# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 19:32:23 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: 5-[(3-chloranyl-4-fluoranyl-phenoxy)methyl]furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(COc2ccc(F)c(Cl)c2)cc1
#
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
 TZQ  TZQ  "5-[(3-chloranyl-4-fluoranyl-phenoxy)methyl]furan-2-carboxylic acid"  ligand  25  18  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TZQ
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
 TZQ  OAA   O   O      0  -0.586   -7.3223  -8.5049  4.8309
 TZQ  CAB   C   C      0   0.335   -8.1133  -7.6816  5.3258
 TZQ  OAC   O   OC    -1  -0.590   -8.3366  -7.4409  6.5243
 TZQ  CAD   C   CR5    0   0.171   -8.8948  -6.8805  4.3191
 TZQ  OAH   O   O      0  -0.420   -9.7677  -5.9466  4.7615
 TZQ  CAE   C   CR15   0  -0.338   -8.9097  -6.8985  2.9591
 TZQ  CAF   C   CR15   0  -0.365   -9.8565  -5.9183  2.5496
 TZQ  CAG   C   CR5    0   0.347  -10.3459  -5.3710  3.6906
 TZQ  CAI   C   CH2    0  -0.305  -11.3282  -4.2934  3.9323
 TZQ  OAJ   O   O2     0  -0.467  -12.4748  -4.8632  4.5523
 TZQ  CAK   C   CR6    0   0.387  -13.4815  -4.0475  4.9155
 TZQ  CAP   C   CR16   0  -0.332  -13.5026  -2.6771  4.6726
 TZQ  CAO   C   CR6    0  -0.210  -14.5973  -1.9279  5.0857
 TZQ  CLAQ  CL  CL     0  -0.089  -14.6397  -0.2298  4.7969
 TZQ  CAN   C   CR6    0   0.577  -15.6588  -2.5318  5.7278
 TZQ  FAR   F   F      0  -0.299  -16.7055  -1.7934  6.1116
 TZQ  CAM   C   CR16   0  -0.396  -15.6429  -3.8922  5.9728
 TZQ  CAL   C   CR16   0  -0.326  -14.5588  -4.6483  5.5707
 TZQ  H2    H   HCR5   0   0.254   -8.3184  -7.5367  2.3233
 TZQ  H3    H   HCR5   0   0.260  -10.1380  -5.6495  1.5435
 TZQ  H4    H   HCH2   0   0.252  -10.9014  -3.5140  4.5748
 TZQ  H5    H   HCH2   0   0.257  -11.5875  -3.8322  2.9743
 TZQ  H6    H   HCR6   0   0.310  -12.6932  -2.1701  4.1665
 TZQ  H7    H   HCR6   0   0.292  -16.4786  -4.3575  6.4789
 TZQ  H8    H   HCR6   0   0.280  -14.5427  -5.7133  5.7615

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
 TZQ  CAF   CAE  aromatic  1.423  0.020  1.423
 TZQ  CAF   CAG  aromatic  1.357  0.020  1.357
 TZQ  CAE   CAD  aromatic  1.360  0.020  1.360
 TZQ  CAG   CAI  single    1.478  0.020  1.478
 TZQ  CAG   OAH  aromatic  1.346  0.020  1.346
 TZQ  CAI   OAJ  single    1.423  0.020  1.423
 TZQ  CAD   OAH  aromatic  1.353  0.020  1.353
 TZQ  CAD   CAB  single    1.505  0.020  1.505
 TZQ  OAA   CAB  deloc     1.244  0.020  1.244
 TZQ  CAB   OAC  deloc     1.243  0.020  1.243
 TZQ  OAJ   CAK  single    1.346  0.020  1.346
 TZQ  CAK   CAP  aromatic  1.392  0.020  1.392
 TZQ  CAK   CAL  aromatic  1.397  0.020  1.397
 TZQ  CAP   CAO  aromatic  1.389  0.020  1.389
 TZQ  CLAQ  CAO  single    1.723  0.020  1.723
 TZQ  CAL   CAM  aromatic  1.381  0.020  1.381
 TZQ  CAO   CAN  aromatic  1.380  0.020  1.380
 TZQ  CAM   CAN  aromatic  1.382  0.020  1.382
 TZQ  CAN   FAR  single    1.337  0.020  1.337
 TZQ  CAE   H2   single    0.930  0.020  1.080
 TZQ  CAF   H3   single    0.930  0.020  1.080
 TZQ  CAI   H4   single    0.970  0.020  1.090
 TZQ  CAI   H5   single    0.970  0.020  1.090
 TZQ  CAP   H6   single    0.930  0.020  1.080
 TZQ  CAM   H7   single    0.930  0.020  1.080
 TZQ  CAL   H8   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
 TZQ  CAD   CAB  OAC   116.65  3.000
 TZQ  OAC   CAB  OAA   128.76  3.000
 TZQ  CAD   CAB  OAA   114.59  3.000
 TZQ  CAE   CAD  OAH   109.21  3.000
 TZQ  OAH   CAD  CAB   118.93  3.000
 TZQ  CAE   CAD  CAB   131.86  3.000
 TZQ  CAG   OAH  CAD   108.19  3.000
 TZQ  H2    CAE  CAF   127.10  3.000
 TZQ  H2    CAE  CAD   126.28  3.000
 TZQ  CAF   CAE  CAD   106.61  3.000
 TZQ  H3    CAF  CAG   126.13  3.000
 TZQ  H3    CAF  CAE   127.85  3.000
 TZQ  CAG   CAF  CAE   106.01  3.000
 TZQ  CAI   CAG  CAF   132.17  3.000
 TZQ  CAI   CAG  OAH   117.84  3.000
 TZQ  CAF   CAG  OAH   109.97  3.000
 TZQ  H5    CAI  H4    107.79  3.000
 TZQ  H5    CAI  OAJ   111.06  3.000
 TZQ  H4    CAI  OAJ   110.06  3.000
 TZQ  H5    CAI  CAG   108.76  3.000
 TZQ  H4    CAI  CAG   110.82  3.000
 TZQ  OAJ   CAI  CAG   108.36  3.000
 TZQ  CAK   OAJ  CAI   118.54  3.000
 TZQ  CAL   CAK  CAP   119.58  3.000
 TZQ  CAL   CAK  OAJ   116.29  3.000
 TZQ  CAP   CAK  OAJ   124.13  3.000
 TZQ  H6    CAP  CAO   118.44  3.000
 TZQ  H6    CAP  CAK   122.15  3.000
 TZQ  CAO   CAP  CAK   119.41  3.000
 TZQ  CAN   CAO  CLAQ  119.37  3.000
 TZQ  CAN   CAO  CAP   120.56  3.000
 TZQ  CLAQ  CAO  CAP   120.07  3.000
 TZQ  CAM   CAN  FAR   120.11  3.000
 TZQ  FAR   CAN  CAO   119.61  3.000
 TZQ  CAM   CAN  CAO   120.29  3.000
 TZQ  H7    CAM  CAL   120.46  3.000
 TZQ  H7    CAM  CAN   119.80  3.000
 TZQ  CAL   CAM  CAN   119.74  3.000
 TZQ  H8    CAL  CAM   119.94  3.000
 TZQ  H8    CAL  CAK   119.64  3.000
 TZQ  CAM   CAL  CAK   120.42  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
 TZQ  CONST_01  CAG   CAF  CAE  CAD      0.00   0.0  0
 TZQ  CONST_02  CAF   CAG  OAH  CAD      0.00   0.0  0
 TZQ  CONST_03  CAE   CAF  CAG  OAH      0.00   0.0  0
 TZQ  CONST_04  CAF   CAE  CAD  OAH      0.00   0.0  0
 TZQ  CONST_05  CAG   OAH  CAD  CAE      0.00   0.0  0
 TZQ  CONST_06  CAN   CAO  CAP  CAK      0.00   0.0  0
 TZQ  CONST_07  CAN   CAM  CAL  CAK      0.00   0.0  0
 TZQ  CONST_08  CAM   CAL  CAK  CAP      0.00   0.0  0
 TZQ  CONST_09  CAM   CAN  CAO  CAP      0.00   0.0  0
 TZQ  CONST_10  CAL   CAK  CAP  CAO      0.00   0.0  0
 TZQ  CONST_11  CAL   CAM  CAN  CAO      0.00   0.0  0
 TZQ  CONST_12  CAF   CAE  CAD  CAB    180.00   0.0  0
 TZQ  CONST_13  CAG   OAH  CAD  CAB    180.00   0.0  0
 TZQ  CONST_14  CAI   CAG  OAH  CAD    180.00   0.0  0
 TZQ  CONST_15  CAI   CAG  CAF  CAE    180.00   0.0  0
 TZQ  CONST_16  CAO   CAP  CAK  OAJ    180.00   0.0  0
 TZQ  CONST_17  CAM   CAL  CAK  OAJ    180.00   0.0  0
 TZQ  CONST_18  CLAQ  CAO  CAP  CAK    180.00   0.0  0
 TZQ  CONST_19  FAR   CAN  CAO  CAP    180.00   0.0  0
 TZQ  CONST_20  CAM   CAN  CAO  CLAQ   180.00   0.0  0
 TZQ  CONST_21  CAL   CAM  CAN  FAR    180.00   0.0  0
 TZQ  CONST_22  H3    CAF  CAE  CAD    180.00   0.0  0
 TZQ  CONST_23  H3    CAF  CAG  OAH    180.00   0.0  0
 TZQ  CONST_24  H2    CAE  CAD  OAH    180.00   0.0  0
 TZQ  CONST_25  H2    CAE  CAF  CAG    180.00   0.0  0
 TZQ  CONST_26  H7    CAM  CAL  CAK    180.00   0.0  0
 TZQ  CONST_27  H8    CAL  CAK  CAP    180.00   0.0  0
 TZQ  CONST_28  H7    CAM  CAN  CAO    180.00   0.0  0
 TZQ  CONST_29  H6    CAP  CAO  CAN    180.00   0.0  0
 TZQ  CONST_30  H8    CAL  CAM  CAN    180.00   0.0  0
 TZQ  CONST_31  H6    CAP  CAK  CAL    180.00   0.0  0
 TZQ  Var_01    CAE   CAD  CAB  OAA      0.88  30.0  3
 TZQ  Var_02    OAH   CAD  CAB  OAA   -179.12  30.0  3
 TZQ  Var_03    CAE   CAD  CAB  OAC   -179.11  30.0  3
 TZQ  Var_04    OAH   CAD  CAB  OAC      0.89  30.0  3
 TZQ  Var_05    OAJ   CAI  CAG  OAH    -67.67  30.0  2
 TZQ  Var_06    OAJ   CAI  CAG  CAF    113.84  30.0  2
 TZQ  Var_07    CAK   OAJ  CAI  CAG    177.29  30.0  3
 TZQ  Var_08    CAP   CAK  OAJ  CAI      2.87  30.0  2
 TZQ  Var_09    CAL   CAK  OAJ  CAI   -177.39  30.0  2
 TZQ  Var_10    H4    CAI  CAG  OAH     53.18  30.0  2
 TZQ  Var_11    H5    CAI  CAG  OAH    171.50  30.0  2
 TZQ  Var_12    H4    CAI  CAG  CAF   -125.31  30.0  2
 TZQ  Var_13    H5    CAI  CAG  CAF     -6.99  30.0  2
 TZQ  Var_14    H4    CAI  OAJ  CAK     55.97  30.0  1
 TZQ  Var_15    H5    CAI  OAJ  CAK    -63.32  30.0  1

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
 TZQ  plan-1  CAB   0.020
 TZQ  plan-1  CAD   0.020
 TZQ  plan-1  OAH   0.020
 TZQ  plan-1  CAE   0.020
 TZQ  plan-1  CAF   0.020
 TZQ  plan-1  CAG   0.020
 TZQ  plan-1  CAI   0.020
 TZQ  plan-1  H2    0.020
 TZQ  plan-1  H3    0.020
 TZQ  plan-2  OAJ   0.020
 TZQ  plan-2  CAK   0.020
 TZQ  plan-2  CAP   0.020
 TZQ  plan-2  CAO   0.020
 TZQ  plan-2  CLAQ  0.020
 TZQ  plan-2  CAN   0.020
 TZQ  plan-2  FAR   0.020
 TZQ  plan-2  CAM   0.020
 TZQ  plan-2  CAL   0.020
 TZQ  plan-2  H6    0.020
 TZQ  plan-2  H7    0.020
 TZQ  plan-2  H8    0.020
 TZQ  plan-3  OAA   0.020
 TZQ  plan-3  CAB   0.020
 TZQ  plan-3  OAC   0.020
 TZQ  plan-3  CAD   0.020

