# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:16:10 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (4S)-4,5-diaminopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H](N)CCC(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
 HOZ  HOZ  '(4S)-4,5-diaminopentanoic acid'  ligand  20  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HOZ
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
 HOZ  N     N  NH2    0  -0.796   1.6938  -1.3353   0.6648
 HOZ  CA    C  CH1    0  -0.105   1.4253  -0.1855  -0.1950
 HOZ  C     C  CH2    0  -0.255   2.5398   0.8379  -0.0080
 HOZ  N1    N  NH2    0  -0.803   3.8330   0.2756  -0.3621
 HOZ  CB    C  CH2    0  -0.405   0.0554   0.4645   0.0178
 HOZ  CG    C  CH2    0  -0.583  -1.1100  -0.4781  -0.2353
 HOZ  CD    C  C      0   0.410  -2.5123   0.1369  -0.0830
 HOZ  OE1   O  O      0  -0.611  -2.6156   1.1974   0.5650
 HOZ  OE2   O  OC    -1  -0.632  -3.4514  -0.4999  -0.6066
 HOZ  HN1   H  HNH2   0   0.333   1.4890  -1.0879   1.6277
 HOZ  HN2   H  HNH2   0   0.349   1.0626  -2.0931   0.4365
 HOZ  HA    H  HCH1   0   0.207   1.4813  -0.5453  -1.2296
 HOZ  H1    H  HCH2   0   0.178   2.4909   1.2140   1.0271
 HOZ  H2    H  HCH2   0   0.210   2.3387   1.6965  -0.6546
 HOZ  HN11  H  HNH2   0   0.340   4.5656   0.9276  -0.1128
 HOZ  HN12  H  HNH2   0   0.334   3.9824  -0.5466   0.2096
 HOZ  HB1   H  HCH2   0   0.200   0.0023   0.8607   1.0372
 HOZ  HB2   H  HCH2   0   0.202  -0.0253   1.3288  -0.6493
 HOZ  HG1   H  HCH2   0   0.209  -1.0234  -0.9158  -1.2357
 HOZ  HG2   H  HCH2   0   0.217  -1.0572  -1.3292   0.4553

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
 HOZ  N   CA    single  1.461  0.020  1.461
 HOZ  N   HN1   single  0.890  0.020  1.040
 HOZ  N   HN2   single  0.890  0.020  1.040
 HOZ  CA  C     single  1.525  0.020  1.525
 HOZ  CA  CB    single  1.531  0.020  1.531
 HOZ  CA  HA    single  0.970  0.020  1.090
 HOZ  C   N1    single  1.454  0.020  1.454
 HOZ  C   H1    single  0.970  0.020  1.090
 HOZ  C   H2    single  0.970  0.020  1.090
 HOZ  N1  HN11  single  0.890  0.020  1.040
 HOZ  N1  HN12  single  0.890  0.020  1.040
 HOZ  CB  CG    single  1.520  0.020  1.520
 HOZ  CB  HB1   single  0.970  0.020  1.090
 HOZ  CB  HB2   single  0.970  0.020  1.090
 HOZ  CG  CD    single  1.539  0.020  1.539
 HOZ  CG  HG1   single  0.970  0.020  1.090
 HOZ  CG  HG2   single  0.970  0.020  1.090
 HOZ  CD  OE1   deloc   1.247  0.020  1.247
 HOZ  CD  OE2   deloc   1.250  0.020  1.250

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
 HOZ  HN2   N   HN1   105.70  3.000
 HOZ  HN2   N   CA    109.99  3.000
 HOZ  HN1   N   CA    109.24  3.000
 HOZ  HA    CA  CB    108.43  3.000
 HOZ  HA    CA  C     107.37  3.000
 HOZ  CB    CA  C     110.61  3.000
 HOZ  HA    CA  N     106.72  3.000
 HOZ  CB    CA  N     114.63  3.000
 HOZ  C     CA  N     108.77  3.000
 HOZ  H2    C   H1    106.21  3.000
 HOZ  H2    C   N1    108.86  3.000
 HOZ  H1    C   N1    113.58  3.000
 HOZ  H2    C   CA    108.67  3.000
 HOZ  H1    C   CA    108.17  3.000
 HOZ  N1    C   CA    111.15  3.000
 HOZ  HN12  N1  HN11  106.11  3.000
 HOZ  HN12  N1  C     107.92  3.000
 HOZ  HN11  N1  C     109.55  3.000
 HOZ  HB2   CB  HB1   106.14  3.000
 HOZ  HB2   CB  CG    109.36  3.000
 HOZ  HB1   CB  CG    110.01  3.000
 HOZ  HB2   CB  CA    108.45  3.000
 HOZ  HB1   CB  CA    109.05  3.000
 HOZ  CG    CB  CA    113.55  3.000
 HOZ  HG2   CG  HG1   105.13  3.000
 HOZ  HG2   CG  CD    106.95  3.000
 HOZ  HG1   CG  CD    108.79  3.000
 HOZ  HG2   CG  CB    109.83  3.000
 HOZ  HG1   CG  CB    109.83  3.000
 HOZ  CD    CG  CB    115.75  3.000
 HOZ  OE2   CD  OE1   126.07  3.000
 HOZ  OE2   CD  CG    116.09  3.000
 HOZ  OE1   CD  CG    117.82  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
 HOZ  Var_01  CD    CG  CB  CA  -177.98  30.0  3
 HOZ  Var_02  OE1   CD  CG  CB   -19.03  30.0  3
 HOZ  Var_03  HN11  N1  C   CA  -172.44  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
 HOZ  chir_01  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
 HOZ  plan-1  CG   0.020
 HOZ  plan-1  CD   0.020
 HOZ  plan-1  OE1  0.020
 HOZ  plan-1  OE2  0.020

