# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 10:21:57 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: methyl L-valinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H](N)C(C)C
#
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
 0AA  0AA  'methyl L-valinate        '  L-peptide  22  9  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0AA
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
 0AA  N     N  NH2   0  -0.794  -0.8712   1.8113   0.3810
 0AA  CA    C  CH1   0  -0.176  -0.5496   0.3925   0.3672
 0AA  C     C  C     0   0.597   0.8569   0.2736  -0.1892
 0AA  O     O  O     0  -0.456   1.1762   0.6793  -1.2802
 0AA  CB    C  CH1   0  -0.257  -1.5063  -0.5084  -0.4384
 0AA  CG1   C  CH3   0  -0.664  -1.0730  -1.9708  -0.3788
 0AA  CG2   C  CH3   0  -0.661  -2.9371  -0.3542   0.0633
 0AA  O1    O  O2    0  -0.447   1.6975  -0.3166   0.6461
 0AA  C1    C  CH3   0  -0.428   3.0499  -0.4791   0.2138
 0AA  HN1   H  HNH2  0   0.347  -1.1120   2.1256  -0.5518
 0AA  HA2   H  HNH2  0   0.361  -1.6867   1.9704   0.9574
 0AA  HB    H  HCH1  0   0.253  -0.5467   0.0461   1.4044
 0AA  HA    H  HCH1  0   0.226  -1.4719  -0.1775  -1.4830
 0AA  HG11  H  HCH3  0   0.230  -0.0838  -2.1367  -0.8096
 0AA  HG12  H  HCH3  0   0.222  -1.0512  -2.3315   0.6521
 0AA  HG13  H  HCH3  0   0.236  -1.7688  -2.6002  -0.9343
 0AA  HG21  H  HCH3  0   0.226  -3.3004   0.6686  -0.0401
 0AA  HG22  H  HCH3  0   0.235  -3.6130  -0.9951  -0.5040
 0AA  HG23  H  HCH3  0   0.219  -3.0200  -0.6372   1.1157
 0AA  H1C1  H  HCH3  0   0.239   3.1111  -1.1141  -0.6700
 0AA  H1C2  H  HCH3  0   0.240   3.5177   0.4811  -0.0020
 0AA  H1C3  H  HCH3  0   0.252   3.5717  -0.9568   1.0374

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
 0AA  N    CA    single  1.458  0.019  1.458
 0AA  N    HN1   single  0.890  0.020  1.040
 0AA  N    HA2   single  0.890  0.020  1.040
 0AA  CA   C     single  1.525  0.021  1.525
 0AA  CA   CB    single  1.540  0.027  1.540
 0AA  CA   HB    single  0.970  0.020  1.090
 0AA  C    O     double  1.231  0.020  1.231
 0AA  C    O1    single  1.324  0.020  1.324
 0AA  CB   CG1   single  1.526  0.020  1.526
 0AA  CB   CG2   single  1.524  0.020  1.524
 0AA  CB   HA    single  0.970  0.020  1.090
 0AA  CG1  HG11  single  0.970  0.020  1.090
 0AA  CG1  HG12  single  0.970  0.020  1.090
 0AA  CG1  HG13  single  0.970  0.020  1.090
 0AA  CG2  HG21  single  0.970  0.020  1.090
 0AA  CG2  HG22  single  0.970  0.020  1.090
 0AA  CG2  HG23  single  0.970  0.020  1.090
 0AA  O1   C1    single  1.429  0.020  1.429
 0AA  C1   H1C1  single  0.970  0.020  1.090
 0AA  C1   H1C2  single  0.970  0.020  1.090
 0AA  C1   H1C3  single  0.970  0.020  1.090

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
 0AA  HA2   N    HN1   106.51  3.000
 0AA  HA2   N    CA    109.71  3.000
 0AA  HN1   N    CA    110.26  3.000
 0AA  HB    CA   CB    108.20  3.000
 0AA  HB    CA   C     108.69  3.000
 0AA  CB    CA   C     111.40  1.900
 0AA  HB    CA   N     107.48  3.000
 0AA  CB    CA   N     111.50  1.700
 0AA  C     CA   N     111.00  2.800
 0AA  O1    C    O     123.52  3.000
 0AA  O1    C    CA    113.09  3.000
 0AA  O     C    CA    120.80  1.700
 0AA  HA    CB   CG2   108.22  3.000
 0AA  HA    CB   CG1   108.51  3.000
 0AA  CG2   CB   CG1   110.52  3.000
 0AA  HA    CB   CA    109.00  3.000
 0AA  CG2   CB   CA    110.58  3.000
 0AA  CG1   CB   CA    111.31  3.000
 0AA  HG13  CG1  HG12  107.63  3.000
 0AA  HG13  CG1  HG11  106.83  3.000
 0AA  HG12  CG1  HG11  107.71  3.000
 0AA  HG13  CG1  CB    110.61  3.000
 0AA  HG12  CG1  CB    111.03  3.000
 0AA  HG11  CG1  CB    112.79  3.000
 0AA  HG23  CG2  HG22  107.56  3.000
 0AA  HG23  CG2  HG21  107.99  3.000
 0AA  HG22  CG2  HG21  107.19  3.000
 0AA  HG23  CG2  CB    111.22  3.000
 0AA  HG22  CG2  CB    110.56  3.000
 0AA  HG21  CG2  CB    112.12  3.000
 0AA  C1    O1   C     117.43  3.000
 0AA  H1C3  C1   H1C2  109.37  3.000
 0AA  H1C3  C1   H1C1  109.38  3.000
 0AA  H1C2  C1   H1C1  109.19  3.000
 0AA  H1C3  C1   O1    105.98  3.000
 0AA  H1C2  C1   O1    111.46  3.000
 0AA  H1C1  C1   O1    111.39  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
 0AA  Var_01  HG11  CG1  CB  CA  -61.63  30.0  3
 0AA  Var_02  HG21  CG2  CB  CA   60.71  30.0  3
 0AA  Var_03  H1C1  C1   O1  C   -62.29  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
 0AA  chir_01  CA  N  C  CB  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
 0AA  plan-1  CA  0.020
 0AA  plan-1  C   0.020
 0AA  plan-1  O   0.020
 0AA  plan-1  O1  0.020

