# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 15:38:02 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  25  11  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.798  -0.4184   1.5070  -0.1396
 AHH  CA    C  CH1    0  -0.099  -0.2539   0.0613  -0.0681
 AHH  CB    C  CH2    0  -0.403   0.4208  -0.3331   1.2441
 AHH  CG    C  CH2    0  -0.397  -0.3554   0.0903   2.4840
 AHH  O1    O  OH1    0  -0.700   1.7938  -0.0183  -1.3681
 AHH  CD    C  CH2    0  -0.419   0.2615  -0.4194   3.7805
 AHH  CE    C  CH3    0  -0.661  -0.5146   0.0139   5.0167
 AHH  C1    C  CH1    0  -0.091   0.4887  -0.5361  -1.2720
 AHH  C2    C  C      0   0.388  -0.2630  -0.2614  -2.5921
 AHH  O3    O  OC    -1  -0.596  -1.4378  -0.6519  -2.6805
 AHH  HN1   H  HNH2   0   0.342  -1.0294   1.7475  -0.9106
 AHH  HN2   H  HNH2   0   0.327   0.4772   1.9340  -0.3478
 AHH  HCA1  H  HCH1   0   0.209  -1.2562  -0.3786  -0.0672
 AHH  HCB1  H  HCH2   0   0.207   1.4330   0.0837   1.2842
 AHH  HCB2  H  HCH2   0   0.205   0.5425  -1.4220   1.2528
 AHH  HCG1  H  HCH2   0   0.197  -1.3856  -0.2768   2.4072
 AHH  HCG2  H  HCH2   0   0.209  -0.4268   1.1803   2.5140
 AHH  HO11  H  HOH1   0   0.426   1.7901   0.3746  -2.2616
 AHH  HCD1  H  HCH2   0   0.207   1.2954  -0.0673   3.8568
 AHH  HCD2  H  HCH2   0   0.207   0.3180  -1.5121   3.7503
 AHH  HCE1  H  HCH3   0   0.224  -0.0671  -0.3784   5.9307
 AHH  HCE2  H  HCH3   0   0.215  -0.5437   1.1017   5.1042
 AHH  HCE3  H  HCH3   0   0.214  -1.5472  -0.3387   4.9768
 AHH  HC11  H  HCH1   0   0.193   0.5262  -1.6296  -1.1359
 AHH  O2    O  O      0  -0.608   0.4047   0.3411  -3.4646

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  1.535  0.020  1.535
 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  1.407  0.020  1.407
 AHH  O1  HO11  single  0.850  0.020  0.980
 AHH  O2  C2    deloc   1.253  0.020  1.253
 AHH  CD  CE    single  1.523  0.020  1.523
 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  1.544  0.020  1.544
 AHH  C1  HC11  single  0.970  0.020  1.090
 AHH  C2  O3    deloc   1.241  0.020  1.241

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   106.07  3.000
 AHH  HN2   N   CA    109.17  3.000
 AHH  HN1   N   CA    109.95  3.000
 AHH  HCA1  CA  C1    106.69  3.000
 AHH  HCA1  CA  CB    107.46  3.000
 AHH  C1    CA  CB    111.07  3.000
 AHH  HCA1  CA  N     107.19  3.000
 AHH  C1    CA  N     113.72  3.000
 AHH  CB    CA  N     110.40  1.500
 AHH  HCB2  CB  HCB1  105.98  3.000
 AHH  HCB2  CB  CG    109.06  3.000
 AHH  HCB1  CB  CG    109.59  3.000
 AHH  HCB2  CB  CA    108.21  3.000
 AHH  HCB1  CB  CA    109.96  3.000
 AHH  CG    CB  CA    113.74  3.000
 AHH  HCG2  CG  HCG1  105.93  3.000
 AHH  HCG2  CG  CD    109.69  3.000
 AHH  HCG1  CG  CD    109.15  3.000
 AHH  HCG2  CG  CB    109.45  3.000
 AHH  HCG1  CG  CB    109.19  3.000
 AHH  CD    CG  CB    113.17  3.000
 AHH  HO11  O1  C1    101.95  3.000
 AHH  HCD2  CD  HCD1  105.92  3.000
 AHH  HCD2  CD  CE    109.44  3.000
 AHH  HCD1  CD  CE    109.47  3.000
 AHH  HCD2  CD  CG    109.35  3.000
 AHH  HCD1  CD  CG    109.52  3.000
 AHH  CE    CD  CG    112.91  3.000
 AHH  HCE3  CE  HCE2  107.43  3.000
 AHH  HCE3  CE  HCE1  107.61  3.000
 AHH  HCE2  CE  HCE1  107.59  3.000
 AHH  HCE3  CE  CD    111.13  3.000
 AHH  HCE2  CE  CD    111.24  3.000
 AHH  HCE1  CE  CD    111.64  3.000
 AHH  HC11  C1  C2    107.37  3.000
 AHH  HC11  C1  O1    109.99  3.000
 AHH  C2    C1  O1    109.13  3.000
 AHH  HC11  C1  CA    107.79  3.000
 AHH  C2    C1  CA    111.45  3.000
 AHH  O1    C1  CA    111.03  3.000
 AHH  O3    C2  C1    117.76  3.000
 AHH  O3    C2  O2    127.31  3.000
 AHH  C1    C2  O2    114.93  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  Var_01  CD    CG  CB  CA  174.72  30.0  3
 AHH  Var_02  CE    CD  CG  CB  179.68  30.0  3
 AHH  Var_03  HCE1  CE  CD  CG  178.86  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  O2  0.020

