# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:47:00 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (1R)-3-chloro-1-phenylpropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CCCl)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
 269  269  (1R)-3-chloro-1-phenylpropan-1-ol  ligand  22  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_269
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
 269  CAF   C   CR16  0  -0.311  -1.9599   0.6956  -1.0656
 269  CAD   C   CR16  0  -0.239  -3.2089   1.1633  -0.6772
 269  CAC   C   CR16  0  -0.270  -3.7779   0.7217   0.5096
 269  CAE   C   CR16  0  -0.238  -3.0889  -0.1865   1.3034
 269  CAG   C   CR16  0  -0.323  -1.8401  -0.6500   0.9126
 269  CAJ   C   CR6   0   0.136  -1.2626  -0.2138  -0.2769
 269  CAK   C   CH1   0  -0.049   0.1144  -0.6821  -0.6965
 269  OAA   O   OH1   0  -0.659   0.3055  -2.0655  -0.5012
 269  CAI   C   CH2   0  -0.460   1.1865   0.1536   0.0088
 269  CAH   C   CH2   0  -0.450   2.5828  -0.2241  -0.4411
 269  CLAB  CL  CL    0  -0.179   3.8081   0.8257   0.3643
 269  HAF   H   HCR6  0   0.251  -1.5246   1.0389  -1.9972
 269  HAD   H   HCR6  0   0.256  -3.7390   1.8678  -1.3050
 269  HAC   H   HCR6  0   0.256  -4.7530   1.0804   0.8122
 269  HAE   H   HCR6  0   0.256  -3.5251  -0.5373   2.2299
 269  HAG   H   HCR6  0   0.243  -1.3240  -1.3565   1.5527
 269  HAK   H   HCH1  0   0.253   0.2113  -0.5244  -1.7754
 269  HAA   H   HOH1  0   0.450   0.4141  -2.2419   0.4396
 269  HAI1  H   HCH2  0   0.261   1.0068   1.2082  -0.2084
 269  HAI2  H   HCH2  0   0.250   1.0962   0.0323   1.0929
 269  HAH1  H   HCH2  0   0.284   2.8373  -1.2489  -0.1844
 269  HAH2  H   HCH2  0   0.283   2.7092  -0.0865  -1.5135

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
 269  CAF  CAD   aromatic  1.389  0.020  1.389
 269  CAF  CAJ   aromatic  1.391  0.020  1.391
 269  CAD  CAC   aromatic  1.388  0.020  1.388
 269  CAC  CAE   aromatic  1.389  0.020  1.389
 269  CAE  CAG   aromatic  1.388  0.020  1.388
 269  CAG  CAJ   aromatic  1.392  0.020  1.392
 269  CAJ  CAK   single    1.514  0.020  1.514
 269  CAK  OAA   single    1.410  0.020  1.410
 269  CAK  CAI   single    1.531  0.020  1.531
 269  CAI  CAH   single    1.515  0.020  1.515
 269  CAH  CLAB  single    1.803  0.020  1.803
 269  CAF  HAF   single    0.930  0.020  1.080
 269  CAD  HAD   single    0.930  0.020  1.080
 269  CAC  HAC   single    0.930  0.020  1.080
 269  CAE  HAE   single    0.930  0.020  1.080
 269  CAG  HAG   single    0.930  0.020  1.080
 269  CAK  HAK   single    0.970  0.020  1.090
 269  OAA  HAA   single    0.850  0.020  0.980
 269  CAI  HAI1  single    0.970  0.020  1.090
 269  CAI  HAI2  single    0.970  0.020  1.090
 269  CAH  HAH1  single    0.970  0.020  1.090
 269  CAH  HAH2  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
 269  HAF   CAF  CAJ   119.53  3.000
 269  HAF   CAF  CAD   119.65  3.000
 269  CAJ   CAF  CAD   120.81  3.000
 269  HAD   CAD  CAC   120.14  3.000
 269  HAD   CAD  CAF   119.82  3.000
 269  CAC   CAD  CAF   120.04  3.000
 269  HAC   CAC  CAE   120.25  3.000
 269  HAC   CAC  CAD   120.20  3.000
 269  CAE   CAC  CAD   119.55  3.000
 269  HAE   CAE  CAG   119.69  3.000
 269  HAE   CAE  CAC   120.07  3.000
 269  CAG   CAE  CAC   120.24  3.000
 269  HAG   CAG  CAJ   120.74  3.000
 269  HAG   CAG  CAE   118.66  3.000
 269  CAJ   CAG  CAE   120.60  3.000
 269  CAK   CAJ  CAG   121.14  3.000
 269  CAK   CAJ  CAF   120.07  3.000
 269  CAG   CAJ  CAF   118.76  3.000
 269  HAK   CAK  CAI   108.26  3.000
 269  HAK   CAK  OAA   105.42  3.000
 269  CAI   CAK  OAA   112.13  3.000
 269  HAK   CAK  CAJ   108.01  3.000
 269  CAI   CAK  CAJ   109.90  3.000
 269  OAA   CAK  CAJ   112.86  3.000
 269  HAA   OAA  CAK   109.28  3.000
 269  HAI2  CAI  HAI1  106.89  3.000
 269  HAI2  CAI  CAH   110.04  3.000
 269  HAI1  CAI  CAH   109.49  3.000
 269  HAI2  CAI  CAK   109.75  3.000
 269  HAI1  CAI  CAK   108.68  3.000
 269  CAH   CAI  CAK   111.87  3.000
 269  HAH2  CAH  HAH1  108.95  3.000
 269  HAH2  CAH  CLAB  106.71  3.000
 269  HAH1  CAH  CLAB  106.52  3.000
 269  HAH2  CAH  CAI   111.60  3.000
 269  HAH1  CAH  CAI   112.38  3.000
 269  CLAB  CAH  CAI   110.39  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
 269  CONST_01  CAE   CAC  CAD  CAF    0.00   0.0  0
 269  CONST_02  CAE   CAG  CAJ  CAF    0.00   0.0  0
 269  CONST_03  CAG   CAJ  CAF  CAD    0.00   0.0  0
 269  CONST_04  CAG   CAE  CAC  CAD    0.00   0.0  0
 269  CONST_05  CAJ   CAF  CAD  CAC    0.00   0.0  0
 269  CONST_06  CAJ   CAG  CAE  CAC    0.00   0.0  0
 269  CONST_07  CAK   CAJ  CAF  CAD  180.00   0.0  0
 269  CONST_08  CAK   CAJ  CAG  CAE  180.00   0.0  0
 269  CONST_09  HAC   CAC  CAD  CAF  180.00   0.0  0
 269  CONST_10  HAG   CAG  CAJ  CAF  180.00   0.0  0
 269  CONST_11  HAE   CAE  CAC  CAD  180.00   0.0  0
 269  CONST_12  HAF   CAF  CAD  CAC  180.00   0.0  0
 269  CONST_13  HAD   CAD  CAC  CAE  180.00   0.0  0
 269  Var_01    CLAB  CAH  CAI  CAK  177.80  30.0  3

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
 269  chir_01  CAK  CAJ  OAA  CAI  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
 269  plan-1  CAF  0.020
 269  plan-1  CAD  0.020
 269  plan-1  CAC  0.020
 269  plan-1  CAE  0.020
 269  plan-1  CAG  0.020
 269  plan-1  CAJ  0.020
 269  plan-1  CAK  0.020
 269  plan-1  HAF  0.020
 269  plan-1  HAD  0.020
 269  plan-1  HAC  0.020
 269  plan-1  HAE  0.020
 269  plan-1  HAG  0.020

