# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:18:03 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1oc(cc1)C(=O)NO
#
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
 V9Y  V9Y  N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide  ligand  19  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V9Y
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
 V9Y  C02  C  C     0   0.461  40.0984  40.1438  40.9912
 V9Y  C05  C  CR5   0   0.237  39.5183  38.8672  40.5397
 V9Y  C06  C  CR15  0  -0.303  39.3730  37.6977  41.2170
 V9Y  C07  C  CR15  0  -0.303  38.7611  36.7938  40.3137
 V9Y  C08  C  CR5   0   0.238  38.5800  37.4821  39.1558
 V9Y  C09  C  C     0   0.461  37.9812  37.0364  37.8857
 V9Y  N03  N  NH1   0  -0.379  40.0815  41.1325  40.0775
 V9Y  N10  N  NH1   0  -0.379  37.9559  37.9646  36.9112
 V9Y  O01  O  O     0  -0.454  40.5196  40.2579  42.1278
 V9Y  O04  O  OH1   0  -0.533  40.7484  42.2862  40.3511
 V9Y  O11  O  OH1   0  -0.533  37.2706  37.6944  35.7678
 V9Y  O12  O  O     0  -0.454  37.5812  35.8930  37.7642
 V9Y  O13  O  O     0  -0.442  39.0385  38.7422  39.2871
 V9Y  H1   H  HCR5  0   0.288  39.6667  37.5049  42.2353
 V9Y  H2   H  HCR5  0   0.288  38.4895  35.7681  40.4998
 V9Y  H3   H  HNH1  0   0.421  39.9099  40.9716  39.0948
 V9Y  H4   H  HNH1  0   0.422  38.1190  38.9476  37.0792
 V9Y  H5   H  HOH1  0   0.483  40.0754  42.9262  40.6185
 V9Y  H6   H  HOH1  0   0.483  37.9335  37.4390  35.1125

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
 V9Y  O11  N10  single    1.360  0.020  1.360
 V9Y  N10  C09  single    1.346  0.020  1.346
 V9Y  C09  O12  double    1.218  0.020  1.218
 V9Y  C09  C08  single    1.473  0.020  1.473
 V9Y  C08  O13  aromatic  1.347  0.020  1.347
 V9Y  C08  C07  aromatic  1.359  0.020  1.359
 V9Y  O13  C05  aromatic  1.347  0.020  1.347
 V9Y  C07  C06  aromatic  1.417  0.020  1.417
 V9Y  C05  C02  single    1.473  0.020  1.473
 V9Y  C05  C06  aromatic  1.359  0.020  1.359
 V9Y  C02  O01  double    1.217  0.020  1.217
 V9Y  C02  N03  single    1.346  0.020  1.346
 V9Y  N03  O04  single    1.360  0.020  1.360
 V9Y  C06  H1   single    0.930  0.020  1.080
 V9Y  C07  H2   single    0.930  0.020  1.080
 V9Y  N03  H3   single    0.890  0.020  1.040
 V9Y  N10  H4   single    0.890  0.020  1.040
 V9Y  O04  H5   single    0.850  0.020  0.980
 V9Y  O11  H6   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
 V9Y  O01  C02  N03  124.69  3.000
 V9Y  N03  C02  C05  115.05  3.000
 V9Y  O01  C02  C05  120.24  3.000
 V9Y  O13  C05  C06  110.21  3.000
 V9Y  C06  C05  C02  129.42  3.000
 V9Y  O13  C05  C02  120.37  3.000
 V9Y  H1   C06  C07  127.32  3.000
 V9Y  H1   C06  C05  126.58  3.000
 V9Y  C07  C06  C05  106.11  3.000
 V9Y  H2   C07  C08  126.57  3.000
 V9Y  H2   C07  C06  127.31  3.000
 V9Y  C08  C07  C06  106.11  3.000
 V9Y  O13  C08  C09  120.35  3.000
 V9Y  O13  C08  C07  110.20  3.000
 V9Y  C09  C08  C07  129.45  3.000
 V9Y  O12  C09  N10  124.70  3.000
 V9Y  O12  C09  C08  120.24  3.000
 V9Y  N10  C09  C08  115.04  3.000
 V9Y  H3   N03  O04  114.45  3.000
 V9Y  H3   N03  C02  123.04  3.000
 V9Y  O04  N03  C02  118.70  3.000
 V9Y  H4   N10  O11  114.48  3.000
 V9Y  H4   N10  C09  123.19  3.000
 V9Y  O11  N10  C09  118.76  3.000
 V9Y  H5   O04  N03  106.02  3.000
 V9Y  H6   O11  N10  106.07  3.000
 V9Y  C08  O13  C05  107.37  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
 V9Y  CONST_01  C07  C08  O13  C05     0.00   0.0  0
 V9Y  CONST_02  C08  C07  C06  C05     0.00   0.0  0
 V9Y  CONST_03  O13  C08  C07  C06     0.00   0.0  0
 V9Y  CONST_04  C08  O13  C05  C06     0.00   0.0  0
 V9Y  CONST_05  O13  C05  C06  C07     0.00   0.0  0
 V9Y  CONST_06  C08  O13  C05  C02   180.00   0.0  0
 V9Y  CONST_07  C07  C06  C05  C02   180.00   0.0  0
 V9Y  CONST_08  C09  C08  O13  C05   180.00   0.0  0
 V9Y  CONST_09  C09  C08  C07  C06   180.00   0.0  0
 V9Y  CONST_10  H2   C07  C06  C05   180.00   0.0  0
 V9Y  CONST_11  H1   C06  C07  C08   180.00   0.0  0
 V9Y  CONST_12  O04  N03  C02  C05   180.00   0.0  0
 V9Y  CONST_13  O11  N10  C09  C08   180.00   0.0  0
 V9Y  CONST_14  H3   N03  C02  C05     0.00   0.0  0
 V9Y  CONST_15  H4   N10  C09  C08     0.00   0.0  0
 V9Y  CONST_16  O04  N03  C02  O01     0.00   0.0  0
 V9Y  CONST_17  O12  C09  N10  O11     0.00   0.0  0
 V9Y  Var_01    O01  C02  C05  C06    -0.92  30.0  2
 V9Y  Var_02    N10  C09  C08  C07  -179.55  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
 V9Y  plan-1  C02  0.020
 V9Y  plan-1  C05  0.020
 V9Y  plan-1  C06  0.020
 V9Y  plan-1  C07  0.020
 V9Y  plan-1  C08  0.020
 V9Y  plan-1  C09  0.020
 V9Y  plan-1  O13  0.020
 V9Y  plan-1  H1   0.020
 V9Y  plan-1  H2   0.020
 V9Y  plan-2  C02  0.020
 V9Y  plan-2  C05  0.020
 V9Y  plan-2  N03  0.020
 V9Y  plan-2  O01  0.020
 V9Y  plan-2  O04  0.020
 V9Y  plan-2  H3   0.020
 V9Y  plan-3  C08  0.020
 V9Y  plan-3  C09  0.020
 V9Y  plan-3  N10  0.020
 V9Y  plan-3  O11  0.020
 V9Y  plan-3  O12  0.020
 V9Y  plan-3  H4   0.020

