# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 19:55:41 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  22  15  .  2021-08-06  2021-08-06  
;
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   0.543  -3.3028  -0.2345  -0.0074
 7DM  O26  O  O     0  -0.431  -3.6401  -1.3932  -0.0166
 7DM  C27  C  CR6   0  -0.079  -1.8972   0.2201  -0.0107
 7DM  C28  C  CR16  0  -0.240  -1.5373   1.5753  -0.0030
 7DM  C29  C  CR16  0  -0.279  -0.2155   1.9498  -0.0004
 7DM  C30  C  CR66  0   0.423   0.7902   0.9773  -0.0035
 7DM  C31  C  CR66  0  -0.036   0.4406  -0.3826  -0.0138
 7DM  C32  C  CR16  0  -0.297  -0.9042  -0.7432  -0.0177
 7DM  C33  C  CR6   0   0.497   1.5153  -1.3460  -0.0149
 7DM  C34  C  CR16  0  -0.565   2.8074  -0.9428  -0.0037
 7DM  C35  C  CR6   0   0.528   3.1730   0.4515   0.0111
 7DM  O36  O  O     0  -0.463   4.3193   0.8674   0.0265
 7DM  N37  N  NR16  0  -0.766   2.1061   1.3303   0.0051
 7DM  O38  O  OH1   0  -0.582   1.1329  -2.6221  -0.0260
 7DM  H28  H  HCR6  0   0.264  -2.2928   2.3475   0.0011
 7DM  H32  H  HCR6  0   0.268  -1.1776  -1.7890  -0.0241
 7DM  H29  H  HCR6  0   0.251   0.0447   3.0000   0.0038
 7DM  H37  H  HNR6  0   0.383   2.3421   2.3117   0.0188
 7DM  H34  H  HCR6  0   0.256   3.6219  -1.6558  -0.0012
 7DM  H38  H  HOH1  0   0.456   1.9001  -3.2033  -0.0138
 7DM  OXT  O  OH1   0  -0.587  -4.1790   0.7662   0.0096
 7DM  HXT  H  HOH1  0   0.457  -5.0692   0.3907   0.0197

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  double    1.207  0.020  1.207
 7DM  C25  C27  single    1.477  0.020  1.477
 7DM  C27  C28  aromatic  1.402  0.020  1.402
 7DM  C27  C32  aromatic  1.383  0.020  1.383
 7DM  C28  C29  aromatic  1.374  0.020  1.374
 7DM  C29  C30  aromatic  1.399  0.020  1.399
 7DM  C30  C31  aromatic  1.404  0.020  1.404
 7DM  C30  N37  single    1.362  0.020  1.362
 7DM  C31  C32  aromatic  1.392  0.020  1.392
 7DM  C31  C33  single    1.443  0.020  1.443
 7DM  C33  C34  double    1.354  0.020  1.354
 7DM  C33  O38  single    1.332  0.020  1.332
 7DM  C34  C35  single    1.442  0.020  1.442
 7DM  C35  O36  double    1.220  0.020  1.220
 7DM  C35  N37  single    1.382  0.020  1.382
 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  single    1.330  0.020  1.330
 7DM  OXT  HXT  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
 7DM  OXT  C25  C27  113.28  3.000
 7DM  OXT  C25  O26  122.57  3.000
 7DM  C27  C25  O26  124.15  3.000
 7DM  C32  C27  C28  119.26  3.000
 7DM  C32  C27  C25  117.95  3.000
 7DM  C28  C27  C25  122.79  3.000
 7DM  H28  C28  C29  118.56  3.000
 7DM  H28  C28  C27  120.75  3.000
 7DM  C29  C28  C27  120.69  3.000
 7DM  H29  C29  C30  120.13  3.000
 7DM  H29  C29  C28  119.73  3.000
 7DM  C30  C29  C28  120.14  3.000
 7DM  N37  C30  C31  119.44  3.000
 7DM  N37  C30  C29  120.94  3.000
 7DM  C31  C30  C29  119.63  3.000
 7DM  C33  C31  C32  123.12  3.000
 7DM  C33  C31  C30  117.46  3.000
 7DM  C32  C31  C30  119.43  3.000
 7DM  H32  C32  C31  119.67  3.000
 7DM  H32  C32  C27  119.48  3.000
 7DM  C31  C32  C27  120.86  3.000
 7DM  O38  C33  C34  124.01  3.000
 7DM  O38  C33  C31  115.19  3.000
 7DM  C34  C33  C31  120.80  3.000
 7DM  H34  C34  C35  116.50  3.000
 7DM  H34  C34  C33  121.48  3.000
 7DM  C35  C34  C33  122.02  3.000
 7DM  N37  C35  O36  120.58  3.000
 7DM  N37  C35  C34  114.78  3.000
 7DM  O36  C35  C34  124.63  3.000
 7DM  H37  N37  C35  115.94  3.000
 7DM  H37  N37  C30  118.55  3.000
 7DM  C35  N37  C30  125.50  3.000
 7DM  H38  O38  C33  110.46  3.000
 7DM  HXT  OXT  C25  108.34  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  CONST_15  HXT  OXT  C25  C27  180.00   0.0  0
 7DM  Var_01    C28  C27  C25  O26  179.84  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
 7DM  plan-2  HXT  0.020

