# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 04:05:55 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  15  11  .  2021-08-04  2021-08-04  
;
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   0.251  -1.2315  -0.6726   0.0097
 4P5  C3   C  CR55   0   0.236  -1.1711   0.7012   0.0163
 4P5  C5   C  CR15   0  -0.018  -3.2709   0.0478   0.0022
 4P5  C7   C  CR5    0   0.133   0.8990  -0.0979   0.0256
 4P5  C9   C  C      0   0.359   2.3949  -0.0221   0.0330
 4P5  O11  O  O      0  -0.594   3.0050  -1.1072   0.0280
 4P5  O10  O  OC    -1  -0.611   2.8835   1.1270   0.0435
 4P5  N8   N  NR15   0  -0.692   0.1403   1.0459   0.0241
 4P5  C6   C  CR15   0  -0.446   0.0687  -1.2085   0.0157
 4P5  O1   O  O      0  -0.433  -2.5173  -1.0897   0.0017
 4P5  C4   C  CR15   0  -0.370  -2.5154   1.1776   0.0107
 4P5  H5   H  HCR5   0   0.276  -4.3395  -0.0929  -0.0065
 4P5  H6   H  HCR5   0   0.249   0.3860  -2.2382   0.0118
 4P5  H4   H  HCR5   0   0.265  -2.8901   2.1879   0.0127
 4P5  HN8  H  HNR5   0   0.395   0.5350   1.9716   0.0399

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  1.406  0.020  1.406
 4P5  C2   O1   aromatic  1.352  0.020  1.352
 4P5  C2   C3   aromatic  1.375  0.020  1.375
 4P5  N8   C3   aromatic  1.356  0.020  1.356
 4P5  C3   C4   aromatic  1.426  0.020  1.426
 4P5  O1   C5   aromatic  1.364  0.020  1.364
 4P5  C5   C4   aromatic  1.359  0.020  1.359
 4P5  C5   H5   single    0.930  0.020  1.080
 4P5  C9   C7   single    1.498  0.020  1.498
 4P5  C6   C7   aromatic  1.387  0.020  1.387
 4P5  C7   N8   aromatic  1.373  0.020  1.373
 4P5  O11  C9   deloc     1.245  0.020  1.245
 4P5  C9   O10  deloc     1.249  0.020  1.249
 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   139.63  3.000
 4P5  O1   C2  C3   110.49  3.000
 4P5  C6   C2  C3   109.88  3.000
 4P5  C4   C3  N8   145.76  3.000
 4P5  C4   C3  C2   106.99  3.000
 4P5  N8   C3  C2   107.25  3.000
 4P5  H5   C5  C4   131.27  3.000
 4P5  H5   C5  O1   116.02  3.000
 4P5  C4   C5  O1   112.71  3.000
 4P5  C6   C7  N8   109.66  3.000
 4P5  N8   C7  C9   120.65  3.000
 4P5  C6   C7  C9   129.68  3.000
 4P5  O10  C9  O11  127.62  3.000
 4P5  O10  C9  C7   115.94  3.000
 4P5  O11  C9  C7   116.44  3.000
 4P5  HN8  N8  C7   123.34  3.000
 4P5  HN8  N8  C3   127.83  3.000
 4P5  C7   N8  C3   108.83  3.000
 4P5  H6   C6  C7   126.09  3.000
 4P5  H6   C6  C2   129.52  3.000
 4P5  C7   C6  C2   104.38  3.000
 4P5  C5   O1  C2   105.55  3.000
 4P5  H4   C4  C5   125.88  3.000
 4P5  H4   C4  C3   129.86  3.000
 4P5  C5   C4  C3   104.26  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  Var_01    C6   C7  C9  O11    0.09  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

