# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:53:43 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: benzyl carbonochloridate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClC(=O)OCc1ccccc1
#
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
 PHQ  PHQ  'benzyl carbonochloridate '  ligand  18  11  .  2020-10-20  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PHQ
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
 PHQ  C1   C   C     0   0.547  -2.1828  -0.3442   0.0024
 PHQ  O1   O   O     0  -0.383  -2.6805  -1.4229  -0.0044
 PHQ  O2   O   O2    0  -0.409  -0.9201  -0.0245  -0.0084
 PHQ  C2   C   CH2   0  -0.265   0.0338  -1.1235  -0.0296
 PHQ  C3   C   CR6   0   0.073   1.3960  -0.5101  -0.0317
 PHQ  C4   C   CR16  0  -0.282   2.0267  -0.1946   1.1686
 PHQ  C5   C   CR16  0  -0.242   3.2810   0.3987   1.1683
 PHQ  C6   C   CR16  0  -0.257   3.9149   0.6824  -0.0348
 PHQ  C7   C   CR16  0  -0.241   3.2924   0.3680  -1.2360
 PHQ  C8   C   CR16  0  -0.284   2.0374  -0.2244  -1.2332
 PHQ  CL1  CL  CL    0  -0.109  -3.1371   1.1209   0.0310
 PHQ  H21  H   HCH2  0   0.275  -0.1259  -1.7476   0.8505
 PHQ  H22  H   HCH2  0   0.275  -0.1385  -1.7248  -0.9231
 PHQ  H41  H   HCR6  0   0.259   1.5381  -0.4178   2.1094
 PHQ  H51  H   HCR6  0   0.261   3.7644   0.6359   2.1069
 PHQ  H61  H   HCR6  0   0.262   4.8939   1.1440  -0.0362
 PHQ  H71  H   HCR6  0   0.261   3.7853   0.5812  -2.1754
 PHQ  H81  H   HCR6  0   0.260   1.5568  -0.4702  -2.1725

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
 PHQ  C1  O1   double    1.188  0.020  1.188
 PHQ  C1  O2   single    1.303  0.020  1.303
 PHQ  C1  CL1  single    1.749  0.020  1.749
 PHQ  O2  C2   single    1.455  0.020  1.455
 PHQ  C2  C3   single    1.494  0.020  1.494
 PHQ  C2  H21  single    0.970  0.020  1.090
 PHQ  C2  H22  single    0.970  0.020  1.090
 PHQ  C3  C4   aromatic  1.392  0.020  1.392
 PHQ  C3  C8   aromatic  1.392  0.020  1.392
 PHQ  C4  C5   aromatic  1.388  0.020  1.388
 PHQ  C4  H41  single    0.930  0.020  1.080
 PHQ  C5  C6   aromatic  1.389  0.020  1.389
 PHQ  C5  H51  single    0.930  0.020  1.080
 PHQ  C6  C7   aromatic  1.389  0.020  1.389
 PHQ  C6  H61  single    0.930  0.020  1.080
 PHQ  C7  C8   aromatic  1.388  0.020  1.388
 PHQ  C7  H71  single    0.930  0.020  1.080
 PHQ  C8  H81  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
 PHQ  CL1  C1  O2   108.87  3.000
 PHQ  CL1  C1  O1   122.15  3.000
 PHQ  O2   C1  O1   128.97  3.000
 PHQ  C2   O2  C1   116.75  3.000
 PHQ  H22  C2  H21  108.82  3.000
 PHQ  H22  C2  C3   111.67  3.000
 PHQ  H21  C2  C3   111.68  3.000
 PHQ  H22  C2  O2   108.95  3.000
 PHQ  H21  C2  O2   108.93  3.000
 PHQ  C3   C2  O2   106.71  3.000
 PHQ  C8   C3  C4   119.28  3.000
 PHQ  C8   C3  C2   120.38  3.000
 PHQ  C4   C3  C2   120.33  3.000
 PHQ  H41  C4  C5   119.73  3.000
 PHQ  H41  C4  C3   119.85  3.000
 PHQ  C5   C4  C3   120.42  3.000
 PHQ  H51  C5  C6   120.17  3.000
 PHQ  H51  C5  C4   119.82  3.000
 PHQ  C6   C5  C4   120.00  3.000
 PHQ  H61  C6  C7   120.05  3.000
 PHQ  H61  C6  C5   120.06  3.000
 PHQ  C7   C6  C5   119.88  3.000
 PHQ  H71  C7  C8   119.85  3.000
 PHQ  H71  C7  C6   120.14  3.000
 PHQ  C8   C7  C6   120.01  3.000
 PHQ  H81  C8  C7   119.76  3.000
 PHQ  H81  C8  C3   119.84  3.000
 PHQ  C7   C8  C3   120.41  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
 PHQ  CONST_01  C6   C5  C4  C3     0.00   0.0  0
 PHQ  CONST_02  C6   C7  C8  C3     0.00   0.0  0
 PHQ  CONST_03  C7   C8  C3  C4     0.00   0.0  0
 PHQ  CONST_04  C7   C6  C5  C4     0.00   0.0  0
 PHQ  CONST_05  C8   C3  C4  C5     0.00   0.0  0
 PHQ  CONST_06  C8   C7  C6  C5     0.00   0.0  0
 PHQ  CONST_07  C5   C4  C3  C2   180.00   0.0  0
 PHQ  CONST_08  C7   C8  C3  C2   180.00   0.0  0
 PHQ  CONST_09  H51  C5  C4  C3   180.00   0.0  0
 PHQ  CONST_10  H71  C7  C8  C3   180.00   0.0  0
 PHQ  CONST_11  H81  C8  C3  C4   180.00   0.0  0
 PHQ  CONST_12  H61  C6  C5  C4   180.00   0.0  0
 PHQ  CONST_13  H41  C4  C5  C6   180.00   0.0  0
 PHQ  Var_01    C4   C3  C2  O2    87.78  30.0  2
 PHQ  Var_02    C3   C2  O2  C1  -179.72  30.0  3
 PHQ  Var_03    CL1  C1  O2  C2   179.87  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
 PHQ  plan-1  C2   0.020
 PHQ  plan-1  C3   0.020
 PHQ  plan-1  C4   0.020
 PHQ  plan-1  C5   0.020
 PHQ  plan-1  C6   0.020
 PHQ  plan-1  C7   0.020
 PHQ  plan-1  C8   0.020
 PHQ  plan-1  H41  0.020
 PHQ  plan-1  H51  0.020
 PHQ  plan-1  H61  0.020
 PHQ  plan-1  H71  0.020
 PHQ  plan-1  H81  0.020
 PHQ  plan-2  C1   0.020
 PHQ  plan-2  O1   0.020
 PHQ  plan-2  O2   0.020
 PHQ  plan-2  CL1  0.020

