# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 07:37:52 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: (3R)-3-hydroxytetradecanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC[C@@H](O)CC=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
 BFC  BFC  (3R)-3-hydroxytetradecanal  ligand  44  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BFC
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
 BFC  C    C  C1    0   0.193  -11.9991   6.6837  -7.1244
 BFC  O    O  O     0  -0.382  -13.1739   6.4292  -7.2231
 BFC  CA   C  CH2   0  -0.574  -11.0798   6.1312  -6.0804
 BFC  CB   C  CH1   0   0.021   -9.8055   5.5833  -6.7239
 BFC  OB   O  OH1   0  -0.663  -10.1293   4.6476  -7.7339
 BFC  CC   C  CH2   0  -0.447   -8.8482   5.0210  -5.6809
 BFC  CD   C  CH2   0  -0.411   -7.5249   4.5390  -6.2603
 BFC  CE   C  CH2   0  -0.413   -6.5605   4.0341  -5.1936
 BFC  CF   C  CH2   0  -0.411   -5.2608   3.4950  -5.7766
 BFC  CG   C  CH2   0  -0.411   -4.2566   3.0465  -4.7214
 BFC  CH   C  CH2   0  -0.411   -3.0078   2.4149  -5.3237
 BFC  CI   C  CH2   0  -0.411   -1.9407   2.0622  -4.2947
 BFC  CJ   C  CH2   0  -0.411   -0.7279   1.3739  -4.9096
 BFC  CK   C  CH2   0  -0.406    0.3935   1.1103  -3.9133
 BFC  CL   C  CH2   0  -0.418    1.5913   0.3990  -4.5318
 BFC  CM   C  CH3   0  -0.663    2.7270   0.1800  -3.5422
 BFC  H    H  H     0   0.182  -11.5167   7.3879  -7.8284
 BFC  HA1  H  HCH2  0   0.274  -10.8157   6.9547  -5.4073
 BFC  HA2  H  HCH2  0   0.253  -11.5929   5.3682  -5.4884
 BFC  HB   H  HCH1  0   0.232   -9.3045   6.4054  -7.2472
 BFC  HOB  H  HOH1  0   0.444  -10.5115   3.8688  -7.3138
 BFC  HC1  H  HCH2  0   0.221   -9.3401   4.2012  -5.1433
 BFC  HC2  H  HCH2  0   0.226   -8.6601   5.7991  -4.9348
 BFC  HD1  H  HCH2  0   0.211   -7.0522   5.3582  -6.8134
 BFC  HD2  H  HCH2  0   0.214   -7.7065   3.7445  -6.9896
 BFC  HE1  H  HCH2  0   0.208   -6.3406   4.8438  -4.4892
 BFC  HE2  H  HCH2  0   0.208   -7.0464   3.2469  -4.6065
 BFC  HF1  H  HCH2  0   0.206   -5.4881   2.6560  -6.4436
 BFC  HF2  H  HCH2  0   0.206   -4.7971   4.2626  -6.4060
 BFC  HG1  H  HCH2  0   0.206   -3.9722   3.9069  -4.1054
 BFC  HG2  H  HCH2  0   0.206   -4.7333   2.3312  -4.0420
 BFC  HH1  H  HCH2  0   0.205   -2.5759   3.0970  -6.0644
 BFC  HH2  H  HCH2  0   0.206   -3.2942   1.5129  -5.8758
 BFC  HI1  H  HCH2  0   0.206   -2.3727   1.4170  -3.5218
 BFC  HI2  H  HCH2  0   0.205   -1.6190   2.9757  -3.7819
 BFC  HJ1  H  HCH2  0   0.206   -1.0424   0.4278  -5.3641
 BFC  HJ2  H  HCH2  0   0.205   -0.3418   1.9887  -5.7305
 BFC  HK1  H  HCH2  0   0.205    0.0108   0.5137  -3.0775
 BFC  HK2  H  HCH2  0   0.205    0.7225   2.0613  -3.4794
 BFC  HL1  H  HCH2  0   0.210    1.2683  -0.5638  -4.9394
 BFC  HL2  H  HCH2  0   0.209    1.9545   0.9809  -5.3847
 BFC  HM1  H  HCH3  0   0.215    2.3970  -0.4142  -2.6876
 BFC  HM2  H  HCH3  0   0.226    3.5659  -0.3440  -4.0016
 BFC  HM3  H  HCH3  0   0.216    3.1018   1.1296  -3.1556

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
 BFC  C   CA   single  1.497  0.020  1.497
 BFC  C   O    double  1.206  0.020  1.206
 BFC  C   H    single  0.930  0.020  1.080
 BFC  CA  CB   single  1.529  0.020  1.529
 BFC  CA  HA1  single  0.970  0.020  1.090
 BFC  CA  HA2  single  0.970  0.020  1.090
 BFC  CB  OB   single  1.414  0.020  1.414
 BFC  CB  CC   single  1.523  0.020  1.523
 BFC  CB  HB   single  0.970  0.020  1.090
 BFC  OB  HOB  single  0.850  0.020  0.980
 BFC  CC  CD   single  1.523  0.020  1.523
 BFC  CC  HC1  single  0.970  0.020  1.090
 BFC  CC  HC2  single  0.970  0.020  1.090
 BFC  CD  CE   single  1.524  0.020  1.524
 BFC  CD  HD1  single  0.970  0.020  1.090
 BFC  CD  HD2  single  0.970  0.020  1.090
 BFC  CE  CF   single  1.523  0.020  1.523
 BFC  CE  HE1  single  0.970  0.020  1.090
 BFC  CE  HE2  single  0.970  0.020  1.090
 BFC  CF  CG   single  1.524  0.020  1.524
 BFC  CF  HF1  single  0.970  0.020  1.090
 BFC  CF  HF2  single  0.970  0.020  1.090
 BFC  CG  CH   single  1.524  0.020  1.524
 BFC  CG  HG1  single  0.970  0.020  1.090
 BFC  CG  HG2  single  0.970  0.020  1.090
 BFC  CH  CI   single  1.524  0.020  1.524
 BFC  CH  HH1  single  0.970  0.020  1.090
 BFC  CH  HH2  single  0.970  0.020  1.090
 BFC  CI  CJ   single  1.524  0.020  1.524
 BFC  CI  HI1  single  0.970  0.020  1.090
 BFC  CI  HI2  single  0.970  0.020  1.090
 BFC  CJ  CK   single  1.523  0.020  1.523
 BFC  CJ  HJ1  single  0.970  0.020  1.090
 BFC  CJ  HJ2  single  0.970  0.020  1.090
 BFC  CK  CL   single  1.524  0.020  1.524
 BFC  CK  HK1  single  0.970  0.020  1.090
 BFC  CK  HK2  single  0.970  0.020  1.090
 BFC  CL  CM   single  1.522  0.020  1.522
 BFC  CL  HL1  single  0.970  0.020  1.090
 BFC  CL  HL2  single  0.970  0.020  1.090
 BFC  CM  HM1  single  0.970  0.020  1.090
 BFC  CM  HM2  single  0.970  0.020  1.090
 BFC  CM  HM3  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
 BFC  H    C   CA   114.26  3.000
 BFC  H    C   O    120.46  3.000
 BFC  CA   C   O    125.27  3.000
 BFC  HA2  CA  HA1  107.76  3.000
 BFC  HA2  CA  CB   111.65  3.000
 BFC  HA1  CA  CB   109.08  3.000
 BFC  HA2  CA  C    110.30  3.000
 BFC  HA1  CA  C    107.40  3.000
 BFC  CB   CA  C    110.52  3.000
 BFC  HB   CB  CC   108.46  3.000
 BFC  HB   CB  OB   105.06  3.000
 BFC  CC   CB  OB   112.87  3.000
 BFC  HB   CB  CA   108.25  3.000
 BFC  CC   CB  CA   111.58  3.000
 BFC  OB   CB  CA   110.29  3.000
 BFC  HOB  OB  CB   108.30  3.000
 BFC  HC2  CC  HC1  105.93  3.000
 BFC  HC2  CC  CD   109.58  3.000
 BFC  HC1  CC  CD   109.85  3.000
 BFC  HC2  CC  CB   108.21  3.000
 BFC  HC1  CC  CB   109.25  3.000
 BFC  CD   CC  CB   113.73  3.000
 BFC  HD2  CD  HD1  106.16  3.000
 BFC  HD2  CD  CE   109.33  3.000
 BFC  HD1  CD  CE   109.15  3.000
 BFC  HD2  CD  CC   109.84  3.000
 BFC  HD1  CD  CC   109.29  3.000
 BFC  CE   CD  CC   112.86  3.000
 BFC  HE2  CE  HE1  105.99  3.000
 BFC  HE2  CE  CF   109.22  3.000
 BFC  HE1  CE  CF   109.66  3.000
 BFC  HE2  CE  CD   109.42  3.000
 BFC  HE1  CE  CD   109.40  3.000
 BFC  CF   CE  CD   112.91  3.000
 BFC  HF2  CF  HF1  105.94  3.000
 BFC  HF2  CF  CG   108.97  3.000
 BFC  HF1  CF  CG   109.44  3.000
 BFC  HF2  CF  CE   109.45  3.000
 BFC  HF1  CF  CE   109.09  3.000
 BFC  CG   CF  CE   113.66  3.000
 BFC  HG2  CG  HG1  106.08  3.000
 BFC  HG2  CG  CH   109.33  3.000
 BFC  HG1  CG  CH   109.57  3.000
 BFC  HG2  CG  CF   109.56  3.000
 BFC  HG1  CG  CF   109.22  3.000
 BFC  CH   CG  CF   112.85  3.000
 BFC  HH2  CH  HH1  105.95  3.000
 BFC  HH2  CH  CI   109.44  3.000
 BFC  HH1  CH  CI   108.94  3.000
 BFC  HH2  CH  CG   109.04  3.000
 BFC  HH1  CH  CG   109.41  3.000
 BFC  CI   CH  CG   113.77  3.000
 BFC  HI2  CI  HI1  106.06  3.000
 BFC  HI2  CI  CJ   109.37  3.000
 BFC  HI1  CI  CJ   109.42  3.000
 BFC  HI2  CI  CH   109.19  3.000
 BFC  HI1  CI  CH   109.67  3.000
 BFC  CJ   CI  CH   112.91  3.000
 BFC  HJ2  CJ  HJ1  105.95  3.000
 BFC  HJ2  CJ  CK   109.13  3.000
 BFC  HJ1  CJ  CK   109.46  3.000
 BFC  HJ2  CJ  CI   109.22  3.000
 BFC  HJ1  CJ  CI   109.20  3.000
 BFC  CK   CJ  CI   113.59  3.000
 BFC  HK2  CK  HK1  105.98  3.000
 BFC  HK2  CK  CL   109.25  3.000
 BFC  HK1  CK  CL   109.25  3.000
 BFC  HK2  CK  CJ   109.26  3.000
 BFC  HK1  CK  CJ   109.64  3.000
 BFC  CL   CK  CJ   113.20  3.000
 BFC  HL2  CL  HL1  105.99  3.000
 BFC  HL2  CL  CM   109.60  3.000
 BFC  HL1  CL  CM   109.62  3.000
 BFC  HL2  CL  CK   109.20  3.000
 BFC  HL1  CL  CK   109.26  3.000
 BFC  CM   CL  CK   112.93  3.000
 BFC  HM3  CM  HM2  107.65  3.000
 BFC  HM3  CM  HM1  107.45  3.000
 BFC  HM2  CM  HM1  107.50  3.000
 BFC  HM3  CM  CL   111.17  3.000
 BFC  HM2  CM  CL   111.67  3.000
 BFC  HM1  CM  CL   111.20  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
 BFC  Var_01  CB   CA  C   O   130.77  30.0  3
 BFC  Var_02  CE   CD  CC  CB  177.63  30.0  3
 BFC  Var_03  CF   CE  CD  CC  177.47  30.0  3
 BFC  Var_04  CG   CF  CE  CD  177.25  30.0  3
 BFC  Var_05  CH   CG  CF  CE  175.69  30.0  3
 BFC  Var_06  CI   CH  CG  CF  175.29  30.0  3
 BFC  Var_07  CJ   CI  CH  CG  177.36  30.0  3
 BFC  Var_08  CK   CJ  CI  CH  175.58  30.0  3
 BFC  Var_09  CL   CK  CJ  CI  178.94  30.0  3
 BFC  Var_10  CM   CL  CK  CJ  178.09  30.0  3
 BFC  Var_11  HM1  CM  CL  CK   59.01  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
 BFC  chir_01  CB  CA  OB  CC  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
 BFC  plan-1  C   0.020
 BFC  plan-1  O   0.020
 BFC  plan-1  CA  0.020
 BFC  plan-1  H   0.020

