# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 23:43:11 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: (2S)-2-(2-fluorophenoxy)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Oc1ccccc1F)C(O)=O
#
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
 LLU  LLU  "(2S)-2-(2-fluorophenoxy)propanoic acid"  ligand  21  13  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LLU
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
 LLU  C4  C  CR16   0  -0.371  63.8418  24.8506  87.1114
 LLU  C5  C  CR16   0  -0.257  64.3633  25.9955  87.7058
 LLU  C6  C  CR16   0  -0.271  65.6971  26.3328  87.5530
 LLU  C7  C  CR16   0  -0.406  66.5227  25.5143  86.7880
 LLU  C8  C  CR6    0   0.432  65.9963  24.3866  86.2027
 LLU  C1  C  CH3    0  -0.677  62.7407  21.3621  84.8086
 LLU  C2  C  CH1    0  -0.105  62.9165  22.4860  85.8151
 LLU  C3  C  CR6    0   0.262  64.6562  24.0157  86.3493
 LLU  F1  F  F      0  -0.318  66.7890  23.5991  85.4536
 LLU  C9  C  C      0   0.384  62.5390  21.9924  87.2354
 LLU  O2  O  O      0  -0.604  61.3126  21.9398  87.4478
 LLU  O3  O  OC    -1  -0.583  63.4668  21.6645  87.9916
 LLU  H1  H  HCR6   0   0.282  62.7946  24.6223  87.2539
 LLU  H2  H  HCR6   0   0.257  63.7083  26.6228  88.2960
 LLU  H3  H  HCR6   0   0.257  66.0999  27.2228  88.0168
 LLU  H4  H  HCR6   0   0.274  67.5689  25.7525  86.6435
 LLU  H7  H  HCH3   0   0.227  63.3701  20.5068  85.0594
 LLU  H8  H  HCH1   0   0.220  62.2595  23.3177  85.5319
 LLU  O1  O  O2     0  -0.471  64.2748  22.9036  85.7131
 LLU  H5  H  HCH3   0   0.233  61.7039  21.0305  84.8085
 LLU  H6  H  HCH3   0   0.234  62.9889  21.6903  83.7986

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
 LLU  C1  C2  single    1.519  0.020  1.519
 LLU  F1  C8  single    1.345  0.020  1.345
 LLU  O1  C2  single    1.425  0.020  1.425
 LLU  O1  C3  single    1.337  0.020  1.337
 LLU  C2  C9  single    1.550  0.020  1.550
 LLU  C8  C3  aromatic  1.398  0.020  1.398
 LLU  C8  C7  aromatic  1.375  0.020  1.375
 LLU  C3  C4  aromatic  1.393  0.020  1.393
 LLU  C7  C6  aromatic  1.392  0.020  1.392
 LLU  C4  C5  aromatic  1.391  0.020  1.391
 LLU  C9  O2  deloc     1.246  0.020  1.246
 LLU  C9  O3  deloc     1.241  0.020  1.241
 LLU  C6  C5  aromatic  1.384  0.020  1.384
 LLU  C4  H1  single    0.930  0.020  1.080
 LLU  C5  H2  single    0.930  0.020  1.080
 LLU  C6  H3  single    0.930  0.020  1.080
 LLU  C7  H4  single    0.930  0.020  1.080
 LLU  C1  H5  single    0.970  0.020  1.090
 LLU  C1  H6  single    0.970  0.020  1.090
 LLU  C1  H7  single    0.970  0.020  1.090
 LLU  C2  H8  single    0.970  0.020  1.090

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
 LLU  H1  C4  C3  120.78  3.000
 LLU  H1  C4  C5  118.71  3.000
 LLU  C3  C4  C5  120.51  3.000
 LLU  H2  C5  C6  120.15  3.000
 LLU  H2  C5  C4  118.89  3.000
 LLU  C6  C5  C4  120.96  3.000
 LLU  H3  C6  C7  119.92  3.000
 LLU  H3  C6  C5  120.81  3.000
 LLU  C7  C6  C5  119.27  3.000
 LLU  H4  C7  C8  119.57  3.000
 LLU  H4  C7  C6  121.15  3.000
 LLU  C8  C7  C6  119.29  3.000
 LLU  F1  C8  C3  117.89  3.000
 LLU  C3  C8  C7  122.67  3.000
 LLU  F1  C8  C7  119.44  3.000
 LLU  H7  C1  H6  108.52  3.000
 LLU  H7  C1  H5  108.10  3.000
 LLU  H6  C1  H5  107.96  3.000
 LLU  H7  C1  C2  111.15  3.000
 LLU  H6  C1  C2  111.39  3.000
 LLU  H5  C1  C2  109.61  3.000
 LLU  H8  C2  C9  109.39  3.000
 LLU  H8  C2  O1  109.28  3.000
 LLU  C9  C2  O1  113.02  3.000
 LLU  H8  C2  C1  108.69  3.000
 LLU  C9  C2  C1  110.08  3.000
 LLU  O1  C2  C1  106.25  3.000
 LLU  O1  C3  C8  116.37  3.000
 LLU  C8  C3  C4  117.30  3.000
 LLU  O1  C3  C4  126.31  3.000
 LLU  O3  C9  O2  128.38  3.000
 LLU  O3  C9  C2  117.40  3.000
 LLU  O2  C9  C2  114.17  3.000
 LLU  C3  O1  C2  118.80  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
 LLU  CONST_01  C7  C8  C3  C4     0.00   0.0  0
 LLU  CONST_02  C7  C6  C5  C4     0.00   0.0  0
 LLU  CONST_03  C8  C3  C4  C5     0.00   0.0  0
 LLU  CONST_04  C8  C7  C6  C5     0.00   0.0  0
 LLU  CONST_05  C3  C8  C7  C6     0.00   0.0  0
 LLU  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 LLU  CONST_07  F1  C8  C3  C4   180.00   0.0  0
 LLU  CONST_08  O1  C3  C4  C5   180.00   0.0  0
 LLU  CONST_09  F1  C8  C7  C6   180.00   0.0  0
 LLU  CONST_10  O1  C3  C8  C7   180.00   0.0  0
 LLU  CONST_11  H3  C6  C5  C4   180.00   0.0  0
 LLU  CONST_12  H4  C7  C6  C5   180.00   0.0  0
 LLU  CONST_13  H1  C4  C5  C6   180.00   0.0  0
 LLU  CONST_14  H2  C5  C6  C7   180.00   0.0  0
 LLU  CONST_15  H1  C4  C3  C8   180.00   0.0  0
 LLU  CONST_16  H3  C6  C7  C8   180.00   0.0  0
 LLU  CONST_17  H4  C7  C8  C3   180.00   0.0  0
 LLU  CONST_18  H2  C5  C4  C3   180.00   0.0  0
 LLU  Var_01    C2  O1  C3  C4    -1.01  30.0  2
 LLU  Var_02    C2  O1  C3  C8  -179.32  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 LLU  chir_01  C2  C1  O1  C9  positiv

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
 LLU  plan-1  C4  0.020
 LLU  plan-1  C5  0.020
 LLU  plan-1  C6  0.020
 LLU  plan-1  C7  0.020
 LLU  plan-1  C8  0.020
 LLU  plan-1  C3  0.020
 LLU  plan-1  F1  0.020
 LLU  plan-1  H1  0.020
 LLU  plan-1  H2  0.020
 LLU  plan-1  H3  0.020
 LLU  plan-1  H4  0.020
 LLU  plan-1  O1  0.020
 LLU  plan-2  C2  0.020
 LLU  plan-2  C9  0.020
 LLU  plan-2  O2  0.020
 LLU  plan-2  O3  0.020

