# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 07:38:03 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 4-aminofuran-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1coc(c1)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
 PJ7  PJ7  '4-aminofuran-2-carboxylic acid'  ligand  14  9  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PJ7
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
 PJ7  N1    N  NH2   0  -0.859   3.1558  -0.6676  -0.1189
 PJ7  O1    O  O     0  -0.441  -2.2776  -1.3504  -0.0027
 PJ7  O2    O  OH1   0  -0.595  -2.4868   0.8818   0.0733
 PJ7  O3    O  O     0  -0.401   0.1285   1.2357   0.0427
 PJ7  C5    C  CR5   0   0.177   1.8713  -0.1601  -0.0217
 PJ7  C6    C  CR15  0  -0.051   1.4757   1.1470   0.0276
 PJ7  C7    C  CR15  0  -0.357   0.6667  -0.9188  -0.0308
 PJ7  C8    C  CR5   0   0.241  -0.3515  -0.0173   0.0126
 PJ7  C9    C  C     0   0.469  -1.7908  -0.2444   0.0262
 PJ7  HN1   H  HNH2  0   0.375   3.8685  -0.0228   0.1872
 PJ7  HN1A  H  HNH2  0   0.378   3.2726  -1.5492   0.3567
 PJ7  HO2   H  HOH1  0   0.491  -3.4349   0.6826   0.0783
 PJ7  H6    H  HCR5  0   0.287   2.0274   2.0731   0.0495
 PJ7  H7    H  HCR5  0   0.284   0.5740  -1.9930  -0.0632

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
 PJ7  N1  C5    single    1.385  0.020  1.385
 PJ7  N1  HN1   single    0.890  0.020  1.040
 PJ7  N1  HN1A  single    0.890  0.020  1.040
 PJ7  O1  C9    double    1.209  0.020  1.209
 PJ7  C9  O2    single    1.325  0.020  1.325
 PJ7  O2  HO2   single    0.850  0.020  0.980
 PJ7  C8  O3    aromatic  1.342  0.020  1.342
 PJ7  O3  C6    aromatic  1.350  0.020  1.350
 PJ7  C7  C5    aromatic  1.424  0.020  1.424
 PJ7  C5  C6    aromatic  1.367  0.020  1.367
 PJ7  C6  H6    single    0.930  0.020  1.080
 PJ7  C7  C8    aromatic  1.361  0.020  1.361
 PJ7  C7  H7    single    0.930  0.020  1.080
 PJ7  C9  C8    single    1.457  0.020  1.457

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
 PJ7  HN1A  N1  HN1  109.50  3.000
 PJ7  HN1A  N1  C5   113.24  3.000
 PJ7  HN1   N1  C5   113.57  3.000
 PJ7  HO2   O2  C9   109.85  3.000
 PJ7  C8    O3  C6   107.17  3.000
 PJ7  C7    C5  C6   105.37  3.000
 PJ7  C6    C5  N1   128.44  3.000
 PJ7  C7    C5  N1   126.10  3.000
 PJ7  H6    C6  C5   132.39  3.000
 PJ7  H6    C6  O3   116.99  3.000
 PJ7  C5    C6  O3   110.62  3.000
 PJ7  H7    C7  C8   126.62  3.000
 PJ7  H7    C7  C5   127.13  3.000
 PJ7  C8    C7  C5   106.25  3.000
 PJ7  C9    C8  C7   129.51  3.000
 PJ7  C9    C8  O3   119.90  3.000
 PJ7  C7    C8  O3   110.59  3.000
 PJ7  C8    C9  O2   112.76  3.000
 PJ7  C8    C9  O1   122.69  3.000
 PJ7  O2    C9  O1   124.55  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
 PJ7  CONST_01  C5   C7  C8  O3    0.00   0.0  0
 PJ7  CONST_02  C7   C5  C6  O3    0.00   0.0  0
 PJ7  CONST_03  C8   O3  C6  C5    0.00   0.0  0
 PJ7  CONST_04  C7   C8  O3  C6    0.00   0.0  0
 PJ7  CONST_05  C8   C7  C5  C6    0.00   0.0  0
 PJ7  CONST_06  C8   C7  C5  N1  180.00   0.0  0
 PJ7  CONST_07  O3   C6  C5  N1  180.00   0.0  0
 PJ7  CONST_08  C9   C8  C7  C5  180.00   0.0  0
 PJ7  CONST_09  C9   C8  O3  C6  180.00   0.0  0
 PJ7  CONST_10  H7   C7  C8  O3  180.00   0.0  0
 PJ7  CONST_11  H6   C6  C5  C7  180.00   0.0  0
 PJ7  CONST_14  HO2  O2  C9  C8  180.00   0.0  0
 PJ7  Var_01    O3   C8  C9  O1  179.82  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
 PJ7  plan-1  N1    0.020
 PJ7  plan-1  O3    0.020
 PJ7  plan-1  C5    0.020
 PJ7  plan-1  C6    0.020
 PJ7  plan-1  C7    0.020
 PJ7  plan-1  C8    0.020
 PJ7  plan-1  C9    0.020
 PJ7  plan-1  H6    0.020
 PJ7  plan-1  H7    0.020
 PJ7  plan-2  N1    0.020
 PJ7  plan-2  C5    0.020
 PJ7  plan-2  HN1   0.020
 PJ7  plan-2  HN1A  0.020
 PJ7  plan-3  O1    0.020
 PJ7  plan-3  O2    0.020
 PJ7  plan-3  C8    0.020
 PJ7  plan-3  C9    0.020
 PJ7  plan-3  HO2   0.020

