# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 04:11:26 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: butyl 4-hydroxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOC(=O)c1ccc(O)cc1
#
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
 27K  27K  'butyl 4-hydroxybenzoate  '  ligand  28  14  .  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_27K
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
 27K  CAA  C  CH3   0  -0.661   5.9507   1.2329  -0.0343
 27K  CAH  C  CH2   0  -0.430   4.9551   0.0828  -0.0327
 27K  CAI  C  CH2   0  -0.458   3.5060   0.5580  -0.0035
 27K  CAJ  C  CH2   0  -0.157   2.5554  -0.6180   0.0083
 27K  OAK  O  O2    0  -0.466   1.2112  -0.1187   0.0200
 27K  CAL  C  C     0   0.596   0.2251  -1.0035   0.0326
 27K  OAB  O  O     0  -0.459   0.4067  -2.2000   0.0331
 27K  CAN  C  CR6   0  -0.112  -1.1121  -0.3760   0.0474
 27K  CAF  C  CR16  0  -0.241  -2.2349  -1.2023   0.0728
 27K  CAD  C  CR16  0  -0.371  -3.5098  -0.6714   0.0912
 27K  CAM  C  CR6   0   0.368  -3.6868   0.7124   0.0833
 27K  OAC  O  OH1   0  -0.618  -4.8979   1.2846   0.1023
 27K  CAE  C  CR16  0  -0.324  -2.5707   1.5500   0.0558
 27K  CAG  C  CR16  0  -0.256  -1.3005   1.0079   0.0387
 27K  H1   H  HCH3  0   0.230   6.9772   0.8659  -0.0507
 27K  H2   H  HCH3  0   0.219   5.8152   1.8741  -0.9069
 27K  H3   H  HCH3  0   0.219   5.8370   1.8567   0.8539
 27K  H4   H  HCH2  0   0.220   5.1139  -0.5410  -0.9172
 27K  H5   H  HCH2  0   0.220   5.1427  -0.5630   0.8303
 27K  H6   H  HCH2  0   0.229   3.3419   1.1797   0.8817
 27K  H7   H  HCH2  0   0.229   3.3096   1.1876  -0.8763
 27K  H8   H  HCH2  0   0.230   2.7059  -1.2451  -0.8741
 27K  H9   H  HCH2  0   0.231   2.7224  -1.2410   0.8907
 27K  H10  H  HCR6  0   0.266  -2.1147  -2.2773   0.0793
 27K  H11  H  HCR6  0   0.280  -4.3681  -1.3326   0.1124
 27K  H12  H  HOH1  0   0.480  -5.5914   0.6150   0.1271
 27K  H13  H  HCR6  0   0.273  -2.7053   2.6241   0.0492
 27K  H14  H  HCR6  0   0.264  -0.4539   1.6800   0.0192

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
 27K  CAA  CAH  single    1.521  0.020  1.521
 27K  CAH  CAI  single    1.525  0.020  1.525
 27K  CAI  CAJ  single    1.512  0.020  1.512
 27K  CAJ  OAK  single    1.434  0.020  1.434
 27K  OAK  CAL  single    1.325  0.020  1.325
 27K  OAB  CAL  double    1.210  0.020  1.210
 27K  CAL  CAN  single    1.477  0.020  1.477
 27K  CAN  CAF  aromatic  1.394  0.020  1.394
 27K  CAN  CAG  aromatic  1.397  0.020  1.397
 27K  CAF  CAD  aromatic  1.381  0.020  1.381
 27K  CAG  CAE  aromatic  1.381  0.020  1.381
 27K  CAD  CAM  aromatic  1.395  0.020  1.395
 27K  CAM  CAE  aromatic  1.396  0.020  1.396
 27K  CAM  OAC  single    1.340  0.020  1.340
 27K  CAA  H1   single    0.970  0.020  1.090
 27K  CAA  H2   single    0.970  0.020  1.090
 27K  CAA  H3   single    0.970  0.020  1.090
 27K  CAH  H4   single    0.970  0.020  1.090
 27K  CAH  H5   single    0.970  0.020  1.090
 27K  CAI  H6   single    0.970  0.020  1.090
 27K  CAI  H7   single    0.970  0.020  1.090
 27K  CAJ  H8   single    0.970  0.020  1.090
 27K  CAJ  H9   single    0.970  0.020  1.090
 27K  CAF  H10  single    0.930  0.020  1.080
 27K  CAD  H11  single    0.930  0.020  1.080
 27K  OAC  H12  single    0.850  0.020  0.980
 27K  CAE  H13  single    0.930  0.020  1.080
 27K  CAG  H14  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
 27K  H3   CAA  H2   107.58  3.000
 27K  H3   CAA  H1   107.62  3.000
 27K  H2   CAA  H1   107.61  3.000
 27K  H3   CAA  CAH  111.29  3.000
 27K  H2   CAA  CAH  111.33  3.000
 27K  H1   CAA  CAH  111.21  3.000
 27K  H5   CAH  H4   106.04  3.000
 27K  H5   CAH  CAI  109.37  3.000
 27K  H4   CAH  CAI  109.33  3.000
 27K  H5   CAH  CAA  109.57  3.000
 27K  H4   CAH  CAA  109.59  3.000
 27K  CAI  CAH  CAA  112.72  3.000
 27K  H7   CAI  H6   106.96  3.000
 27K  H7   CAI  CAJ  109.93  3.000
 27K  H6   CAI  CAJ  109.96  3.000
 27K  H7   CAI  CAH  109.54  3.000
 27K  H6   CAI  CAH  109.57  3.000
 27K  CAJ  CAI  CAH  110.80  3.000
 27K  H9   CAJ  H8   107.68  3.000
 27K  H9   CAJ  OAK  109.58  3.000
 27K  H8   CAJ  OAK  109.60  3.000
 27K  H9   CAJ  CAI  110.70  3.000
 27K  H8   CAJ  CAI  110.69  3.000
 27K  OAK  CAJ  CAI  108.58  3.000
 27K  CAL  OAK  CAJ  117.73  3.000
 27K  CAN  CAL  OAB  123.76  3.000
 27K  CAN  CAL  OAK  112.96  3.000
 27K  OAB  CAL  OAK  123.27  3.000
 27K  CAG  CAN  CAF  118.60  3.000
 27K  CAG  CAN  CAL  122.89  3.000
 27K  CAF  CAN  CAL  118.52  3.000
 27K  H10  CAF  CAD  118.97  3.000
 27K  H10  CAF  CAN  119.97  3.000
 27K  CAD  CAF  CAN  121.05  3.000
 27K  H11  CAD  CAM  120.32  3.000
 27K  H11  CAD  CAF  119.80  3.000
 27K  CAM  CAD  CAF  119.88  3.000
 27K  CAE  CAM  OAC  117.83  3.000
 27K  OAC  CAM  CAD  122.57  3.000
 27K  CAE  CAM  CAD  119.60  3.000
 27K  H12  OAC  CAM  110.73  3.000
 27K  H13  CAE  CAG  120.25  3.000
 27K  H13  CAE  CAM  119.74  3.000
 27K  CAG  CAE  CAM  120.01  3.000
 27K  H14  CAG  CAE  118.45  3.000
 27K  H14  CAG  CAN  120.69  3.000
 27K  CAE  CAG  CAN  120.86  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
 27K  CONST_01  CAM  CAD  CAF  CAN     0.00   0.0  0
 27K  CONST_02  CAM  CAE  CAG  CAN     0.00   0.0  0
 27K  CONST_03  CAE  CAG  CAN  CAF     0.00   0.0  0
 27K  CONST_04  CAE  CAM  CAD  CAF     0.00   0.0  0
 27K  CONST_05  CAG  CAN  CAF  CAD     0.00   0.0  0
 27K  CONST_06  CAG  CAE  CAM  CAD     0.00   0.0  0
 27K  CONST_07  CAD  CAF  CAN  CAL   180.00   0.0  0
 27K  CONST_08  CAE  CAG  CAN  CAL   180.00   0.0  0
 27K  CONST_09  OAC  CAM  CAD  CAF   180.00   0.0  0
 27K  CONST_10  CAG  CAE  CAM  OAC   180.00   0.0  0
 27K  CONST_11  H11  CAD  CAF  CAN   180.00   0.0  0
 27K  CONST_12  H13  CAE  CAG  CAN   180.00   0.0  0
 27K  CONST_13  H14  CAG  CAN  CAF   180.00   0.0  0
 27K  CONST_14  H10  CAF  CAD  CAM   180.00   0.0  0
 27K  Var_01    CAF  CAN  CAL  OAK  -179.48  30.0  2
 27K  Var_02    CAN  CAL  OAK  CAJ   179.85  30.0  3
 27K  Var_03    CAJ  CAI  CAH  CAA  -179.55  30.0  3
 27K  Var_04    OAK  CAJ  CAI  CAH  -179.34  30.0  3
 27K  Var_05    H1   CAA  CAH  CAI   179.74  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
 27K  plan-1  CAL  0.020
 27K  plan-1  CAN  0.020
 27K  plan-1  CAF  0.020
 27K  plan-1  CAD  0.020
 27K  plan-1  CAM  0.020
 27K  plan-1  OAC  0.020
 27K  plan-1  CAE  0.020
 27K  plan-1  CAG  0.020
 27K  plan-1  H10  0.020
 27K  plan-1  H11  0.020
 27K  plan-1  H13  0.020
 27K  plan-1  H14  0.020
 27K  plan-2  OAK  0.020
 27K  plan-2  CAL  0.020
 27K  plan-2  OAB  0.020
 27K  plan-2  CAN  0.020

