# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:16:16 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: N-hydroxy-D-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](N)C(=O)NO
#
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
 HAV  HAV  'N-hydroxy-D-valinamide   '  ligand  21  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HAV
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
 HAV  NA    N  NH2   0  -0.778  -1.7660  -0.3841   0.9555
 HAV  CA    C  CH1   0  -0.196  -0.3685  -0.3912   0.5645
 HAV  CB    C  CH1   0  -0.231   0.4836   0.4248   1.5497
 HAV  CG1   C  CH3   0  -0.648   0.3670  -0.1447   2.9584
 HAV  CG2   C  CH3   0  -0.671   1.9461   0.4769   1.1153
 HAV  C     C  C     0   0.508  -0.1830   0.1506  -0.8505
 HAV  O     O  O     0  -0.481  -0.6052   1.2432  -1.1932
 HAV  O1    O  OH1   0  -0.544   0.8185  -0.2943  -2.9284
 HAV  N     N  NH1   0  -0.371   0.4467  -0.6961  -1.6812
 HAV  HNA1  H  HNH2  0   0.354  -2.2952  -1.0160   0.3676
 HAV  HNA2  H  HNH2  0   0.343  -2.1559   0.5389   0.8056
 HAV  HA    H  HCH1  0   0.242  -0.0215  -1.4303   0.6080
 HAV  HB    H  HCH1  0   0.224   0.0932   1.4491   1.5559
 HAV  HG11  H  HCH3  0   0.226   0.9404   0.4568   3.6652
 HAV  HG12  H  HCH3  0   0.233  -0.6670  -0.1692   3.2970
 HAV  HG13  H  HCH3  0   0.211   0.7578  -1.1646   3.0001
 HAV  HG21  H  HCH3  0   0.219   2.3667  -0.5278   1.0265
 HAV  HG22  H  HCH3  0   0.234   2.0837   0.9817   0.1579
 HAV  HG23  H  HCH3  0   0.237   2.5428   1.0182   1.8501
 HAV  HO1   H  HOH1  0   0.478   0.1214  -0.5923  -3.5271
 HAV  HN    H  HNH1  0   0.414   0.8895  -1.5443  -1.3584

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
 HAV  NA   CA    single  1.451  0.020  1.451
 HAV  NA   HNA1  single  0.890  0.020  1.040
 HAV  NA   HNA2  single  0.890  0.020  1.040
 HAV  CA   CB    single  1.537  0.020  1.537
 HAV  CA   C     single  1.526  0.020  1.526
 HAV  CA   HA    single  0.970  0.020  1.090
 HAV  CB   CG1   single  1.524  0.020  1.524
 HAV  CB   CG2   single  1.527  0.020  1.527
 HAV  CB   HB    single  0.970  0.020  1.090
 HAV  CG1  HG11  single  0.970  0.020  1.090
 HAV  CG1  HG12  single  0.970  0.020  1.090
 HAV  CG1  HG13  single  0.970  0.020  1.090
 HAV  CG2  HG21  single  0.970  0.020  1.090
 HAV  CG2  HG22  single  0.970  0.020  1.090
 HAV  CG2  HG23  single  0.970  0.020  1.090
 HAV  C    O     double  1.220  0.020  1.220
 HAV  C    N     single  1.343  0.020  1.343
 HAV  O1   N     single  1.362  0.020  1.362
 HAV  O1   HO1   single  0.850  0.020  0.980
 HAV  N    HN    single  0.860  0.020  1.020

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
 HAV  HNA2  NA   HNA1  106.35  3.000
 HAV  HNA2  NA   CA    109.58  3.000
 HAV  HNA1  NA   CA    110.12  3.000
 HAV  HA    CA   C     109.56  3.000
 HAV  HA    CA   CB    107.59  3.000
 HAV  C     CA   CB    109.78  3.000
 HAV  HA    CA   NA    107.38  3.000
 HAV  C     CA   NA    111.41  3.000
 HAV  CB    CA   NA    111.01  3.000
 HAV  HB    CB   CG2   108.12  3.000
 HAV  HB    CB   CG1   108.46  3.000
 HAV  CG2   CB   CG1   110.43  3.000
 HAV  HB    CB   CA    107.60  3.000
 HAV  CG2   CB   CA    111.52  3.000
 HAV  CG1   CB   CA    110.59  3.000
 HAV  HG13  CG1  HG12  107.86  3.000
 HAV  HG13  CG1  HG11  107.57  3.000
 HAV  HG12  CG1  HG11  108.08  3.000
 HAV  HG13  CG1  CB    110.89  3.000
 HAV  HG12  CG1  CB    111.63  3.000
 HAV  HG11  CG1  CB    110.65  3.000
 HAV  HG23  CG2  HG22  107.01  3.000
 HAV  HG23  CG2  HG21  107.49  3.000
 HAV  HG22  CG2  HG21  107.79  3.000
 HAV  HG23  CG2  CB    110.45  3.000
 HAV  HG22  CG2  CB    112.72  3.000
 HAV  HG21  CG2  CB    111.14  3.000
 HAV  N     C    O     123.57  3.000
 HAV  N     C    CA    113.99  3.000
 HAV  O     C    CA    122.42  3.000
 HAV  HO1   O1   N     106.23  3.000
 HAV  HN    N    O1    114.88  3.000
 HAV  HN    N    C     122.51  3.000
 HAV  O1    N    C     120.56  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
 HAV  CONST_01  O1    N    C   CA   180.00   0.0  0
 HAV  CONST_02  O1    N    C   O      0.00   0.0  0
 HAV  CONST_03  HN    N    C   CA     0.00   0.0  0
 HAV  Var_01    HG11  CG1  CB  CA  -177.80  30.0  3
 HAV  Var_02    HG21  CG2  CB  CA   -58.06  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
 HAV  chir_01  CA  NA  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
 HAV  plan-1  CA  0.020
 HAV  plan-1  C   0.020
 HAV  plan-1  O   0.020
 HAV  plan-1  O1  0.020
 HAV  plan-1  N   0.020
 HAV  plan-1  HN  0.020

