# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 23:48:24 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  26  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 PERFECT
;

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   0.541   1.2402   0.1301  -0.0770
 2PP  C2    C  CH1   0  -0.352  -0.2089  -0.2941  -0.0328
 2PP  C3    C  CH2   0  -0.407  -0.8441   0.1722   1.2807
 2PP  C4    C  CH2   0  -0.431  -0.2392  -0.4632   2.5270
 2PP  C5    C  CH3   0  -0.661  -0.9505  -0.0259   3.7999
 2PP  C1'   C  CH2   0  -0.407  -0.9524   0.2800  -1.2430
 2PP  C2'   C  CH2   0  -0.430  -0.4517  -0.2330  -2.5882
 2PP  C3'   C  CH3   0  -0.662  -1.2769   0.2997  -3.7512
 2PP  O1    O  O     0  -0.450   1.6059   1.2803  -0.0305
 2PP  O2    O  OH1   0  -0.589   2.0851  -0.8901  -0.1745
 2PP  H2    H  HCH1  0   0.252  -0.2614  -1.3861  -0.0779
 2PP  H31   H  HCH2  0   0.232  -1.9106  -0.0676   1.2371
 2PP  H32   H  HCH2  0   0.223  -0.7791   1.2624   1.3480
 2PP  H41   H  HCH2  0   0.221   0.8227  -0.2098   2.6052
 2PP  H42   H  HCH2  0   0.219  -0.2865  -1.5523   2.4352
 2PP  H51   H  HCH3  0   0.229  -0.5123  -0.4933   4.6820
 2PP  H52   H  HCH3  0   0.219  -0.8905   1.0557   3.9334
 2PP  H53   H  HCH3  0   0.219  -2.0078  -0.2951   3.7721
 2PP  H1'1  H  HCH2  0   0.232  -2.0100   0.0235  -1.1324
 2PP  H1'2  H  HCH2  0   0.223  -0.8991   1.3726  -1.2168
 2PP  H2'1  H  HCH2  0   0.220   0.5960   0.0469  -2.7346
 2PP  H2'2  H  HCH2  0   0.218  -0.4786  -1.3267  -2.5906
 2PP  H3'1  H  HCH3  0   0.230  -0.9178  -0.0881  -4.7048
 2PP  H3'2  H  HCH3  0   0.219  -2.3262   0.0158  -3.6524
 2PP  H3'3  H  HCH3  0   0.219  -1.2346   1.3893  -3.7997
 2PP  HO2   H  HOH1  0   0.476   2.9972  -0.5615  -0.2007

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  1.511  0.020  1.511
 2PP  C1   O1    double  1.208  0.020  1.208
 2PP  C1   O2    single  1.328  0.020  1.328
 2PP  C2   C3    single  1.532  0.020  1.532
 2PP  C2   C1'   single  1.532  0.020  1.532
 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  1.522  0.020  1.522
 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  1.522  0.020  1.522
 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
 2PP  O2   HO2   single  0.850  0.020  0.980

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    122.80  3.000
 2PP  O2    C1   C2    113.37  3.000
 2PP  O1    C1   C2    123.83  3.000
 2PP  H2    C2   C1'   108.55  3.000
 2PP  H2    C2   C3    108.62  3.000
 2PP  C1'   C2   C3    111.23  3.000
 2PP  H2    C2   C1    108.97  3.000
 2PP  C1'   C2   C1    109.71  3.000
 2PP  C3    C2   C1    109.72  3.000
 2PP  H32   C3   H31   106.19  3.000
 2PP  H32   C3   C4    109.97  3.000
 2PP  H31   C3   C4    109.15  3.000
 2PP  H32   C3   C2    109.36  3.000
 2PP  H31   C3   C2    107.66  3.000
 2PP  C4    C3   C2    114.19  3.000
 2PP  H42   C4   H41   106.17  3.000
 2PP  H42   C4   C5    109.62  3.000
 2PP  H41   C4   C5    109.09  3.000
 2PP  H42   C4   C3    109.23  3.000
 2PP  H41   C4   C3    110.30  3.000
 2PP  C5    C4   C3    112.25  3.000
 2PP  H53   C5   H52   107.50  3.000
 2PP  H53   C5   H51   107.72  3.000
 2PP  H52   C5   H51   107.69  3.000
 2PP  H53   C5   C4    111.13  3.000
 2PP  H52   C5   C4    111.17  3.000
 2PP  H51   C5   C4    111.45  3.000
 2PP  H1'2  C1'  H1'1  106.19  3.000
 2PP  H1'2  C1'  C2'   109.95  3.000
 2PP  H1'1  C1'  C2'   109.14  3.000
 2PP  H1'2  C1'  C2    109.36  3.000
 2PP  H1'1  C1'  C2    107.55  3.000
 2PP  C2'   C1'  C2    114.31  3.000
 2PP  H2'2  C2'  H2'1  106.20  3.000
 2PP  H2'2  C2'  C3'   109.56  3.000
 2PP  H2'1  C2'  C3'   109.10  3.000
 2PP  H2'2  C2'  C1'   109.29  3.000
 2PP  H2'1  C2'  C1'   110.27  3.000
 2PP  C3'   C2'  C1'   112.24  3.000
 2PP  H3'3  C3'  H3'2  107.52  3.000
 2PP  H3'3  C3'  H3'1  107.66  3.000
 2PP  H3'2  C3'  H3'1  107.66  3.000
 2PP  H3'3  C3'  C2'   111.23  3.000
 2PP  H3'2  C3'  C2'   111.15  3.000
 2PP  H3'1  C3'  C2'   111.42  3.000
 2PP  HO2   O2   C1    109.88  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  CONST_01  HO2   O2   C1   C2    180.00   0.0  0
 2PP  Var_01    C4    C3   C2   C1    -63.88  30.0  3
 2PP  Var_02    C2'   C1'  C2   C1     63.32  30.0  3
 2PP  Var_03    C5    C4   C3   C2   -176.97  30.0  3
 2PP  Var_04    C3'   C2'  C1'  C2    176.47  30.0  3
 2PP  Var_05    O1    C1   C2   C3    -60.49  30.0  2
 2PP  Var_06    H51   C5   C4   C3    179.59  30.0  3
 2PP  Var_07    H3'1  C3'  C2'  C1'  -179.07  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
 2PP  plan-1  HO2  0.020

