# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 08:05:30 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: (2S,4S)-2-amino-4,5-dihydroxy-4-methylpentanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@](O)(CO)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
 G5G  G5G  '(2S,4S)-2-amino-4,5-dihydroxy-4-methylpentanoic acid (non-preferred name)'  L-peptide  23  11  .  2019-03-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G5G
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
 G5G  CG   C  CT     0   0.174  154.1130  149.4196  126.3451
 G5G  CB   C  CH2    0  -0.416  152.6614  148.9376  126.3873
 G5G  CA   C  CH1    0  -0.177  152.2512  147.8877  125.3593
 G5G  N    N  NH2    0  -0.817  150.7879  147.9213  125.2320
 G5G  C    C  C      0   0.396  152.6205  146.4318  125.7571
 G5G  O    O  O      0  -0.613  152.9318  145.6723  124.8155
 G5G  O1   O  OH1    0  -0.681  154.2861  150.1166  125.1186
 G5G  CD1  C  CH2    0  -0.163  155.0921  148.2495  126.4061
 G5G  CD2  C  CH3    0  -0.666  154.3522  150.3731  127.5192
 G5G  O2   O  OH1    0  -0.677  156.4082  148.7642  126.3538
 G5G  O3   O  OC    -1  -0.598  152.5323  146.1249  126.9622
 G5G  H1   H  HCH2   0   0.214  152.0366  149.8293  126.2583
 G5G  H2   H  HCH2   0   0.219  152.4403  148.5551  127.3859
 G5G  H3   H  HCH1   0   0.181  152.7421  148.1130  124.4022
 G5G  H5   H  HNH2   0   0.334  150.5113  148.8225  124.8595
 G5G  H4   H  HNH2   0   0.334  150.4997  147.2456  124.5337
 G5G  H8   H  HOH1   0   0.434  155.2265  150.3054  125.0250
 G5G  H10  H  HCH2   0   0.188  154.9177  147.6762  127.3247
 G5G  H9   H  HCH2   0   0.210  154.9113  147.5751  125.5611
 G5G  H11  H  HCH3   0   0.216  154.2423  149.8574  128.4744
 G5G  H12  H  HCH3   0   0.229  155.3509  150.8110  127.4914
 G5G  H13  H  HCH3   0   0.225  153.6295  151.1911  127.4977
 G5G  H14  H  HOH1   0   0.454  157.0082  148.0435  126.1447

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
 G5G  O    C    deloc   1.231  0.020  1.231
 G5G  O1   CG   single  1.421  0.020  1.421
 G5G  C    CA   single  1.525  0.021  1.525
 G5G  CA   N    single  1.458  0.019  1.458
 G5G  CA   CB   single  1.530  0.020  1.530
 G5G  CG   CB   single  1.530  0.020  1.530
 G5G  CG   CD1  single  1.527  0.020  1.527
 G5G  CG   CD2  single  1.531  0.020  1.531
 G5G  CD1  O2   single  1.414  0.020  1.414
 G5G  C    O3   deloc   1.247  0.020  1.247
 G5G  CB   H1   single  0.970  0.020  1.090
 G5G  CB   H2   single  0.970  0.020  1.090
 G5G  CA   H3   single  0.970  0.020  1.090
 G5G  N    H5   single  0.890  0.020  1.040
 G5G  N    H4   single  0.890  0.020  1.040
 G5G  O1   H8   single  0.850  0.020  0.980
 G5G  CD1  H10  single  0.970  0.020  1.090
 G5G  CD1  H9   single  0.970  0.020  1.090
 G5G  CD2  H11  single  0.970  0.020  1.090
 G5G  CD2  H12  single  0.970  0.020  1.090
 G5G  CD2  H13  single  0.970  0.020  1.090
 G5G  O2   H14  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
 G5G  CD2  CG   CD1  110.26  3.000
 G5G  CD2  CG   O1   109.71  3.000
 G5G  CD1  CG   O1   109.40  3.000
 G5G  CD2  CG   CB   108.85  3.000
 G5G  CD1  CG   CB   111.46  3.000
 G5G  O1   CG   CB   107.09  3.000
 G5G  H2   CB   H1   106.09  3.000
 G5G  H2   CB   CA   108.71  3.000
 G5G  H1   CB   CA   109.11  3.000
 G5G  H2   CB   CG   109.12  3.000
 G5G  H1   CB   CG   106.32  3.000
 G5G  CA   CB   CG   116.95  3.000
 G5G  H3   CA   C    107.99  3.000
 G5G  H3   CA   N    111.39  3.000
 G5G  C    CA   N    111.00  2.800
 G5G  H3   CA   CB   109.01  3.000
 G5G  N    CA   CB   110.50  1.700
 G5G  C    CA   CB   110.10  1.900
 G5G  H4   N    H5   105.19  3.000
 G5G  H4   N    CA   109.13  3.000
 G5G  H5   N    CA   108.90  3.000
 G5G  O3   C    O    126.63  3.000
 G5G  O3   C    CA   117.47  3.000
 G5G  O    C    CA   120.80  1.700
 G5G  H8   O1   CG   107.38  3.000
 G5G  H9   CD1  H10  107.32  3.000
 G5G  H9   CD1  O2   110.43  3.000
 G5G  H10  CD1  O2   111.67  3.000
 G5G  H9   CD1  CG   109.57  3.000
 G5G  H10  CD1  CG   109.39  3.000
 G5G  O2   CD1  CG   108.44  3.000
 G5G  H13  CD2  H12  107.75  3.000
 G5G  H13  CD2  H11  107.74  3.000
 G5G  H12  CD2  H11  107.71  3.000
 G5G  H13  CD2  CG   110.37  3.000
 G5G  H12  CD2  CG   111.93  3.000
 G5G  H11  CD2  CG   111.17  3.000
 G5G  H14  O2   CD1  108.43  3.000

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
 G5G  chir_01  CG  CB  CD1  CD2  positiv
 G5G  chir_02  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
 G5G  plan-1  CA  0.020
 G5G  plan-1  C   0.020
 G5G  plan-1  O   0.020
 G5G  plan-1  O3  0.020

