# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 20:47:49 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  13  9  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.861   3.1946  -0.7150   0.2314
 PJ7  O1    O  O      0  -0.596  -2.1903  -1.3818  -0.0230
 PJ7  O2    O  OC    -1  -0.601  -2.4915   0.8348  -0.1093
 PJ7  O3    O  O      0  -0.413   0.1928   1.2283  -0.0102
 PJ7  C5    C  CR5    0   0.160   1.9167  -0.1819   0.1002
 PJ7  C6    C  CR15   0  -0.084   1.5452   1.1271   0.0398
 PJ7  C7    C  CR15   0  -0.399   0.6962  -0.9244   0.0790
 PJ7  C8    C  CR5    0   0.187  -0.3145  -0.0177   0.0078
 PJ7  C9    C  C      0   0.346  -1.8027  -0.1984  -0.0464
 PJ7  HN1   H  HNH2   0   0.367   3.9216  -0.0736  -0.0484
 PJ7  HN1A  H  HNH2   0   0.370   3.3092  -1.5800  -0.2751
 PJ7  H6    H  HCR5   0   0.267   2.1092   2.0464   0.0323
 PJ7  H7    H  HCR5   0   0.257   0.5922  -1.9975   0.1093

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    1.391  0.020  1.391
 PJ7  N1  HN1   single    0.890  0.020  1.040
 PJ7  N1  HN1A  single    0.890  0.020  1.040
 PJ7  O1  C9    deloc     1.245  0.020  1.245
 PJ7  C9  O2    deloc     1.243  0.020  1.243
 PJ7  C8  O3    aromatic  1.345  0.020  1.345
 PJ7  O3  C6    aromatic  1.357  0.020  1.357
 PJ7  C7  C5    aromatic  1.429  0.020  1.429
 PJ7  C5  C6    aromatic  1.362  0.020  1.362
 PJ7  C6  H6    single    0.930  0.020  1.080
 PJ7  C7  C8    aromatic  1.360  0.020  1.360
 PJ7  C7  H7    single    0.930  0.020  1.080
 PJ7  C9  C8    single    1.500  0.020  1.500

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  108.90  3.000
 PJ7  HN1A  N1  C5   112.68  3.000
 PJ7  HN1   N1  C5   113.09  3.000
 PJ7  C8    O3  C6   107.83  3.000
 PJ7  C7    C5  C6   105.41  3.000
 PJ7  C6    C5  N1   128.54  3.000
 PJ7  C7    C5  N1   125.95  3.000
 PJ7  H6    C6  C5   132.60  3.000
 PJ7  H6    C6  O3   117.21  3.000
 PJ7  C5    C6  O3   110.19  3.000
 PJ7  H7    C7  C8   126.39  3.000
 PJ7  H7    C7  C5   126.80  3.000
 PJ7  C8    C7  C5   106.81  3.000
 PJ7  C9    C8  C7   131.22  3.000
 PJ7  C9    C8  O3   119.03  3.000
 PJ7  C7    C8  O3   109.75  3.000
 PJ7  C8    C9  O2   116.82  3.000
 PJ7  C8    C9  O1   114.99  3.000
 PJ7  O2    C9  O1   128.18  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  Var_01    O3  C8  C9  O1  -179.87  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

