# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:23:59 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: [5-(5-hydroxy-1,2-oxazol-3-yl)furan-2-yl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1onc(c1)c2oc(cc2)[P](O)(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
 C2Z  C2Z  '[5-(5-hydroxy-1,2-oxazol-3-yl)furan-2-yl]phosphonic acid'  ligand  21  15  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C2Z
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
 C2Z  OAB  O  OH1   0  -0.736  -2.4753   1.9574   0.0694
 C2Z  PAO  P  P     0   1.364  -2.9578   0.4374   0.1571
 C2Z  OAD  O  OH1   0  -0.731  -3.6733   0.0645  -1.2234
 C2Z  OAA  O  OH1   0  -0.589   4.8012   1.7145  -0.0731
 C2Z  CAN  C  CR5   0  -0.009  -1.4660  -0.5397   0.0269
 C2Z  OAJ  O  O     0  -0.413  -0.2742   0.0936   0.0155
 C2Z  CAF  C  CR15  0  -0.318  -1.2758  -1.8857   0.0083
 C2Z  CAE  C  CR15  0  -0.323   0.1268  -2.0891  -0.0230
 C2Z  CAM  C  CR5   0   0.363   0.6837  -0.8471  -0.0162
 C2Z  CAL  C  CR5   0   0.201   2.0515  -0.3785  -0.0360
 C2Z  CAG  C  CR15  0  -0.542   2.5009   0.9613  -0.0397
 C2Z  NAH  N  N     0  -0.208   3.0373  -1.2379  -0.0532
 C2Z  OAI  O  O     0  -0.338   4.1789  -0.4740  -0.0692
 C2Z  CAK  C  CR5   0   0.603   3.8522   0.8117  -0.0607
 C2Z  OAC  O  O     0  -0.688  -3.7470   0.2053   1.3845
 C2Z  H1   H  HOH1  0   0.499  -2.1245   2.2561  -0.7804
 C2Z  H2   H  HOH1  0   0.500  -4.6108   0.3045  -1.2607
 C2Z  H3   H  HCR5  0   0.293  -2.0441  -2.6417   0.0158
 C2Z  H4   H  HCR5  0   0.280   0.6513  -3.0303  -0.0464
 C2Z  H5   H  HCR5  0   0.291   1.9295   1.8728  -0.0281
 C2Z  H7   H  HOH1  0   0.502   5.6858   1.3231  -0.0797

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
 C2Z  OAC  PAO  double    1.478  0.020  1.478
 C2Z  OAB  PAO  single    1.597  0.020  1.597
 C2Z  NAH  OAI  aromatic  1.374  0.020  1.374
 C2Z  NAH  CAL  aromatic  1.308  0.020  1.308
 C2Z  OAI  CAK  aromatic  1.327  0.020  1.327
 C2Z  OAJ  CAN  aromatic  1.350  0.020  1.350
 C2Z  OAJ  CAM  aromatic  1.343  0.020  1.343
 C2Z  PAO  CAN  single    1.788  0.020  1.788
 C2Z  PAO  OAD  single    1.599  0.020  1.599
 C2Z  CAL  CAM  single    1.446  0.020  1.446
 C2Z  CAL  CAG  aromatic  1.413  0.020  1.413
 C2Z  CAK  OAA  single    1.310  0.020  1.310
 C2Z  CAK  CAG  aromatic  1.360  0.020  1.360
 C2Z  CAN  CAF  aromatic  1.360  0.020  1.360
 C2Z  CAM  CAE  aromatic  1.361  0.020  1.361
 C2Z  CAF  CAE  aromatic  1.418  0.020  1.418
 C2Z  OAB  H1   single    0.850  0.020  0.980
 C2Z  OAD  H2   single    0.850  0.020  0.980
 C2Z  CAF  H3   single    0.930  0.020  1.080
 C2Z  CAE  H4   single    0.930  0.020  1.080
 C2Z  CAG  H5   single    0.930  0.020  1.080
 C2Z  OAA  H7   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
 C2Z  H1   OAB  PAO  116.87  3.000
 C2Z  OAC  PAO  CAN  114.85  3.000
 C2Z  CAN  PAO  OAD  100.55  3.000
 C2Z  OAC  PAO  OAD  116.20  3.000
 C2Z  OAD  PAO  OAB  108.04  3.000
 C2Z  CAN  PAO  OAB  105.31  3.000
 C2Z  OAC  PAO  OAB  110.88  3.000
 C2Z  H2   OAD  PAO  114.12  3.000
 C2Z  H7   OAA  CAK  112.56  3.000
 C2Z  CAF  CAN  OAJ  109.93  3.000
 C2Z  CAF  CAN  PAO  131.21  3.000
 C2Z  OAJ  CAN  PAO  118.75  3.000
 C2Z  CAM  OAJ  CAN  107.54  3.000
 C2Z  H3   CAF  CAE  127.21  3.000
 C2Z  H3   CAF  CAN  126.48  3.000
 C2Z  CAE  CAF  CAN  106.31  3.000
 C2Z  H4   CAE  CAM  126.71  3.000
 C2Z  H4   CAE  CAF  127.40  3.000
 C2Z  CAM  CAE  CAF  105.89  3.000
 C2Z  CAL  CAM  CAE  133.05  3.000
 C2Z  CAE  CAM  OAJ  110.33  3.000
 C2Z  CAL  CAM  OAJ  116.62  3.000
 C2Z  NAH  CAL  CAG  112.54  3.000
 C2Z  CAG  CAL  CAM  127.45  3.000
 C2Z  NAH  CAL  CAM  120.01  3.000
 C2Z  H5   CAG  CAK  128.41  3.000
 C2Z  H5   CAG  CAL  129.37  3.000
 C2Z  CAK  CAG  CAL  102.22  3.000
 C2Z  OAI  NAH  CAL  105.14  3.000
 C2Z  CAK  OAI  NAH  109.52  3.000
 C2Z  OAI  CAK  CAG  110.58  3.000
 C2Z  CAG  CAK  OAA  130.11  3.000
 C2Z  OAI  CAK  OAA  119.30  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
 C2Z  CONST_01  CAL  CAM  OAJ  CAN  180.00   0.0  0
 C2Z  CONST_02  CAE  CAM  OAJ  CAN    0.00   0.0  0
 C2Z  CONST_03  CAM  CAE  CAF  CAN    0.00   0.0  0
 C2Z  CONST_04  CAE  CAF  CAN  OAJ    0.00   0.0  0
 C2Z  CONST_05  NAH  CAL  CAM  OAJ  180.00   0.0  0
 C2Z  CONST_06  CAG  CAL  CAM  OAJ    0.00   0.0  0
 C2Z  CONST_07  CAF  CAE  CAM  OAJ    0.00   0.0  0
 C2Z  CONST_08  CAM  OAJ  CAN  CAF    0.00   0.0  0
 C2Z  CONST_09  CAL  CAM  CAE  CAF  180.00   0.0  0
 C2Z  CONST_10  NAH  CAL  CAM  CAE    0.00   0.0  0
 C2Z  CONST_11  CAG  CAL  CAM  CAE  180.00   0.0  0
 C2Z  CONST_12  OAI  NAH  CAL  CAM  180.00   0.0  0
 C2Z  CONST_13  CAK  CAG  CAL  CAM  180.00   0.0  0
 C2Z  CONST_14  CAK  OAI  NAH  CAL    0.00   0.0  0
 C2Z  CONST_15  OAI  CAK  CAG  CAL    0.00   0.0  0
 C2Z  CONST_16  OAI  NAH  CAL  CAG    0.00   0.0  0
 C2Z  CONST_17  NAH  OAI  CAK  CAG    0.00   0.0  0
 C2Z  CONST_18  CAK  CAG  CAL  NAH    0.00   0.0  0
 C2Z  CONST_19  CAM  OAJ  CAN  PAO  180.00   0.0  0
 C2Z  CONST_20  CAE  CAF  CAN  PAO  180.00   0.0  0
 C2Z  CONST_21  NAH  OAI  CAK  OAA  180.00   0.0  0
 C2Z  CONST_22  CAL  CAG  CAK  OAA  180.00   0.0  0
 C2Z  CONST_23  H4   CAE  CAF  CAN  180.00   0.0  0
 C2Z  CONST_24  H3   CAF  CAN  OAJ  180.00   0.0  0
 C2Z  CONST_25  H5   CAG  CAL  CAM    0.00   0.0  0
 C2Z  Var_01    OAJ  CAN  PAO  OAB    6.16  30.0  2

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
 C2Z  plan-1  PAO  0.020
 C2Z  plan-1  CAN  0.020
 C2Z  plan-1  OAJ  0.020
 C2Z  plan-1  CAF  0.020
 C2Z  plan-1  CAE  0.020
 C2Z  plan-1  CAM  0.020
 C2Z  plan-1  CAL  0.020
 C2Z  plan-1  H3   0.020
 C2Z  plan-1  H4   0.020
 C2Z  plan-2  OAA  0.020
 C2Z  plan-2  CAM  0.020
 C2Z  plan-2  CAL  0.020
 C2Z  plan-2  CAG  0.020
 C2Z  plan-2  NAH  0.020
 C2Z  plan-2  OAI  0.020
 C2Z  plan-2  CAK  0.020
 C2Z  plan-2  H5   0.020

