# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 22:37:45 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCCC(=O)c1cccnc1)N=O
#
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
 0QA  0QA  4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one  ligand  28  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0QA
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
 0QA  O2   O  O     0  -0.446  -5.6462  -0.0531  -0.7883
 0QA  N3   N  N     0   0.146  -4.5159  -0.5062  -0.8681
 0QA  N2   N  NT    0  -0.227  -3.8183  -0.4750   0.2201
 0QA  C10  C  CH3   0  -0.539  -4.3502   0.0805   1.4481
 0QA  C9   C  CH2   0  -0.286  -2.4564  -0.9644   0.1367
 0QA  C8   C  CH2   0  -0.433  -1.4310   0.1606   0.1426
 0QA  C7   C  CH2   0  -0.598  -0.0223  -0.4059   0.0731
 0QA  C6   C  C     0   0.390   1.0536   0.6497   0.0774
 0QA  O1   O  O     0  -0.391   0.7869   1.8301   0.1365
 0QA  C5   C  CR6   0  -0.103   2.4771   0.2128   0.0072
 0QA  C1   C  CR16  0  -0.146   3.4936   1.1668   0.0133
 0QA  C2   C  CR16  0  -0.314   4.8083   0.7475  -0.0508
 0QA  C3   C  CR16  0  -0.051   5.0650  -0.6155  -0.1196
 0QA  N1   N  N     0  -0.399   4.1104  -1.5379  -0.1276
 0QA  C4   C  CR16  0  -0.079   2.8510  -1.1271  -0.0655
 0QA  H1   H  HCH3  0   0.266  -5.2438  -0.4586   1.7616
 0QA  H2   H  HCH3  0   0.260  -3.5961  -0.0148   2.2229
 0QA  H3   H  HCH3  0   0.262  -4.6022   1.1342   1.3297
 0QA  H4   H  HCH2  0   0.258  -2.2842  -1.6483   0.9707
 0QA  H5   H  HCH2  0   0.267  -2.3820  -1.5469  -0.7817
 0QA  H6   H  HCH2  0   0.246  -1.6161   0.8195  -0.7081
 0QA  H7   H  HCH2  0   0.247  -1.5430   0.7659   1.0448
 0QA  H8   H  HCH2  0   0.281   0.1563  -1.0887   0.9113
 0QA  H9   H  HCH2  0   0.281   0.0970  -1.0205  -0.8260
 0QA  H10  H  HCR6  0   0.279   3.2566   2.2210   0.0679
 0QA  H11  H  HCR6  0   0.280   5.6237   1.4569  -0.0472
 0QA  H12  H  HCR6  0   0.276   6.0863  -0.9756  -0.1711
 0QA  H13  H  HCR6  0   0.271   2.1037  -1.9118  -0.0749

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
 0QA  C2   C1   aromatic  1.381  0.020  1.381
 0QA  C2   C3   aromatic  1.389  0.020  1.389
 0QA  C1   C5   aromatic  1.394  0.020  1.394
 0QA  C3   N1   aromatic  1.327  0.020  1.327
 0QA  O1   C6   double    1.212  0.020  1.212
 0QA  C5   C6   single    1.491  0.020  1.491
 0QA  C5   C4   aromatic  1.393  0.020  1.393
 0QA  C6   C7   single    1.507  0.020  1.507
 0QA  N1   C4   aromatic  1.326  0.020  1.326
 0QA  C7   C8   single    1.520  0.020  1.520
 0QA  C9   C8   single    1.522  0.020  1.522
 0QA  C9   N2   single    1.450  0.020  1.450
 0QA  N2   C10  single    1.449  0.020  1.449
 0QA  N2   N3   single    1.293  0.020  1.293
 0QA  N3   O2   double    1.220  0.020  1.220
 0QA  C10  H1   single    0.970  0.020  1.090
 0QA  C10  H2   single    0.970  0.020  1.090
 0QA  C10  H3   single    0.970  0.020  1.090
 0QA  C9   H4   single    0.970  0.020  1.090
 0QA  C9   H5   single    0.970  0.020  1.090
 0QA  C8   H6   single    0.970  0.020  1.090
 0QA  C8   H7   single    0.970  0.020  1.090
 0QA  C7   H8   single    0.970  0.020  1.090
 0QA  C7   H9   single    0.970  0.020  1.090
 0QA  C1   H10  single    0.930  0.020  1.080
 0QA  C2   H11  single    0.930  0.020  1.080
 0QA  C3   H12  single    0.930  0.020  1.080
 0QA  C4   H13  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
 0QA  N2   N3   O2   115.83  3.000
 0QA  C9   N2   C10  121.54  3.000
 0QA  C10  N2   N3   121.64  3.000
 0QA  C9   N2   N3   116.76  3.000
 0QA  H3   C10  H2   108.85  3.000
 0QA  H3   C10  H1   108.66  3.000
 0QA  H2   C10  H1   108.72  3.000
 0QA  H3   C10  N2   111.31  3.000
 0QA  H2   C10  N2   108.44  3.000
 0QA  H1   C10  N2   110.81  3.000
 0QA  H5   C9   H4   107.33  3.000
 0QA  H5   C9   C8   110.62  3.000
 0QA  H4   C9   C8   110.70  3.000
 0QA  H5   C9   N2   107.04  3.000
 0QA  H4   C9   N2   108.40  3.000
 0QA  C8   C9   N2   112.53  3.000
 0QA  H7   C8   H6   106.96  3.000
 0QA  H7   C8   C7   109.84  3.000
 0QA  H6   C8   C7   110.27  3.000
 0QA  H7   C8   C9   110.10  3.000
 0QA  H6   C8   C9   109.20  3.000
 0QA  C7   C8   C9   110.41  3.000
 0QA  H9   C7   H8   105.10  3.000
 0QA  H9   C7   C6   108.51  3.000
 0QA  H8   C7   C6   108.54  3.000
 0QA  H9   C7   C8   110.33  3.000
 0QA  H8   C7   C8   110.39  3.000
 0QA  C6   C7   C8   113.61  3.000
 0QA  C5   C6   O1   119.87  3.000
 0QA  C5   C6   C7   118.44  3.000
 0QA  O1   C6   C7   121.69  3.000
 0QA  C4   C5   C1   117.56  3.000
 0QA  C4   C5   C6   122.73  3.000
 0QA  C1   C5   C6   119.70  3.000
 0QA  H10  C1   C2   120.44  3.000
 0QA  H10  C1   C5   120.48  3.000
 0QA  C2   C1   C5   119.08  3.000
 0QA  H11  C2   C3   120.33  3.000
 0QA  H11  C2   C1   121.24  3.000
 0QA  C3   C2   C1   118.43  3.000
 0QA  H12  C3   N1   116.51  3.000
 0QA  H12  C3   C2   120.16  3.000
 0QA  N1   C3   C2   123.33  3.000
 0QA  C4   N1   C3   117.87  3.000
 0QA  H13  C4   N1   115.48  3.000
 0QA  H13  C4   C5   120.79  3.000
 0QA  N1   C4   C5   123.73  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
 0QA  CONST_01  C3   C2   C1  C5     0.00   0.0  0
 0QA  CONST_02  C3   N1   C4  C5     0.00   0.0  0
 0QA  CONST_03  N1   C3   C2  C1     0.00   0.0  0
 0QA  CONST_04  N1   C4   C5  C1     0.00   0.0  0
 0QA  CONST_05  C4   C5   C1  C2     0.00   0.0  0
 0QA  CONST_06  C4   N1   C3  C2     0.00   0.0  0
 0QA  CONST_07  C2   C1   C5  C6   180.00   0.0  0
 0QA  CONST_08  N1   C4   C5  C6   180.00   0.0  0
 0QA  CONST_09  H11  C2   C1  C5   180.00   0.0  0
 0QA  CONST_10  H12  C3   C2  C1   180.00   0.0  0
 0QA  CONST_11  H13  C4   C5  C1   180.00   0.0  0
 0QA  CONST_12  H10  C1   C2  C3   180.00   0.0  0
 0QA  Var_01    C1   C5   C6  C7  -179.82  30.0  2
 0QA  Var_02    C5   C6   C7  C8  -179.77  30.0  2
 0QA  Var_03    C9   N2   N3  O2  -177.87  30.0  1
 0QA  Var_04    C8   C9   N2  N3   104.90  30.0  1
 0QA  Var_05    C7   C8   C9  N2   179.21  30.0  3
 0QA  Var_06    C6   C7   C8  C9  -179.89  30.0  2
 0QA  Var_07    H1   C10  N2  N3    59.95  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
 0QA  plan-1  C6   0.020
 0QA  plan-1  C5   0.020
 0QA  plan-1  C1   0.020
 0QA  plan-1  C2   0.020
 0QA  plan-1  C3   0.020
 0QA  plan-1  N1   0.020
 0QA  plan-1  C4   0.020
 0QA  plan-1  H10  0.020
 0QA  plan-1  H11  0.020
 0QA  plan-1  H12  0.020
 0QA  plan-1  H13  0.020
 0QA  plan-2  C7   0.020
 0QA  plan-2  C6   0.020
 0QA  plan-2  O1   0.020
 0QA  plan-2  C5   0.020
 0QA  plan-3  O2   0.020
 0QA  plan-3  N3   0.020
 0QA  plan-3  N2   0.020

