# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 03:38:45 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: N-methyl-L-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C(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
 MVA  MVA  'N-methyl-L-valine        '  L-peptide  21  9  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MVA
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
 MVA  N     N  NH1    0  -0.606  -0.1017  -1.6887  -0.1390
 MVA  CN    C  CH3    0  -0.525  -1.2374  -2.3198   0.5023
 MVA  CA    C  CH1    0  -0.110   0.1523  -0.3390   0.3410
 MVA  CB    C  CH1    0  -0.243   1.3889   0.2551  -0.3501
 MVA  CG1   C  CH3    0  -0.660   1.6767   1.6707   0.1444
 MVA  CG2   C  CH3    0  -0.675   2.6345  -0.6093  -0.1607
 MVA  C     C  C      0   0.389  -1.0759   0.5648   0.0782
 MVA  O     O  O      0  -0.613  -1.5155   0.5843  -1.0886
 MVA  OXT   O  OC    -1  -0.615  -1.5153   1.2186   1.0456
 MVA  H     H  HNH1   0   0.342   0.7120  -2.2566   0.0566
 MVA  HN1   H  HCH3   0   0.185  -1.2298  -2.2536   1.6003
 MVA  HN2   H  HCH3   0   0.219  -2.1716  -1.8772   0.1532
 MVA  HN3   H  HCH3   0   0.226  -1.2636  -3.3773   0.2372
 MVA  HA    H  HCH1   0   0.155   0.3423  -0.3353   1.4299
 MVA  HB    H  HCH1   0   0.206   1.1661   0.3026  -1.4212
 MVA  HG11  H  HCH3   0   0.220   2.5521   2.0813  -0.3615
 MVA  HG12  H  HCH3   0   0.230   0.8471   2.3540  -0.0354
 MVA  HG13  H  HCH3   0   0.210   1.8841   1.6789   1.2173
 MVA  HG21  H  HCH3   0   0.224   2.5492  -1.5870  -0.6377
 MVA  HG22  H  HCH3   0   0.229   3.5080  -0.1230  -0.5991
 MVA  HG23  H  HCH3   0   0.213   2.8462  -0.7693   0.8996

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
 MVA  N    CN    single  1.449  0.020  1.449
 MVA  N    CA    single  1.458  0.019  1.458
 MVA  N    H     single  0.860  0.020  0.860
 MVA  CN   HN1   single  0.970  0.020  1.090
 MVA  CN   HN2   single  0.970  0.020  1.090
 MVA  CN   HN3   single  0.970  0.020  1.090
 MVA  CA   CB    single  1.540  0.027  1.540
 MVA  CA   C     single  1.525  0.021  1.525
 MVA  CA   HA    single  0.970  0.020  0.970
 MVA  CB   CG1   single  1.527  0.020  1.527
 MVA  CB   CG2   single  1.528  0.020  1.528
 MVA  CB   HB    single  0.970  0.020  1.090
 MVA  CG1  HG11  single  0.970  0.020  1.090
 MVA  CG1  HG12  single  0.970  0.020  1.090
 MVA  CG1  HG13  single  0.970  0.020  1.090
 MVA  CG2  HG21  single  0.970  0.020  1.090
 MVA  CG2  HG22  single  0.970  0.020  1.090
 MVA  CG2  HG23  single  0.970  0.020  1.090
 MVA  C    O     deloc   1.231  0.020  1.231
 MVA  C    OXT   deloc   1.248  0.020  1.248

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
 MVA  H     N    CA    114.00  3.000
 MVA  H     N    CN    107.49  3.000
 MVA  CA    N    CN    113.26  3.000
 MVA  HN3   CN   HN2   107.16  3.000
 MVA  HN3   CN   HN1   107.52  3.000
 MVA  HN2   CN   HN1   107.51  3.000
 MVA  HN3   CN   N     109.49  3.000
 MVA  HN2   CN   N     110.66  3.000
 MVA  HN1   CN   N     114.21  3.000
 MVA  HA    CA   C     109.00  3.000
 MVA  HA    CA   CB    109.00  3.000
 MVA  C     CA   CB    111.40  1.900
 MVA  HA    CA   N     110.00  3.000
 MVA  C     CA   N     111.00  2.800
 MVA  CB    CA   N     111.50  1.700
 MVA  HB    CB   CG2   108.15  3.000
 MVA  HB    CB   CG1   108.36  3.000
 MVA  CG2   CB   CG1   109.31  3.000
 MVA  HB    CB   CA    107.04  3.000
 MVA  CG2   CB   CA    112.44  3.000
 MVA  CG1   CB   CA    111.38  3.000
 MVA  HG13  CG1  HG12  107.57  3.000
 MVA  HG13  CG1  HG11  107.47  3.000
 MVA  HG12  CG1  HG11  107.35  3.000
 MVA  HG13  CG1  CB    111.14  3.000
 MVA  HG12  CG1  CB    112.61  3.000
 MVA  HG11  CG1  CB    110.48  3.000
 MVA  HG23  CG2  HG22  107.45  3.000
 MVA  HG23  CG2  HG21  107.94  3.000
 MVA  HG22  CG2  HG21  106.63  3.000
 MVA  HG23  CG2  CB    111.16  3.000
 MVA  HG22  CG2  CB    110.52  3.000
 MVA  HG21  CG2  CB    112.89  3.000
 MVA  OXT   C    O     126.39  3.000
 MVA  OXT   C    CA    117.00  3.000
 MVA  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
 MVA  Var_01  HN1   CN   N   CA   -49.12  30.0  3
 MVA  Var_02  HG11  CG1  CB  CA  -179.53  30.0  3
 MVA  Var_03  HG21  CG2  CB  CA    64.89  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
 MVA  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
 MVA  plan-1  CA   0.020
 MVA  plan-1  C    0.020
 MVA  plan-1  O    0.020
 MVA  plan-1  OXT  0.020

