# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 06:25:34 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 2,2-dimethylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)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
 PIV  PIV  '2,2-dimethylpropanoic acid'  L-peptide  17  7  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PIV
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
 PIV  CT   C  CT    0  -0.233  -0.0395   0.0123   0.6427
 PIV  C1   C  CH3   0  -0.632   1.3229   0.0199   1.3287
 PIV  C2   C  CH3   0  -0.638  -0.8208  -1.2405   1.0614
 PIV  C3   C  CH3   0  -0.639  -0.8253   1.2688   1.0443
 PIV  C    C  C     0   0.583   0.1455   0.0120  -0.8649
 PIV  O1   O  O     0  -0.441   1.2070   0.0617  -1.4368
 PIV  O2   O  OH1   0  -0.595  -1.0117  -0.0439  -1.5170
 PIV  H11  H  HCH3  0   0.230   1.1802   0.0187   2.4102
 PIV  H12  H  HCH3  0   0.232   1.9148  -0.8591   1.0721
 PIV  H13  H  HCH3  0   0.232   1.9050   0.9053   1.0723
 PIV  H21  H  HCH3  0   0.236  -0.3234  -2.1545   0.7325
 PIV  H22  H  HCH3  0   0.236  -0.8896  -1.2760   2.1495
 PIV  H23  H  HCH3  0   0.239  -1.8355  -1.2426   0.6650
 PIV  H31  H  HCH3  0   0.237  -0.3273   2.1799   0.7084
 PIV  H32  H  HCH3  0   0.239  -1.8380   1.2644   0.6426
 PIV  H33  H  HCH3  0   0.237  -0.8991   1.3162   2.1318
 PIV  HO2  H  HOH1  0   0.477  -0.8500  -0.0340  -2.4719

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
 PIV  CT  C1   single  1.525  0.020  1.525
 PIV  CT  C2   single  1.535  0.020  1.535
 PIV  CT  C3   single  1.535  0.020  1.535
 PIV  CT  C    single  1.519  0.020  1.519
 PIV  C1  H11  single  0.970  0.020  1.090
 PIV  C1  H12  single  0.970  0.020  1.090
 PIV  C1  H13  single  0.970  0.020  1.090
 PIV  C2  H21  single  0.970  0.020  1.090
 PIV  C2  H22  single  0.970  0.020  1.090
 PIV  C2  H23  single  0.970  0.020  1.090
 PIV  C3  H31  single  0.970  0.020  1.090
 PIV  C3  H32  single  0.970  0.020  1.090
 PIV  C3  H33  single  0.970  0.020  1.090
 PIV  C   O1   double  1.207  0.020  1.207
 PIV  C   O2   single  1.329  0.020  1.329
 PIV  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
 PIV  C    CT  C3   108.79  3.000
 PIV  C    CT  C2   109.43  3.000
 PIV  C3   CT  C2   109.64  3.000
 PIV  C    CT  C1   109.73  3.000
 PIV  C3   CT  C1   109.60  3.000
 PIV  C2   CT  C1   109.64  3.000
 PIV  H13  C1  H12  108.03  3.000
 PIV  H13  C1  H11  107.69  3.000
 PIV  H12  C1  H11  107.66  3.000
 PIV  H13  C1  CT   112.04  3.000
 PIV  H12  C1  CT   112.02  3.000
 PIV  H11  C1  CT   109.21  3.000
 PIV  H23  C2  H22  107.71  3.000
 PIV  H23  C2  H21  108.25  3.000
 PIV  H22  C2  H21  107.59  3.000
 PIV  H23  C2  CT   112.12  3.000
 PIV  H22  C2  CT   109.32  3.000
 PIV  H21  C2  CT   111.68  3.000
 PIV  H33  C3  H32  107.75  3.000
 PIV  H33  C3  H31  107.54  3.000
 PIV  H32  C3  H31  108.30  3.000
 PIV  H33  C3  CT   109.33  3.000
 PIV  H32  C3  CT   112.09  3.000
 PIV  H31  C3  CT   111.66  3.000
 PIV  O2   C   O1   122.34  3.000
 PIV  O2   C   CT   112.39  3.000
 PIV  O1   C   CT   125.27  3.000
 PIV  HO2  O2  C    109.75  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
 PIV  CONST_01  HO2  O2  C   CT  180.00   0.0  0
 PIV  Var_01    O1   C   CT  C1   -2.60  30.0  3
 PIV  Var_02    H21  C2  CT  C1  -63.43  30.0  3
 PIV  Var_03    H31  C3  CT  C1   63.03  30.0  3
 PIV  Var_04    H11  C1  CT  C2  -59.71  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
 PIV  plan-1  CT   0.020
 PIV  plan-1  C    0.020
 PIV  plan-1  O1   0.020
 PIV  plan-1  O2   0.020
 PIV  plan-1  HO2  0.020

