# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 00:37:15 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: heptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC(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
 SHV  SHV  'heptanoic acid           '  ligand  23  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SHV
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
 SHV  C1   C  C     0   0.549  -2.8035   0.1086  -0.0005
 SHV  O1   O  OH1   0  -0.599  -3.8481  -0.7146  -0.0508
 SHV  O2   O  O     0  -0.446  -2.9178   1.3085   0.0404
 SHV  C2   C  CH2   0  -0.580  -1.5013  -0.6421   0.0029
 SHV  C3   C  CH2   0  -0.418  -0.2719   0.2518   0.0058
 SHV  C4   C  CH2   0  -0.414   1.0175  -0.5601   0.0069
 SHV  C5   C  CH2   0  -0.407   2.2658   0.3121   0.0114
 SHV  C6   C  CH2   0  -0.419   3.5614  -0.4903   0.0124
 SHV  C7   C  CH3   0  -0.663   4.8004   0.3947   0.0163
 SHV  HO1  H  HOH1  0   0.478  -4.6715  -0.2040  -0.0438
 SHV  H21  H  HCH2  0   0.276  -1.4956  -1.3022   0.8768
 SHV  H22  H  HCH2  0   0.274  -1.4887  -1.3099  -0.8645
 SHV  H31  H  HCH2  0   0.225  -0.2872   0.9072  -0.8696
 SHV  H32  H  HCH2  0   0.224  -0.2893   0.9053   0.8824
 SHV  H41  H  HCH2  0   0.212   1.0323  -1.2216   0.8804
 SHV  H42  H  HCH2  0   0.212   1.0371  -1.2167  -0.8702
 SHV  H51  H  HCH2  0   0.208   2.2507   0.9732  -0.8624
 SHV  H52  H  HCH2  0   0.208   2.2474   0.9694   0.8882
 SHV  H61  H  HCH2  0   0.211   3.5783  -1.1503   0.8854
 SHV  H62  H  HCH2  0   0.211   3.5814  -1.1464  -0.8636
 SHV  H71  H  HCH3  0   0.226   5.7179  -0.1951   0.0168
 SHV  H72  H  HCH3  0   0.216   4.8236   1.0416  -0.8627
 SHV  H73  H  HCH3  0   0.216   4.8203   1.0375   0.8985

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
 SHV  C1  O1   single  1.331  0.020  1.331
 SHV  C1  O2   double  1.206  0.020  1.206
 SHV  C1  C2   single  1.503  0.020  1.503
 SHV  O1  HO1  single  0.850  0.020  0.980
 SHV  C2  C3   single  1.520  0.020  1.520
 SHV  C2  H21  single  0.970  0.020  1.090
 SHV  C2  H22  single  0.970  0.020  1.090
 SHV  C3  C4   single  1.524  0.020  1.524
 SHV  C3  H31  single  0.970  0.020  1.090
 SHV  C3  H32  single  0.970  0.020  1.090
 SHV  C4  C5   single  1.523  0.020  1.523
 SHV  C4  H41  single  0.970  0.020  1.090
 SHV  C4  H42  single  0.970  0.020  1.090
 SHV  C5  C6   single  1.524  0.020  1.524
 SHV  C5  H51  single  0.970  0.020  1.090
 SHV  C5  H52  single  0.970  0.020  1.090
 SHV  C6  C7   single  1.523  0.020  1.523
 SHV  C6  H61  single  0.970  0.020  1.090
 SHV  C6  H62  single  0.970  0.020  1.090
 SHV  C7  H71  single  0.970  0.020  1.090
 SHV  C7  H72  single  0.970  0.020  1.090
 SHV  C7  H73  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
 SHV  C2   C1  O2   125.37  3.000
 SHV  C2   C1  O1   111.79  3.000
 SHV  O2   C1  O1   122.84  3.000
 SHV  HO1  O1  C1   109.92  3.000
 SHV  H22  C2  H21  105.34  3.000
 SHV  H22  C2  C3   110.55  3.000
 SHV  H21  C2  C3   110.41  3.000
 SHV  H22  C2  C1   108.23  3.000
 SHV  H21  C2  C1   107.89  3.000
 SHV  C3   C2  C1   114.02  3.000
 SHV  H32  C3  H31  106.46  3.000
 SHV  H32  C3  C4   109.34  3.000
 SHV  H31  C3  C4   109.37  3.000
 SHV  H32  C3  C2   109.88  3.000
 SHV  H31  C3  C2   109.85  3.000
 SHV  C4   C3  C2   111.78  3.000
 SHV  H42  C4  H41  106.03  3.000
 SHV  H42  C4  C5   109.32  3.000
 SHV  H41  C4  C5   109.41  3.000
 SHV  H42  C4  C3   109.50  3.000
 SHV  H41  C4  C3   109.49  3.000
 SHV  C5   C4  C3   112.86  3.000
 SHV  H52  C5  H51  106.01  3.000
 SHV  H52  C5  C6   109.24  3.000
 SHV  H51  C5  C6   109.26  3.000
 SHV  H52  C5  C4   109.40  3.000
 SHV  H51  C5  C4   109.38  3.000
 SHV  C6   C5  C4   113.28  3.000
 SHV  H62  C6  H61  106.06  3.000
 SHV  H62  C6  C7   109.61  3.000
 SHV  H61  C6  C7   109.62  3.000
 SHV  H62  C6  C5   109.31  3.000
 SHV  H61  C6  C5   109.33  3.000
 SHV  C7   C6  C5   112.69  3.000
 SHV  H73  C7  H72  107.54  3.000
 SHV  H73  C7  H71  107.62  3.000
 SHV  H72  C7  H71  107.64  3.000
 SHV  H73  C7  C6   111.05  3.000
 SHV  H72  C7  C6   111.07  3.000
 SHV  H71  C7  C6   111.73  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
 SHV  CONST_01  HO1  O1  C1  O2     0.00   0.0  0
 SHV  Var_01    C4   C3  C2  C1  -179.91  30.0  3
 SHV  Var_02    C3   C2  C1  O1   177.78  30.0  3
 SHV  Var_03    C5   C4  C3  C2  -179.94  30.0  3
 SHV  Var_04    C6   C5  C4  C3  -179.99  30.0  3
 SHV  Var_05    C7   C6  C5  C4   179.98  30.0  3
 SHV  Var_06    H71  C7  C6  C5  -179.99  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
 SHV  plan-1  C1   0.020
 SHV  plan-1  O1   0.020
 SHV  plan-1  O2   0.020
 SHV  plan-1  C2   0.020
 SHV  plan-1  HO1  0.020

