# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:22:10 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 3-hydroxy-L-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)[C@H](N)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
 HVA  HVA  '3-hydroxy-L-valine       '  L-peptide  19  9  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_HVA
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
 HVA  N     N  NH2    0  -0.823  8.0384  -0.6175  -3.5604
 HVA  CA    C  CH1    0  -0.227  7.4536  -1.8846  -3.9932
 HVA  CB    C  CT     0   0.238  7.5715  -1.9448  -5.5470
 HVA  CG1   C  CH3    0  -0.675  8.9997  -2.2828  -5.9831
 HVA  CG2   C  CH3    0  -0.655  6.5893  -2.9336  -6.1567
 HVA  OG3   O  OH1    0  -0.701  7.2309  -0.6566  -6.0307
 HVA  C     C  C      0   0.397  8.0597  -3.1261  -3.2947
 HVA  O     O  O      0  -0.599  9.1430  -2.9621  -2.6980
 HVA  OXT   O  OC    -1  -0.598  7.4180  -4.1905  -3.3971
 HVA  H     H  HNH2   0   0.351  7.5430  -0.2656  -2.7523
 HVA  H2    H  HNH2   0   0.342  8.9839  -0.8049  -3.2445
 HVA  HA    H  HCH1   0   0.220  6.3826  -1.8533  -3.7644
 HVA  HG11  H  HCH3   0   0.220  9.0865  -2.2052  -7.0687
 HVA  HG12  H  HCH3   0   0.218  9.7275  -1.5975  -5.5434
 HVA  HG13  H  HCH3   0   0.214  9.2849  -3.2977  -5.7032
 HVA  HG21  H  HCH3   0   0.212  6.6305  -2.8897  -7.2472
 HVA  HG22  H  HCH3   0   0.224  6.8165  -3.9516  -5.8515
 HVA  HG23  H  HCH3   0   0.215  5.5661  -2.7098  -5.8482
 HVA  HOG3  H  HOH1   0   0.426  7.5674  -0.0713  -5.3244

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
 HVA  N    CA    single  1.458  0.019  1.458
 HVA  CA   CB    single  1.540  0.027  1.540
 HVA  CA   C     single  1.525  0.021  1.525
 HVA  CB   CG1   single  1.531  0.020  1.531
 HVA  CB   CG2   single  1.521  0.020  1.521
 HVA  CB   OG3   single  1.418  0.020  1.418
 HVA  C    O     deloc   1.231  0.020  1.231
 HVA  C    OXT   deloc   1.247  0.020  1.247
 HVA  N    H     single  0.860  0.020  0.860
 HVA  N    H2    single  0.890  0.020  1.040
 HVA  CA   HA    single  0.970  0.020  0.970
 HVA  CG1  HG11  single  0.970  0.020  1.090
 HVA  CG1  HG12  single  0.970  0.020  1.090
 HVA  CG1  HG13  single  0.970  0.020  1.090
 HVA  CG2  HG21  single  0.970  0.020  1.090
 HVA  CG2  HG22  single  0.970  0.020  1.090
 HVA  CG2  HG23  single  0.970  0.020  1.090
 HVA  OG3  HOG3  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
 HVA  H2    N    H     105.79  3.000
 HVA  H2    N    CA    107.76  3.000
 HVA  H     N    CA    114.00  3.000
 HVA  HA    CA   C     109.00  3.000
 HVA  HA    CA   CB    109.00  3.000
 HVA  C     CA   CB    111.40  1.900
 HVA  HA    CA   N     110.00  3.000
 HVA  C     CA   N     111.00  2.800
 HVA  CB    CA   N     111.50  1.700
 HVA  OG3   CB   CG2   107.38  3.000
 HVA  OG3   CB   CG1   109.12  3.000
 HVA  CG2   CB   CG1   110.16  3.000
 HVA  OG3   CB   CA    106.66  3.000
 HVA  CG2   CB   CA    112.06  3.000
 HVA  CG1   CB   CA    111.28  3.000
 HVA  HG13  CG1  HG12  107.84  3.000
 HVA  HG13  CG1  HG11  107.49  3.000
 HVA  HG12  CG1  HG11  107.62  3.000
 HVA  HG13  CG1  CB    112.10  3.000
 HVA  HG12  CG1  CB    111.62  3.000
 HVA  HG11  CG1  CB    109.98  3.000
 HVA  HG23  CG2  HG22  107.97  3.000
 HVA  HG23  CG2  HG21  108.02  3.000
 HVA  HG22  CG2  HG21  108.07  3.000
 HVA  HG23  CG2  CB    111.01  3.000
 HVA  HG22  CG2  CB    111.18  3.000
 HVA  HG21  CG2  CB    110.46  3.000
 HVA  HOG3  OG3  CB    102.41  3.000
 HVA  OXT   C    O     126.74  3.000
 HVA  OXT   C    CA    116.49  3.000
 HVA  O     C    CA    120.80  1.700

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
 HVA  Var_01  HG11  CG1  CB  CA  -173.42  30.0  3
 HVA  Var_02  HG21  CG2  CB  CA   174.90  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HVA  chir_01  CA  N  CB  C  negativ

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
 HVA  plan-1  CA   0.020
 HVA  plan-1  C    0.020
 HVA  plan-1  O    0.020
 HVA  plan-1  OXT  0.020

