# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 21:54:46 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (2R)-2-benzylbutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@@H](Cc1ccccc1)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
 BZS  BZS  '(2R)-2-benzylbutanedioic acid'  ligand  25  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 OK
;

data_comp_BZS
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
 BZS  C1   C  C      0   0.404   0.4291   0.1979   3.3821
 BZS  C2   C  CH2    0  -0.565   0.9044  -0.5762   2.1442
 BZS  CA   C  CH1    0  -0.306   0.4159  -0.0435   0.8055
 BZS  C    C  C      0   0.435  -1.1184   0.0357   0.7449
 BZS  CB   C  CH2    0  -0.503   0.9320  -0.9574  -0.3212
 BZS  CG   C  CR6    0   0.155   0.5865  -0.4783  -1.7016
 BZS  CD1  C  CR16   0  -0.325   1.4375   0.3849  -2.3892
 BZS  CD2  C  CR16   0  -0.292  -0.5985  -0.8663  -2.3234
 BZS  CE1  C  CR16   0  -0.243   1.1159   0.8506  -3.6576
 BZS  CE2  C  CR16   0  -0.247  -0.9249  -0.4078  -3.5923
 BZS  CZ   C  CR16   0  -0.279  -0.0686   0.4551  -4.2652
 BZS  O1   O  O      0  -0.607  -0.0644   1.3301   3.2089
 BZS  O2   O  OC    -1  -0.638   0.6009  -0.3670   4.4850
 BZS  O3   O  O      0  -0.634  -1.7397  -0.9668   1.1653
 BZS  O4   O  OC    -1  -0.623  -1.6325   1.0553   0.2463
 BZS  H21  H  HCH2   0   0.214   2.0025  -0.5778   2.1550
 BZS  H22  H  HCH2   0   0.204   0.6157  -1.6257   2.2501
 BZS  HA   H  HCH1   0   0.188   0.8265   0.9571   0.6402
 BZS  HB1  H  HCH2   0   0.226   2.0196  -1.0412  -0.2317
 BZS  HB2  H  HCH2   0   0.224   0.5319  -1.9637  -0.1666
 BZS  HD1  H  HCR6   0   0.238   2.3689   0.6924  -1.9266
 BZS  HD2  H  HCR6   0   0.236  -1.2749  -1.5362  -1.8051
 BZS  HE1  H  HCR6   0   0.247   1.7943   1.5183  -4.1740
 BZS  HE2  H  HCR6   0   0.246  -1.8498  -0.7256  -4.0578
 BZS  HZ   H  HCR6   0   0.247  -0.3197   0.8122  -5.2558

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
 BZS  C1   C2   single    1.535  0.020  1.535
 BZS  C1   O1   deloc     1.247  0.020  1.247
 BZS  C1   O2   deloc     1.251  0.020  1.251
 BZS  C2   CA   single    1.521  0.020  1.521
 BZS  C2   H21  single    0.970  0.020  1.090
 BZS  C2   H22  single    0.970  0.020  1.090
 BZS  CA   C    single    1.538  0.020  1.538
 BZS  CA   CB   single    1.540  0.020  1.540
 BZS  CA   HA   single    0.970  0.020  1.090
 BZS  C    O3   deloc     1.252  0.020  1.252
 BZS  C    O4   deloc     1.246  0.020  1.246
 BZS  CB   CG   single    1.501  0.020  1.501
 BZS  CB   HB1  single    0.970  0.020  1.090
 BZS  CB   HB2  single    0.970  0.020  1.090
 BZS  CG   CD1  aromatic  1.394  0.020  1.394
 BZS  CG   CD2  aromatic  1.393  0.020  1.393
 BZS  CD1  CE1  aromatic  1.389  0.020  1.389
 BZS  CD1  HD1  single    0.930  0.020  1.080
 BZS  CD2  CE2  aromatic  1.388  0.020  1.388
 BZS  CD2  HD2  single    0.930  0.020  1.080
 BZS  CE1  CZ   aromatic  1.389  0.020  1.389
 BZS  CE1  HE1  single    0.930  0.020  1.080
 BZS  CE2  CZ   aromatic  1.389  0.020  1.389
 BZS  CE2  HE2  single    0.930  0.020  1.080
 BZS  CZ   HZ   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
 BZS  O2   C1   O1   125.92  3.000
 BZS  O2   C1   C2   116.14  3.000
 BZS  O1   C1   C2   117.92  3.000
 BZS  H22  C2   H21  105.16  3.000
 BZS  H22  C2   CA   109.66  3.000
 BZS  H21  C2   CA   109.29  3.000
 BZS  H22  C2   C1   108.90  3.000
 BZS  H21  C2   C1   107.60  3.000
 BZS  CA   C2   C1   115.69  3.000
 BZS  HA   CA   CB   107.85  3.000
 BZS  HA   CA   C    108.75  3.000
 BZS  CB   CA   C    109.65  3.000
 BZS  HA   CA   C2   109.42  3.000
 BZS  CB   CA   C2   109.17  3.000
 BZS  C    CA   C2   111.91  3.000
 BZS  O4   C    O3   125.79  3.000
 BZS  O4   C    CA   118.01  3.000
 BZS  O3   C    CA   116.15  3.000
 BZS  HB2  CB   HB1  106.35  3.000
 BZS  HB2  CB   CG   109.84  3.000
 BZS  HB1  CB   CG   109.17  3.000
 BZS  HB2  CB   CA   108.66  3.000
 BZS  HB1  CB   CA   108.58  3.000
 BZS  CG   CB   CA   113.97  3.000
 BZS  CD2  CG   CD1  118.14  3.000
 BZS  CD2  CG   CB   121.14  3.000
 BZS  CD1  CG   CB   120.71  3.000
 BZS  HD1  CD1  CE1  119.55  3.000
 BZS  HD1  CD1  CG   119.32  3.000
 BZS  CE1  CD1  CG   121.12  3.000
 BZS  HD2  CD2  CE2  119.64  3.000
 BZS  HD2  CD2  CG   119.30  3.000
 BZS  CE2  CD2  CG   121.06  3.000
 BZS  HE1  CE1  CZ   120.09  3.000
 BZS  HE1  CE1  CD1  119.82  3.000
 BZS  CZ   CE1  CD1  120.10  3.000
 BZS  HE2  CE2  CZ   120.02  3.000
 BZS  HE2  CE2  CD2  119.79  3.000
 BZS  CZ   CE2  CD2  120.19  3.000
 BZS  HZ   CZ   CE2  120.34  3.000
 BZS  HZ   CZ   CE1  120.28  3.000
 BZS  CE2  CZ   CE1  119.38  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
 BZS  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 BZS  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 BZS  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 BZS  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 BZS  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 BZS  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 BZS  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 BZS  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 BZS  CONST_09  HE1  CE1  CD1  CG   180.00   0.0  0
 BZS  CONST_10  HE2  CE2  CD2  CG   180.00   0.0  0
 BZS  CONST_11  HD2  CD2  CG   CD1  180.00   0.0  0
 BZS  CONST_12  HZ   CZ   CE1  CD1  180.00   0.0  0
 BZS  CONST_13  HD1  CD1  CG   CD2  180.00   0.0  0
 BZS  Var_01    CD1  CG   CB   CA    89.31  30.0  2
 BZS  Var_02    O1   C1   C2   CA   -14.74  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
 BZS  chir_01  CA  C2  C  CB  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
 BZS  plan-1  CB   0.020
 BZS  plan-1  CG   0.020
 BZS  plan-1  CD1  0.020
 BZS  plan-1  CD2  0.020
 BZS  plan-1  CE1  0.020
 BZS  plan-1  CE2  0.020
 BZS  plan-1  CZ   0.020
 BZS  plan-1  HD1  0.020
 BZS  plan-1  HD2  0.020
 BZS  plan-1  HE1  0.020
 BZS  plan-1  HE2  0.020
 BZS  plan-1  HZ   0.020
 BZS  plan-2  C1   0.020
 BZS  plan-2  C2   0.020
 BZS  plan-2  O1   0.020
 BZS  plan-2  O2   0.020
 BZS  plan-3  CA   0.020
 BZS  plan-3  C    0.020
 BZS  plan-3  O3   0.020
 BZS  plan-3  O4   0.020

