# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 11:18:34 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  23  14  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.418  -2.7528  -0.7345   0.9616
 XQB  CAJ  C  C     0   0.552  -2.7256   0.2957   0.3357
 XQB  OAC  O  OH1   0  -0.570  -3.7733   1.0444   0.0739
 XQB  CAL  C  C     0   0.116  -1.4364   0.8481  -0.2257
 XQB  NAA  N  N     0  -0.515  -1.4960   1.8982  -0.9159
 XQB  CAN  C  CH1   0  -0.409  -0.2121   0.0433   0.1561
 XQB  CAK  C  C     0   0.550  -0.3966  -1.3690  -0.3623
 XQB  OAF  O  O     0  -0.431  -0.8297  -1.6061  -1.4622
 XQB  OAD  O  OH1   0  -0.578   0.0210  -2.2924   0.4855
 XQB  CAI  C  CH2   0  -0.531   1.0760   0.6428  -0.4135
 XQB  CAM  C  CH1   0  -0.071   2.3444  -0.0824   0.0572
 XQB  OAG  O  OH1   0  -0.644   2.4636  -0.1558   1.4433
 XQB  CAH  C  C1    0   0.159   3.5298   0.5809  -0.6022
 XQB  OAB  O  O     0  -0.366   4.4269   1.1044   0.0055
 XQB  H1   H  HOH1  0   0.491  -4.5701   0.6468   0.4578
 XQB  H2   H  H     0   0.373  -0.5823   2.1966  -1.2486
 XQB  H3   H  HCH1  0   0.316  -0.1407   0.0296   1.2468
 XQB  H4   H  HOH1  0   0.484  -0.0720  -3.1735   0.0911
 XQB  H5   H  HCH2  0   0.274   1.0444   0.6371  -1.5066
 XQB  H6   H  HCH2  0   0.283   1.1433   1.6899  -0.1023
 XQB  H7   H  HCH1  0   0.280   2.3334  -1.1115  -0.3217
 XQB  H8   H  HOH1  0   0.450   2.6806   0.7179   1.7885
 XQB  H9   H  H     0   0.204   3.5092   0.5608  -1.7054

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  double  1.206  0.020  1.206
 XQB  OAB  CAH  double  1.203  0.020  1.203
 XQB  NAA  CAL  double  1.258  0.020  1.258
 XQB  CAJ  CAL  single  1.511  0.020  1.511
 XQB  CAJ  OAC  single  1.314  0.020  1.314
 XQB  CAH  CAM  single  1.510  0.020  1.510
 XQB  CAL  CAN  single  1.514  0.020  1.514
 XQB  CAM  CAI  single  1.535  0.020  1.535
 XQB  CAM  OAG  single  1.393  0.020  1.393
 XQB  CAN  CAI  single  1.531  0.020  1.531
 XQB  CAN  CAK  single  1.516  0.020  1.516
 XQB  CAK  OAF  double  1.206  0.020  1.206
 XQB  CAK  OAD  single  1.321  0.020  1.321
 XQB  OAC  H1   single  0.850  0.020  0.980
 XQB  NAA  H2   single  0.890  0.020  1.040
 XQB  CAN  H3   single  0.970  0.020  1.090
 XQB  OAD  H4   single  0.850  0.020  0.980
 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  113.46  3.000
 XQB  OAC  CAJ  OAE  124.90  3.000
 XQB  CAL  CAJ  OAE  121.64  3.000
 XQB  H1   OAC  CAJ  110.04  3.000
 XQB  CAN  CAL  NAA  128.34  3.000
 XQB  CAN  CAL  CAJ  113.70  3.000
 XQB  NAA  CAL  CAJ  117.94  3.000
 XQB  H2   NAA  CAL  112.44  3.000
 XQB  H3   CAN  CAI  108.74  3.000
 XQB  H3   CAN  CAK  109.72  3.000
 XQB  CAI  CAN  CAK  109.89  3.000
 XQB  H3   CAN  CAL  108.12  3.000
 XQB  CAK  CAN  CAL  108.09  3.000
 XQB  CAI  CAN  CAL  112.24  3.000
 XQB  OAD  CAK  OAF  124.16  3.000
 XQB  OAD  CAK  CAN  113.16  3.000
 XQB  OAF  CAK  CAN  122.61  3.000
 XQB  H4   OAD  CAK  110.10  3.000
 XQB  H6   CAI  H5   106.92  3.000
 XQB  H6   CAI  CAM  108.30  3.000
 XQB  H5   CAI  CAM  109.14  3.000
 XQB  H6   CAI  CAN  108.70  3.000
 XQB  H5   CAI  CAN  110.22  3.000
 XQB  CAM  CAI  CAN  113.34  3.000
 XQB  H7   CAM  CAH  105.62  3.000
 XQB  H7   CAM  OAG  107.17  3.000
 XQB  CAH  CAM  OAG  112.98  3.000
 XQB  H7   CAM  CAI  109.21  3.000
 XQB  OAG  CAM  CAI  113.62  3.000
 XQB  CAH  CAM  CAI  107.89  3.000
 XQB  H8   OAG  CAM  109.14  3.000
 XQB  H9   CAH  OAB  121.78  3.000
 XQB  H9   CAH  CAM  114.45  3.000
 XQB  OAB  CAH  CAM  123.77  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  CONST_01  H1   OAC  CAJ  OAE    0.00   0.0  0
 XQB  CONST_02  H4   OAD  CAK  CAN  180.00   0.0  0
 XQB  Var_01    NAA  CAL  CAJ  OAE  177.05  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-1  H1   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-2  H4   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

