# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:47:26 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: N~2~-methyl-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C(C)C)C(N)=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
 MNV  MNV  'N~2~-methyl-L-valinamide '  L-peptide  23  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_MNV
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
 MNV  N     N  NH1   0  -0.611   1.5671  -0.2904   0.2325
 MNV  CN    C  CH3   0  -0.527   2.3661   0.5161   1.1352
 MNV  CA    C  CH1   0  -0.141   0.3086   0.3286  -0.1354
 MNV  CB    C  CH1   0  -0.256  -0.2967  -0.3698  -1.3712
 MNV  CG1   C  CH3   0  -0.660  -1.7342   0.0617  -1.6473
 MNV  CG2   C  CH3   0  -0.665   0.5558  -0.1105  -2.6134
 MNV  C     C  C     0   0.487  -0.6590   0.2592   1.0460
 MNV  O     O  O     0  -0.492  -1.4259   1.1756   1.3093
 MNV  NT    N  NH2   0  -0.783  -0.6216  -0.8979   1.7189
 MNV  H     H  HNH1  0   0.359   2.1102  -0.4843  -0.5970
 MNV  HN1   H  HCH3  0   0.239   3.3177   0.0200   1.3226
 MNV  HN2   H  HCH3  0   0.204   2.5751   1.5251   0.7569
 MNV  HN3   H  HCH3  0   0.226   1.8626   0.6235   2.0976
 MNV  HA    H  HCH1  0   0.217   0.4191   1.3999  -0.3731
 MNV  HB    H  HCH1  0   0.229  -0.2941  -1.4464  -1.1685
 MNV  HG11  H  HCH3  0   0.231  -2.0891  -0.4077  -2.5655
 MNV  HG12  H  HCH3  0   0.235  -2.4212  -0.2277  -0.8528
 MNV  HG13  H  HCH3  0   0.221  -1.8076   1.1430  -1.7789
 MNV  HG21  H  HCH3  0   0.224   0.6071   0.9584  -2.8316
 MNV  HG22  H  HCH3  0   0.228   1.5781  -0.4805  -2.5243
 MNV  HG23  H  HCH3  0   0.239   0.1185  -0.6049  -3.4815
 MNV  HNT1  H  HNH2  0   0.396  -1.1920  -1.0385   2.5364
 MNV  HNT2  H  HNH2  0   0.401   0.1239  -1.5494   1.5342

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
 MNV  N    CN    single  1.450  0.020  1.450
 MNV  N    CA    single  1.458  0.019  1.458
 MNV  N    H     single  0.860  0.020  0.860
 MNV  CN   HN1   single  0.970  0.020  1.090
 MNV  CN   HN2   single  0.970  0.020  1.090
 MNV  CN   HN3   single  0.970  0.020  1.090
 MNV  CA   CB    single  1.540  0.027  1.540
 MNV  CA   C     single  1.525  0.021  1.525
 MNV  CA   HA    single  0.970  0.020  0.970
 MNV  CB   CG1   single  1.526  0.020  1.526
 MNV  CB   CG2   single  1.529  0.020  1.529
 MNV  CB   HB    single  0.970  0.020  1.090
 MNV  CG1  HG11  single  0.970  0.020  1.090
 MNV  CG1  HG12  single  0.970  0.020  1.090
 MNV  CG1  HG13  single  0.970  0.020  1.090
 MNV  CG2  HG21  single  0.970  0.020  1.090
 MNV  CG2  HG22  single  0.970  0.020  1.090
 MNV  CG2  HG23  single  0.970  0.020  1.090
 MNV  C    O     double  1.231  0.020  1.231
 MNV  C    NT    single  1.339  0.020  1.339
 MNV  NT   HNT1  single  0.860  0.020  1.020
 MNV  NT   HNT2  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
 MNV  H     N    CA    114.00  3.000
 MNV  H     N    CN    108.76  3.000
 MNV  CA    N    CN    113.49  3.000
 MNV  HN3   CN   HN2   107.54  3.000
 MNV  HN3   CN   HN1   107.23  3.000
 MNV  HN2   CN   HN1   108.15  3.000
 MNV  HN3   CN   N     110.45  3.000
 MNV  HN2   CN   N     113.67  3.000
 MNV  HN1   CN   N     109.57  3.000
 MNV  HA    CA   C     109.00  3.000
 MNV  HA    CA   CB    109.00  3.000
 MNV  C     CA   CB    111.40  1.900
 MNV  HA    CA   N     110.00  3.000
 MNV  C     CA   N     111.00  2.800
 MNV  CB    CA   N     111.50  1.700
 MNV  HB    CB   CG2   108.40  3.000
 MNV  HB    CB   CG1   108.27  3.000
 MNV  CG2   CB   CG1   109.29  3.000
 MNV  HB    CB   CA    107.20  3.000
 MNV  CG2   CB   CA    110.81  3.000
 MNV  CG1   CB   CA    112.73  3.000
 MNV  HG13  CG1  HG12  107.98  3.000
 MNV  HG13  CG1  HG11  107.63  3.000
 MNV  HG12  CG1  HG11  107.12  3.000
 MNV  HG13  CG1  CB    111.42  3.000
 MNV  HG12  CG1  CB    112.76  3.000
 MNV  HG11  CG1  CB    109.71  3.000
 MNV  HG23  CG2  HG22  106.68  3.000
 MNV  HG23  CG2  HG21  107.66  3.000
 MNV  HG22  CG2  HG21  107.71  3.000
 MNV  HG23  CG2  CB    110.26  3.000
 MNV  HG22  CG2  CB    113.50  3.000
 MNV  HG21  CG2  CB    110.77  3.000
 MNV  NT    C    O     123.81  3.000
 MNV  NT    C    CA    114.20  3.000
 MNV  O     C    CA    120.80  1.700
 MNV  HNT2  NT   HNT1  118.55  3.000
 MNV  HNT2  NT   C     119.18  3.000
 MNV  HNT1  NT   C     120.86  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
 MNV  CONST_01  HNT1  NT   C   CA   180.00   0.0  0
 MNV  CONST_02  HNT2  NT   C   CA     0.00   0.0  0
 MNV  Var_01    HN1   CN   N   CA  -176.72  30.0  3
 MNV  Var_02    HG11  CG1  CB  CA   176.18  30.0  3
 MNV  Var_03    HG21  CG2  CB  CA   -60.73  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
 MNV  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
 MNV  plan-1  CA    0.020
 MNV  plan-1  C     0.020
 MNV  plan-1  O     0.020
 MNV  plan-1  NT    0.020
 MNV  plan-1  HNT1  0.020
 MNV  plan-1  HNT2  0.020

