# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:36:57 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4H-furo[3,2-b]pyrrole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1[nH]c2ccoc2c1
#
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
 4P5  4P5  '4H-furo[3,2-b]pyrrole-5-carboxylic acid'  ligand  16  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4P5
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
 4P5  C2    C  CR55  0   0.273  -1.2106  -0.6253  -0.0275
 4P5  C3    C  CR55  0   0.260  -1.1113   0.7506  -0.0175
 4P5  C5    C  CR15  0   0.005  -3.2218   0.1531  -0.0083
 4P5  C7    C  CR5   0   0.177   0.9235  -0.1023  -0.0367
 4P5  C9    C  C     0   0.482   2.3748  -0.1457  -0.0438
 4P5  O11   O  O     0  -0.450   3.0192  -1.1704  -0.0572
 4P5  O10   O  OH1   0  -0.610   2.9197   1.0686  -0.0337
 4P5  N8    N  NR15  0  -0.702   0.1986   1.0701  -0.0229
 4P5  C6    C  CR15  0  -0.396   0.0635  -1.1946  -0.0393
 4P5  O1    O  O     0  -0.425  -2.5054  -1.0051  -0.0223
 4P5  C4    C  CR15  0  -0.363  -2.4405   1.2641  -0.0046
 4P5  H5    H  HCR5  0   0.288  -4.2942   0.0434  -0.0016
 4P5  HO10  H  HOH1  0   0.489   3.8854   0.9981  -0.0373
 4P5  H6    H  HCR5  0   0.276   0.3547  -2.2321  -0.0486
 4P5  H4    H  HCR5  0   0.277  -2.7866   2.2842   0.0070
 4P5  HN8   H  HNR5  0   0.420   0.5867   1.9996  -0.0216

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
 4P5  C6   C2    aromatic  1.395  0.020  1.395
 4P5  C2   O1    aromatic  1.349  0.020  1.349
 4P5  C2   C3    aromatic  1.380  0.020  1.380
 4P5  N8   C3    aromatic  1.348  0.020  1.348
 4P5  C3   C4    aromatic  1.425  0.020  1.425
 4P5  O1   C5    aromatic  1.362  0.020  1.362
 4P5  C5   C4    aromatic  1.358  0.020  1.358
 4P5  C5   H5    single    0.930  0.020  1.080
 4P5  C9   C7    single    1.452  0.020  1.452
 4P5  C6   C7    aromatic  1.390  0.020  1.390
 4P5  C7   N8    aromatic  1.378  0.020  1.378
 4P5  O11  C9    double    1.211  0.020  1.211
 4P5  C9   O10   single    1.331  0.020  1.331
 4P5  O10  HO10  single    0.850  0.020  0.980
 4P5  C6   H6    single    0.930  0.020  1.080
 4P5  C4   H4    single    0.930  0.020  1.080
 4P5  N8   HN8   single    0.860  0.020  1.020

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
 4P5  O1    C2   C6   139.58  3.000
 4P5  O1    C2   C3   110.47  3.000
 4P5  C6    C2   C3   109.95  3.000
 4P5  C4    C3   N8   145.17  3.000
 4P5  C4    C3   C2   107.00  3.000
 4P5  N8    C3   C2   107.83  3.000
 4P5  H5    C5   C4   130.95  3.000
 4P5  H5    C5   O1   115.90  3.000
 4P5  C4    C5   O1   113.15  3.000
 4P5  C6    C7   N8   110.06  3.000
 4P5  N8    C7   C9   123.44  3.000
 4P5  C6    C7   C9   126.50  3.000
 4P5  O10   C9   O11  123.67  3.000
 4P5  O10   C9   C7   112.45  3.000
 4P5  O11   C9   C7   123.88  3.000
 4P5  HO10  O10  C9   109.99  3.000
 4P5  HN8   N8   C7   125.61  3.000
 4P5  HN8   N8   C3   126.36  3.000
 4P5  C7    N8   C3   108.03  3.000
 4P5  H6    C6   C7   126.10  3.000
 4P5  H6    C6   C2   129.76  3.000
 4P5  C7    C6   C2   104.14  3.000
 4P5  C5    O1   C2   105.39  3.000
 4P5  H4    C4   C5   126.14  3.000
 4P5  H4    C4   C3   129.87  3.000
 4P5  C5    C4   C3   103.99  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
 4P5  CONST_01  N8    C7   C6  C2     0.00   0.0  0
 4P5  CONST_02  C4    C5   O1  C2     0.00   0.0  0
 4P5  CONST_03  C7    N8   C3  C2     0.00   0.0  0
 4P5  CONST_04  C5    C4   C3  C2     0.00   0.0  0
 4P5  CONST_05  C7    C6   C2  C3     0.00   0.0  0
 4P5  CONST_06  C5    O1   C2  C3     0.00   0.0  0
 4P5  CONST_07  C6    C7   N8  C3     0.00   0.0  0
 4P5  CONST_08  O1    C5   C4  C3     0.00   0.0  0
 4P5  CONST_09  C6    C2   O1  C5   180.00   0.0  0
 4P5  CONST_10  N8    C3   C4  C5   180.00   0.0  0
 4P5  CONST_11  O1    C2   C6  C7   180.00   0.0  0
 4P5  CONST_12  C4    C3   N8  C7   180.00   0.0  0
 4P5  CONST_13  C6    C2   C3  N8     0.00   0.0  0
 4P5  CONST_14  O1    C2   C3  N8   180.00   0.0  0
 4P5  CONST_15  C4    C3   C2  C6   180.00   0.0  0
 4P5  CONST_16  C4    C3   C2  O1     0.00   0.0  0
 4P5  CONST_17  C9    C7   C6  C2   180.00   0.0  0
 4P5  CONST_18  C9    C7   N8  C3   180.00   0.0  0
 4P5  CONST_19  H5    C5   O1  C2   180.00   0.0  0
 4P5  CONST_20  HN8   N8   C3  C2   180.00   0.0  0
 4P5  CONST_21  H4    C4   C3  C2   180.00   0.0  0
 4P5  CONST_22  H6    C6   C2  C3   180.00   0.0  0
 4P5  CONST_23  HO10  O10  C9  C7   180.00   0.0  0
 4P5  Var_01    C6    C7   C9  O11    0.24  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
 4P5  plan-1  C2    0.020
 4P5  plan-1  C3    0.020
 4P5  plan-1  C5    0.020
 4P5  plan-1  C7    0.020
 4P5  plan-1  C9    0.020
 4P5  plan-1  N8    0.020
 4P5  plan-1  C6    0.020
 4P5  plan-1  O1    0.020
 4P5  plan-1  C4    0.020
 4P5  plan-1  H5    0.020
 4P5  plan-1  H6    0.020
 4P5  plan-1  H4    0.020
 4P5  plan-1  HN8   0.020
 4P5  plan-2  C7    0.020
 4P5  plan-2  C9    0.020
 4P5  plan-2  O11   0.020
 4P5  plan-2  O10   0.020
 4P5  plan-2  HO10  0.020

