# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 10:36:38 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2S,3R)-3-amino-2-hydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](N)[C@H](O)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
 AHH  AHH  '(2S,3R)-3-amino-2-hydroxyheptanoic acid'  L-peptide  26  11  .  2022-03-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AHH
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
 AHH  N     N  NH2   0  -0.791  -0.3603   1.5660  -0.1421
 AHH  CA    C  CH1   0  -0.123  -0.2800   0.1187  -0.1246
 AHH  CB    C  CH2   0  -0.421   0.3444  -0.3668   1.1811
 AHH  CG    C  CH2   0  -0.399  -0.3600   0.1374   2.4333
 AHH  O1    O  OH1   0  -0.652   1.8016   0.0064  -1.4266
 AHH  CD    C  CH2   0  -0.420   0.2211  -0.4617   3.7085
 AHH  CE    C  CH3   0  -0.662  -0.4506   0.0636   4.9694
 AHH  C1    C  CH1   0  -0.072   0.4973  -0.4878  -1.3249
 AHH  C2    C  C     0   0.498  -0.2629  -0.2542  -2.6161
 AHH  O3    O  OH1   0  -0.587  -1.3308  -1.0317  -2.7131
 AHH  HN1   H  HNH2  0   0.352  -0.7773   1.9212  -0.9929
 AHH  HN2   H  HNH2  0   0.340   0.5559   1.9867  -0.0519
 AHH  HCA1  H  HCH1  0   0.239  -1.3029  -0.2694  -0.1701
 AHH  HCB1  H  HCH2  0   0.220   1.4000  -0.0772   1.2139
 AHH  HCB2  H  HCH2  0   0.223   0.3317  -1.4614   1.1763
 AHH  HCG1  H  HCH2  0   0.204  -1.4282  -0.0992   2.3735
 AHH  HCG2  H  HCH2  0   0.214  -0.2939   1.2271   2.4802
 AHH  HO11  H  HOH1  0   0.441   1.7644   0.9242  -1.7185
 AHH  HCD1  H  HCH2  0   0.210   1.2942  -0.2497   3.7511
 AHH  HCD2  H  HCH2  0   0.210   0.1313  -1.5519   3.6723
 AHH  HCE1  H  HCH3  0   0.226  -0.0197  -0.3804   5.8675
 AHH  HCE2  H  HCH3  0   0.216  -0.3426   1.1468   5.0517
 AHH  HCE3  H  HCH3  0   0.216  -1.5193  -0.1593   4.9704
 AHH  HC11  H  HCH1  0   0.271   0.5765  -1.5683  -1.1696
 AHH  HO31  H  HOH1  0   0.486  -1.8179  -0.8355  -3.5278
 AHH  O2    O  O     0  -0.439   0.0518   0.5659  -3.4424

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
 AHH  N   CA    single  1.458  0.019  1.458
 AHH  N   HN1   single  0.890  0.020  1.040
 AHH  N   HN2   single  0.890  0.020  1.040
 AHH  CA  CB    single  1.521  0.033  1.521
 AHH  CA  C1    single  1.553  0.020  1.553
 AHH  CA  HCA1  single  0.970  0.020  1.090
 AHH  CB  CG    single  1.523  0.020  1.523
 AHH  CB  HCB1  single  0.970  0.020  1.090
 AHH  CB  HCB2  single  0.970  0.020  1.090
 AHH  CG  CD    single  1.524  0.020  1.524
 AHH  CG  HCG1  single  0.970  0.020  1.090
 AHH  CG  HCG2  single  0.970  0.020  1.090
 AHH  O1  C1    single  1.398  0.020  1.398
 AHH  O1  HO11  single  0.850  0.020  0.980
 AHH  O2  C2    double  1.206  0.020  1.206
 AHH  CD  CE    single  1.522  0.020  1.522
 AHH  CD  HCD1  single  0.970  0.020  1.090
 AHH  CD  HCD2  single  0.970  0.020  1.090
 AHH  CE  HCE1  single  0.970  0.020  1.090
 AHH  CE  HCE2  single  0.970  0.020  1.090
 AHH  CE  HCE3  single  0.970  0.020  1.090
 AHH  C1  C2    single  1.516  0.020  1.516
 AHH  C1  HC11  single  0.970  0.020  1.090
 AHH  C2  O3    single  1.324  0.020  1.324
 AHH  O3  HO31  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
 AHH  HN2   N   HN1   107.58  3.000
 AHH  HN2   N   CA    111.33  3.000
 AHH  HN1   N   CA    112.54  3.000
 AHH  HCA1  CA  C1    107.28  3.000
 AHH  HCA1  CA  CB    107.75  3.000
 AHH  C1    CA  CB    109.39  3.000
 AHH  HCA1  CA  N     107.55  3.000
 AHH  C1    CA  N     114.09  3.000
 AHH  CB    CA  N     110.40  1.500
 AHH  HCB2  CB  HCB1  106.01  3.000
 AHH  HCB2  CB  CG    109.23  3.000
 AHH  HCB1  CB  CG    109.50  3.000
 AHH  HCB2  CB  CA    108.03  3.000
 AHH  HCB1  CB  CA    109.62  3.000
 AHH  CG    CB  CA    114.13  3.000
 AHH  HCG2  CG  HCG1  106.06  3.000
 AHH  HCG2  CG  CD    109.45  3.000
 AHH  HCG1  CG  CD    109.42  3.000
 AHH  HCG2  CG  CB    109.73  3.000
 AHH  HCG1  CG  CB    109.55  3.000
 AHH  CD    CG  CB    112.43  3.000
 AHH  HO11  O1  C1    108.82  3.000
 AHH  HCD2  CD  HCD1  105.95  3.000
 AHH  HCD2  CD  CE    109.56  3.000
 AHH  HCD1  CD  CE    109.48  3.000
 AHH  HCD2  CD  CG    109.43  3.000
 AHH  HCD1  CD  CG    109.28  3.000
 AHH  CE    CD  CG    112.90  3.000
 AHH  HCE3  CE  HCE2  107.42  3.000
 AHH  HCE3  CE  HCE1  107.63  3.000
 AHH  HCE2  CE  HCE1  107.62  3.000
 AHH  HCE3  CE  CD    111.24  3.000
 AHH  HCE2  CE  CD    111.17  3.000
 AHH  HCE1  CE  CD    111.55  3.000
 AHH  HC11  C1  C2    108.01  3.000
 AHH  HC11  C1  O1    106.96  3.000
 AHH  C2    C1  O1    110.56  3.000
 AHH  HC11  C1  CA    108.18  3.000
 AHH  C2    C1  CA    110.30  3.000
 AHH  O1    C1  CA    112.64  3.000
 AHH  O3    C2  C1    112.09  3.000
 AHH  O3    C2  O2    124.01  3.000
 AHH  C1    C2  O2    123.87  3.000
 AHH  HO31  O3  C2    110.36  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
 AHH  CONST_01  HO31  O3  C2  O2    0.00   0.0  0
 AHH  Var_01    CD    CG  CB  CA  175.22  30.0  3
 AHH  Var_02    CE    CD  CG  CB  178.46  30.0  3
 AHH  Var_03    HCE1  CE  CD  CG  179.89  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
 AHH  chir_01  CA  N   CB  C1  positiv
 AHH  chir_02  C1  O1  CA  C2  negativ

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
 AHH  plan-1  C1    0.020
 AHH  plan-1  C2    0.020
 AHH  plan-1  O3    0.020
 AHH  plan-1  HO31  0.020
 AHH  plan-1  O2    0.020

