# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 01:26:23 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  23  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 PERFECT
;

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  -0.417  -3.2071  -1.2146   0.2921
 9NO  CAL  C  C     0   0.497  -2.5928  -0.1916   0.1438
 9NO  OAB  O  OH1   0  -0.573  -3.0774   0.9255  -0.3473
 9NO  CAN  C  CT    0   0.320  -1.1198  -0.0521   0.6002
 9NO  OAC  O  OH1   0  -0.641  -1.0212   0.9193   1.5915
 9NO  OAD  O  OH1   0  -0.646  -0.6881  -1.2429   1.1112
 9NO  CAO  C  CT    0   0.744  -0.1866   0.2800  -0.5932
 9NO  FAE  F  F     0  -0.335  -0.5470  -0.5426  -1.6171
 9NO  FAF  F  F     0  -0.335  -0.4458   1.5478  -1.0157
 9NO  CAM  C  CR6   0  -0.066   1.2732   0.1359  -0.2828
 9NO  CAJ  C  CR16  0  -0.280   1.9656   1.1984   0.2902
 9NO  CAH  C  CR16  0  -0.241   3.3138   1.0665   0.5909
 9NO  CAG  C  CR16  0  -0.252   3.9762  -0.1233   0.3234
 9NO  CAI  C  CR16  0  -0.242   3.2842  -1.1843  -0.2449
 9NO  CAK  C  CR16  0  -0.286   1.9354  -1.0597  -0.5431
 9NO  H1   H  HOH1  0   0.500  -4.0150   0.8268  -0.5788
 9NO  H2   H  HOH1  0   0.467  -1.3550   1.7722   1.2869
 9NO  H3   H  HOH1  0   0.470  -1.4467  -1.7978   1.3416
 9NO  H4   H  HCR6  0   0.262   1.4705   2.1364   0.5021
 9NO  H5   H  HCR6  0   0.264   3.8454   1.8983   1.0337
 9NO  H6   H  HCR6  0   0.263   5.0281  -0.2245   0.5559
 9NO  H7   H  HCR6  0   0.264   3.7940  -2.1149  -0.4573
 9NO  H8   H  HCR6  0   0.262   1.4133  -1.8983  -0.9826

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    1.366  0.020  1.366
 9NO  FAE  CAO  single    1.362  0.020  1.362
 9NO  FAF  CAO  single    1.361  0.020  1.361
 9NO  CAN  CAO  single    1.551  0.020  1.551
 9NO  CAN  OAC  single    1.391  0.020  1.391
 9NO  CAN  CAL  single    1.548  0.020  1.548
 9NO  OAA  CAL  double    1.202  0.020  1.202
 9NO  CAO  CAM  single    1.499  0.020  1.499
 9NO  CAL  OAB  single    1.313  0.020  1.313
 9NO  CAM  CAK  aromatic  1.391  0.020  1.391
 9NO  CAM  CAJ  aromatic  1.392  0.020  1.392
 9NO  CAK  CAI  aromatic  1.387  0.020  1.387
 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  OAB  H1   single    0.850  0.020  0.980
 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  112.63  3.000
 9NO  OAB  CAL  OAA  125.55  3.000
 9NO  CAN  CAL  OAA  121.76  3.000
 9NO  H1   OAB  CAL  111.04  3.000
 9NO  CAO  CAN  OAD  106.52  3.000
 9NO  CAO  CAN  OAC  110.86  3.000
 9NO  OAD  CAN  OAC  108.65  3.000
 9NO  OAC  CAN  CAL  109.90  3.000
 9NO  CAO  CAN  CAL  111.40  3.000
 9NO  OAD  CAN  CAL  109.42  3.000
 9NO  H2   OAC  CAN  111.56  3.000
 9NO  H3   OAD  CAN  109.95  3.000
 9NO  CAM  CAO  FAF  109.83  3.000
 9NO  CAM  CAO  FAE  110.80  3.000
 9NO  FAF  CAO  FAE  106.18  3.000
 9NO  CAM  CAO  CAN  113.95  3.000
 9NO  FAF  CAO  CAN  108.89  3.000
 9NO  FAE  CAO  CAN  106.85  3.000
 9NO  CAK  CAM  CAJ  119.76  3.000
 9NO  CAJ  CAM  CAO  119.75  3.000
 9NO  CAK  CAM  CAO  120.48  3.000
 9NO  H4   CAJ  CAH  118.99  3.000
 9NO  H4   CAJ  CAM  121.00  3.000
 9NO  CAH  CAJ  CAM  120.01  3.000
 9NO  H5   CAH  CAG  120.23  3.000
 9NO  H5   CAH  CAJ  119.54  3.000
 9NO  CAG  CAH  CAJ  120.23  3.000
 9NO  H6   CAG  CAI  120.07  3.000
 9NO  H6   CAG  CAH  120.18  3.000
 9NO  CAI  CAG  CAH  119.75  3.000
 9NO  H7   CAI  CAK  119.56  3.000
 9NO  H7   CAI  CAG  120.18  3.000
 9NO  CAK  CAI  CAG  120.27  3.000
 9NO  H8   CAK  CAI  119.16  3.000
 9NO  H8   CAK  CAM  120.85  3.000
 9NO  CAI  CAK  CAM  119.99  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  CONST_14  H1   OAB  CAL  OAA     0.00   0.0  0
 9NO  Var_01    CAK  CAM  CAO  CAN    92.94  30.0  2
 9NO  Var_02    CAM  CAO  CAN  CAL  -167.41  30.0  3
 9NO  Var_03    OAD  CAN  CAL  OAA     2.20  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
 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
 9NO  plan-2  H1   0.020

