# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 08:18:59 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CC=O)N=C(CC(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
 5XW  5XW  '(2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid'  ligand  21  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5XW
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
 5XW  OAD  O  O      0  -0.604   2.9283  -0.0827   1.0066
 5XW  CAC  C  C      0   0.414   3.1379   0.3385  -0.1488
 5XW  OAE  O  OC    -1  -0.623   4.2458   0.4991  -0.6958
 5XW  CAA  C  CH2    0  -0.646   1.8940   0.7368  -0.9637
 5XW  CAB  C  C      0   0.131   0.6362   0.1679  -0.3817
 5XW  CAG  C  C      0   0.380   0.5928  -1.3656  -0.2958
 5XW  OAI  O  O      0  -0.590   1.1838  -1.9515  -1.2200
 5XW  OAH  O  OC    -1  -0.590  -0.0211  -1.8827   0.6547
 5XW  NAF  N  N      0  -0.415  -0.2884   0.9734  -0.0518
 5XW  CAJ  C  CH1    0   0.152  -1.5527   0.5621   0.4918
 5XW  OAN  O  OH1    0  -0.671  -2.1653   1.6753   1.1033
 5XW  CAK  C  CH2    0  -0.605  -2.4623   0.0089  -0.6116
 5XW  CAL  C  C1     0   0.192  -3.8403  -0.2245  -0.0783
 5XW  OAM  O  O      0  -0.384  -4.8598   0.1705  -0.5884
 5XW  H2   H  HCH2   0   0.234   1.8183   1.8284  -0.9804
 5XW  H3   H  HCH2   0   0.235   2.0105   0.4117  -1.9998
 5XW  H5   H  HCH2   0   0.254  -2.4934   0.6844  -1.4697
 5XW  H6   H  HCH2   0   0.276  -2.0728  -0.9570  -0.9480
 5XW  H7   H  H      0   0.183  -3.8745  -0.8231   0.8507
 5XW  H8   H  HCH1   0   0.241  -1.4465  -0.1849   1.2793
 5XW  H9   H  HOH1   0   0.435  -2.1358   2.4073   0.4756

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
 5XW  OAN  CAJ  single  1.410  0.020  1.410
 5XW  OAM  CAL  double  1.206  0.020  1.206
 5XW  CAL  CAK  single  1.496  0.020  1.496
 5XW  CAJ  CAK  single  1.533  0.020  1.533
 5XW  CAJ  NAF  single  1.436  0.020  1.436
 5XW  NAF  CAB  double  1.270  0.020  1.270
 5XW  OAD  CAC  deloc   1.248  0.020  1.248
 5XW  CAC  OAE  deloc   1.246  0.020  1.246
 5XW  CAC  CAA  single  1.539  0.020  1.539
 5XW  CAB  CAA  single  1.498  0.020  1.498
 5XW  CAB  CAG  single  1.536  0.020  1.536
 5XW  CAG  OAI  deloc   1.244  0.020  1.244
 5XW  CAG  OAH  deloc   1.244  0.020  1.244
 5XW  CAA  H2   single  0.970  0.020  1.090
 5XW  CAA  H3   single  0.970  0.020  1.090
 5XW  CAK  H5   single  0.970  0.020  1.090
 5XW  CAK  H6   single  0.970  0.020  1.090
 5XW  CAL  H7   single  0.930  0.020  1.080
 5XW  CAJ  H8   single  0.970  0.020  1.090
 5XW  OAN  H9   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
 5XW  CAA  CAC  OAE  116.92  3.000
 5XW  CAA  CAC  OAD  116.22  3.000
 5XW  OAE  CAC  OAD  126.83  3.000
 5XW  H3   CAA  H2   106.84  3.000
 5XW  H3   CAA  CAB  110.19  3.000
 5XW  H2   CAA  CAB  109.06  3.000
 5XW  H3   CAA  CAC  109.81  3.000
 5XW  H2   CAA  CAC  108.79  3.000
 5XW  CAB  CAA  CAC  111.99  3.000
 5XW  NAF  CAB  CAG  126.73  3.000
 5XW  CAG  CAB  CAA  115.11  3.000
 5XW  NAF  CAB  CAA  118.12  3.000
 5XW  OAH  CAG  OAI  127.33  3.000
 5XW  OAH  CAG  CAB  118.13  3.000
 5XW  OAI  CAG  CAB  114.53  3.000
 5XW  CAJ  NAF  CAB  123.89  3.000
 5XW  H8   CAJ  CAK  109.28  3.000
 5XW  H8   CAJ  OAN  105.66  3.000
 5XW  CAK  CAJ  OAN  109.83  3.000
 5XW  H8   CAJ  NAF  112.56  3.000
 5XW  CAK  CAJ  NAF  110.68  3.000
 5XW  OAN  CAJ  NAF  108.69  3.000
 5XW  H9   OAN  CAJ  107.68  3.000
 5XW  H6   CAK  H5   108.32  3.000
 5XW  H6   CAK  CAL  107.44  3.000
 5XW  H5   CAK  CAL  110.50  3.000
 5XW  H6   CAK  CAJ  109.18  3.000
 5XW  H5   CAK  CAJ  111.04  3.000
 5XW  CAL  CAK  CAJ  110.26  3.000
 5XW  H7   CAL  OAM  120.42  3.000
 5XW  H7   CAL  CAK  114.36  3.000
 5XW  OAM  CAL  CAK  125.22  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
 5XW  Var_01  CAB  CAA  CAC  OAD  -17.22  30.0  3
 5XW  Var_02  NAF  CAB  CAA  CAC  122.42  30.0  1
 5XW  Var_03  OAI  CAG  CAB  CAA  -33.73  30.0  2
 5XW  Var_04  OAM  CAL  CAK  CAJ  129.53  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
 5XW  chir_01  CAJ  OAN  CAK  NAF  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
 5XW  plan-1  OAD  0.020
 5XW  plan-1  CAC  0.020
 5XW  plan-1  OAE  0.020
 5XW  plan-1  CAA  0.020
 5XW  plan-2  CAB  0.020
 5XW  plan-2  CAG  0.020
 5XW  plan-2  OAI  0.020
 5XW  plan-2  OAH  0.020
 5XW  plan-3  CAK  0.020
 5XW  plan-3  CAL  0.020
 5XW  plan-3  OAM  0.020
 5XW  plan-3  H7   0.020
 5XW  plan-4  CAA  0.020
 5XW  plan-4  CAB  0.020
 5XW  plan-4  CAG  0.020
 5XW  plan-4  NAF  0.020
 5XW  plan-4  CAJ  0.020

