# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 04:55:05 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  19  15  .  2021-08-07  2021-08-07  
;
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  OP    -1  -0.883  -2.9369   1.4783  -1.0786
 C2Z  PAO  P  P      0   1.126  -2.9838   0.5670   0.1459
 C2Z  OAD  O  OP    -1  -0.877  -4.0925  -0.4797   0.1273
 C2Z  OAA  O  OH1    0  -0.594   4.8431   1.6885   0.3259
 C2Z  CAN  C  CR5    0  -0.013  -1.4579  -0.4748  -0.0189
 C2Z  OAJ  O  O      0  -0.440  -0.2407   0.1220   0.0499
 C2Z  CAF  C  CR15   0  -0.384  -1.2659  -1.8102  -0.2285
 C2Z  CAE  C  CR15   0  -0.338   0.1357  -2.0368  -0.2897
 C2Z  CAM  C  CR5    0   0.328   0.7146  -0.8187  -0.1122
 C2Z  CAL  C  CR5    0   0.195   2.0850  -0.3732  -0.0547
 C2Z  CAG  C  CR15   0  -0.550   2.5424   0.9414   0.2111
 C2Z  NAH  N  N      0  -0.228   3.0736  -1.2105  -0.2493
 C2Z  OAI  O  O      0  -0.347   4.2220  -0.4557  -0.1110
 C2Z  CAK  C  CR5    0   0.597   3.8920   0.7994   0.1582
 C2Z  OAC  O  O      0  -0.880  -2.7957   1.2922   1.4749
 C2Z  H3   H  HCR5   0   0.248  -2.0449  -2.5484  -0.3250
 C2Z  H4   H  HCR5   0   0.256   0.6499  -2.9729  -0.4412
 C2Z  H5   H  HCR5   0   0.284   1.9730   1.8313   0.4135
 C2Z  H7   H  HOH1   0   0.499   5.7257   1.2994   0.2590

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  deloc     1.526  0.020  1.526
 C2Z  OAB  PAO  deloc     1.527  0.020  1.527
 C2Z  NAH  OAI  aromatic  1.381  0.020  1.381
 C2Z  NAH  CAL  aromatic  1.310  0.020  1.310
 C2Z  OAI  CAK  aromatic  1.325  0.020  1.325
 C2Z  OAJ  CAN  aromatic  1.357  0.020  1.357
 C2Z  OAJ  CAM  aromatic  1.350  0.020  1.350
 C2Z  PAO  CAN  single    1.855  0.020  1.855
 C2Z  PAO  OAD  deloc     1.525  0.020  1.525
 C2Z  CAL  CAM  single    1.442  0.020  1.442
 C2Z  CAL  CAG  aromatic  1.417  0.020  1.417
 C2Z  CAK  OAA  single    1.313  0.020  1.313
 C2Z  CAK  CAG  aromatic  1.358  0.020  1.358
 C2Z  CAN  CAF  aromatic  1.365  0.020  1.365
 C2Z  CAM  CAE  aromatic  1.360  0.020  1.360
 C2Z  CAF  CAE  aromatic  1.421  0.020  1.421
 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  OAC  PAO  CAN  104.06  3.000
 C2Z  CAN  PAO  OAD  102.21  3.000
 C2Z  OAC  PAO  OAD  115.25  3.000
 C2Z  OAD  PAO  OAB  114.98  3.000
 C2Z  CAN  PAO  OAB  103.81  3.000
 C2Z  OAC  PAO  OAB  114.27  3.000
 C2Z  H7   OAA  CAK  112.34  3.000
 C2Z  CAF  CAN  OAJ  108.16  3.000
 C2Z  CAF  CAN  PAO  132.74  3.000
 C2Z  OAJ  CAN  PAO  119.10  3.000
 C2Z  CAM  OAJ  CAN  108.78  3.000
 C2Z  H3   CAF  CAE  126.87  3.000
 C2Z  H3   CAF  CAN  125.60  3.000
 C2Z  CAE  CAF  CAN  107.53  3.000
 C2Z  H4   CAE  CAM  126.34  3.000
 C2Z  H4   CAE  CAF  127.91  3.000
 C2Z  CAM  CAE  CAF  105.75  3.000
 C2Z  CAL  CAM  CAE  133.33  3.000
 C2Z  CAE  CAM  OAJ  109.78  3.000
 C2Z  CAL  CAM  OAJ  116.88  3.000
 C2Z  NAH  CAL  CAG  112.16  3.000
 C2Z  CAG  CAL  CAM  126.93  3.000
 C2Z  NAH  CAL  CAM  120.91  3.000
 C2Z  H5   CAG  CAK  128.31  3.000
 C2Z  H5   CAG  CAL  129.19  3.000
 C2Z  CAK  CAG  CAL  102.50  3.000
 C2Z  OAI  NAH  CAL  105.26  3.000
 C2Z  CAK  OAI  NAH  109.32  3.000
 C2Z  OAI  CAK  CAG  110.76  3.000
 C2Z  CAG  CAK  OAA  130.10  3.000
 C2Z  OAI  CAK  OAA  119.14  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
 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   64.50  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

