# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 22:30:37 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 2-nonylquinolin-4-ol 1-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCc1cc(O)c2ccccc2[n+]1[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
 QNO  QNO  '2-nonylquinolin-4-ol 1-oxide'  ligand  46  21  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QNO
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
 QNO  C29   C  CH3    0  -0.662  -5.8042   -2.5771  -8.8093
 QNO  C28   C  CH2    0  -0.418  -5.3239   -2.8556  -7.3916
 QNO  C27   C  CH2    0  -0.406  -4.1762   -3.8569  -7.3386
 QNO  C26   C  CH2    0  -0.411  -3.6693   -4.1198  -5.9260
 QNO  C25   C  CH2    0  -0.411  -2.5133   -5.1112  -5.8747
 QNO  C24   C  CH2    0  -0.412  -1.9848   -5.3465  -4.4647
 QNO  C23   C  CH2    0  -0.418  -0.8082   -6.3131  -4.4189
 QNO  C22   C  CH2    0  -0.415  -0.2592   -6.5143  -3.0121
 QNO  C21   C  CH2    0  -0.499   0.9624   -7.4388  -2.9990
 QNO  C2    C  CR6    0   0.323   1.5373   -7.5988  -1.6320
 QNO  C3    C  CR16   0  -0.515   2.6550   -6.8560  -1.2269
 QNO  C4    C  CR6    0   0.451   3.1730   -6.9723   0.0343
 QNO  O41   O  OH1    0  -0.602   4.2335   -6.2936   0.4770
 QNO  C5    C  CR66   0  -0.037   2.5504   -7.8723   0.9397
 QNO  C51   C  CR16   0  -0.297   3.0114   -8.0686   2.2587
 QNO  C52   C  CR16   0  -0.241   2.3755   -8.9479   3.0942
 QNO  C62   C  CR16   0  -0.253   1.2539   -9.6641   2.6426
 QNO  C61   C  CR16   0  -0.305   0.7806   -9.4959   1.3672
 QNO  C6    C  CR66   0   0.297   1.4250   -8.5980   0.5000
 QNO  N1    N  NR6    1  -0.158   0.9340   -8.4405  -0.7889
 QNO  OH    O  O     -1  -0.589  -0.0971   -9.1174  -1.1485
 QNO  H291  H  HCH3   0   0.226  -6.6266   -1.8609  -8.8217
 QNO  H292  H  HCH3   0   0.215  -6.1562   -3.4896  -9.2942
 QNO  H293  H  HCH3   0   0.215  -5.0004   -2.1683  -9.4246
 QNO  H281  H  HCH2   0   0.210  -6.1579   -3.2291  -6.7891
 QNO  H282  H  HCH2   0   0.209  -5.0076   -1.9190  -6.9220
 QNO  H271  H  HCH2   0   0.205  -3.3483   -3.4909  -7.9566
 QNO  H272  H  HCH2   0   0.206  -4.4982   -4.8006  -7.7928
 QNO  H261  H  HCH2   0   0.206  -4.4941   -4.4903  -5.3069
 QNO  H262  H  HCH2   0   0.206  -3.3525   -3.1733  -5.4742
 QNO  H251  H  HCH2   0   0.206  -1.6965   -4.7478  -6.5087
 QNO  H252  H  HCH2   0   0.207  -2.8323   -6.0651  -6.3086
 QNO  H241  H  HCH2   0   0.209  -2.7943   -5.7255  -3.8311
 QNO  H242  H  HCH2   0   0.208  -1.6810   -4.3884  -4.0291
 QNO  H231  H  HCH2   0   0.214  -1.1121   -7.2798  -4.8341
 QNO  H232  H  HCH2   0   0.211  -0.0081   -5.9396  -5.0677
 QNO  H221  H  HCH2   0   0.223   0.0228   -5.5451  -2.5898
 QNO  H222  H  HCH2   0   0.229  -1.0361   -6.9283  -2.3655
 QNO  H211  H  HCH2   0   0.255   0.6938   -8.4143  -3.4089
 QNO  H212  H  HCH2   0   0.249   1.7357   -7.0178  -3.6445
 QNO  H3    H  HCR6   0   0.294   3.1006   -6.1842  -1.9502
 QNO  H41   H  HOH1   0   0.488   4.5739   -5.7036  -0.2062
 QNO  H51   H  HCR6   0   0.271   3.8741   -7.5194   2.6092
 QNO  H52   H  HCR6   0   0.269   2.7356   -9.0914   4.1039
 QNO  H62   H  HCR6   0   0.270   0.7572  -10.3574   3.3080
 QNO  H61   H  HCR6   0   0.281  -0.0823  -10.0429   1.0204

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
 QNO  C29  C28   single    1.523  0.020  1.523
 QNO  C29  H291  single    0.970  0.020  1.090
 QNO  C29  H292  single    0.970  0.020  1.090
 QNO  C29  H293  single    0.970  0.020  1.090
 QNO  C28  C27   single    1.524  0.020  1.524
 QNO  C28  H281  single    0.970  0.020  1.090
 QNO  C28  H282  single    0.970  0.020  1.090
 QNO  C27  C26   single    1.524  0.020  1.524
 QNO  C27  H271  single    0.970  0.020  1.090
 QNO  C27  H272  single    0.970  0.020  1.090
 QNO  C26  C25   single    1.524  0.020  1.524
 QNO  C26  H261  single    0.970  0.020  1.090
 QNO  C26  H262  single    0.970  0.020  1.090
 QNO  C25  C24   single    1.524  0.020  1.524
 QNO  C25  H251  single    0.970  0.020  1.090
 QNO  C25  H252  single    0.970  0.020  1.090
 QNO  C24  C23   single    1.523  0.020  1.523
 QNO  C24  H241  single    0.970  0.020  1.090
 QNO  C24  H242  single    0.970  0.020  1.090
 QNO  C23  C22   single    1.523  0.020  1.523
 QNO  C23  H231  single    0.970  0.020  1.090
 QNO  C23  H232  single    0.970  0.020  1.090
 QNO  C22  C21   single    1.532  0.020  1.532
 QNO  C22  H221  single    0.970  0.020  1.090
 QNO  C22  H222  single    0.970  0.020  1.090
 QNO  C21  C2    single    1.492  0.020  1.492
 QNO  C21  H211  single    0.970  0.020  1.090
 QNO  C21  H212  single    0.970  0.020  1.090
 QNO  C2   C3    aromatic  1.402  0.020  1.402
 QNO  C2   N1    aromatic  1.335  0.020  1.335
 QNO  C3   C4    aromatic  1.368  0.020  1.368
 QNO  C3   H3    single    0.930  0.020  1.080
 QNO  C4   O41   single    1.335  0.020  1.335
 QNO  C4   C5    aromatic  1.420  0.020  1.420
 QNO  O41  H41   single    0.850  0.020  0.980
 QNO  C5   C51   aromatic  1.411  0.020  1.411
 QNO  C5   C6    aromatic  1.409  0.020  1.409
 QNO  C51  C52   aromatic  1.370  0.020  1.370
 QNO  C51  H51   single    0.930  0.020  1.080
 QNO  C52  C62   aromatic  1.405  0.020  1.405
 QNO  C52  H52   single    0.930  0.020  1.080
 QNO  C62  C61   aromatic  1.371  0.020  1.371
 QNO  C62  H62   single    0.930  0.020  1.080
 QNO  C61  C6    aromatic  1.405  0.020  1.405
 QNO  C61  H61   single    0.930  0.020  1.080
 QNO  C6   N1    aromatic  1.388  0.020  1.388
 QNO  N1   OH    single    1.285  0.020  1.285

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
 QNO  H293  C29  H292  107.46  3.000
 QNO  H293  C29  H291  107.63  3.000
 QNO  H292  C29  H291  107.50  3.000
 QNO  H293  C29  C28   111.16  3.000
 QNO  H292  C29  C28   111.25  3.000
 QNO  H291  C29  C28   111.63  3.000
 QNO  H282  C28  H281  106.02  3.000
 QNO  H282  C28  C27   109.25  3.000
 QNO  H281  C28  C27   109.30  3.000
 QNO  H282  C28  C29   109.53  3.000
 QNO  H281  C28  C29   109.55  3.000
 QNO  C27   C28  C29   112.96  3.000
 QNO  H272  C27  H271  106.02  3.000
 QNO  H272  C27  C26   109.48  3.000
 QNO  H271  C27  C26   109.22  3.000
 QNO  H272  C27  C28   109.28  3.000
 QNO  H271  C27  C28   109.26  3.000
 QNO  C26   C27  C28   113.33  3.000
 QNO  H262  C26  H261  106.07  3.000
 QNO  H262  C26  C25   109.20  3.000
 QNO  H261  C26  C25   109.39  3.000
 QNO  H262  C26  C27   109.23  3.000
 QNO  H261  C26  C27   109.37  3.000
 QNO  C25   C26  C27   113.32  3.000
 QNO  H252  C25  H251  106.06  3.000
 QNO  H252  C25  C24   109.45  3.000
 QNO  H251  C25  C24   109.15  3.000
 QNO  H252  C25  C26   109.41  3.000
 QNO  H251  C25  C26   109.28  3.000
 QNO  C24   C25  C26   113.24  3.000
 QNO  H242  C24  H241  106.11  3.000
 QNO  H242  C24  C23   109.19  3.000
 QNO  H241  C24  C23   109.50  3.000
 QNO  H242  C24  C25   109.21  3.000
 QNO  H241  C24  C25   109.40  3.000
 QNO  C23   C24  C25   113.18  3.000
 QNO  H232  C23  H231  106.20  3.000
 QNO  H232  C23  C22   109.19  3.000
 QNO  H231  C23  C22   109.48  3.000
 QNO  H232  C23  C24   109.26  3.000
 QNO  H231  C23  C24   109.53  3.000
 QNO  C22   C23  C24   112.95  3.000
 QNO  H222  C22  H221  106.89  3.000
 QNO  H222  C22  C21   109.47  3.000
 QNO  H221  C22  C21   109.01  3.000
 QNO  H222  C22  C23   109.90  3.000
 QNO  H221  C22  C23   109.40  3.000
 QNO  C21   C22  C23   112.02  3.000
 QNO  H212  C21  H211  107.27  3.000
 QNO  H212  C21  C2    108.07  3.000
 QNO  H211  C21  C2    110.07  3.000
 QNO  H212  C21  C22   109.09  3.000
 QNO  H211  C21  C22   109.87  3.000
 QNO  C2    C21  C22   112.32  3.000
 QNO  N1    C2   C3    120.78  3.000
 QNO  N1    C2   C21   118.17  3.000
 QNO  C3    C2   C21   121.02  3.000
 QNO  H3    C3   C4    120.84  3.000
 QNO  H3    C3   C2    117.62  3.000
 QNO  C4    C3   C2    121.54  3.000
 QNO  C5    C4   O41   117.33  3.000
 QNO  C5    C4   C3    118.39  3.000
 QNO  O41   C4   C3    124.28  3.000
 QNO  H41   O41  C4    110.88  3.000
 QNO  C6    C5   C51   118.74  3.000
 QNO  C6    C5   C4    118.52  3.000
 QNO  C51   C5   C4    122.74  3.000
 QNO  H51   C51  C52   119.92  3.000
 QNO  H51   C51  C5    119.55  3.000
 QNO  C52   C51  C5    120.52  3.000
 QNO  H52   C52  C62   119.88  3.000
 QNO  H52   C52  C51   120.00  3.000
 QNO  C62   C52  C51   120.12  3.000
 QNO  H62   C62  C61   119.50  3.000
 QNO  H62   C62  C52   119.70  3.000
 QNO  C61   C62  C52   120.80  3.000
 QNO  H61   C61  C6    119.51  3.000
 QNO  H61   C61  C62   120.87  3.000
 QNO  C6    C61  C62   119.63  3.000
 QNO  N1    C6   C61   118.91  3.000
 QNO  N1    C6   C5    120.91  3.000
 QNO  C61   C6   C5    120.19  3.000
 QNO  OH    N1   C6    118.94  3.000
 QNO  OH    N1   C2    121.20  3.000
 QNO  C6    N1   C2    119.86  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
 QNO  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 QNO  CONST_02  C5    C6   N1   C2      0.00   0.0  0
 QNO  CONST_03  C61   C6   N1   C2    180.00   0.0  0
 QNO  CONST_04  C6    N1   C2   C3      0.00   0.0  0
 QNO  CONST_05  C51   C5   C4   C3    180.00   0.0  0
 QNO  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 QNO  CONST_07  N1    C2   C3   C4      0.00   0.0  0
 QNO  CONST_08  C52   C51  C5   C4    180.00   0.0  0
 QNO  CONST_09  C61   C6   C5   C4    180.00   0.0  0
 QNO  CONST_10  N1    C6   C5   C4      0.00   0.0  0
 QNO  CONST_11  C62   C52  C51  C5      0.00   0.0  0
 QNO  CONST_12  C62   C61  C6   C5      0.00   0.0  0
 QNO  CONST_13  C61   C6   C5   C51     0.00   0.0  0
 QNO  CONST_14  N1    C6   C5   C51   180.00   0.0  0
 QNO  CONST_15  C61   C62  C52  C51     0.00   0.0  0
 QNO  CONST_16  C6    C5   C51  C52     0.00   0.0  0
 QNO  CONST_17  C6    C61  C62  C52     0.00   0.0  0
 QNO  CONST_18  N1    C6   C61  C62   180.00   0.0  0
 QNO  CONST_19  C4    C3   C2   C21   180.00   0.0  0
 QNO  CONST_20  C6    N1   C2   C21   180.00   0.0  0
 QNO  CONST_21  O41   C4   C3   C2    180.00   0.0  0
 QNO  CONST_22  OH    N1   C2   C3    180.00   0.0  0
 QNO  CONST_23  C51   C5   C4   O41     0.00   0.0  0
 QNO  CONST_24  C6    C5   C4   O41   180.00   0.0  0
 QNO  CONST_25  OH    N1   C6   C5    180.00   0.0  0
 QNO  CONST_26  OH    N1   C6   C61     0.00   0.0  0
 QNO  CONST_27  H51   C51  C5   C4      0.00   0.0  0
 QNO  CONST_28  H3    C3   C4   C5    180.00   0.0  0
 QNO  CONST_29  H52   C52  C51  C5    180.00   0.0  0
 QNO  CONST_30  H61   C61  C6   C5    180.00   0.0  0
 QNO  CONST_31  H62   C62  C52  C51   180.00   0.0  0
 QNO  Var_01    C3    C2   C21  C22   -98.91  30.0  2
 QNO  Var_02    C2    C21  C22  C23   177.80  30.0  3
 QNO  Var_03    C26   C27  C28  C29   178.79  30.0  3
 QNO  Var_04    C25   C26  C27  C28  -179.47  30.0  3
 QNO  Var_05    C24   C25  C26  C27   178.56  30.0  3
 QNO  Var_06    C23   C24  C25  C26  -178.66  30.0  3
 QNO  Var_07    C22   C23  C24  C25   178.39  30.0  3
 QNO  Var_08    C21   C22  C23  C24  -177.38  30.0  3
 QNO  Var_09    H291  C29  C28  C27   179.83  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
 QNO  plan-1  C21  0.020
 QNO  plan-1  C2   0.020
 QNO  plan-1  C3   0.020
 QNO  plan-1  C4   0.020
 QNO  plan-1  O41  0.020
 QNO  plan-1  C5   0.020
 QNO  plan-1  C51  0.020
 QNO  plan-1  C52  0.020
 QNO  plan-1  C62  0.020
 QNO  plan-1  C61  0.020
 QNO  plan-1  C6   0.020
 QNO  plan-1  N1   0.020
 QNO  plan-1  OH   0.020
 QNO  plan-1  H3   0.020
 QNO  plan-1  H51  0.020
 QNO  plan-1  H52  0.020
 QNO  plan-1  H62  0.020
 QNO  plan-1  H61  0.020

