# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 08:09:27 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(O)(O)C(F)(F)c1ccccc1
#
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
 9NO  9NO  '3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic 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 GRAND
;

data_comp_9NO
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
 9NO  OAA  O  O      0  -0.576  -3.1102  -1.1820  -0.1537
 9NO  CAL  C  C      0   0.363  -2.6182  -0.0963   0.1921
 9NO  OAB  O  OC    -1  -0.579  -3.1647   1.0126   0.3070
 9NO  CAN  C  CT     0   0.294  -1.1060  -0.1437   0.5903
 9NO  OAC  O  OH1    0  -0.673  -0.8407   0.8175   1.5524
 9NO  OAD  O  OH1    0  -0.673  -0.7892  -1.4021   1.0760
 9NO  CAO  C  CT     0   0.742  -0.1989   0.1392  -0.6274
 9NO  FAE  F  F      0  -0.345  -0.4971  -0.7596  -1.6108
 9NO  FAF  F  F      0  -0.345  -0.5247   1.3619  -1.1401
 9NO  CAM  C  CR6    0  -0.068   1.2690   0.0886  -0.3210
 9NO  CAJ  C  CR16   0  -0.286   1.9368   1.2333   0.1037
 9NO  CAH  C  CR16   0  -0.244   3.2899   1.1793   0.4076
 9NO  CAG  C  CR16   0  -0.257   3.9844  -0.0175   0.2955
 9NO  CAI  C  CR16   0  -0.243   3.3185  -1.1617  -0.1225
 9NO  CAK  C  CR16   0  -0.287   1.9656  -1.1117  -0.4267
 9NO  H2   H  HOH1   0   0.445  -1.5934   1.4290   1.5174
 9NO  H3   H  HOH1   0   0.445  -1.5080  -1.9797   0.7722
 9NO  H4   H  HCR6   0   0.256   1.4125   2.1744   0.1968
 9NO  H5   H  HCR6   0   0.259   3.8009   2.0759   0.7331
 9NO  H6   H  HCR6   0   0.259   5.0401  -0.0585   0.5304
 9NO  H7   H  HCR6   0   0.259   3.8528  -2.0985  -0.2126
 9NO  H8   H  HCR6   0   0.256   1.4649  -2.0134  -0.7507

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
 9NO  OAD  CAN  single    1.386  0.020  1.386
 9NO  FAE  CAO  single    1.365  0.020  1.365
 9NO  FAF  CAO  single    1.365  0.020  1.365
 9NO  CAN  CAO  single    1.545  0.020  1.545
 9NO  CAN  OAC  single    1.386  0.020  1.386
 9NO  CAN  CAL  single    1.564  0.020  1.564
 9NO  OAA  CAL  deloc     1.241  0.020  1.241
 9NO  CAO  CAM  single    1.500  0.020  1.500
 9NO  CAL  OAB  deloc     1.242  0.020  1.242
 9NO  CAM  CAK  aromatic  1.392  0.020  1.392
 9NO  CAM  CAJ  aromatic  1.392  0.020  1.392
 9NO  CAK  CAI  aromatic  1.388  0.020  1.388
 9NO  CAJ  CAH  aromatic  1.388  0.020  1.388
 9NO  CAI  CAG  aromatic  1.388  0.020  1.388
 9NO  CAH  CAG  aromatic  1.388  0.020  1.388
 9NO  OAC  H2   single    0.850  0.020  0.980
 9NO  OAD  H3   single    0.850  0.020  0.980
 9NO  CAJ  H4   single    0.930  0.020  1.080
 9NO  CAH  H5   single    0.930  0.020  1.080
 9NO  CAG  H6   single    0.930  0.020  1.080
 9NO  CAI  H7   single    0.930  0.020  1.080
 9NO  CAK  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
 9NO  CAN  CAL  OAB  115.41  3.000
 9NO  OAB  CAL  OAA  129.24  3.000
 9NO  CAN  CAL  OAA  115.31  3.000
 9NO  CAO  CAN  OAD  107.96  3.000
 9NO  CAO  CAN  OAC  107.93  3.000
 9NO  OAD  CAN  OAC  110.05  3.000
 9NO  OAC  CAN  CAL  109.92  3.000
 9NO  CAO  CAN  CAL  111.19  3.000
 9NO  OAD  CAN  CAL  109.74  3.000
 9NO  H2   OAC  CAN  105.28  3.000
 9NO  H3   OAD  CAN  105.15  3.000
 9NO  CAM  CAO  FAF  109.90  3.000
 9NO  CAM  CAO  FAE  109.79  3.000
 9NO  FAF  CAO  FAE  105.48  3.000
 9NO  CAM  CAO  CAN  114.04  3.000
 9NO  FAF  CAO  CAN  108.66  3.000
 9NO  FAE  CAO  CAN  108.61  3.000
 9NO  CAK  CAM  CAJ  119.50  3.000
 9NO  CAJ  CAM  CAO  120.27  3.000
 9NO  CAK  CAM  CAO  120.21  3.000
 9NO  H4   CAJ  CAH  119.20  3.000
 9NO  H4   CAJ  CAM  120.63  3.000
 9NO  CAH  CAJ  CAM  120.17  3.000
 9NO  H5   CAH  CAG  120.16  3.000
 9NO  H5   CAH  CAJ  119.60  3.000
 9NO  CAG  CAH  CAJ  120.24  3.000
 9NO  H6   CAG  CAI  120.13  3.000
 9NO  H6   CAG  CAH  120.21  3.000
 9NO  CAI  CAG  CAH  119.66  3.000
 9NO  H7   CAI  CAK  119.62  3.000
 9NO  H7   CAI  CAG  120.11  3.000
 9NO  CAK  CAI  CAG  120.26  3.000
 9NO  H8   CAK  CAI  119.16  3.000
 9NO  H8   CAK  CAM  120.68  3.000
 9NO  CAI  CAK  CAM  120.16  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
 9NO  CONST_01  CAG  CAI  CAK  CAM     0.00   0.0  0
 9NO  CONST_02  CAG  CAH  CAJ  CAM     0.00   0.0  0
 9NO  CONST_03  CAI  CAK  CAM  CAJ     0.00   0.0  0
 9NO  CONST_04  CAI  CAG  CAH  CAJ     0.00   0.0  0
 9NO  CONST_05  CAK  CAM  CAJ  CAH     0.00   0.0  0
 9NO  CONST_06  CAK  CAI  CAG  CAH     0.00   0.0  0
 9NO  CONST_07  CAI  CAK  CAM  CAO   180.00   0.0  0
 9NO  CONST_08  CAH  CAJ  CAM  CAO   180.00   0.0  0
 9NO  CONST_09  H7   CAI  CAK  CAM   180.00   0.0  0
 9NO  CONST_10  H5   CAH  CAJ  CAM   180.00   0.0  0
 9NO  CONST_11  H8   CAK  CAM  CAJ   180.00   0.0  0
 9NO  CONST_12  H6   CAG  CAH  CAJ   180.00   0.0  0
 9NO  CONST_13  H4   CAJ  CAH  CAG   180.00   0.0  0
 9NO  Var_01    CAK  CAM  CAO  CAN    89.34  30.0  2
 9NO  Var_02    CAM  CAO  CAN  CAL  -179.11  30.0  3
 9NO  Var_03    OAD  CAN  CAL  OAA   -28.10  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
 9NO  plan-1  CAO  0.020
 9NO  plan-1  CAM  0.020
 9NO  plan-1  CAJ  0.020
 9NO  plan-1  CAH  0.020
 9NO  plan-1  CAG  0.020
 9NO  plan-1  CAI  0.020
 9NO  plan-1  CAK  0.020
 9NO  plan-1  H4   0.020
 9NO  plan-1  H5   0.020
 9NO  plan-1  H6   0.020
 9NO  plan-1  H7   0.020
 9NO  plan-1  H8   0.020
 9NO  plan-2  OAA  0.020
 9NO  plan-2  CAL  0.020
 9NO  plan-2  OAB  0.020
 9NO  plan-2  CAN  0.020

