# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 09:32:07 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-propylpentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(CCC)C(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
 2PP  2PP  '2-propylpentanoic acid   '  ligand  25  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2PP
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
 2PP  C1    C  C      0   0.406   1.2934   0.0122  -0.0211
 2PP  C2    C  CH1    0  -0.317  -0.2071  -0.3354   0.0066
 2PP  C3    C  CH2    0  -0.396  -0.8556   0.1503   1.3028
 2PP  C4    C  CH2    0  -0.424  -0.2780  -0.4759   2.5664
 2PP  C5    C  CH3    0  -0.661  -0.9916  -0.0116   3.8291
 2PP  C1'   C  CH2    0  -0.396  -0.9235   0.2628  -1.2042
 2PP  C2'   C  CH2    0  -0.424  -0.4211  -0.2499  -2.5485
 2PP  C3'   C  CH3    0  -0.662  -1.2086   0.3163  -3.7224
 2PP  O1    O  O      0  -0.622   1.5813   1.2271   0.0393
 2PP  O2    O  OC    -1  -0.622   2.1085  -0.9299  -0.1024
 2PP  H2    H  HCH1   0   0.181  -0.3119  -1.4266  -0.0402
 2PP  H31   H  HCH2   0   0.200  -1.9308  -0.0607   1.2631
 2PP  H32   H  HCH2   0   0.199  -0.7641   1.2399   1.3621
 2PP  H41   H  HCH2   0   0.213   0.7870  -0.2391   2.6457
 2PP  H42   H  HCH2   0   0.205  -0.3411  -1.5661   2.4913
 2PP  H51   H  HCH3   0   0.224  -0.5698  -0.4729   4.7230
 2PP  H52   H  HCH3   0   0.214  -0.9162   1.0710   3.9492
 2PP  H53   H  HCH3   0   0.214  -2.0537  -0.2626   3.7969
 2PP  H1'1  H  HCH2   0   0.200  -1.9959   0.0506  -1.1226
 2PP  H1'2  H  HCH2   0   0.199  -0.8280   1.3530  -1.1717
 2PP  H2'1  H  HCH2   0   0.214   0.6370  -0.0003  -2.6691
 2PP  H2'2  H  HCH2   0   0.205  -0.4779  -1.3431  -2.5639
 2PP  H3'1  H  HCH3   0   0.224  -0.8449  -0.0703  -4.6753
 2PP  H3'2  H  HCH3   0   0.214  -2.2679   0.0628  -3.6459
 2PP  H3'3  H  HCH3   0   0.214  -1.1354   1.4051  -3.7584

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
 2PP  C1   C2    single  1.541  0.020  1.541
 2PP  C1   O1    deloc   1.250  0.020  1.250
 2PP  C1   O2    deloc   1.248  0.020  1.248
 2PP  C2   C3    single  1.529  0.020  1.529
 2PP  C2   C1'   single  1.529  0.020  1.529
 2PP  C2   H2    single  0.970  0.020  1.090
 2PP  C3   C4    single  1.524  0.020  1.524
 2PP  C3   H31   single  0.970  0.020  1.090
 2PP  C3   H32   single  0.970  0.020  1.090
 2PP  C4   C5    single  1.523  0.020  1.523
 2PP  C4   H41   single  0.970  0.020  1.090
 2PP  C4   H42   single  0.970  0.020  1.090
 2PP  C5   H51   single  0.970  0.020  1.090
 2PP  C5   H52   single  0.970  0.020  1.090
 2PP  C5   H53   single  0.970  0.020  1.090
 2PP  C1'  C2'   single  1.524  0.020  1.524
 2PP  C1'  H1'1  single  0.970  0.020  1.090
 2PP  C1'  H1'2  single  0.970  0.020  1.090
 2PP  C2'  C3'   single  1.523  0.020  1.523
 2PP  C2'  H2'1  single  0.970  0.020  1.090
 2PP  C2'  H2'2  single  0.970  0.020  1.090
 2PP  C3'  H3'1  single  0.970  0.020  1.090
 2PP  C3'  H3'2  single  0.970  0.020  1.090
 2PP  C3'  H3'3  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
 2PP  O2    C1   O1    125.89  3.000
 2PP  O2    C1   C2    117.83  3.000
 2PP  O1    C1   C2    116.28  3.000
 2PP  H2    C2   C1'   108.10  3.000
 2PP  H2    C2   C3    108.16  3.000
 2PP  C1'   C2   C3    110.39  3.000
 2PP  H2    C2   C1    108.46  3.000
 2PP  C1'   C2   C1    110.73  3.000
 2PP  C3    C2   C1    110.90  3.000
 2PP  H32   C3   H31   105.99  3.000
 2PP  H32   C3   C4    109.41  3.000
 2PP  H31   C3   C4    108.82  3.000
 2PP  H32   C3   C2    109.07  3.000
 2PP  H31   C3   C2    108.91  3.000
 2PP  C4    C3   C2    114.31  3.000
 2PP  H42   C4   H41   106.07  3.000
 2PP  H42   C4   C5    109.48  3.000
 2PP  H41   C4   C5    109.28  3.000
 2PP  H42   C4   C3    109.30  3.000
 2PP  H41   C4   C3    109.88  3.000
 2PP  C5    C4   C3    112.62  3.000
 2PP  H53   C5   H52   107.36  3.000
 2PP  H53   C5   H51   107.64  3.000
 2PP  H52   C5   H51   107.61  3.000
 2PP  H53   C5   C4    111.18  3.000
 2PP  H52   C5   C4    111.17  3.000
 2PP  H51   C5   C4    111.68  3.000
 2PP  H1'2  C1'  H1'1  106.01  3.000
 2PP  H1'2  C1'  C2'   109.42  3.000
 2PP  H1'1  C1'  C2'   108.85  3.000
 2PP  H1'2  C1'  C2    108.99  3.000
 2PP  H1'1  C1'  C2    108.89  3.000
 2PP  C2'   C1'  C2    114.36  3.000
 2PP  H2'2  C2'  H2'1  106.05  3.000
 2PP  H2'2  C2'  C3'   109.49  3.000
 2PP  H2'1  C2'  C3'   109.30  3.000
 2PP  H2'2  C2'  C1'   109.35  3.000
 2PP  H2'1  C2'  C1'   109.84  3.000
 2PP  C3'   C2'  C1'   112.61  3.000
 2PP  H3'3  C3'  H3'2  107.39  3.000
 2PP  H3'3  C3'  H3'1  107.59  3.000
 2PP  H3'2  C3'  H3'1  107.60  3.000
 2PP  H3'3  C3'  C2'   111.19  3.000
 2PP  H3'2  C3'  C2'   111.19  3.000
 2PP  H3'1  C3'  C2'   111.67  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
 2PP  Var_01  C4    C3   C2   C1    -61.33  30.0  3
 2PP  Var_02  C2'   C1'  C2   C1     61.46  30.0  3
 2PP  Var_03  C5    C4   C3   C2   -177.49  30.0  3
 2PP  Var_04  C3'   C2'  C1'  C2    177.04  30.0  3
 2PP  Var_05  O1    C1   C2   C3    -60.69  30.0  2
 2PP  Var_06  H51   C5   C4   C3    179.69  30.0  3
 2PP  Var_07  H3'1  C3'  C2'  C1'  -179.27  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
 2PP  plan-1  C1  0.020
 2PP  plan-1  C2  0.020
 2PP  plan-1  O1  0.020
 2PP  plan-1  O2  0.020

