# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 18:16:55 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: 8-oxidanylquinoline-2-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc2ccc(C=O)nc12
#
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
 8MJ  8MJ  "8-oxidanylquinoline-2-carbaldehyde"
  ligand  20  13  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8MJ
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
 8MJ  O   O  O     0  -0.354  25.8794  23.9439  30.7826
 8MJ  C1  C  CR6   0   0.140  24.4104  22.3837  29.7588
 8MJ  C2  C  CR16  0  -0.301  25.3797  21.3947  29.4869
 8MJ  C5  C  CR16  0  -0.346  23.1287  18.9269  27.8526
 8MJ  C8  C  CR6   0   0.335  21.3646  21.0341  28.4920
 8MJ  C3  C  CR16  0  -0.183  24.9858  20.2458  28.8622
 8MJ  C4  C  CR66  0   0.116  23.6306  20.0720  28.5015
 8MJ  C6  C  CR16  0  -0.236  21.7938  18.8622  27.5449
 8MJ  C7  C  CR16  0  -0.364  20.9037  19.9069  27.8588
 8MJ  C9  C  CR66  0   0.119  22.7471  21.1312  28.8241
 8MJ  N   N  N     0  -0.471  23.1459  22.2540  29.4405
 8MJ  C   C  C1    0   0.112  24.7633  23.6553  30.4313
 8MJ  O1  O  OH1   0  -0.610  20.5448  22.0404  28.8021
 8MJ  H1  H  HCR6  0   0.280  26.4110  21.5515  29.7711
 8MJ  H2  H  HCR6  0   0.262  23.7989  18.1143  27.6050
 8MJ  H3  H  HCR6  0   0.280  25.7009  19.4640  28.6381
 8MJ  H4  H  HCR6  0   0.268  21.4018  17.9854  27.0462
 8MJ  H5  H  HCR6  0   0.272  19.8559  19.8217  27.6011
 8MJ  H6  H  H     0   0.211  23.9031  24.3289  30.5850
 8MJ  H7  H  HOH1  0   0.472  21.0658  22.7314  29.2423

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
 8MJ  C6  C5  aromatic  1.371  0.020  1.371
 8MJ  C6  C7  aromatic  1.408  0.020  1.408
 8MJ  C5  C4  aromatic  1.409  0.020  1.409
 8MJ  C7  C8  aromatic  1.373  0.020  1.373
 8MJ  C4  C3  aromatic  1.413  0.020  1.413
 8MJ  C4  C9  aromatic  1.416  0.020  1.416
 8MJ  C8  C9  aromatic  1.425  0.020  1.425
 8MJ  C8  O1  single    1.334  0.020  1.334
 8MJ  C3  C2  aromatic  1.366  0.020  1.366
 8MJ  C9  N   aromatic  1.342  0.020  1.342
 8MJ  C2  C1  aromatic  1.411  0.020  1.411
 8MJ  N   C1  aromatic  1.310  0.020  1.310
 8MJ  C1  C   single    1.481  0.020  1.481
 8MJ  C   O   double    1.205  0.020  1.205
 8MJ  C2  H1  single    0.930  0.020  1.080
 8MJ  C5  H2  single    0.930  0.020  1.080
 8MJ  C3  H3  single    0.930  0.020  1.080
 8MJ  C6  H4  single    0.930  0.020  1.080
 8MJ  C7  H5  single    0.930  0.020  1.080
 8MJ  C   H6  single    0.930  0.020  1.080
 8MJ  O1  H7  single    0.850  0.020  0.980

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
 8MJ  C   C1  N   115.17  3.000
 8MJ  C   C1  C2  121.70  3.000
 8MJ  N   C1  C2  123.13  3.000
 8MJ  H1  C2  C3  121.16  3.000
 8MJ  H1  C2  C1  120.18  3.000
 8MJ  C3  C2  C1  118.66  3.000
 8MJ  H2  C5  C6  121.07  3.000
 8MJ  H2  C5  C4  119.69  3.000
 8MJ  C6  C5  C4  119.24  3.000
 8MJ  O1  C8  C9  119.37  3.000
 8MJ  O1  C8  C7  121.34  3.000
 8MJ  C9  C8  C7  119.29  3.000
 8MJ  H3  C3  C4  119.45  3.000
 8MJ  H3  C3  C2  120.76  3.000
 8MJ  C4  C3  C2  119.79  3.000
 8MJ  C9  C4  C3  116.62  3.000
 8MJ  C9  C4  C5  119.38  3.000
 8MJ  C3  C4  C5  124.00  3.000
 8MJ  H4  C6  C7  118.35  3.000
 8MJ  H4  C6  C5  119.62  3.000
 8MJ  C7  C6  C5  122.03  3.000
 8MJ  H5  C7  C6  120.04  3.000
 8MJ  H5  C7  C8  119.97  3.000
 8MJ  C6  C7  C8  119.99  3.000
 8MJ  N   C9  C4  123.03  3.000
 8MJ  N   C9  C8  116.90  3.000
 8MJ  C4  C9  C8  120.07  3.000
 8MJ  C9  N   C1  118.77  3.000
 8MJ  H6  C   C1  113.68  3.000
 8MJ  H6  C   O   122.35  3.000
 8MJ  C1  C   O   123.96  3.000
 8MJ  H7  O1  C8  108.20  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
 8MJ  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 8MJ  CONST_02  C4  C9  N   C1     0.00   0.0  0
 8MJ  CONST_03  C8  C9  N   C1   180.00   0.0  0
 8MJ  CONST_04  C5  C4  C3  C2   180.00   0.0  0
 8MJ  CONST_05  C9  C4  C3  C2     0.00   0.0  0
 8MJ  CONST_06  C9  N   C1  C2     0.00   0.0  0
 8MJ  CONST_07  C8  C7  C6  C5     0.00   0.0  0
 8MJ  CONST_08  C8  C9  C4  C5     0.00   0.0  0
 8MJ  CONST_09  N   C9  C4  C5   180.00   0.0  0
 8MJ  CONST_10  C3  C4  C9  C8   180.00   0.0  0
 8MJ  CONST_11  C6  C5  C4  C3   180.00   0.0  0
 8MJ  CONST_12  N   C9  C4  C3     0.00   0.0  0
 8MJ  CONST_13  N   C1  C2  C3     0.00   0.0  0
 8MJ  CONST_14  C7  C6  C5  C4     0.00   0.0  0
 8MJ  CONST_15  C7  C8  C9  C4     0.00   0.0  0
 8MJ  CONST_16  C9  C4  C5  C6     0.00   0.0  0
 8MJ  CONST_17  C9  C8  C7  C6     0.00   0.0  0
 8MJ  CONST_18  N   C9  C8  C7   180.00   0.0  0
 8MJ  CONST_19  C   C1  C2  C3   180.00   0.0  0
 8MJ  CONST_20  O1  C8  C9  C4   180.00   0.0  0
 8MJ  CONST_21  O1  C8  C7  C6   180.00   0.0  0
 8MJ  CONST_22  C   C1  N   C9   180.00   0.0  0
 8MJ  CONST_23  O1  C8  C9  N      0.00   0.0  0
 8MJ  CONST_24  H3  C3  C2  C1   180.00   0.0  0
 8MJ  CONST_25  H5  C7  C6  C5   180.00   0.0  0
 8MJ  CONST_26  H3  C3  C4  C5     0.00   0.0  0
 8MJ  CONST_27  H4  C6  C7  C8   180.00   0.0  0
 8MJ  CONST_28  H2  C5  C4  C3     0.00   0.0  0
 8MJ  CONST_29  H4  C6  C5  C4   180.00   0.0  0
 8MJ  CONST_30  H1  C2  C3  C4   180.00   0.0  0
 8MJ  CONST_31  H2  C5  C6  C7   180.00   0.0  0
 8MJ  CONST_32  H2  C5  C4  C9   180.00   0.0  0
 8MJ  CONST_33  H3  C3  C4  C9   180.00   0.0  0
 8MJ  CONST_34  H5  C7  C8  C9   180.00   0.0  0
 8MJ  CONST_35  H1  C2  C1  N    180.00   0.0  0
 8MJ  Var_01    C2  C1  C   O      0.54  30.0  2
 8MJ  Var_02    N   C1  C   O   -179.39  30.0  2
 8MJ  Var_03    H6  C   C1  C2  -179.55  30.0  2
 8MJ  Var_04    H6  C   C1  N      0.51  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
 8MJ  plan-1  C1  0.020
 8MJ  plan-1  C2  0.020
 8MJ  plan-1  C5  0.020
 8MJ  plan-1  C8  0.020
 8MJ  plan-1  C3  0.020
 8MJ  plan-1  C4  0.020
 8MJ  plan-1  C6  0.020
 8MJ  plan-1  C7  0.020
 8MJ  plan-1  C9  0.020
 8MJ  plan-1  N   0.020
 8MJ  plan-1  C   0.020
 8MJ  plan-1  O1  0.020
 8MJ  plan-1  H1  0.020
 8MJ  plan-1  H2  0.020
 8MJ  plan-1  H3  0.020
 8MJ  plan-1  H4  0.020
 8MJ  plan-1  H5  0.020
 8MJ  plan-2  O   0.020
 8MJ  plan-2  C1  0.020
 8MJ  plan-2  C   0.020
 8MJ  plan-2  H6  0.020

