# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 02:38:47 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: L-norvaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[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
 NVA  NVA  'L-norvaline              '  L-peptide  18  8  .  2012-08-28  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NVA
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
 NVA  N    N  NH2    0  -0.838  5.1007  19.7043  15.3617
 NVA  CA   C  CH1    0  -0.180  3.9251  20.1966  16.0664
 NVA  CB   C  CH2    0  -0.405  4.1957  21.5984  16.6175
 NVA  CG   C  CH2    0  -0.436  5.3760  21.6806  17.5793
 NVA  CD   C  CH3    0  -0.662  5.5354  23.0693  18.1843
 NVA  C    C  C      0   0.391  2.6706  20.2154  15.1585
 NVA  O    O  O      0  -0.546  2.7984  19.8641  13.9696
 NVA  OXT  O  OC    -1  -0.758  1.6149  20.5732  15.7221
 NVA  H    H  HNH2   0   0.342  4.8515  18.8830  14.8274
 NVA  H2   H  HNH2   0   0.349  5.7955  19.4034  16.0332
 NVA  HA   H  HCH1   0   0.214  3.6639  19.5607  16.9305
 NVA  HB2  H  HCH2   0   0.261  4.3645  22.2865  15.7811
 NVA  HB3  H  HCH2   0   0.175  3.2979  21.9439  17.1354
 NVA  HG2  H  HCH2   0   0.231  5.2423  20.9447  18.3793
 NVA  HG3  H  HCH2   0   0.223  6.3020  21.4097  17.0643
 NVA  HD1  H  HCH3   0   0.208  6.3716  23.1116  18.8834
 NVA  HD2  H  HCH3   0   0.168  5.7156  23.8180  17.4104
 NVA  HD3  H  HCH3   0   0.265  4.6370  23.3690  18.7265

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
 NVA  N   CA   single  1.458  0.019  1.458
 NVA  N   H    single  0.860  0.020  0.860
 NVA  N   H2   single  0.890  0.020  1.040
 NVA  CA  CB   single  1.540  0.027  1.540
 NVA  CA  C    single  1.525  0.021  1.525
 NVA  CA  HA   single  0.970  0.020  0.970
 NVA  CB  CG   single  1.525  0.020  1.525
 NVA  CB  HB2  single  0.970  0.020  1.090
 NVA  CB  HB3  single  0.970  0.020  1.090
 NVA  CG  CD   single  1.523  0.020  1.523
 NVA  CG  HG2  single  0.970  0.020  1.090
 NVA  CG  HG3  single  0.970  0.020  1.090
 NVA  CD  HD1  single  0.970  0.020  1.090
 NVA  CD  HD2  single  0.970  0.020  1.090
 NVA  CD  HD3  single  0.970  0.020  1.090
 NVA  C   O    deloc   1.231  0.020  1.231
 NVA  C   OXT  deloc   1.249  0.020  1.249

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
 NVA  H2   N   H    106.17  3.000
 NVA  H2   N   CA   109.49  3.000
 NVA  H    N   CA   114.00  3.000
 NVA  HA   CA  C    109.00  3.000
 NVA  HA   CA  CB   109.00  3.000
 NVA  C    CA  CB   111.40  1.900
 NVA  HA   CA  N    110.00  3.000
 NVA  C    CA  N    111.00  2.800
 NVA  CB   CA  N    111.50  1.700
 NVA  HB3  CB  HB2  106.85  3.000
 NVA  HB3  CB  CG   108.67  3.000
 NVA  HB2  CB  CG   109.16  3.000
 NVA  HB3  CB  CA   108.37  3.000
 NVA  HB2  CB  CA   109.11  3.000
 NVA  CG   CB  CA   114.42  3.000
 NVA  HG3  CG  HG2  106.31  3.000
 NVA  HG3  CG  CD   108.92  3.000
 NVA  HG2  CG  CD   109.58  3.000
 NVA  HG3  CG  CB   110.19  3.000
 NVA  HG2  CG  CB   109.27  3.000
 NVA  CD   CG  CB   112.38  3.000
 NVA  HD3  CD  HD2  107.44  3.000
 NVA  HD3  CD  HD1  107.58  3.000
 NVA  HD2  CD  HD1  107.53  3.000
 NVA  HD3  CD  CG   111.20  3.000
 NVA  HD2  CD  CG   111.16  3.000
 NVA  HD1  CD  CG   111.73  3.000
 NVA  OXT  C   O    126.72  3.000
 NVA  OXT  C   CA   115.06  3.000
 NVA  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
 NVA  Var_01  CD   CG  CB  CA  -175.44  30.0  3
 NVA  Var_02  HD1  CD  CG  CB   179.00  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
 NVA  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
 NVA  plan-1  CA   0.020
 NVA  plan-1  C    0.020
 NVA  plan-1  O    0.020
 NVA  plan-1  OXT  0.020

