# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 09:01:57 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\N=C\c1c(O)ccc(c2ccc(O)c(F)c2)c1Cl
#
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
 15Q  15Q  2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol  ligand  28  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_15Q
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
 15Q  CAK  C   CR16  0  -0.437  -2.3635   0.7693   0.5757
 15Q  CAO  C   CR6   0   0.449  -3.6882   0.3971   0.5167
 15Q  FAD  F   F     0  -0.322  -4.5708   0.9396   1.3794
 15Q  CAM  C   CR6   0   0.219  -4.1636  -0.5327  -0.4014
 15Q  OAB  O   OH1   0  -0.626  -5.4525  -0.9061  -0.4708
 15Q  CAG  C   CR16  0  -0.330  -3.2442  -1.0907  -1.2836
 15Q  CAI  C   CR16  0  -0.279  -1.9083  -0.7284  -1.2351
 15Q  CAR  C   CR6   0   0.047  -1.4479   0.2023  -0.3068
 15Q  CAS  C   CR6   0   0.141  -0.0330   0.6316  -0.2740
 15Q  CAP  C   CR6   0  -0.209   1.0171  -0.2236   0.0318
 15Q  CL   CL  CL    0  -0.113   0.6391  -1.8659   0.4447
 15Q  CAJ  C   CR16  0  -0.301   0.2897   1.9617  -0.5516
 15Q  CAH  C   CR16  0  -0.324   1.5900   2.4154  -0.5413
 15Q  CAN  C   CR6   0   0.342   2.6346   1.5418  -0.2486
 15Q  OAC  O   OH1   0  -0.627   3.8716   2.0340  -0.2619
 15Q  CAQ  C   CR6   0   0.006   2.3588   0.1897   0.0513
 15Q  CAF  C   C1    0   0.022   3.4309  -0.7419   0.3819
 15Q  NAL  N   N     0  -0.189   4.6420  -0.3484   0.3955
 15Q  OAA  O   OH1   0  -0.531   5.5303  -1.3162   0.7223
 15Q  H1   H   HCR6  0   0.280  -2.0487   1.4928   1.3177
 15Q  H2   H   HOH1  0   0.478  -5.9825  -0.4601   0.1998
 15Q  H3   H   HCR6  0   0.277  -3.5882  -1.8112  -2.0151
 15Q  H4   H   HCR6  0   0.260  -1.2207  -1.1729  -1.9425
 15Q  H5   H   HCR6  0   0.268  -0.5085   2.6525  -0.7918
 15Q  H6   H   HCR6  0   0.275   1.8137   3.4500  -0.7661
 15Q  H7   H   HOH1  0   0.473   4.5128   1.3221  -0.0353
 15Q  H8   H   H     0   0.266   3.1834  -1.7734   0.6162
 15Q  H11  H   HOH1  0   0.485   6.3897  -0.8806   0.6945

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
 15Q  FAD  CAO  single    1.348  0.020  1.348
 15Q  CAO  CAK  aromatic  1.377  0.020  1.377
 15Q  CAO  CAM  aromatic  1.391  0.020  1.391
 15Q  OAB  CAM  single    1.344  0.020  1.344
 15Q  CAK  CAR  aromatic  1.392  0.020  1.392
 15Q  CAM  CAG  aromatic  1.391  0.020  1.391
 15Q  CL   CAP  single    1.735  0.020  1.735
 15Q  CAR  CAS  single    1.479  0.020  1.479
 15Q  CAR  CAI  aromatic  1.393  0.020  1.393
 15Q  CAG  CAI  aromatic  1.385  0.020  1.385
 15Q  CAP  CAS  aromatic  1.388  0.020  1.388
 15Q  CAP  CAQ  aromatic  1.404  0.020  1.404
 15Q  CAS  CAJ  aromatic  1.397  0.020  1.397
 15Q  NAL  OAA  single    1.354  0.020  1.354
 15Q  NAL  CAF  double    1.273  0.020  1.273
 15Q  CAF  CAQ  single    1.458  0.020  1.458
 15Q  CAQ  CAN  aromatic  1.412  0.020  1.412
 15Q  CAJ  CAH  aromatic  1.377  0.020  1.377
 15Q  CAN  CAH  aromatic  1.393  0.020  1.393
 15Q  CAN  OAC  single    1.331  0.020  1.331
 15Q  CAK  H1   single    0.930  0.020  1.080
 15Q  OAB  H2   single    0.850  0.020  0.980
 15Q  CAG  H3   single    0.930  0.020  1.080
 15Q  CAI  H4   single    0.930  0.020  1.080
 15Q  CAJ  H5   single    0.930  0.020  1.080
 15Q  CAH  H6   single    0.930  0.020  1.080
 15Q  OAC  H7   single    0.850  0.020  0.980
 15Q  CAF  H8   single    0.930  0.020  1.080
 15Q  OAA  H11  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
 15Q  H1   CAK  CAR  121.00  3.000
 15Q  H1   CAK  CAO  119.30  3.000
 15Q  CAR  CAK  CAO  119.69  3.000
 15Q  CAM  CAO  FAD  117.89  3.000
 15Q  CAM  CAO  CAK  122.54  3.000
 15Q  FAD  CAO  CAK  119.57  3.000
 15Q  CAG  CAM  OAB  119.32  3.000
 15Q  CAG  CAM  CAO  117.45  3.000
 15Q  OAB  CAM  CAO  123.22  3.000
 15Q  H2   OAB  CAM  111.27  3.000
 15Q  H3   CAG  CAI  120.28  3.000
 15Q  H3   CAG  CAM  119.03  3.000
 15Q  CAI  CAG  CAM  120.69  3.000
 15Q  H4   CAI  CAR  120.01  3.000
 15Q  H4   CAI  CAG  118.85  3.000
 15Q  CAR  CAI  CAG  121.13  3.000
 15Q  CAS  CAR  CAI  121.67  3.000
 15Q  CAI  CAR  CAK  118.50  3.000
 15Q  CAS  CAR  CAK  119.79  3.000
 15Q  CAJ  CAS  CAP  117.11  3.000
 15Q  CAJ  CAS  CAR  119.55  3.000
 15Q  CAP  CAS  CAR  123.34  3.000
 15Q  CAQ  CAP  CL   118.92  3.000
 15Q  CAQ  CAP  CAS  122.99  3.000
 15Q  CL   CAP  CAS  118.08  3.000
 15Q  H5   CAJ  CAH  119.18  3.000
 15Q  H5   CAJ  CAS  118.78  3.000
 15Q  CAH  CAJ  CAS  122.04  3.000
 15Q  H6   CAH  CAN  119.23  3.000
 15Q  H6   CAH  CAJ  120.57  3.000
 15Q  CAN  CAH  CAJ  120.20  3.000
 15Q  CAQ  CAN  OAC  122.51  3.000
 15Q  OAC  CAN  CAH  117.57  3.000
 15Q  CAQ  CAN  CAH  119.91  3.000
 15Q  H7   OAC  CAN  109.60  3.000
 15Q  CAF  CAQ  CAN  121.08  3.000
 15Q  CAN  CAQ  CAP  117.74  3.000
 15Q  CAF  CAQ  CAP  121.17  3.000
 15Q  H8   CAF  NAL  120.52  3.000
 15Q  H8   CAF  CAQ  119.21  3.000
 15Q  NAL  CAF  CAQ  120.28  3.000
 15Q  OAA  NAL  CAF  113.94  3.000
 15Q  H11  OAA  NAL  104.77  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
 15Q  CONST_01  CAG  CAM  CAO  CAK     0.00   0.0  0
 15Q  CONST_04  CAG  CAI  CAR  CAK     0.00   0.0  0
 15Q  CONST_05  CAS  CAR  CAK  CAO   180.00   0.0  0
 15Q  CONST_06  CAI  CAR  CAK  CAO     0.00   0.0  0
 15Q  CONST_07  CAI  CAG  CAM  CAO     0.00   0.0  0
 15Q  CONST_08  CAR  CAK  CAO  CAM     0.00   0.0  0
 15Q  CONST_09  CAR  CAI  CAG  CAM     0.00   0.0  0
 15Q  CONST_10  CAS  CAR  CAI  CAG   180.00   0.0  0
 15Q  CONST_13  CAQ  CAP  CAS  CAR   180.00   0.0  0
 15Q  CONST_14  CAH  CAJ  CAS  CAR   180.00   0.0  0
 15Q  CONST_15  CAN  CAQ  CAP  CAS     0.00   0.0  0
 15Q  CONST_16  CAN  CAH  CAJ  CAS     0.00   0.0  0
 15Q  CONST_17  CAH  CAJ  CAS  CAP     0.00   0.0  0
 15Q  CONST_18  CAH  CAN  CAQ  CAP     0.00   0.0  0
 15Q  CONST_19  CAQ  CAP  CAS  CAJ     0.00   0.0  0
 15Q  CONST_20  CAQ  CAN  CAH  CAJ     0.00   0.0  0
 15Q  CONST_21  OAB  CAM  CAO  CAK   180.00   0.0  0
 15Q  CONST_22  CAR  CAK  CAO  FAD   180.00   0.0  0
 15Q  CONST_23  CAG  CAM  CAO  FAD   180.00   0.0  0
 15Q  CONST_24  CAI  CAG  CAM  OAB   180.00   0.0  0
 15Q  CONST_25  CL   CAP  CAS  CAR     0.00   0.0  0
 15Q  CONST_26  CAF  CAQ  CAP  CAS   180.00   0.0  0
 15Q  CONST_27  OAC  CAN  CAQ  CAP   180.00   0.0  0
 15Q  CONST_28  CAJ  CAS  CAP  CL    180.00   0.0  0
 15Q  CONST_29  CAN  CAQ  CAP  CL    180.00   0.0  0
 15Q  CONST_30  OAC  CAN  CAH  CAJ   180.00   0.0  0
 15Q  CONST_31  CAF  CAQ  CAN  CAH   180.00   0.0  0
 15Q  CONST_32  H4   CAI  CAR  CAK   180.00   0.0  0
 15Q  CONST_33  H3   CAG  CAM  CAO   180.00   0.0  0
 15Q  CONST_34  H1   CAK  CAO  CAM   180.00   0.0  0
 15Q  CONST_35  H5   CAJ  CAS  CAR     0.00   0.0  0
 15Q  CONST_36  H6   CAH  CAJ  CAS   180.00   0.0  0
 15Q  Var_01    NAL  CAF  CAQ  CAP  -179.95  30.0  3

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
 15Q  plan-1  CAK  0.020
 15Q  plan-1  CAO  0.020
 15Q  plan-1  FAD  0.020
 15Q  plan-1  CAM  0.020
 15Q  plan-1  OAB  0.020
 15Q  plan-1  CAG  0.020
 15Q  plan-1  CAI  0.020
 15Q  plan-1  CAR  0.020
 15Q  plan-1  CAS  0.020
 15Q  plan-1  H1   0.020
 15Q  plan-1  H3   0.020
 15Q  plan-1  H4   0.020
 15Q  plan-2  CAR  0.020
 15Q  plan-2  CAS  0.020
 15Q  plan-2  CAP  0.020
 15Q  plan-2  CL   0.020
 15Q  plan-2  CAJ  0.020
 15Q  plan-2  CAH  0.020
 15Q  plan-2  CAN  0.020
 15Q  plan-2  OAC  0.020
 15Q  plan-2  CAQ  0.020
 15Q  plan-2  CAF  0.020
 15Q  plan-2  H5   0.020
 15Q  plan-2  H6   0.020
 15Q  plan-3  CAQ  0.020
 15Q  plan-3  CAF  0.020
 15Q  plan-3  NAL  0.020
 15Q  plan-3  OAA  0.020
 15Q  plan-3  H8   0.020

