# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 16:55:41 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (3~{S})-2-azanylidene-3-[(2~{S})-2-oxidanyl-3-oxidanylidene-propyl]butanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](C[C@H](C(O)=O)C(=N)C(O)=O)C=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
 XQB  XQB  '(3~{S})-2-azanylidene-3-[(2~{S})-2-oxidanyl-3-oxidanylidene-propyl]butanedioic acid'  ligand  21  14  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XQB
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
 XQB  OAE  O  O      0  -0.594  -2.7012  -0.4713   1.2822
 XQB  CAJ  C  C      0   0.389  -2.7825   0.3588   0.3559
 XQB  OAC  O  OC    -1  -0.597  -3.8177   0.8147  -0.1561
 XQB  CAL  C  C      0   0.077  -1.4406   0.8807  -0.1872
 XQB  NAA  N  N      0  -0.589  -1.4536   1.9499  -0.8683
 XQB  CAN  C  CH1    0  -0.383  -0.2294   0.0603   0.1814
 XQB  CAK  C  C      0   0.423  -0.4364  -1.3747  -0.3583
 XQB  OAF  O  O      0  -0.607  -1.0257  -1.4538  -1.4556
 XQB  OAD  O  OC    -1  -0.609   0.0412  -2.3185   0.2999
 XQB  CAI  C  CH2    0  -0.521   1.0742   0.6343  -0.3747
 XQB  CAM  C  CH1    0  -0.066   2.3293  -0.0914   0.1260
 XQB  OAG  O  OH1    0  -0.652   2.5050  -0.0228   1.5107
 XQB  CAH  C  C1     0   0.157   3.5140   0.4433  -0.6340
 XQB  OAB  O  O      0  -0.378   4.4578   0.9941  -0.1255
 XQB  H2   H  H      0   0.328  -0.5133   2.2176  -1.1516
 XQB  H3   H  HCH1   0   0.232  -0.1587   0.0298   1.2709
 XQB  H5   H  HCH2   0   0.241   1.0551   0.5986  -1.4694
 XQB  H6   H  HCH2   0   0.244   1.1737   1.6925  -0.1033
 XQB  H7   H  HCH1   0   0.270   2.2459  -1.1524  -0.1337
 XQB  H8   H  HOH1   0   0.444   2.7011   0.8889   1.7529
 XQB  H9   H  H      0   0.193   3.4498   0.3049  -1.7283

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
 XQB  OAE  CAJ  deloc   1.246  0.020  1.246
 XQB  OAB  CAH  double  1.205  0.020  1.205
 XQB  NAA  CAL  double  1.268  0.020  1.268
 XQB  CAJ  CAL  single  1.539  0.020  1.539
 XQB  CAJ  OAC  deloc   1.242  0.020  1.242
 XQB  CAH  CAM  single  1.506  0.020  1.506
 XQB  CAL  CAN  single  1.509  0.020  1.509
 XQB  CAM  CAI  single  1.534  0.020  1.534
 XQB  CAM  OAG  single  1.397  0.020  1.397
 XQB  CAN  CAI  single  1.529  0.020  1.529
 XQB  CAN  CAK  single  1.547  0.020  1.547
 XQB  CAK  OAF  deloc   1.248  0.020  1.248
 XQB  CAK  OAD  deloc   1.246  0.020  1.246
 XQB  NAA  H2   single  0.890  0.020  1.040
 XQB  CAN  H3   single  0.970  0.020  1.090
 XQB  CAI  H5   single  0.970  0.020  1.090
 XQB  CAI  H6   single  0.970  0.020  1.090
 XQB  CAM  H7   single  0.970  0.020  1.090
 XQB  OAG  H8   single  0.850  0.020  0.980
 XQB  CAH  H9   single  0.930  0.020  1.080

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
 XQB  CAL  CAJ  OAC  117.19  3.000
 XQB  OAC  CAJ  OAE  127.25  3.000
 XQB  CAL  CAJ  OAE  115.55  3.000
 XQB  CAN  CAL  NAA  126.73  3.000
 XQB  CAN  CAL  CAJ  115.43  3.000
 XQB  NAA  CAL  CAJ  117.82  3.000
 XQB  H2   NAA  CAL  111.22  3.000
 XQB  H3   CAN  CAI  108.55  3.000
 XQB  H3   CAN  CAK  109.31  3.000
 XQB  CAI  CAN  CAK  109.60  3.000
 XQB  H3   CAN  CAL  108.11  3.000
 XQB  CAK  CAN  CAL  108.16  3.000
 XQB  CAI  CAN  CAL  113.05  3.000
 XQB  OAD  CAK  OAF  126.69  3.000
 XQB  OAD  CAK  CAN  117.85  3.000
 XQB  OAF  CAK  CAN  115.39  3.000
 XQB  H6   CAI  H5   106.28  3.000
 XQB  H6   CAI  CAM  107.54  3.000
 XQB  H5   CAI  CAM  108.97  3.000
 XQB  H6   CAI  CAN  110.45  3.000
 XQB  H5   CAI  CAN  109.65  3.000
 XQB  CAM  CAI  CAN  113.66  3.000
 XQB  H7   CAM  CAH  106.51  3.000
 XQB  H7   CAM  OAG  106.98  3.000
 XQB  CAH  CAM  OAG  112.57  3.000
 XQB  H7   CAM  CAI  108.57  3.000
 XQB  OAG  CAM  CAI  113.77  3.000
 XQB  CAH  CAM  CAI  108.12  3.000
 XQB  H8   OAG  CAM  108.73  3.000
 XQB  H9   CAH  OAB  121.37  3.000
 XQB  H9   CAH  CAM  114.19  3.000
 XQB  OAB  CAH  CAM  124.43  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
 XQB  Var_01  NAA  CAL  CAJ  OAE  -162.33  30.0  2

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
 XQB  chir_01  CAN  CAL  CAI  CAK  positiv
 XQB  chir_02  CAM  OAG  CAI  CAH  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
 XQB  plan-1  OAE  0.020
 XQB  plan-1  CAJ  0.020
 XQB  plan-1  OAC  0.020
 XQB  plan-1  CAL  0.020
 XQB  plan-2  CAN  0.020
 XQB  plan-2  CAK  0.020
 XQB  plan-2  OAF  0.020
 XQB  plan-2  OAD  0.020
 XQB  plan-3  CAM  0.020
 XQB  plan-3  CAH  0.020
 XQB  plan-3  OAB  0.020
 XQB  plan-3  H9   0.020
 XQB  plan-4  CAJ  0.020
 XQB  plan-4  CAL  0.020
 XQB  plan-4  NAA  0.020
 XQB  plan-4  CAN  0.020
 XQB  plan-4  H2   0.020

