# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 21:33:18 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 3-hydroxy-D-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
 DHV  DHV  '3-hydroxy-D-valine       '  D-peptide  19  9  .  2016-04-22  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_DHV
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
 DHV  N     N  NH2    0  -0.813  2.3425  -2.8118  -2.9633
 DHV  CA    C  CH1    0  -0.209  2.3819  -4.2439  -2.6639
 DHV  CB    C  CT     0   0.224  2.2319  -5.0971  -3.9453
 DHV  CG1   C  CH3    0  -0.677  3.2607  -4.6834  -4.9937
 DHV  CG2   C  CH3    0  -0.673  2.4703  -6.5687  -3.5843
 DHV  OG3   O  OH1    0  -0.717  0.9500  -4.9357  -4.5126
 DHV  C     C  C      0   0.441  1.2628  -4.5010  -1.6215
 DHV  O     O  O      0  -0.605  0.1314  -4.8454  -2.0564
 DHV  OXT   O  OC    -1  -0.578  1.5506  -4.2990  -0.4328
 DHV  H     H  HNH2   0   0.338  2.3824  -2.2967  -2.0920
 DHV  H2    H  HNH2   0   0.343  3.1837  -2.5458  -3.4601
 DHV  HA    H  HCH1   0   0.182  3.3364  -4.5388  -2.2014
 DHV  HG11  H  HCH3   0   0.226  3.2205  -5.3540  -5.8548
 DHV  HG12  H  HCH3   0   0.224  3.0844  -3.6708  -5.3593
 DHV  HG13  H  HCH3   0   0.215  4.2735  -4.7293  -4.5886
 DHV  HG21  H  HCH3   0   0.221  2.3678  -7.1964  -4.4716
 DHV  HG22  H  HCH3   0   0.208  3.4728  -6.7281  -3.1820
 DHV  HG23  H  HCH3   0   0.222  1.7537  -6.9248  -2.8424
 DHV  HOG3  H  HOH1   0   0.428  0.3634  -4.9256  -3.7193

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
 DHV  N    CA    single  1.458  0.019  1.458
 DHV  CA   CB    single  1.521  0.033  1.521
 DHV  CA   C     single  1.525  0.021  1.525
 DHV  CB   CG1   single  1.526  0.020  1.526
 DHV  CB   CG2   single  1.534  0.020  1.534
 DHV  CB   OG3   single  1.411  0.020  1.411
 DHV  C    O     deloc   1.231  0.020  1.231
 DHV  C    OXT   deloc   1.240  0.020  1.240
 DHV  N    H     single  0.860  0.020  0.860
 DHV  N    H2    single  0.890  0.020  1.040
 DHV  CA   HA    single  0.970  0.020  0.970
 DHV  CG1  HG11  single  0.970  0.020  1.090
 DHV  CG1  HG12  single  0.970  0.020  1.090
 DHV  CG1  HG13  single  0.970  0.020  1.090
 DHV  CG2  HG21  single  0.970  0.020  1.090
 DHV  CG2  HG22  single  0.970  0.020  1.090
 DHV  CG2  HG23  single  0.970  0.020  1.090
 DHV  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
 DHV  H2    N    H     104.82  3.000
 DHV  H2    N    CA    109.58  3.000
 DHV  H     N    CA    114.00  3.000
 DHV  HA    CA   C     110.00  3.000
 DHV  HA    CA   CB    109.00  3.000
 DHV  C     CA   CB    110.50  1.500
 DHV  HA    CA   N     110.00  3.000
 DHV  C     CA   N     111.00  2.800
 DHV  CB    CA   N     110.40  1.500
 DHV  OG3   CB   CG2   110.22  3.000
 DHV  OG3   CB   CG1   107.77  3.000
 DHV  CG2   CB   CG1   108.48  3.000
 DHV  OG3   CB   CA    110.98  3.000
 DHV  CG2   CB   CA    108.61  3.000
 DHV  CG1   CB   CA    110.75  3.000
 DHV  HG13  CG1  HG12  108.25  3.000
 DHV  HG13  CG1  HG11  107.51  3.000
 DHV  HG12  CG1  HG11  107.44  3.000
 DHV  HG13  CG1  CB    111.05  3.000
 DHV  HG12  CG1  CB    111.90  3.000
 DHV  HG11  CG1  CB    110.51  3.000
 DHV  HG23  CG2  HG22  107.74  3.000
 DHV  HG23  CG2  HG21  107.65  3.000
 DHV  HG22  CG2  HG21  107.56  3.000
 DHV  HG23  CG2  CB    111.78  3.000
 DHV  HG22  CG2  CB    111.68  3.000
 DHV  HG21  CG2  CB    110.23  3.000
 DHV  HOG3  OG3  CB    102.59  3.000
 DHV  OXT   C    O     125.73  3.000
 DHV  OXT   C    CA    120.80  1.700
 DHV  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
 DHV  Var_01  HG11  CG1  CB  CA  174.16  30.0  3
 DHV  Var_02  HG21  CG2  CB  CA  179.85  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
 DHV  chir_01  CA  N  CB  C  positiv

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

