# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 07:53:22 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N[C@@H](CCCN)C(O)=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
 AQQ  AQQ  '(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid'  ligand  28  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AQQ
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
 AQQ  O    O  O      0  -0.608   1.7614  -2.5210   0.8510
 AQQ  C    C  C      0   0.399   2.4657  -1.5944   0.3990
 AQQ  CA   C  CH1    0  -0.189   1.7394  -0.4323  -0.3132
 AQQ  CB   C  CH3    0  -0.687   1.8723  -0.6534  -1.8276
 AQQ  N    N  NH1    0  -0.618   0.3793  -0.3176   0.1801
 AQQ  CAN  C  CH1    0  -0.148  -0.5204   0.5310  -0.5712
 AQQ  CAL  C  C      0   0.394  -0.0174   1.9893  -0.6517
 AQQ  OAF  O  OC    -1  -0.623  -0.2172   2.5851  -1.7323
 AQQ  OAD  O  O      0  -0.612   0.5002   2.4763   0.3723
 AQQ  CAI  C  CH2    0  -0.427  -1.8990   0.5407   0.0965
 AQQ  CAH  C  CH2    0  -0.438  -2.5956  -0.8151   0.1250
 AQQ  CAG  C  CH2    0  -0.268  -4.0191  -0.7224   0.6545
 AQQ  NAB  N  NH2    0  -0.801  -4.6588  -2.0309   0.6669
 AQQ  OXT  O  OC    -1  -0.624   3.7119  -1.5356   0.4228
 AQQ  H1   H  HCH1   0   0.200   2.2697   0.4935  -0.0697
 AQQ  H2   H  HCH3   0   0.220   2.9223  -0.7508  -2.1069
 AQQ  H3   H  HCH3   0   0.208   1.3546  -1.5646  -2.1382
 AQQ  H4   H  HCH3   0   0.223   1.4583   0.1784  -2.3993
 AQQ  H5   H  HNH1   0   0.324   0.0061  -1.2556   0.2506
 AQQ  H7   H  HCH1   0   0.166  -0.6712   0.1787  -1.6046
 AQQ  H9   H  HCH2   0   0.205  -1.7969   0.9282   1.1150
 AQQ  H10  H  HCH2   0   0.209  -2.5356   1.2471  -0.4473
 AQQ  H11  H  HCH2   0   0.210  -2.6185  -1.2413  -0.8833
 AQQ  H12  H  HCH2   0   0.209  -2.0384  -1.5204   0.7514
 AQQ  H13  H  HCH2   0   0.185  -3.9999  -0.2345   1.6404
 AQQ  H14  H  HCH2   0   0.210  -4.5993  -0.0649   0.0005
 AQQ  H15  H  HNH2   0   0.336  -4.1947  -2.6211   1.3469
 AQQ  H16  H  HNH2   0   0.344  -5.6112  -1.9379   0.9964

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
 AQQ  CB   CA   single  1.536  0.020  1.536
 AQQ  O    C    deloc   1.249  0.020  1.249
 AQQ  C    OXT  deloc   1.248  0.020  1.248
 AQQ  C    CA   single  1.544  0.020  1.544
 AQQ  CA   N    single  1.451  0.020  1.451
 AQQ  N    CAN  single  1.447  0.020  1.447
 AQQ  OAD  CAL  deloc   1.246  0.020  1.246
 AQQ  CAN  CAL  single  1.545  0.020  1.545
 AQQ  CAN  CAI  single  1.532  0.020  1.532
 AQQ  CAL  OAF  deloc   1.250  0.020  1.250
 AQQ  CAI  CAH  single  1.525  0.020  1.525
 AQQ  CAH  CAG  single  1.522  0.020  1.522
 AQQ  CAG  NAB  single  1.457  0.020  1.457
 AQQ  CA   H1   single  0.970  0.020  1.090
 AQQ  CB   H2   single  0.970  0.020  1.090
 AQQ  CB   H3   single  0.970  0.020  1.090
 AQQ  CB   H4   single  0.970  0.020  1.090
 AQQ  N    H5   single  0.890  0.020  1.040
 AQQ  CAN  H7   single  0.970  0.020  1.090
 AQQ  CAI  H9   single  0.970  0.020  1.090
 AQQ  CAI  H10  single  0.970  0.020  1.090
 AQQ  CAH  H11  single  0.970  0.020  1.090
 AQQ  CAH  H12  single  0.970  0.020  1.090
 AQQ  CAG  H13  single  0.970  0.020  1.090
 AQQ  CAG  H14  single  0.970  0.020  1.090
 AQQ  NAB  H15  single  0.890  0.020  1.040
 AQQ  NAB  H16  single  0.890  0.020  1.040

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
 AQQ  OXT  C    CA   116.30  3.000
 AQQ  CA   C    O    117.39  3.000
 AQQ  OXT  C    O    126.26  3.000
 AQQ  H1   CA   N    108.16  3.000
 AQQ  H1   CA   CB   107.40  3.000
 AQQ  N    CA   CB   115.31  3.000
 AQQ  H1   CA   C    107.82  3.000
 AQQ  N    CA   C    110.09  3.000
 AQQ  CB   CA   C    107.79  3.000
 AQQ  H4   CB   H3   107.88  3.000
 AQQ  H4   CB   H2   107.41  3.000
 AQQ  H3   CB   H2   107.98  3.000
 AQQ  H4   CB   CA   111.96  3.000
 AQQ  H3   CB   CA   111.04  3.000
 AQQ  H2   CB   CA   110.40  3.000
 AQQ  H5   N    CAN  110.52  3.000
 AQQ  H5   N    CA   107.22  3.000
 AQQ  CAN  N    CA   116.91  3.000
 AQQ  H7   CAN  CAI  106.71  3.000
 AQQ  H7   CAN  CAL  107.31  3.000
 AQQ  CAI  CAN  CAL  108.04  3.000
 AQQ  H7   CAN  N    112.61  3.000
 AQQ  CAI  CAN  N    109.69  3.000
 AQQ  CAL  CAN  N    112.22  3.000
 AQQ  OAD  CAL  OAF  126.18  3.000
 AQQ  OAF  CAL  CAN  116.29  3.000
 AQQ  OAD  CAL  CAN  117.47  3.000
 AQQ  H10  CAI  H9   106.73  3.000
 AQQ  H10  CAI  CAH  108.50  3.000
 AQQ  H9   CAI  CAH  109.88  3.000
 AQQ  H10  CAI  CAN  108.10  3.000
 AQQ  H9   CAI  CAN  108.90  3.000
 AQQ  CAH  CAI  CAN  114.44  3.000
 AQQ  H12  CAH  H11  106.65  3.000
 AQQ  H12  CAH  CAG  108.42  3.000
 AQQ  H11  CAH  CAG  108.94  3.000
 AQQ  H12  CAH  CAI  110.54  3.000
 AQQ  H11  CAH  CAI  109.79  3.000
 AQQ  CAG  CAH  CAI  112.32  3.000
 AQQ  H14  CAG  H13  106.17  3.000
 AQQ  H14  CAG  NAB  108.19  3.000
 AQQ  H13  CAG  NAB  113.48  3.000
 AQQ  H14  CAG  CAH  108.95  3.000
 AQQ  H13  CAG  CAH  108.81  3.000
 AQQ  NAB  CAG  CAH  111.05  3.000
 AQQ  H16  NAB  H15  105.43  3.000
 AQQ  H16  NAB  CAG  109.48  3.000
 AQQ  H15  NAB  CAG  109.14  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
 AQQ  Var_01  CAG  CAH  CAI  CAN  -173.56  30.0  3
 AQQ  Var_02  NAB  CAG  CAH  CAI   179.87  30.0  3
 AQQ  Var_03  H15  NAB  CAG  CAH    66.73  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
 AQQ  chir_01  CA   CB  C    N    positiv
 AQQ  chir_02  CAN  N   CAL  CAI  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
 AQQ  plan-1  O    0.020
 AQQ  plan-1  C    0.020
 AQQ  plan-1  CA   0.020
 AQQ  plan-1  OXT  0.020
 AQQ  plan-2  CAN  0.020
 AQQ  plan-2  CAL  0.020
 AQQ  plan-2  OAF  0.020
 AQQ  plan-2  OAD  0.020

