# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:07:32 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: N-ethyl-L-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN[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
 66E  66E  'N-ethyl-L-valine         '  L-peptide  24  10  .  2019-03-22  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_66E
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
 66E  C1   C  CH2    0  -0.290  -19.3193  33.4318  18.5834
 66E  N    N  NH1    0  -0.596  -19.5286  34.8724  18.6156
 66E  CA   C  CH1    0  -0.165  -20.9069  35.3813  18.5813
 66E  CB   C  CH1    0  -0.228  -21.4838  35.5022  17.1667
 66E  CG1  C  CH3    0  -0.655  -22.7764  36.3158  17.1992
 66E  CG2  C  CH3    0  -0.646  -20.4991  36.1491  16.1985
 66E  C    C  C      0   0.398  -21.8091  34.6084  19.5859
 66E  O    O  O      0  -0.603  -22.6065  33.7582  19.1391
 66E  C2   C  CH3    0  -0.663  -19.4410  32.8099  17.1998
 66E  H1   H  HCH2   0   0.186  -19.9702  32.8780  19.2752
 66E  H2   H  HCH2   0   0.213  -18.3008  33.2632  18.9417
 66E  H3   H  HNH1   0   0.338  -19.1100  35.2148  19.4693
 66E  H5   H  HCH1   0   0.190  -20.8217  36.4097  18.9563
 66E  H6   H  HCH1   0   0.204  -21.7332  34.5065  16.7912
 66E  H7   H  HCH3   0   0.225  -23.5278  35.8593  17.8420
 66E  H8   H  HCH3   0   0.201  -22.5903  37.3291  17.5666
 66E  H9   H  HCH3   0   0.215  -23.2079  36.4066  16.2003
 66E  H10  H  HCH3   0   0.227  -19.5969  35.5539  16.0740
 66E  H11  H  HCH3   0   0.208  -20.9538  36.2791  15.2140
 66E  H12  H  HCH3   0   0.199  -20.1954  37.1389  16.5509
 66E  H14  H  HCH3   0   0.221  -19.1503  31.7589  17.2382
 66E  H15  H  HCH3   0   0.222  -20.4605  32.8506  16.8183
 66E  H16  H  HCH3   0   0.215  -18.7910  33.3131  16.4830
 66E  O1   O  OC    -1  -0.616  -21.6131  34.8754  20.7911

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
 66E  CG2  CB   single  1.525  0.020  1.525
 66E  C2   C1   single  1.522  0.020  1.522
 66E  CB   CG1  single  1.528  0.020  1.528
 66E  CB   CA   single  1.521  0.033  1.521
 66E  C1   N    single  1.456  0.020  1.456
 66E  CA   N    single  1.458  0.019  1.458
 66E  CA   C    single  1.525  0.021  1.525
 66E  O    C    deloc   1.231  0.020  1.231
 66E  C1   H1   single  0.970  0.020  1.090
 66E  C1   H2   single  0.970  0.020  1.090
 66E  N    H3   single  0.890  0.020  1.040
 66E  CA   H5   single  0.970  0.020  1.090
 66E  CB   H6   single  0.970  0.020  1.090
 66E  CG1  H7   single  0.970  0.020  1.090
 66E  CG1  H8   single  0.970  0.020  1.090
 66E  CG1  H9   single  0.970  0.020  1.090
 66E  CG2  H10  single  0.970  0.020  1.090
 66E  CG2  H11  single  0.970  0.020  1.090
 66E  CG2  H12  single  0.970  0.020  1.090
 66E  C2   H14  single  0.970  0.020  1.090
 66E  C2   H15  single  0.970  0.020  1.090
 66E  C2   H16  single  0.970  0.020  1.090
 66E  C    O1   deloc   1.250  0.020  1.250

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
 66E  H2   C1   H1   105.53  3.000
 66E  H2   C1   C2   108.04  3.000
 66E  H1   C1   C2   108.60  3.000
 66E  H2   C1   N    106.22  3.000
 66E  H1   C1   N    113.53  3.000
 66E  C2   C1   N    114.39  3.000
 66E  H3   N    CA   106.91  3.000
 66E  H3   N    C1   107.12  3.000
 66E  CA   N    C1   118.49  3.000
 66E  H5   CA   C    106.84  3.000
 66E  H5   CA   CB   105.70  3.000
 66E  C    CA   CB   110.50  1.500
 66E  H5   CA   N    104.11  3.000
 66E  C    CA   N    111.00  2.800
 66E  CB   CA   N    110.40  1.500
 66E  H6   CB   CG2  108.40  3.000
 66E  H6   CB   CG1  107.42  3.000
 66E  CG2  CB   CG1  109.51  3.000
 66E  H6   CB   CA   109.34  3.000
 66E  CG1  CB   CA   109.93  3.000
 66E  CG2  CB   CA   112.11  3.000
 66E  H9   CG1  H8   107.30  3.000
 66E  H9   CG1  H7   107.59  3.000
 66E  H8   CG1  H7   107.90  3.000
 66E  H9   CG1  CB   111.05  3.000
 66E  H8   CG1  CB   110.89  3.000
 66E  H7   CG1  CB   111.91  3.000
 66E  H12  CG2  H11  107.36  3.000
 66E  H12  CG2  H10  107.56  3.000
 66E  H11  CG2  H10  107.89  3.000
 66E  H12  CG2  CB   111.02  3.000
 66E  H11  CG2  CB   110.73  3.000
 66E  H10  CG2  CB   112.09  3.000
 66E  O1   C    O    126.21  3.000
 66E  O1   C    CA   115.19  3.000
 66E  O    C    CA   120.80  1.700
 66E  H16  C2   H15  108.08  3.000
 66E  H16  C2   H14  107.98  3.000
 66E  H15  C2   H14  107.32  3.000
 66E  H16  C2   C1   111.18  3.000
 66E  H15  C2   C1   112.21  3.000
 66E  H14  C2   C1   109.90  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
 66E  Var_01  C2   C1   N   CA   79.08  30.0  1
 66E  Var_02  H14  C2   C1  N   172.97  30.0  3
 66E  Var_03  H10  CG2  CB  CA   62.88  30.0  3
 66E  Var_04  H7   CG1  CB  CA  -59.30  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
 66E  chir_01  CA  CB  N  C  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
 66E  plan-1  CA  0.020
 66E  plan-1  C   0.020
 66E  plan-1  O   0.020
 66E  plan-1  O1  0.020

