# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 08:13:42 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-hydroxy-5,7-dimethylquinoline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c2c(O)cc(nc2c1)C(O)=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
 2JK  2JK  '4-hydroxy-5,7-dimethylquinoline-2-carboxylic acid'  ligand  26  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2JK
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
 2JK  O1   O  OC    -1  -0.586  -3.5697  -1.7841   0.0964
 2JK  C2   C  C      0   0.387  -3.3454  -0.5661   0.0313
 2JK  O2   O  O      0  -0.586  -4.1800   0.3584  -0.0135
 2JK  C1   C  CR6    0   0.021  -1.8724  -0.1362   0.0043
 2JK  N1   N  N      0  -0.465  -0.9553  -1.0707   0.0310
 2JK  C10  C  CR66   0   0.193   0.3469  -0.7068   0.0124
 2JK  C9   C  CR16   0  -0.388   1.2943  -1.7569   0.0457
 2JK  C8   C  CR6    0   0.124   2.6368  -1.5027   0.0321
 2JK  CL2  C  CH3    0  -0.727   3.6575  -2.5999   0.0639
 2JK  C7   C  CR16   0  -0.361   3.0637  -0.1571  -0.0166
 2JK  C6   C  CR6    0   0.106   2.1993   0.9093  -0.0507
 2JK  CL1  C  CH3    0  -0.722   2.7948   2.2903  -0.1022
 2JK  C5   C  CR66   0  -0.045   0.7939   0.6436  -0.0360
 2JK  C4   C  CR6    0   0.417  -0.2375   1.6255  -0.0651
 2JK  O3   O  OH1    0  -0.609   0.1025   2.9174  -0.1101
 2JK  C3   C  CR16   0  -0.464  -1.5534   1.2292  -0.0451
 2JK  H2   H  HCR6   0   0.243   0.9159  -2.7717   0.0836
 2JK  H3   H  HCH3   0   0.247   4.2910  -2.5698  -0.8243
 2JK  H4   H  HCH3   0   0.247   4.3159  -2.4980   0.9280
 2JK  H5   H  HCH3   0   0.246   3.1915  -3.5829   0.1103
 2JK  H6   H  HCR6   0   0.243   4.1301   0.0394  -0.0280
 2JK  H7   H  HCH3   0   0.244   2.5094   2.8953   0.7573
 2JK  H8   H  HCH3   0   0.241   3.8817   2.2200  -0.1092
 2JK  H9   H  HCH3   0   0.244   2.4938   2.8363  -0.9952
 2JK  H10  H  HOH1   0   0.481  -0.6900   3.4680  -0.1248
 2JK  H11  H  HCR6   0   0.267  -2.3485   1.9634  -0.0665

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
 2JK  CL1  C6   single    1.505  0.020  1.505
 2JK  O3   C4   single    1.337  0.020  1.337
 2JK  C6   C5   aromatic  1.430  0.020  1.430
 2JK  C6   C7   aromatic  1.373  0.020  1.373
 2JK  C4   C5   aromatic  1.424  0.020  1.424
 2JK  C4   C3   aromatic  1.374  0.020  1.374
 2JK  C5   C10  aromatic  1.423  0.020  1.423
 2JK  C7   C8   aromatic  1.412  0.020  1.412
 2JK  C3   C1   aromatic  1.403  0.020  1.403
 2JK  C10  C9   aromatic  1.415  0.020  1.415
 2JK  C10  N1   aromatic  1.352  0.020  1.352
 2JK  C8   C9   aromatic  1.366  0.020  1.366
 2JK  C8   CL2  single    1.499  0.020  1.499
 2JK  C1   N1   aromatic  1.310  0.020  1.310
 2JK  C1   C2   single    1.535  0.020  1.535
 2JK  O2   C2   deloc     1.246  0.020  1.246
 2JK  C2   O1   deloc     1.240  0.020  1.240
 2JK  C9   H2   single    0.930  0.020  1.080
 2JK  CL2  H3   single    0.970  0.020  1.090
 2JK  CL2  H4   single    0.970  0.020  1.090
 2JK  CL2  H5   single    0.970  0.020  1.090
 2JK  C7   H6   single    0.930  0.020  1.080
 2JK  CL1  H7   single    0.970  0.020  1.090
 2JK  CL1  H8   single    0.970  0.020  1.090
 2JK  CL1  H9   single    0.970  0.020  1.090
 2JK  O3   H10  single    0.850  0.020  0.980
 2JK  C3   H11  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
 2JK  C1   C2   O2   115.75  3.000
 2JK  O2   C2   O1   127.54  3.000
 2JK  C1   C2   O1   116.72  3.000
 2JK  C3   C1   N1   122.41  3.000
 2JK  N1   C1   C2   118.16  3.000
 2JK  C3   C1   C2   119.43  3.000
 2JK  C10  N1   C1   118.82  3.000
 2JK  C5   C10  C9   119.65  3.000
 2JK  C9   C10  N1   116.41  3.000
 2JK  C5   C10  N1   123.94  3.000
 2JK  H2   C9   C8   121.17  3.000
 2JK  H2   C9   C10  117.52  3.000
 2JK  C8   C9   C10  121.31  3.000
 2JK  C7   C8   CL2  119.49  3.000
 2JK  CL2  C8   C9   122.18  3.000
 2JK  C7   C8   C9   118.33  3.000
 2JK  H5   CL2  H4   107.99  3.000
 2JK  H5   CL2  H3   107.94  3.000
 2JK  H4   CL2  H3   106.96  3.000
 2JK  H5   CL2  C8   111.74  3.000
 2JK  H4   CL2  C8   111.05  3.000
 2JK  H3   CL2  C8   110.96  3.000
 2JK  H6   C7   C6   118.56  3.000
 2JK  H6   C7   C8   118.05  3.000
 2JK  C6   C7   C8   123.39  3.000
 2JK  C5   C6   CL1  124.04  3.000
 2JK  C5   C6   C7   118.29  3.000
 2JK  CL1  C6   C7   117.67  3.000
 2JK  H9   CL1  H8   107.63  3.000
 2JK  H9   CL1  H7   107.23  3.000
 2JK  H8   CL1  H7   107.60  3.000
 2JK  H9   CL1  C6   112.26  3.000
 2JK  H8   CL1  C6   109.63  3.000
 2JK  H7   CL1  C6   112.28  3.000
 2JK  C4   C5   C6   125.67  3.000
 2JK  C4   C5   C10  115.30  3.000
 2JK  C6   C5   C10  119.03  3.000
 2JK  C3   C4   O3   121.52  3.000
 2JK  C3   C4   C5   119.62  3.000
 2JK  O3   C4   C5   118.86  3.000
 2JK  H10  O3   C4   110.06  3.000
 2JK  H11  C3   C4   120.49  3.000
 2JK  H11  C3   C1   119.59  3.000
 2JK  C4   C3   C1   119.92  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
 2JK  CONST_01  C5   C4   C3   C1      0.00   0.0  0
 2JK  CONST_02  C5   C10  N1   C1      0.00   0.0  0
 2JK  CONST_03  C9   C10  N1   C1    180.00   0.0  0
 2JK  CONST_04  C6   C5   C10  N1    180.00   0.0  0
 2JK  CONST_05  C4   C5   C10  N1      0.00   0.0  0
 2JK  CONST_06  C8   C9   C10  N1    180.00   0.0  0
 2JK  CONST_07  C4   C3   C1   N1      0.00   0.0  0
 2JK  CONST_08  C7   C6   C5   C10     0.00   0.0  0
 2JK  CONST_09  C3   C4   C5   C10     0.00   0.0  0
 2JK  CONST_10  C7   C8   C9   C10     0.00   0.0  0
 2JK  CONST_11  C3   C1   N1   C10     0.00   0.0  0
 2JK  CONST_12  C6   C5   C10  C9      0.00   0.0  0
 2JK  CONST_13  C4   C5   C10  C9    180.00   0.0  0
 2JK  CONST_14  C6   C7   C8   C9      0.00   0.0  0
 2JK  CONST_15  C5   C6   C7   C8      0.00   0.0  0
 2JK  CONST_16  C5   C10  C9   C8      0.00   0.0  0
 2JK  CONST_17  C4   C5   C6   C7    180.00   0.0  0
 2JK  CONST_18  C3   C4   C5   C6    180.00   0.0  0
 2JK  CONST_19  C4   C3   C1   C2    180.00   0.0  0
 2JK  CONST_20  C10  N1   C1   C2    180.00   0.0  0
 2JK  CONST_21  O3   C4   C3   C1    180.00   0.0  0
 2JK  CONST_22  CL1  C6   C5   C10   180.00   0.0  0
 2JK  CONST_23  O3   C4   C5   C10   180.00   0.0  0
 2JK  CONST_24  CL2  C8   C9   C10   180.00   0.0  0
 2JK  CONST_25  CL1  C6   C7   C8    180.00   0.0  0
 2JK  CONST_26  C6   C7   C8   CL2   180.00   0.0  0
 2JK  CONST_27  O3   C4   C5   C6      0.00   0.0  0
 2JK  CONST_28  C4   C5   C6   CL1     0.00   0.0  0
 2JK  CONST_29  H2   C9   C10  N1      0.00   0.0  0
 2JK  CONST_30  H11  C3   C1   N1    180.00   0.0  0
 2JK  CONST_31  H6   C7   C8   C9    180.00   0.0  0
 2JK  Var_01    C3   C1   C2   O1   -178.88  30.0  2
 2JK  Var_02    H3   CL2  C8   C9    119.81  30.0  2
 2JK  Var_03    H7   CL1  C6   C7   -119.27  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
 2JK  plan-1  C2   0.020
 2JK  plan-1  C1   0.020
 2JK  plan-1  N1   0.020
 2JK  plan-1  C10  0.020
 2JK  plan-1  C9   0.020
 2JK  plan-1  C8   0.020
 2JK  plan-1  CL2  0.020
 2JK  plan-1  C7   0.020
 2JK  plan-1  C6   0.020
 2JK  plan-1  CL1  0.020
 2JK  plan-1  C5   0.020
 2JK  plan-1  C4   0.020
 2JK  plan-1  O3   0.020
 2JK  plan-1  C3   0.020
 2JK  plan-1  H2   0.020
 2JK  plan-1  H6   0.020
 2JK  plan-1  H11  0.020
 2JK  plan-2  O1   0.020
 2JK  plan-2  C2   0.020
 2JK  plan-2  O2   0.020
 2JK  plan-2  C1   0.020

