# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:12:04 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: (2S)-2-aminohexane-1,1-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[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
 2DO  2DO  (2S)-2-aminohexane-1,1-diol  L-peptide  24  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 PERFECT
;

data_comp_2DO
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
 2DO  N    N  NH2   0  -0.795  18.0856  24.8767  18.3866
 2DO  CA   C  CH1   0  -0.143  17.4001  23.8797  19.1941
 2DO  C    C  CH1   0   0.293  15.9027  23.8784  18.8803
 2DO  CB   C  CH2   0  -0.460  17.6169  24.0220  20.7057
 2DO  CG   C  CH2   0  -0.432  19.0795  23.9701  21.1408
 2DO  CD   C  CH2   0  -0.436  19.8363  22.7054  20.7386
 2DO  CE   C  CH3   0  -0.664  19.2125  21.4187  21.2623
 2DO  O    O  OH1   0  -0.676  15.3157  25.1366  19.1284
 2DO  OXT  O  OH1   0  -0.659  15.7266  23.5757  17.5385
 2DO  H    H  HNH2  0   0.349  19.0865  24.7647  18.4825
 2DO  H2   H  HNH2  0   0.333  17.8741  25.8030  18.7391
 2DO  HCA  H  HCH1  0   0.227  17.7767  22.8969  18.8890
 2DO  HC   H  HCH1  0   0.183  15.4228  23.1206  19.5208
 2DO  HB2  H  HCH2  0   0.217  17.0514  23.2406  21.2241
 2DO  HB3  H  HCH2  0   0.221  17.1930  24.9743  21.0422
 2DO  HG2  H  HCH2  0   0.223  19.1177  24.0725  22.2296
 2DO  HG3  H  HCH2  0   0.215  19.6084  24.8424  20.7458
 2DO  HD2  H  HCH2  0   0.224  20.8607  22.7852  21.1122
 2DO  HD3  H  HCH2  0   0.215  19.9252  22.6497  19.6494
 2DO  HE1  H  HCH3  0   0.215  19.0950  21.4514  22.3474
 2DO  HE2  H  HCH3  0   0.227  19.8338  20.5550  21.0231
 2DO  HE3  H  HCH3  0   0.220  18.2262  21.2375  20.8318
 2DO  HO   H  HOH1  0   0.453  15.0258  25.1714  20.0448
 2DO  HXT  H  HOH1  0   0.450  14.7885  23.4279  17.3778

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
 2DO  N    CA   single  1.458  0.019  1.458
 2DO  N    H    single  0.860  0.020  0.860
 2DO  N    H2   single  0.890  0.020  1.040
 2DO  CA   C    single  1.525  0.021  1.525
 2DO  CA   CB   single  1.521  0.033  1.521
 2DO  CA   HCA  single  0.970  0.020  1.090
 2DO  C    O    single  1.231  0.020  1.231
 2DO  C    OXT  single  1.387  0.020  1.387
 2DO  C    HC   single  0.970  0.020  1.090
 2DO  CB   CG   single  1.527  0.020  1.527
 2DO  CB   HB2  single  0.970  0.020  1.090
 2DO  CB   HB3  single  0.970  0.020  1.090
 2DO  CG   CD   single  1.528  0.020  1.528
 2DO  CG   HG2  single  0.970  0.020  1.090
 2DO  CG   HG3  single  0.970  0.020  1.090
 2DO  CD   CE   single  1.523  0.020  1.523
 2DO  CD   HD2  single  0.970  0.020  1.090
 2DO  CD   HD3  single  0.970  0.020  1.090
 2DO  CE   HE1  single  0.970  0.020  1.090
 2DO  CE   HE2  single  0.970  0.020  1.090
 2DO  CE   HE3  single  0.970  0.020  1.090
 2DO  O    HO   single  0.850  0.020  0.980
 2DO  OXT  HXT  single  0.850  0.020  0.980

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
 2DO  H2   N    H    105.94  3.000
 2DO  H2   N    CA   109.58  3.000
 2DO  H    N    CA   114.00  3.000
 2DO  HCA  CA   CB   108.00  3.000
 2DO  HCA  CA   C    106.17  3.000
 2DO  CB   CA   C    110.50  1.500
 2DO  HCA  CA   N    107.35  3.000
 2DO  CB   CA   N    110.40  1.500
 2DO  C    CA   N    111.00  2.800
 2DO  HC   C    OXT  110.91  3.000
 2DO  HC   C    O    109.26  3.000
 2DO  OXT  C    O    108.19  3.000
 2DO  HC   C    CA   107.91  3.000
 2DO  OXT  C    CA   120.80  1.700
 2DO  O    C    CA   120.80  1.700
 2DO  HB3  CB   HB2  105.97  3.000
 2DO  HB3  CB   CG   108.22  3.000
 2DO  HB2  CB   CG   109.60  3.000
 2DO  HB3  CB   CA   109.19  3.000
 2DO  HB2  CB   CA   109.11  3.000
 2DO  CG   CB   CA   114.40  3.000
 2DO  HG3  CG   HG2  105.53  3.000
 2DO  HG3  CG   CD   109.00  3.000
 2DO  HG2  CG   CD   108.79  3.000
 2DO  HG3  CG   CB   109.46  3.000
 2DO  HG2  CG   CB   108.29  3.000
 2DO  CD   CG   CB   115.32  3.000
 2DO  HD3  CD   HD2  105.53  3.000
 2DO  HD3  CD   CE   109.43  3.000
 2DO  HD2  CD   CE   109.15  3.000
 2DO  HD3  CD   CG   110.14  3.000
 2DO  HD2  CD   CG   108.29  3.000
 2DO  CE   CD   CG   113.95  3.000
 2DO  HE3  CE   HE2  107.27  3.000
 2DO  HE3  CE   HE1  107.44  3.000
 2DO  HE2  CE   HE1  107.63  3.000
 2DO  HE3  CE   CD   112.02  3.000
 2DO  HE2  CE   CD   111.12  3.000
 2DO  HE1  CE   CD   111.14  3.000
 2DO  HO   O    C    108.99  3.000
 2DO  HXT  OXT  C    108.58  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
 2DO  Var_01  CD   CG  CB  CA  -57.45  30.0  3
 2DO  Var_02  CE   CD  CG  CB  -57.87  30.0  3
 2DO  Var_03  HE1  CE  CD  CG  -55.24  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
 2DO  chir_01  CA  N  C  CB  positiv

