# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 13:36:15 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)C[C@H](O)[C@@H](N)CC(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
 32L  32L  'ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate'  L-peptide  35  14  .  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_32L
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
 32L  N    N  NH2   0  -0.821   1.4332   0.7822   1.5423
 32L  CA   C  CH1   0  -0.085   1.4855   0.3880   0.1373
 32L  CB   C  CH2   0  -0.403   2.7045  -0.4908  -0.1261
 32L  CG   C  CH1   0  -0.248   4.0700   0.1847   0.0364
 32L  CD1  C  CH3   0  -0.635   5.1760  -0.8349  -0.2221
 32L  CD2  C  CH3   0  -0.674   4.2330   1.3930  -0.8805
 32L  CH   C  CH1   0   0.054   0.1860  -0.3752  -0.1697
 32L  OH   O  OH1   0  -0.736  -0.0266  -1.3776   0.7942
 32L  CM   C  CH2   0  -0.594  -1.0064   0.5779  -0.2294
 32L  C    C  C     0   0.578  -2.2761  -0.1262  -0.6263
 32L  O    O  O     0  -0.365  -2.3346  -1.0180  -1.4378
 32L  OXT  O  O2    0  -0.469  -3.3391   0.3749  -0.0139
 32L  C9   C  CH2   0  -0.212  -4.6331  -0.1351  -0.3751
 32L  C10  C  CH3   0  -0.667  -5.6625   0.5944   0.4533
 32L  H1   H  HNH2  0   0.342   2.3558   0.9787   1.9058
 32L  H2   H  HNH2  0   0.329   0.8990   1.6331   1.6607
 32L  H4   H  HCH1  0   0.266   1.5238   1.2500  -0.5423
 32L  H5   H  HCH2  0   0.186   2.6614  -1.3649   0.5320
 32L  H6   H  HCH2  0   0.197   2.6350  -0.8716  -1.1510
 32L  H7   H  HCH1  0   0.239   4.1864   0.5264   1.0718
 32L  H8   H  HCH3  0   0.202   6.1634  -0.3902  -0.0879
 32L  H9   H  HCH3  0   0.224   5.1008  -1.6873   0.4555
 32L  H10  H  HCH3  0   0.249   5.1230  -1.2181  -1.2442
 32L  H11  H  HCH3  0   0.223   3.5296   2.1919  -0.6430
 32L  H12  H  HCH3  0   0.219   5.2372   1.8117  -0.7973
 32L  H13  H  HCH3  0   0.196   4.0754   1.1121  -1.9251
 32L  H14  H  HCH1  0   0.256   0.2864  -0.8609  -1.1452
 32L  H15  H  HOH1  0   0.439   0.3022  -0.9846   1.6201
 32L  H16  H  HCH2  0   0.276  -1.1459   1.1009   0.7190
 32L  H17  H  HCH2  0   0.251  -0.8213   1.3462  -0.9885
 32L  H18  H  HCH2  0   0.216  -4.8045   0.0270  -1.4413
 32L  H19  H  HCH2  0   0.261  -4.6730  -1.2100  -0.1883
 32L  H20  H  HCH3  0   0.243  -5.5233   0.4132   1.5190
 32L  H21  H  HCH3  0   0.187  -5.6328   1.6694   0.2755
 32L  H22  H  HCH3  0   0.277  -6.6561   0.2392   0.1821

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
 32L  CD1  CG   single  1.526  0.020  1.526
 32L  CG   CB   single  1.532  0.020  1.532
 32L  CG   CD2  single  1.526  0.020  1.526
 32L  CB   CA   single  1.521  0.033  1.521
 32L  OH   CH   single  1.407  0.020  1.407
 32L  CA   N    single  1.458  0.019  1.458
 32L  CA   CH   single  1.538  0.020  1.538
 32L  CH   CM   single  1.528  0.020  1.528
 32L  CM   C    single  1.505  0.020  1.505
 32L  C    OXT  single  1.325  0.020  1.325
 32L  C    O    double  1.231  0.020  1.231
 32L  OXT  C9   single  1.437  0.020  1.437
 32L  C9   C10  single  1.509  0.020  1.509
 32L  N    H1   single  0.890  0.020  1.040
 32L  N    H2   single  0.890  0.020  1.040
 32L  CA   H4   single  0.970  0.020  1.090
 32L  CB   H5   single  0.970  0.020  1.090
 32L  CB   H6   single  0.970  0.020  1.090
 32L  CG   H7   single  0.970  0.020  1.090
 32L  CD1  H8   single  0.970  0.020  1.090
 32L  CD1  H9   single  0.970  0.020  1.090
 32L  CD1  H10  single  0.970  0.020  1.090
 32L  CD2  H11  single  0.970  0.020  1.090
 32L  CD2  H12  single  0.970  0.020  1.090
 32L  CD2  H13  single  0.970  0.020  1.090
 32L  CH   H14  single  0.970  0.020  1.090
 32L  OH   H15  single  0.850  0.020  0.980
 32L  CM   H16  single  0.970  0.020  1.090
 32L  CM   H17  single  0.970  0.020  1.090
 32L  C9   H18  single  0.970  0.020  1.090
 32L  C9   H19  single  0.970  0.020  1.090
 32L  C10  H20  single  0.970  0.020  1.090
 32L  C10  H21  single  0.970  0.020  1.090
 32L  C10  H22  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
 32L  H2   N    H1   106.04  3.000
 32L  H2   N    CA   111.02  3.000
 32L  H1   N    CA   111.45  3.000
 32L  H4   CA   CH   107.18  3.000
 32L  H4   CA   CB   108.51  3.000
 32L  CH   CA   CB   110.78  3.000
 32L  H4   CA   N    112.62  3.000
 32L  CH   CA   N    107.20  3.000
 32L  CB   CA   N    110.40  1.500
 32L  H6   CB   H5   106.40  3.000
 32L  H6   CB   CG   108.00  3.000
 32L  H5   CB   CG   108.86  3.000
 32L  H6   CB   CA   108.12  3.000
 32L  H5   CB   CA   108.94  3.000
 32L  CG   CB   CA   116.09  3.000
 32L  H7   CG   CD2  108.03  3.000
 32L  H7   CG   CD1  106.93  3.000
 32L  CD2  CG   CD1  110.48  3.000
 32L  H7   CG   CB   109.40  3.000
 32L  CD2  CG   CB   112.37  3.000
 32L  CD1  CG   CB   109.47  3.000
 32L  H10  CD1  H9   107.66  3.000
 32L  H10  CD1  H8   107.56  3.000
 32L  H9   CD1  H8   107.71  3.000
 32L  H10  CD1  CG   110.95  3.000
 32L  H9   CD1  CG   111.51  3.000
 32L  H8   CD1  CG   111.26  3.000
 32L  H13  CD2  H12  107.71  3.000
 32L  H13  CD2  H11  107.66  3.000
 32L  H12  CD2  H11  107.20  3.000
 32L  H13  CD2  CG   110.83  3.000
 32L  H12  CD2  CG   110.88  3.000
 32L  H11  CD2  CG   112.36  3.000
 32L  H14  CH   CM   108.28  3.000
 32L  H14  CH   OH   107.96  3.000
 32L  CM   CH   OH   110.70  3.000
 32L  H14  CH   CA   108.70  3.000
 32L  CM   CH   CA   110.96  3.000
 32L  OH   CH   CA   110.15  3.000
 32L  H15  OH   CH   104.07  3.000
 32L  H17  CM   H16  106.70  3.000
 32L  H17  CM   C    106.73  3.000
 32L  H16  CM   C    110.20  3.000
 32L  H17  CM   CH   109.43  3.000
 32L  H16  CM   CH   111.38  3.000
 32L  C    CM   CH   112.14  3.000
 32L  OXT  C    O    123.44  3.000
 32L  O    C    CM   124.31  3.000
 32L  OXT  C    CM   112.21  3.000
 32L  C9   OXT  C    118.16  3.000
 32L  H19  C9   H18  107.91  3.000
 32L  H19  C9   C10  110.92  3.000
 32L  H18  C9   C10  110.92  3.000
 32L  H19  C9   OXT  109.83  3.000
 32L  H18  C9   OXT  109.52  3.000
 32L  C10  C9   OXT  107.74  3.000
 32L  H22  C10  H21  107.81  3.000
 32L  H22  C10  H20  107.80  3.000
 32L  H21  C10  H20  108.66  3.000
 32L  H22  C10  C9   109.14  3.000
 32L  H21  C10  C9   111.63  3.000
 32L  H20  C10  C9   111.66  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
 32L  Var_01  CD1  CG   CB   CA    178.40  30.0  1
 32L  Var_02  OXT  C    CM   CH    144.89  30.0  3
 32L  Var_03  C10  C9   OXT  C    -179.83  30.0  3
 32L  Var_04  H8   CD1  CG   CB   -178.49  30.0  3
 32L  Var_05  H11  CD2  CG   CB     64.11  30.0  3
 32L  Var_06  H20  C10  C9   OXT   -62.09  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
 32L  chir_01  CA  CB  N   CH  positiv
 32L  chir_02  CH  OH  CA  CM  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
 32L  plan-1  CM   0.020
 32L  plan-1  C    0.020
 32L  plan-1  O    0.020
 32L  plan-1  OXT  0.020

