# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 09:13:25 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: pentadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCC(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
 F15  F15  'pentadecanoic acid       '  ligand  46  17  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F15
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
 F15  C1   C  C      0   0.410  -0.1381   0.0685  -7.8126
 F15  O2   O  OC    -1  -0.635   0.5622   0.2090  -8.8386
 F15  O3   O  O      0  -0.610  -1.3784  -0.0558  -7.7813
 F15  C4   C  CH2    0  -0.581   0.6235   0.0423  -6.4757
 F15  C5   C  CH2    0  -0.402  -0.2308  -0.0121  -5.2200
 F15  C6   C  CH2    0  -0.410  -0.2552  -0.0388  -2.6757
 F15  C7   C  CH2    0  -0.411   0.5651  -0.0306  -1.3918
 F15  C8   C  CH2    0  -0.409   0.5961  -0.0120  -3.9393
 F15  C9   C  CH2    0  -0.412  -0.2912  -0.0380  -0.1313
 F15  C10  C  CH2    0  -0.412   0.5258  -0.0252   1.1548
 F15  C11  C  CH2    0  -0.412  -0.3347  -0.0248   2.4124
 F15  C12  C  CH2    0  -0.412   0.4781  -0.0089   3.7011
 F15  C13  C  CH2    0  -0.411  -0.3866  -0.0035   4.9559
 F15  C2   C  CH2    0  -0.412   0.4218   0.0170   6.2472
 F15  C3   C  CH2    0  -0.406  -0.4473   0.0210   7.4988
 F15  C14  C  CH2    0  -0.419   0.3551   0.0421   8.7943
 F15  C15  C  CH3    0  -0.662  -0.5297   0.0472  10.0335
 F15  H22  H  HCH2   0   0.213   1.2789   0.9203  -6.4371
 F15  H23  H  HCH2   0   0.217   1.3068  -0.8161  -6.4918
 F15  H24  H  HCH2   0   0.200  -0.8641  -0.9042  -5.2397
 F15  H25  H  HCH2   0   0.199  -0.9167   0.8407  -5.2030
 F15  H26  H  HCH2   0   0.204  -0.9312   0.8239  -2.6779
 F15  H1   H  HCH2   0   0.204  -0.8987  -0.9260  -2.6900
 F15  H27  H  HCH2   0   0.205   1.2154   0.8516  -1.3827
 F15  H2   H  HCH2   0   0.205   1.2337  -0.8991  -1.3816
 F15  H28  H  HCH2   0   0.201   1.2407   0.8747  -3.9208
 F15  H29  H  HCH2   0   0.202   1.2727  -0.8746  -3.9398
 F15  H30  H  HCH2   0   0.206  -0.9408  -0.9207  -0.1395
 F15  H31  H  HCH2   0   0.205  -0.9605   0.8298  -0.1439
 F15  H33  H  HCH2   0   0.206   1.1781   0.8555   1.1615
 F15  H5   H  HCH2   0   0.206   1.1921  -0.8952   1.1706
 F15  H34  H  HCH2   0   0.206  -0.9864  -0.9059   2.4057
 F15  H6   H  HCH2   0   0.206  -1.0019   0.8444   2.3941
 F15  H36  H  HCH2   0   0.206   1.1322   0.8704   3.7072
 F15  H37  H  HCH2   0   0.206   1.1429  -0.8800   3.7223
 F15  H3   H  HCH2   0   0.206  -1.0383  -0.8847   4.9501
 F15  H4   H  HCH2   0   0.206  -1.0540   0.8655   4.9316
 F15  H7   H  HCH2   0   0.206   1.0731   0.8984   6.2546
 F15  H8   H  HCH2   0   0.206   1.0892  -0.8520   6.2717
 F15  H9   H  HCH2   0   0.205  -1.0980  -0.8610   7.4913
 F15  H10  H  HCH2   0   0.205  -1.1160   0.8891   7.4732
 F15  H11  H  HCH2   0   0.210   1.0056   0.9224   8.8030
 F15  H12  H  HCH2   0   0.210   1.0208  -0.8264   8.8214
 F15  H13  H  HCH3   0   0.225   0.0594   0.0601  10.9513
 F15  H14  H  HCH3   0   0.215  -1.1813   0.9229  10.0469
 F15  H15  H  HCH3   0   0.215  -1.1680  -0.8381  10.0633

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
 F15  C1   O2   deloc   1.250  0.020  1.250
 F15  C1   O3   deloc   1.247  0.020  1.247
 F15  C1   C4   single  1.539  0.020  1.539
 F15  C4   C5   single  1.520  0.020  1.520
 F15  C4   H22  single  0.970  0.020  1.090
 F15  C4   H23  single  0.970  0.020  1.090
 F15  C5   C8   single  1.524  0.020  1.524
 F15  C5   H24  single  0.970  0.020  1.090
 F15  C5   H25  single  0.970  0.020  1.090
 F15  C6   C7   single  1.524  0.020  1.524
 F15  C6   C8   single  1.524  0.020  1.524
 F15  C6   H26  single  0.970  0.020  1.090
 F15  C6   H1   single  0.970  0.020  1.090
 F15  C7   C9   single  1.524  0.020  1.524
 F15  C7   H27  single  0.970  0.020  1.090
 F15  C7   H2   single  0.970  0.020  1.090
 F15  C8   H28  single  0.970  0.020  1.090
 F15  C8   H29  single  0.970  0.020  1.090
 F15  C9   C10  single  1.524  0.020  1.524
 F15  C9   H30  single  0.970  0.020  1.090
 F15  C9   H31  single  0.970  0.020  1.090
 F15  C10  C11  single  1.524  0.020  1.524
 F15  C10  H33  single  0.970  0.020  1.090
 F15  C10  H5   single  0.970  0.020  1.090
 F15  C11  C12  single  1.524  0.020  1.524
 F15  C11  H34  single  0.970  0.020  1.090
 F15  C11  H6   single  0.970  0.020  1.090
 F15  C12  C13  single  1.524  0.020  1.524
 F15  C12  H36  single  0.970  0.020  1.090
 F15  C12  H37  single  0.970  0.020  1.090
 F15  C13  C2   single  1.524  0.020  1.524
 F15  C13  H3   single  0.970  0.020  1.090
 F15  C13  H4   single  0.970  0.020  1.090
 F15  C2   C3   single  1.524  0.020  1.524
 F15  C2   H7   single  0.970  0.020  1.090
 F15  C2   H8   single  0.970  0.020  1.090
 F15  C3   C14  single  1.524  0.020  1.524
 F15  C3   H9   single  0.970  0.020  1.090
 F15  C3   H10  single  0.970  0.020  1.090
 F15  C14  C15  single  1.523  0.020  1.523
 F15  C14  H11  single  0.970  0.020  1.090
 F15  C14  H12  single  0.970  0.020  1.090
 F15  C15  H13  single  0.970  0.020  1.090
 F15  C15  H14  single  0.970  0.020  1.090
 F15  C15  H15  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
 F15  C4   C1   O3   117.95  3.000
 F15  C4   C1   O2   115.96  3.000
 F15  O3   C1   O2   126.09  3.000
 F15  H23  C4   H22  104.76  3.000
 F15  H23  C4   C5   109.53  3.000
 F15  H22  C4   C5   109.61  3.000
 F15  H23  C4   C1   107.99  3.000
 F15  H22  C4   C1   108.23  3.000
 F15  C5   C4   C1   116.12  3.000
 F15  H25  C5   H24  105.83  3.000
 F15  H25  C5   C8   109.08  3.000
 F15  H24  C5   C8   109.21  3.000
 F15  H25  C5   C4   109.71  3.000
 F15  H24  C5   C4   109.85  3.000
 F15  C8   C5   C4   112.91  3.000
 F15  H1   C6   H26  105.96  3.000
 F15  H1   C6   C8   109.36  3.000
 F15  H26  C6   C8   109.21  3.000
 F15  H1   C6   C7   109.36  3.000
 F15  H26  C6   C7   109.24  3.000
 F15  C8   C6   C7   113.45  3.000
 F15  H2   C7   H27  106.01  3.000
 F15  H2   C7   C9   109.34  3.000
 F15  H27  C7   C9   109.29  3.000
 F15  H2   C7   C6   109.39  3.000
 F15  H27  C7   C6   109.32  3.000
 F15  C9   C7   C6   113.23  3.000
 F15  H29  C8   H28  105.87  3.000
 F15  H29  C8   C6   109.35  3.000
 F15  H28  C8   C6   109.19  3.000
 F15  H29  C8   C5   109.53  3.000
 F15  H28  C8   C5   109.46  3.000
 F15  C6   C8   C5   113.18  3.000
 F15  H31  C9   H30  106.01  3.000
 F15  H31  C9   C10  109.30  3.000
 F15  H30  C9   C10  109.33  3.000
 F15  H31  C9   C7   109.26  3.000
 F15  H30  C9   C7   109.31  3.000
 F15  C10  C9   C7   113.38  3.000
 F15  H5   C10  H33  106.02  3.000
 F15  H5   C10  C11  109.36  3.000
 F15  H33  C10  C11  109.32  3.000
 F15  H5   C10  C9   109.36  3.000
 F15  H33  C10  C9   109.34  3.000
 F15  C11  C10  C9   113.19  3.000
 F15  H6   C11  H34  105.99  3.000
 F15  H6   C11  C12  109.31  3.000
 F15  H34  C11  C12  109.32  3.000
 F15  H6   C11  C10  109.28  3.000
 F15  H34  C11  C10  109.30  3.000
 F15  C12  C11  C10  113.38  3.000
 F15  H37  C12  H36  106.00  3.000
 F15  H37  C12  C13  109.34  3.000
 F15  H36  C12  C13  109.34  3.000
 F15  H37  C12  C11  109.37  3.000
 F15  H36  C12  C11  109.35  3.000
 F15  C13  C12  C11  113.19  3.000
 F15  H4   C13  H3   105.98  3.000
 F15  H4   C13  C2   109.34  3.000
 F15  H3   C13  C2   109.32  3.000
 F15  H4   C13  C12  109.28  3.000
 F15  H3   C13  C12  109.28  3.000
 F15  C2   C13  C12  113.38  3.000
 F15  H8   C2   H7   106.00  3.000
 F15  H8   C2   C3   109.33  3.000
 F15  H7   C2   C3   109.35  3.000
 F15  H8   C2   C13  109.35  3.000
 F15  H7   C2   C13  109.38  3.000
 F15  C3   C2   C13  113.17  3.000
 F15  H10  C3   H9   105.96  3.000
 F15  H10  C3   C14  109.27  3.000
 F15  H9   C3   C14  109.24  3.000
 F15  H10  C3   C2   109.32  3.000
 F15  H9   C3   C2   109.32  3.000
 F15  C14  C3   C2   113.45  3.000
 F15  H12  C14  H11  106.05  3.000
 F15  H12  C14  C15  109.63  3.000
 F15  H11  C14  C15  109.64  3.000
 F15  H12  C14  C3   109.28  3.000
 F15  H11  C14  C3   109.32  3.000
 F15  C15  C14  C3   112.70  3.000
 F15  H15  C15  H14  107.53  3.000
 F15  H15  C15  H13  107.60  3.000
 F15  H14  C15  H13  107.61  3.000
 F15  H15  C15  C14  111.05  3.000
 F15  H14  C15  C14  111.07  3.000
 F15  H13  C15  C14  111.78  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
 F15  Var_01  C8   C5   C4   C1   -179.05  30.0  3
 F15  Var_02  C5   C4   C1   O2    175.10  30.0  3
 F15  Var_03  C6   C8   C5   C4    178.87  30.0  3
 F15  Var_04  C7   C6   C8   C5   -179.66  30.0  1
 F15  Var_05  C10  C9   C7   C6   -179.81  30.0  3
 F15  Var_06  C11  C10  C9   C7    179.68  30.0  3
 F15  Var_07  C9   C7   C6   C8    179.20  30.0  3
 F15  Var_08  C12  C11  C10  C9   -179.87  30.0  3
 F15  Var_09  C13  C12  C11  C10   179.79  30.0  3
 F15  Var_10  C2   C13  C12  C11  -179.81  30.0  3
 F15  Var_11  C3   C2   C13  C12  -179.94  30.0  3
 F15  Var_12  C14  C3   C2   C13  -179.98  30.0  3
 F15  Var_13  C15  C14  C3   C2    179.95  30.0  3
 F15  Var_14  H13  C15  C14  C3    179.88  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
 F15  plan-1  C1  0.020
 F15  plan-1  O2  0.020
 F15  plan-1  O3  0.020
 F15  plan-1  C4  0.020

