# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:20:33 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  21  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   1.6979  -1.3451   0.6163
 HOZ  CA    C  CH1   0  -0.107   1.4393  -0.1797  -0.2209
 HOZ  C     C  CH2   0  -0.256   2.5583   0.8360  -0.0181
 HOZ  N1    N  NH2   0  -0.802   3.8459   0.2726  -0.3867
 HOZ  CB    C  CH2   0  -0.422   0.0784   0.4857   0.0078
 HOZ  CG    C  CH2   0  -0.588  -1.0828  -0.4663  -0.2196
 HOZ  CD    C  C     0   0.553  -2.4324   0.1710  -0.0420
 HOZ  OE1   O  O     0  -0.446  -2.6297   1.2889   0.3653
 HOZ  OE2   O  OH1   0  -0.598  -3.4170  -0.6571  -0.3818
 HOZ  HN1   H  HNH2  0   0.338   1.4728  -1.1322   1.5822
 HOZ  HN2   H  HNH2  0   0.353   1.0996  -2.1164   0.3499
 HOZ  HA    H  HCH1  0   0.220   1.4879  -0.5190  -1.2620
 HOZ  H1    H  HCH2  0   0.182   2.5137   1.1937   1.0234
 HOZ  H2    H  HCH2  0   0.214   2.3603   1.7062  -0.6493
 HOZ  HN11  H  HNH2  0   0.342   4.5807   0.9255  -0.1469
 HOZ  HN12  H  HNH2  0   0.336   4.0035  -0.5494   0.1830
 HOZ  HB1   H  HCH2  0   0.224   0.0406   0.8865   1.0257
 HOZ  HB2   H  HCH2  0   0.229  -0.0117   1.3404  -0.6678
 HOZ  HG1   H  HCH2  0   0.275  -1.0360  -0.9026  -1.2224
 HOZ  HG2   H  HCH2  0   0.273  -1.0346  -1.3147   0.4713
 HOZ  HOE2  H  HOH1  0   0.478  -4.2734  -0.2253  -0.2467

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  1.458  0.020  1.458
 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  1.532  0.020  1.532
 HOZ  CA   HA    single  0.970  0.020  1.090
 HOZ  C    N1    single  1.453  0.020  1.453
 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  1.519  0.020  1.519
 HOZ  CB   HB1   single  0.970  0.020  1.090
 HOZ  CB   HB2   single  0.970  0.020  1.090
 HOZ  CG   CD    single  1.503  0.020  1.503
 HOZ  CG   HG1   single  0.970  0.020  1.090
 HOZ  CG   HG2   single  0.970  0.020  1.090
 HOZ  CD   OE1   double  1.206  0.020  1.206
 HOZ  CD   OE2   single  1.331  0.020  1.331
 HOZ  OE2  HOE2  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
 HOZ  HN2   N    HN1   106.23  3.000
 HOZ  HN2   N    CA    110.69  3.000
 HOZ  HN1   N    CA    109.85  3.000
 HOZ  HA    CA   CB    108.40  3.000
 HOZ  HA    CA   C     107.46  3.000
 HOZ  CB    CA   C     110.04  3.000
 HOZ  HA    CA   N     106.87  3.000
 HOZ  CB    CA   N     114.77  3.000
 HOZ  C     CA   N     109.02  3.000
 HOZ  H2    C    H1    106.26  3.000
 HOZ  H2    C    N1    108.83  3.000
 HOZ  H1    C    N1    113.67  3.000
 HOZ  H2    C    CA    108.70  3.000
 HOZ  H1    C    CA    108.20  3.000
 HOZ  N1    C    CA    110.99  3.000
 HOZ  HN12  N1   HN11  106.11  3.000
 HOZ  HN12  N1   C     108.06  3.000
 HOZ  HN11  N1   C     109.46  3.000
 HOZ  HB2   CB   HB1   106.59  3.000
 HOZ  HB2   CB   CG    109.54  3.000
 HOZ  HB1   CB   CG    110.02  3.000
 HOZ  HB2   CB   CA    108.70  3.000
 HOZ  HB1   CB   CA    109.18  3.000
 HOZ  CG    CB   CA    112.62  3.000
 HOZ  HG2   CG   HG1   105.51  3.000
 HOZ  HG2   CG   CD    107.06  3.000
 HOZ  HG1   CG   CD    108.40  3.000
 HOZ  HG2   CG   CB    110.94  3.000
 HOZ  HG1   CG   CB    110.76  3.000
 HOZ  CD    CG   CB    113.77  3.000
 HOZ  OE2   CD   OE1   122.83  3.000
 HOZ  OE2   CD   CG    111.73  3.000
 HOZ  OE1   CD   CG    125.44  3.000
 HOZ  HOE2  OE2  CD    109.95  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  CONST_01  HOE2  OE2  CD  CG   180.00   0.0  0
 HOZ  Var_01    CD    CG   CB  CA  -178.28  30.0  3
 HOZ  Var_02    OE1   CD   CG  CB    -6.89  30.0  3
 HOZ  Var_03    HN11  N1   C   CA  -173.71  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
 HOZ  plan-1  HOE2  0.020

