# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 13:57:39 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 3-methyl-L-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[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
 TBG  TBG  '3-methyl-L-valine        '  L-peptide  21  9  .  2012-08-28  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_TBG
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
 TBG  N     N  NH2    0  -0.797  104.5787  11.8256  69.9961
 TBG  CA    C  CH1    0  -0.163  104.3370  13.2527  69.7939
 TBG  CB    C  CT     0  -0.080  105.6839  14.0079  69.6235
 TBG  CG1   C  CH3    0  -0.645  106.4525  13.5112  68.3970
 TBG  CG2   C  CH3    0  -0.629  105.4527  15.5139  69.4867
 TBG  CG3   C  CH3    0  -0.628  106.5401  13.7767  70.8717
 TBG  C     C  C      0   0.392  103.3428  13.5330  68.6352
 TBG  O     O  O      0  -0.605  103.3512  12.7217  67.6840
 TBG  OXT   O  OC    -1  -0.608  102.6110  14.5383  68.7424
 TBG  H     H  HNH2   0   0.331  103.7604  11.4207  70.4348
 TBG  H2    H  HNH2   0   0.325  104.6113  11.3972  69.0776
 TBG  HA    H  HCH1   0   0.195  103.8873  13.6416  70.7150
 TBG  HG11  H  HCH3   0   0.210  107.4169  14.0189  68.3243
 TBG  HG12  H  HCH3   0   0.215  106.6550  12.4401  68.4543
 TBG  HG13  H  HCH3   0   0.219  105.9088  13.7013  67.4712
 TBG  HG21  H  HCH3   0   0.206  106.4097  16.0413  69.4746
 TBG  HG22  H  HCH3   0   0.219  104.9244  15.7723  68.5700
 TBG  HG23  H  HCH3   0   0.209  104.8731  15.9048  70.3260
 TBG  HG31  H  HCH3   0   0.208  107.4877  14.3159  70.7953
 TBG  HG32  H  HCH3   0   0.208  106.0289  14.1350  71.7690
 TBG  HG33  H  HCH3   0   0.220  106.7636  12.7208  71.0162

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
 TBG  N    CA    single  1.458  0.019  1.458
 TBG  N    H     single  0.860  0.020  0.860
 TBG  N    H2    single  0.890  0.020  1.040
 TBG  CA   CB    single  1.540  0.027  1.540
 TBG  CA   C     single  1.525  0.021  1.525
 TBG  CA   HA    single  0.970  0.020  0.970
 TBG  CB   CG1   single  1.530  0.020  1.530
 TBG  CB   CG2   single  1.530  0.020  1.530
 TBG  CB   CG3   single  1.531  0.020  1.531
 TBG  CG1  HG11  single  0.970  0.020  1.090
 TBG  CG1  HG12  single  0.970  0.020  1.090
 TBG  CG1  HG13  single  0.970  0.020  1.090
 TBG  CG2  HG21  single  0.970  0.020  1.090
 TBG  CG2  HG22  single  0.970  0.020  1.090
 TBG  CG2  HG23  single  0.970  0.020  1.090
 TBG  CG3  HG31  single  0.970  0.020  1.090
 TBG  CG3  HG32  single  0.970  0.020  1.090
 TBG  CG3  HG33  single  0.970  0.020  1.090
 TBG  C    O     deloc   1.231  0.020  1.231
 TBG  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
 TBG  H2    N    H     104.44  3.000
 TBG  H2    N    CA    107.01  3.000
 TBG  H     N    CA    114.00  3.000
 TBG  HA    CA   C     109.00  3.000
 TBG  HA    CA   CB    109.00  3.000
 TBG  C     CA   CB    111.40  1.900
 TBG  HA    CA   N     110.00  3.000
 TBG  C     CA   N     111.00  2.800
 TBG  CB    CA   N     111.50  1.700
 TBG  CG3   CB   CG2   107.82  3.000
 TBG  CG3   CB   CG1   108.87  3.000
 TBG  CG2   CB   CG1   108.89  3.000
 TBG  CG3   CB   CA    108.78  3.000
 TBG  CG2   CB   CA    110.94  3.000
 TBG  CG1   CB   CA    111.44  3.000
 TBG  HG13  CG1  HG12  107.95  3.000
 TBG  HG13  CG1  HG11  107.62  3.000
 TBG  HG12  CG1  HG11  107.20  3.000
 TBG  HG13  CG1  CB    111.93  3.000
 TBG  HG12  CG1  CB    111.69  3.000
 TBG  HG11  CG1  CB    110.24  3.000
 TBG  HG23  CG2  HG22  107.73  3.000
 TBG  HG23  CG2  HG21  107.48  3.000
 TBG  HG22  CG2  HG21  107.52  3.000
 TBG  HG23  CG2  CB    111.33  3.000
 TBG  HG22  CG2  CB    112.47  3.000
 TBG  HG21  CG2  CB    110.11  3.000
 TBG  HG33  CG3  HG32  107.76  3.000
 TBG  HG33  CG3  HG31  108.04  3.000
 TBG  HG32  CG3  HG31  107.52  3.000
 TBG  HG33  CG3  CB    111.68  3.000
 TBG  HG32  CG3  CB    110.99  3.000
 TBG  HG31  CG3  CB    110.69  3.000
 TBG  OXT   C    O     126.30  3.000
 TBG  OXT   C    CA    117.19  3.000
 TBG  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
 TBG  Var_01  HG11  CG1  CB  CA  -177.17  30.0  3
 TBG  Var_02  HG21  CG2  CB  CA   174.00  30.0  3
 TBG  Var_03  HG31  CG3  CB  CA  -178.60  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
 TBG  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
 TBG  plan-1  CA   0.020
 TBG  plan-1  C    0.020
 TBG  plan-1  O    0.020
 TBG  plan-1  OXT  0.020

