# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 14:50:32 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 4-phenylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCc1ccccc1
#
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
 CLT  CLT  '4-phenylbutanoic acid    '  ligand  23  12  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CLT
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
 CLT  CA    C  CH2    0  -0.585  -0.0313  -0.7517   2.3474
 CLT  CB1   C  CH2    0  -0.399  -0.0160  -0.1247   0.9635
 CLT  CG    C  CH2    0  -0.504  -0.0242  -1.1778  -0.1473
 CLT  CD    C  CR6    0   0.142  -0.0070  -0.5632  -1.5183
 CLT  CE1   C  CR16   0  -0.314   1.1973  -0.2601  -2.1513
 CLT  CE2   C  CR16   0  -0.315  -1.1944  -0.2362  -2.1709
 CLT  CZ1   C  CR16   0  -0.240   1.2170   0.3495  -3.3989
 CLT  CZ2   C  CR16   0  -0.240  -1.1815   0.3740  -3.4184
 CLT  CH    C  CR16   0  -0.276   0.0260   0.6706  -4.0377
 CLT  CB2   C  C      0   0.410  -0.0116   0.2300   3.5324
 CLT  OG1   O  O      0  -0.608   0.0793   1.4474   3.2804
 CLT  OG2   O  OC    -1  -0.634  -0.0834  -0.2861   4.6681
 CLT  HA1   H  HCH2   0   0.221   0.8250  -1.4291   2.4525
 CLT  HA2   H  HCH2   0   0.218  -0.9117  -1.3972   2.4490
 CLT  HB11  H  HCH2   0   0.212  -0.8806   0.5334   0.8403
 CLT  HB12  H  HCH2   0   0.212   0.8658   0.5116   0.8497
 CLT  HG1   H  HCH2   0   0.231   0.8416  -1.8354  -0.0262
 CLT  HG2   H  HCH2   0   0.231  -0.9095  -1.8111  -0.0378
 CLT  HE1   H  HCR6   0   0.243   2.1333  -0.5064  -1.6629
 CLT  HE2   H  HCR6   0   0.243  -2.1428  -0.4658  -1.6987
 CLT  HZ1   H  HCR6   0   0.251   2.1644   0.5694  -3.8746
 CLT  HZ2   H  HCR6   0   0.251  -2.1164   0.6135  -3.9091
 CLT  HH    H  HCR6   0   0.251   0.0388   1.1448  -5.0109

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
 CLT  CA   CB1   single    1.519  0.020  1.519
 CLT  CA   CB2   single    1.539  0.020  1.539
 CLT  CA   HA1   single    0.970  0.020  1.090
 CLT  CA   HA2   single    0.970  0.020  1.090
 CLT  CB1  CG    single    1.531  0.020  1.531
 CLT  CB1  HB11  single    0.970  0.020  1.090
 CLT  CB1  HB12  single    0.970  0.020  1.090
 CLT  CG   CD    single    1.503  0.020  1.503
 CLT  CG   HG1   single    0.970  0.020  1.090
 CLT  CG   HG2   single    0.970  0.020  1.090
 CLT  CD   CE1   aromatic  1.394  0.020  1.394
 CLT  CD   CE2   aromatic  1.394  0.020  1.394
 CLT  CE1  CZ1   aromatic  1.389  0.020  1.389
 CLT  CE1  HE1   single    0.930  0.020  1.080
 CLT  CE2  CZ2   aromatic  1.389  0.020  1.389
 CLT  CE2  HE2   single    0.930  0.020  1.080
 CLT  CZ1  CH    aromatic  1.389  0.020  1.389
 CLT  CZ1  HZ1   single    0.930  0.020  1.080
 CLT  CZ2  CH    aromatic  1.389  0.020  1.389
 CLT  CZ2  HZ2   single    0.930  0.020  1.080
 CLT  CH   HH    single    0.930  0.020  1.080
 CLT  CB2  OG1   deloc     1.247  0.020  1.247
 CLT  CB2  OG2   deloc     1.250  0.020  1.250

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
 CLT  HA2   CA   HA1   104.73  3.000
 CLT  HA2   CA   CB2   108.33  3.000
 CLT  HA1   CA   CB2   108.07  3.000
 CLT  HA2   CA   CB1   109.60  3.000
 CLT  HA1   CA   CB1   109.53  3.000
 CLT  CB2   CA   CB1   115.98  3.000
 CLT  HB12  CB1  HB11  106.00  3.000
 CLT  HB12  CB1  CG    109.22  3.000
 CLT  HB11  CB1  CG    109.15  3.000
 CLT  HB12  CB1  CA    110.06  3.000
 CLT  HB11  CB1  CA    110.06  3.000
 CLT  CG    CB1  CA    112.15  3.000
 CLT  HG2   CG   HG1   106.34  3.000
 CLT  HG2   CG   CD    109.72  3.000
 CLT  HG1   CG   CD    109.74  3.000
 CLT  HG2   CG   CB1   109.27  3.000
 CLT  HG1   CG   CB1   109.21  3.000
 CLT  CD    CG   CB1   112.38  3.000
 CLT  CE2   CD   CE1   118.19  3.000
 CLT  CE2   CD   CG    120.89  3.000
 CLT  CE1   CD   CG    120.88  3.000
 CLT  HE1   CE1  CZ1   119.49  3.000
 CLT  HE1   CE1  CD    119.47  3.000
 CLT  CZ1   CE1  CD    121.04  3.000
 CLT  HE2   CE2  CZ2   119.51  3.000
 CLT  HE2   CE2  CD    119.45  3.000
 CLT  CZ2   CE2  CD    121.04  3.000
 CLT  HZ1   CZ1  CH    120.08  3.000
 CLT  HZ1   CZ1  CE1   119.75  3.000
 CLT  CH    CZ1  CE1   120.17  3.000
 CLT  HZ2   CZ2  CH    120.09  3.000
 CLT  HZ2   CZ2  CE2   119.75  3.000
 CLT  CH    CZ2  CE2   120.16  3.000
 CLT  HH    CH   CZ2   120.30  3.000
 CLT  HH    CH   CZ1   120.30  3.000
 CLT  CZ2   CH   CZ1   119.40  3.000
 CLT  OG2   CB2  OG1   126.25  3.000
 CLT  OG2   CB2  CA    115.83  3.000
 CLT  OG1   CB2  CA    117.92  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
 CLT  CONST_01  CH   CZ1  CE1  CD      0.00   0.0  0
 CLT  CONST_02  CH   CZ2  CE2  CD      0.00   0.0  0
 CLT  CONST_03  CZ2  CE2  CD   CE1     0.00   0.0  0
 CLT  CONST_04  CZ2  CH   CZ1  CE1     0.00   0.0  0
 CLT  CONST_05  CZ1  CE1  CD   CE2     0.00   0.0  0
 CLT  CONST_06  CZ1  CH   CZ2  CE2     0.00   0.0  0
 CLT  CONST_07  CZ1  CE1  CD   CG    180.00   0.0  0
 CLT  CONST_08  CZ2  CE2  CD   CG    180.00   0.0  0
 CLT  CONST_09  HZ1  CZ1  CE1  CD    180.00   0.0  0
 CLT  CONST_10  HZ2  CZ2  CE2  CD    180.00   0.0  0
 CLT  CONST_11  HE2  CE2  CD   CE1   180.00   0.0  0
 CLT  CONST_12  HH   CH   CZ1  CE1   180.00   0.0  0
 CLT  CONST_13  HE1  CE1  CD   CE2   180.00   0.0  0
 CLT  Var_01    CE1  CD   CG   CB1    88.55  30.0  2
 CLT  Var_02    CD   CG   CB1  CA   -179.91  30.0  3
 CLT  Var_03    OG1  CB2  CA   CB1    -3.34  30.0  3
 CLT  Var_04    CB2  CA   CB1  CG    179.47  30.0  2

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
 CLT  plan-1  CG   0.020
 CLT  plan-1  CD   0.020
 CLT  plan-1  CE1  0.020
 CLT  plan-1  CE2  0.020
 CLT  plan-1  CZ1  0.020
 CLT  plan-1  CZ2  0.020
 CLT  plan-1  CH   0.020
 CLT  plan-1  HE1  0.020
 CLT  plan-1  HE2  0.020
 CLT  plan-1  HZ1  0.020
 CLT  plan-1  HZ2  0.020
 CLT  plan-1  HH   0.020
 CLT  plan-2  CA   0.020
 CLT  plan-2  CB2  0.020
 CLT  plan-2  OG1  0.020
 CLT  plan-2  OG2  0.020

