# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 15:07:32 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2NC(=O)C=C(O)c2c1
#
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
 7DM  7DM  '4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxylic acid'  ligand  21  15  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7DM
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
 7DM  C25  C  C      0   0.388  -3.3990  -0.1740   0.0278
 7DM  O26  O  O      0  -0.622  -3.6294  -1.4056  -0.0116
 7DM  C27  C  CR6    0  -0.106  -1.9246   0.2228   0.0276
 7DM  C28  C  CR16   0  -0.291  -1.5461   1.5712   0.0495
 7DM  C29  C  CR16   0  -0.290  -0.2202   1.9474   0.0502
 7DM  C30  C  CR66   0   0.389   0.7809   0.9719   0.0325
 7DM  C31  C  CR66   0  -0.037   0.4220  -0.3834   0.0122
 7DM  C32  C  CR16   0  -0.349  -0.9322  -0.7364   0.0081
 7DM  C33  C  CR6    0   0.483   1.4926  -1.3479  -0.0000
 7DM  C34  C  CR16   0  -0.579   2.7905  -0.9531   0.0086
 7DM  C35  C  CR6    0   0.515   3.1647   0.4376   0.0282
 7DM  O36  O  O      0  -0.484   4.3192   0.8434   0.0360
 7DM  N37  N  NR16   0  -0.762   2.1069   1.3185   0.0361
 7DM  O38  O  OH1    0  -0.581   1.1108  -2.6258  -0.0185
 7DM  H28  H  HCR6   0   0.271  -2.3203   2.3273   0.0656
 7DM  H32  H  HCR6   0   0.252  -1.2178  -1.7793  -0.0096
 7DM  H29  H  HCR6   0   0.237   0.0486   2.9968   0.0646
 7DM  H37  H  HNR6   0   0.377   2.3458   2.2988   0.0566
 7DM  H34  H  HCR6   0   0.249   3.5990  -1.6735   0.0021
 7DM  H38  H  HOH1   0   0.453   1.8791  -3.2052  -0.0149
 7DM  OXT  O  OC    -1  -0.513  -4.2208   0.7456   0.0670

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
 7DM  C25  O26  deloc     1.254  0.020  1.254
 7DM  C25  C27  single    1.527  0.020  1.527
 7DM  C27  C28  aromatic  1.401  0.020  1.401
 7DM  C27  C32  aromatic  1.380  0.020  1.380
 7DM  C28  C29  aromatic  1.378  0.020  1.378
 7DM  C29  C30  aromatic  1.398  0.020  1.398
 7DM  C30  C31  aromatic  1.402  0.020  1.402
 7DM  C30  N37  single    1.371  0.020  1.371
 7DM  C31  C32  aromatic  1.399  0.020  1.399
 7DM  C31  C33  single    1.441  0.020  1.441
 7DM  C33  C34  double    1.357  0.020  1.357
 7DM  C33  O38  single    1.334  0.020  1.334
 7DM  C34  C35  single    1.440  0.020  1.440
 7DM  C35  O36  double    1.224  0.020  1.224
 7DM  C35  N37  single    1.377  0.020  1.377
 7DM  C28  H28  single    0.930  0.020  1.080
 7DM  C32  H32  single    0.930  0.020  1.080
 7DM  C29  H29  single    0.930  0.020  1.080
 7DM  N37  H37  single    0.860  0.020  1.020
 7DM  C34  H34  single    0.930  0.020  1.080
 7DM  O38  H38  single    0.850  0.020  0.980
 7DM  C25  OXT  deloc     1.234  0.020  1.234

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
 7DM  OXT  C25  C27  116.71  3.000
 7DM  OXT  C25  O26  127.64  3.000
 7DM  C27  C25  O26  115.65  3.000
 7DM  C32  C27  C28  118.35  3.000
 7DM  C32  C27  C25  120.91  3.000
 7DM  C28  C27  C25  120.74  3.000
 7DM  H28  C28  C29  119.84  3.000
 7DM  H28  C28  C27  118.65  3.000
 7DM  C29  C28  C27  121.52  3.000
 7DM  H29  C29  C30  119.90  3.000
 7DM  H29  C29  C28  120.20  3.000
 7DM  C30  C29  C28  119.90  3.000
 7DM  N37  C30  C31  119.48  3.000
 7DM  N37  C30  C29  121.08  3.000
 7DM  C31  C30  C29  119.43  3.000
 7DM  C33  C31  C32  123.38  3.000
 7DM  C33  C31  C30  117.19  3.000
 7DM  C32  C31  C30  119.44  3.000
 7DM  H32  C32  C31  119.92  3.000
 7DM  H32  C32  C27  118.72  3.000
 7DM  C31  C32  C27  121.36  3.000
 7DM  O38  C33  C34  123.56  3.000
 7DM  O38  C33  C31  115.38  3.000
 7DM  C34  C33  C31  121.06  3.000
 7DM  H34  C34  C35  116.65  3.000
 7DM  H34  C34  C33  121.37  3.000
 7DM  C35  C34  C33  121.98  3.000
 7DM  N37  C35  O36  120.84  3.000
 7DM  N37  C35  C34  114.73  3.000
 7DM  O36  C35  C34  124.43  3.000
 7DM  H37  N37  C35  116.09  3.000
 7DM  H37  N37  C30  118.35  3.000
 7DM  C35  N37  C30  125.56  3.000
 7DM  H38  O38  C33  110.38  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
 7DM  CONST_01  C30  C29  C28  C27    0.00   0.0  0
 7DM  CONST_02  C30  C31  C32  C27    0.00   0.0  0
 7DM  CONST_03  C31  C32  C27  C28    0.00   0.0  0
 7DM  CONST_04  C31  C30  C29  C28    0.00   0.0  0
 7DM  CONST_05  C32  C27  C28  C29    0.00   0.0  0
 7DM  CONST_06  C32  C31  C30  C29    0.00   0.0  0
 7DM  CONST_07  C34  C35  N37  C30    0.00   0.0  0
 7DM  CONST_08  C29  C28  C27  C25  180.00   0.0  0
 7DM  CONST_09  C31  C32  C27  C25  180.00   0.0  0
 7DM  CONST_10  O36  C35  N37  C30  180.00   0.0  0
 7DM  CONST_11  H29  C29  C28  C27  180.00   0.0  0
 7DM  CONST_12  H32  C32  C27  C28  180.00   0.0  0
 7DM  CONST_13  H28  C28  C29  C30  180.00   0.0  0
 7DM  CONST_14  H37  N37  C35  C34  180.00   0.0  0
 7DM  Var_01    C28  C27  C25  O26  179.04  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
 7DM  plan-1  C25  0.020
 7DM  plan-1  C27  0.020
 7DM  plan-1  C28  0.020
 7DM  plan-1  C29  0.020
 7DM  plan-1  C30  0.020
 7DM  plan-1  C31  0.020
 7DM  plan-1  C32  0.020
 7DM  plan-1  C33  0.020
 7DM  plan-1  C34  0.020
 7DM  plan-1  C35  0.020
 7DM  plan-1  O36  0.020
 7DM  plan-1  N37  0.020
 7DM  plan-1  O38  0.020
 7DM  plan-1  H28  0.020
 7DM  plan-1  H32  0.020
 7DM  plan-1  H29  0.020
 7DM  plan-1  H37  0.020
 7DM  plan-1  H34  0.020
 7DM  plan-2  C25  0.020
 7DM  plan-2  O26  0.020
 7DM  plan-2  C27  0.020
 7DM  plan-2  OXT  0.020

