
 4PO  H1   C1   C4   111.20  3.000
 4PO  C5   N1   C4   118.36  3.000
 4PO  C5   N1   O1   124.15  3.000
 4PO  C4   N1   O1   117.47  3.000
 4PO  H2B  C2   H2A  108.36  3.000
 4PO  H2B  C2   H2   107.69  3.000
 4PO  H2A  C2   H2   107.93  3.000
 4PO  H2B  C2   C4   112.29  3.000
 4PO  H2A  C2   C4   111.10  3.000
 4PO  H2   C2   C4   109.32  3.000
 4PO  C9   N2   C8   118.29  3.000
 4PO  C9   N2   O2   120.72  3.000
 4PO  C8   N2   O2   120.99  3.000
 4PO  H3B  C3   H3A  107.71  3.000
 4PO  H3B  C3   H3   107.68  3.000
 4PO  H3A  C3   H3   108.67  3.000
 4PO  H3B  C3   C4   107.46  3.000
 4PO  H3A  C3   C4   112.67  3.000
 4PO  H3   C3   C4   112.42  3.000
 4PO  C3   C4   C2   109.92  3.000
 4PO  C3   C4   N1   108.97  3.000
 4PO  C2   C4   N1   107.91  3.000
 4PO  C3   C4   C1   109.56  3.000
 4PO  C2   C4   C1   111.30  3.000
 4PO  N1   C4   C1   109.12  3.000
 4PO  H5   C5   C6   117.31  3.000
 4PO  H5   C5   N1   116.27  3.000
 4PO  C6   C5   N1   126.42  3.000
 4PO  C10  C6   C7   115.81  3.000
 4PO  C10  C6   C5   117.19  3.000
 4PO  C7   C6   C5   127.00  3.000
 4PO  H7   C7   C8   117.66  3.000
 4PO  H7   C7   C6   121.75  3.000
 4PO  C8   C7   C6   120.58  3.000
 4PO  H8   C8   C7   122.38  3.000
 4PO  H8   C8   N2   115.30  3.000
 4PO  C7   C8   N2   122.31  3.000
 4PO  H9   C9   C10  123.03  3.000
 4PO  H9   C9   N2   115.59  3.000
 4PO  C10  C9   N2   121.38  3.000
 4PO  H10  C10  C9   117.62  3.000
 4PO  H10  C10  C6   120.75  3.000
 4PO  C9   C10  C6   121.63  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
 4PO  CONST_01  C6   C7   C8   N2     0.00   0.0  0
 4PO  CONST_02  C6   C10  C9   N2     0.00   0.0  0
 4PO  CONST_03  C9   C10  C6   C7     0.00   0.0  0
 4PO  CONST_04  C9   N2   C8   C7     0.00   0.0  0
 4PO  CONST_05  C10  C9   N2   C8     0.00   0.0  0
 4PO  CONST_06  C10  C6   C7   C8     0.00   0.0  0
 4PO  CONST_07  C7   C8   N2   O2   180.00   0.0  0
 4PO  CONST_08  C10  C9   N2   O2   180.00   0.0  0
 4PO  CONST_09  C8   C7   C6   C5   180.00   0.0  0
 4PO  CONST_10  C9   C10  C6   C5   180.00   0.0  0
 4PO  CONST_11  H7   C7   C8   N2   180.00   0.0  0
 4PO  CONST_12  H10  C10  C9   N2   180.00   0.0  0
 4PO  CONST_13  H8   C8   C7   C6   180.00   0.0  0
 4PO  CONST_14  H9   C9   C10  C6   180.00   0.0  0
 4PO  Var_01    C7   C6   C5   N1    -1.76  30.0  2
 4PO  Var_02    C6   C5   N1   O1    -0.23   0.0  2
 4PO  Var_03    O1   N1   C4   C1  -125.20  30.0  3
 4PO  Var_04    H2   C2   C4   C1    63.23  30.0  3
 4PO  Var_05    H3   C3   C4   C1    57.58  30.0  3
 4PO  Var_06    H1   C1   C4   N1    57.06  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
 4PO  plan-1  N2   0.020
 4PO  plan-1  O2   0.020
 4PO  plan-1  C5   0.020
 4PO  plan-1  C6   0.020
 4PO  plan-1  C7   0.020
 4PO  plan-1  C8   0.020
 4PO  plan-1  C9   0.020
 4PO  plan-1  C10  0.020
 4PO  plan-1  H7   0.020
 4PO  plan-1  H8   0.020
 4PO  plan-1  H9   0.020
 4PO  plan-1  H10  0.020
 4PO  plan-2  N1   0.020
 4PO  plan-2  O1   0.020
 4PO  plan-2  C4   0.020
 4PO  plan-2  C5   0.020
 4PO  plan-2  C6   0.020
 4PO  plan-2  H5   0.020

