# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 16:14:18 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 5-chloro-7-iodoquinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(I)cc(Cl)c2cccnc12
#
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
 CQL  CQL  5-chloro-7-iodoquinolin-8-ol  ligand  18  13  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CQL
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
 CQL  OAA   O   OH1   0  -0.597   0.5060   2.2390  -0.1763
 CQL  IAC   I   I     0   0.092   2.6256  -0.1374  -0.1004
 CQL  CAD   C   CR16  0  -0.327  -4.2691   1.1802  -0.0473
 CQL  CAE   C   CR16  0  -0.048  -3.4565   2.3282  -0.1133
 CQL  CAF   C   CR16  0  -0.170  -3.6807  -0.0531   0.0002
 CQL  CAG   C   CR16  0  -0.190  -0.1662  -1.3419   0.0013
 CQL  NAH   N   N     0  -0.463  -2.1515   2.2719  -0.1319
 CQL  CAI   C   CR6   0  -0.162  -1.5320  -1.3545   0.0242
 CQL  CAJ   C   CR6   0   0.433  -0.1318   1.0762  -0.1103
 CQL  CAK   C   CR6   0  -0.406   0.5344  -0.1213  -0.0663
 CQL  CAL   C   CR66  0   0.196  -2.2731  -0.1496  -0.0187
 CQL  CAM   C   CR66  0   0.129  -1.5575   1.0645  -0.0859
 CQL  HOAA  H   HOH1  0   0.479  -0.1662   2.9429  -0.1944
 CQL  HAD   H   HCR6  0   0.285  -5.3447   1.2839  -0.0340
 CQL  HAE   H   HCR6  0   0.282  -3.9084   3.3125  -0.1514
 CQL  HAF   H   HCR6  0   0.279  -4.2893  -0.9451   0.0522
 CQL  HAG   H   HCR6  0   0.303   0.3815  -2.2734   0.0357
 CQL  CLAB  CL  CL    0  -0.116  -2.3651  -2.8689   0.1089

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
 CQL  OAA   CAJ   single    1.328  0.020  1.328
 CQL  CLAB  CAI   single    1.730  0.020  1.730
 CQL  IAC   CAK   single    2.092  0.020  2.092
 CQL  CAD   CAE   aromatic  1.408  0.020  1.408
 CQL  CAD   CAF   aromatic  1.367  0.020  1.367
 CQL  CAE   NAH   aromatic  1.306  0.020  1.306
 CQL  CAF   CAL   aromatic  1.411  0.020  1.411
 CQL  CAG   CAI   aromatic  1.366  0.020  1.366
 CQL  CAG   CAK   aromatic  1.409  0.020  1.409
 CQL  NAH   CAM   aromatic  1.346  0.020  1.346
 CQL  CAI   CAL   aromatic  1.415  0.020  1.415
 CQL  CAJ   CAK   aromatic  1.371  0.020  1.371
 CQL  CAJ   CAM   aromatic  1.426  0.020  1.426
 CQL  CAL   CAM   aromatic  1.411  0.020  1.411
 CQL  OAA   HOAA  single    0.850  0.020  0.980
 CQL  CAD   HAD   single    0.930  0.020  1.080
 CQL  CAE   HAE   single    0.930  0.020  1.080
 CQL  CAF   HAF   single    0.930  0.020  1.080
 CQL  CAG   HAG   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
 CQL  HOAA  OAA  CAJ   107.61  3.000
 CQL  HAD   CAD  CAF   120.96  3.000
 CQL  HAD   CAD  CAE   119.79  3.000
 CQL  CAF   CAD  CAE   119.25  3.000
 CQL  HAE   CAE  NAH   117.07  3.000
 CQL  HAE   CAE  CAD   120.10  3.000
 CQL  NAH   CAE  CAD   122.83  3.000
 CQL  HAF   CAF  CAL   120.39  3.000
 CQL  HAF   CAF  CAD   120.24  3.000
 CQL  CAL   CAF  CAD   119.38  3.000
 CQL  HAG   CAG  CAK   119.74  3.000
 CQL  HAG   CAG  CAI   119.86  3.000
 CQL  CAK   CAG  CAI   120.40  3.000
 CQL  CAM   NAH  CAE   118.61  3.000
 CQL  CAL   CAI  CAG   121.01  3.000
 CQL  CAL   CAI  CLAB  119.63  3.000
 CQL  CAG   CAI  CLAB  119.36  3.000
 CQL  CAM   CAJ  CAK   118.56  3.000
 CQL  CAM   CAJ  OAA   119.23  3.000
 CQL  CAK   CAJ  OAA   122.21  3.000
 CQL  CAJ   CAK  CAG   121.10  3.000
 CQL  CAJ   CAK  IAC   119.47  3.000
 CQL  CAG   CAK  IAC   119.43  3.000
 CQL  CAM   CAL  CAI   117.94  3.000
 CQL  CAM   CAL  CAF   116.60  3.000
 CQL  CAI   CAL  CAF   125.47  3.000
 CQL  CAL   CAM  CAJ   121.00  3.000
 CQL  CAL   CAM  NAH   123.34  3.000
 CQL  CAJ   CAM  NAH   115.67  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
 CQL  CONST_01  CAM  NAH  CAE  CAD     0.00  0.0  0
 CQL  CONST_02  CAI  CAL  CAF  CAD   180.00  0.0  0
 CQL  CONST_03  CAM  CAL  CAF  CAD     0.00  0.0  0
 CQL  CONST_04  CAL  CAF  CAD  CAE     0.00  0.0  0
 CQL  CONST_05  CAJ  CAM  NAH  CAE   180.00  0.0  0
 CQL  CONST_06  CAL  CAM  NAH  CAE     0.00  0.0  0
 CQL  CONST_07  NAH  CAE  CAD  CAF     0.00  0.0  0
 CQL  CONST_08  CAG  CAI  CAL  CAF   180.00  0.0  0
 CQL  CONST_09  NAH  CAM  CAL  CAF     0.00  0.0  0
 CQL  CONST_10  CAJ  CAM  CAL  CAF   180.00  0.0  0
 CQL  CONST_11  CAM  CAL  CAI  CAG     0.00  0.0  0
 CQL  CONST_12  CAM  CAJ  CAK  CAG     0.00  0.0  0
 CQL  CONST_13  CAK  CAJ  CAM  NAH   180.00  0.0  0
 CQL  CONST_14  CAI  CAL  CAM  NAH   180.00  0.0  0
 CQL  CONST_15  CAJ  CAK  CAG  CAI     0.00  0.0  0
 CQL  CONST_16  CAJ  CAM  CAL  CAI     0.00  0.0  0
 CQL  CONST_17  CAL  CAI  CAG  CAK     0.00  0.0  0
 CQL  CONST_18  CAL  CAM  CAJ  CAK     0.00  0.0  0
 CQL  CONST_19  CAG  CAK  CAJ  OAA   180.00  0.0  0
 CQL  CONST_20  NAH  CAM  CAJ  OAA     0.00  0.0  0
 CQL  CONST_21  CAL  CAM  CAJ  OAA   180.00  0.0  0
 CQL  CONST_22  CAK  CAG  CAI  CLAB  180.00  0.0  0
 CQL  CONST_23  CAF  CAL  CAI  CLAB    0.00  0.0  0
 CQL  CONST_24  CAM  CAL  CAI  CLAB  180.00  0.0  0
 CQL  CONST_25  CAI  CAG  CAK  IAC   180.00  0.0  0
 CQL  CONST_26  CAM  CAJ  CAK  IAC   180.00  0.0  0
 CQL  CONST_27  HAF  CAF  CAD  CAE   180.00  0.0  0
 CQL  CONST_28  HAE  CAE  CAD  CAF   180.00  0.0  0
 CQL  CONST_29  HAD  CAD  CAE  NAH   180.00  0.0  0
 CQL  CONST_30  HAG  CAG  CAK  CAJ   180.00  0.0  0

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
 CQL  plan-1  OAA   0.020
 CQL  plan-1  IAC   0.020
 CQL  plan-1  CAD   0.020
 CQL  plan-1  CAE   0.020
 CQL  plan-1  CAF   0.020
 CQL  plan-1  CAG   0.020
 CQL  plan-1  NAH   0.020
 CQL  plan-1  CAI   0.020
 CQL  plan-1  CAJ   0.020
 CQL  plan-1  CAK   0.020
 CQL  plan-1  CAL   0.020
 CQL  plan-1  CAM   0.020
 CQL  plan-1  HAD   0.020
 CQL  plan-1  HAE   0.020
 CQL  plan-1  HAF   0.020
 CQL  plan-1  HAG   0.020
 CQL  plan-1  CLAB  0.020

