# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  1 08:34:11 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (2S)-2-chloranyl-3-phenyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H](Cl)Cc1ccccc1
#
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
 WJ1  WJ1  '(2S)-2-chloranyl-3-phenyl-propanoic acid'  ligand  21  12  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WJ1
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
 WJ1  O2   O   OH1   0  -0.579   3.4326   0.7258  -0.9592
 WJ1  C9   C   C     0   0.589   2.6743   0.5618   0.1096
 WJ1  O1   O   O     0  -0.419   3.0785   0.5714   1.2419
 WJ1  C8   C   CH1   0  -0.393   1.2203   0.3462  -0.2689
 WJ1  CL1  CL  CL    0  -0.114   1.1197  -1.3459  -0.8843
 WJ1  C7   C   CH2   0  -0.512   0.2685   0.5531   0.8945
 WJ1  C6   C   CR6   0   0.135  -1.1688   0.3742   0.4931
 WJ1  C1   C   CR16  0  -0.303  -1.8581  -0.7957   0.7974
 WJ1  C5   C   CR16  0  -0.301  -1.8303   1.3757  -0.2145
 WJ1  C4   C   CR16  0  -0.240  -3.1502   1.2122  -0.6108
 WJ1  C3   C   CR16  0  -0.269  -3.8299   0.0409  -0.3004
 WJ1  C2   C   CR16  0  -0.242  -3.1808  -0.9618   0.4071
 WJ1  H1   H   HOH1  0   0.489   4.3616   0.8280  -0.7011
 WJ1  H2   H   HCH1  0   0.338   0.9550   0.9895  -1.1087
 WJ1  H3   H   HCH2  0   0.276   0.5311  -0.1184   1.7124
 WJ1  H4   H   HCH2  0   0.280   0.4249   1.5740   1.2522
 WJ1  H5   H   HCR6  0   0.249  -1.3577  -1.5836   1.3472
 WJ1  H6   H   HCR6  0   0.251  -1.3098   2.2962  -0.4551
 WJ1  H7   H   HCR6  0   0.256  -3.6491   2.0012  -1.1586
 WJ1  H8   H   HCR6  0   0.255  -4.8599  -0.0886  -0.6064
 WJ1  H9   H   HCR6  0   0.255  -3.7032  -1.8767   0.6559

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
 WJ1  O1   C9  double    1.202  0.020  1.202
 WJ1  O2   C9  single    1.321  0.020  1.321
 WJ1  C9   C8  single    1.518  0.020  1.518
 WJ1  CL1  C8  single    1.803  0.020  1.803
 WJ1  C8   C7  single    1.517  0.020  1.517
 WJ1  C7   C6  single    1.503  0.020  1.503
 WJ1  C6   C1  aromatic  1.392  0.020  1.392
 WJ1  C6   C5  aromatic  1.393  0.020  1.393
 WJ1  C1   C2  aromatic  1.389  0.020  1.389
 WJ1  C5   C4  aromatic  1.388  0.020  1.388
 WJ1  C2   C3  aromatic  1.388  0.020  1.388
 WJ1  C4   C3  aromatic  1.389  0.020  1.389
 WJ1  O2   H1  single    0.850  0.020  0.980
 WJ1  C8   H2  single    0.970  0.020  1.090
 WJ1  C7   H3  single    0.970  0.020  1.090
 WJ1  C7   H4  single    0.970  0.020  1.090
 WJ1  C1   H5  single    0.930  0.020  1.080
 WJ1  C5   H6  single    0.930  0.020  1.080
 WJ1  C4   H7  single    0.930  0.020  1.080
 WJ1  C3   H8  single    0.930  0.020  1.080
 WJ1  C2   H9  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
 WJ1  H1   O2  C9   110.35  3.000
 WJ1  C8   C9  O1   123.92  3.000
 WJ1  C8   C9  O2   111.46  3.000
 WJ1  O1   C9  O2   124.62  3.000
 WJ1  H2   C8  C7   110.94  3.000
 WJ1  H2   C8  CL1  106.09  3.000
 WJ1  C7   C8  CL1  110.77  3.000
 WJ1  H2   C8  C9   109.96  3.000
 WJ1  C7   C8  C9   112.97  3.000
 WJ1  CL1  C8  C9   105.77  3.000
 WJ1  H4   C7  H3   107.18  3.000
 WJ1  H4   C7  C6   109.60  3.000
 WJ1  H3   C7  C6   110.93  3.000
 WJ1  H4   C7  C8   106.77  3.000
 WJ1  H3   C7  C8   109.89  3.000
 WJ1  C6   C7  C8   112.26  3.000
 WJ1  C5   C6  C1   118.70  3.000
 WJ1  C5   C6  C7   120.27  3.000
 WJ1  C1   C6  C7   121.02  3.000
 WJ1  H5   C1  C2   119.70  3.000
 WJ1  H5   C1  C6   119.59  3.000
 WJ1  C2   C1  C6   120.71  3.000
 WJ1  H6   C5  C4   119.55  3.000
 WJ1  H6   C5  C6   119.67  3.000
 WJ1  C4   C5  C6   120.79  3.000
 WJ1  H7   C4  C3   120.14  3.000
 WJ1  H7   C4  C5   119.80  3.000
 WJ1  C3   C4  C5   120.06  3.000
 WJ1  H8   C3  C2   120.17  3.000
 WJ1  H8   C3  C4   120.22  3.000
 WJ1  C2   C3  C4   119.60  3.000
 WJ1  H9   C2  C3   120.12  3.000
 WJ1  H9   C2  C1   119.74  3.000
 WJ1  C3   C2  C1   120.14  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
 WJ1  CONST_01  C3  C2  C1  C6    0.00   0.0  0
 WJ1  CONST_02  C3  C4  C5  C6    0.00   0.0  0
 WJ1  CONST_03  C4  C5  C6  C1    0.00   0.0  0
 WJ1  CONST_04  C4  C3  C2  C1    0.00   0.0  0
 WJ1  CONST_05  C2  C1  C6  C5    0.00   0.0  0
 WJ1  CONST_06  C2  C3  C4  C5    0.00   0.0  0
 WJ1  CONST_07  C2  C1  C6  C7  180.00   0.0  0
 WJ1  CONST_08  C4  C5  C6  C7  180.00   0.0  0
 WJ1  CONST_09  H9  C2  C1  C6  180.00   0.0  0
 WJ1  CONST_10  H7  C4  C5  C6  180.00   0.0  0
 WJ1  CONST_11  H6  C5  C6  C1  180.00   0.0  0
 WJ1  CONST_12  H8  C3  C2  C1  180.00   0.0  0
 WJ1  CONST_13  H5  C1  C6  C5  180.00   0.0  0
 WJ1  CONST_14  H1  O2  C9  O1    0.00   0.0  0
 WJ1  Var_01    C1  C6  C7  C8  102.27  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
 WJ1  chir_01  C8  C9  CL1  C7  negativ

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
 WJ1  plan-1  C7  0.020
 WJ1  plan-1  C6  0.020
 WJ1  plan-1  C1  0.020
 WJ1  plan-1  C5  0.020
 WJ1  plan-1  C4  0.020
 WJ1  plan-1  C3  0.020
 WJ1  plan-1  C2  0.020
 WJ1  plan-1  H5  0.020
 WJ1  plan-1  H6  0.020
 WJ1  plan-1  H7  0.020
 WJ1  plan-1  H8  0.020
 WJ1  plan-1  H9  0.020
 WJ1  plan-2  O2  0.020
 WJ1  plan-2  C9  0.020
 WJ1  plan-2  O1  0.020
 WJ1  plan-2  C8  0.020
 WJ1  plan-2  H1  0.020

