# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 03:06:39 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: {2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccccc1c2oc(cc2)c3cccc(c3)[N+]([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
 2WB  2WB  '{2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid'  ligand  36  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2WB
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
 2WB  O1   O  O      0  -0.437  -0.5698   0.8839   0.0131
 2WB  C2   C  CR5    0   0.345  -1.7932   1.4493  -0.0809
 2WB  C3   C  CR6    0  -0.027  -2.9871   0.6350   0.1222
 2WB  C4   C  CR6    0   0.171  -3.1193  -0.6748  -0.3658
 2WB  C5   C  CR16   0  -0.310  -4.3192  -1.3420  -0.1266
 2WB  C7   C  CR16   0  -0.249  -5.3687  -0.7497   0.5568
 2WB  C8   C  CR16   0  -0.264  -5.2356   0.5500   1.0276
 2WB  C9   C  CR16   0  -0.304  -4.0497   1.2292   0.8127
 2WB  C13  C  CH2    0  -0.719  -2.0433  -1.3723  -1.1363
 2WB  C14  C  C      0   0.447  -1.0395  -2.1458  -0.2454
 2WB  O15  O  OC    -1  -0.606   0.0557  -2.4180  -0.7741
 2WB  O17  O  O      0  -0.597  -1.4246  -2.4650   0.8933
 2WB  C20  C  CR15   0  -0.364  -1.6532   2.7811  -0.3356
 2WB  C21  C  CR15   0  -0.364  -0.2607   3.0375  -0.3990
 2WB  C22  C  CR5    0   0.392   0.3599   1.8439  -0.1796
 2WB  C23  C  CR6    0   0.002   1.7630   1.4739  -0.1269
 2WB  C24  C  CR16   0  -0.367   2.1741   0.1406  -0.0976
 2WB  C26  C  CR6    0   0.263   3.5332  -0.1338  -0.0633
 2WB  N27  N  N      1   0.324   3.9656  -1.5253  -0.0288
 2WB  O28  O  O     -1  -0.383   5.1186  -1.7655  -0.3056
 2WB  O29  O  O      0  -0.366   3.1551  -2.3647   0.2769
 2WB  C30  C  CR16   0  -0.279   4.5017   0.8573  -0.0616
 2WB  C32  C  CR16   0  -0.230   4.0801   2.1773  -0.0799
 2WB  C34  C  CR16   0  -0.299   2.7319   2.4834  -0.1098
 2WB  H1   H  HCR6   0   0.246  -4.4378  -2.3500  -0.5060
 2WB  H2   H  HCR6   0   0.254  -6.2874  -1.2988   0.7197
 2WB  H3   H  HCR6   0   0.254  -6.0435   1.0275   1.5660
 2WB  H4   H  HCR6   0   0.250  -3.9323   2.2338   1.1997
 2WB  H5   H  HCH2   0   0.252  -2.5156  -2.1120  -1.7920
 2WB  H6   H  HCH2   0   0.237  -1.5080  -0.6893  -1.7975
 2WB  H8   H  HCR5   0   0.268  -2.4513   3.4905  -0.4828
 2WB  H9   H  HCR5   0   0.269   0.2121   3.9850  -0.6014
 2WB  H10  H  HCR6   0   0.347   1.4540  -0.6689  -0.1383
 2WB  H11  H  HCR6   0   0.296   5.5550   0.6209  -0.0331
 2WB  H12  H  HCR6   0   0.280   4.8119   2.9726  -0.0641
 2WB  H13  H  HCR6   0   0.269   2.4297   3.5224  -0.1144

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
 2WB  O28  N27  single    1.210  0.020  1.210
 2WB  N27  O29  double    1.206  0.020  1.206
 2WB  N27  C26  single    1.458  0.020  1.458
 2WB  C30  C26  aromatic  1.386  0.020  1.386
 2WB  C30  C32  aromatic  1.386  0.020  1.386
 2WB  C26  C24  aromatic  1.387  0.020  1.387
 2WB  C32  C34  aromatic  1.383  0.020  1.383
 2WB  C24  C23  aromatic  1.396  0.020  1.396
 2WB  C34  C23  aromatic  1.399  0.020  1.399
 2WB  C23  C22  single    1.452  0.020  1.452
 2WB  C22  O1   aromatic  1.350  0.020  1.350
 2WB  C22  C21  aromatic  1.363  0.020  1.363
 2WB  O1   C2   aromatic  1.351  0.020  1.351
 2WB  C21  C20  aromatic  1.417  0.020  1.417
 2WB  C2   C20  aromatic  1.363  0.020  1.363
 2WB  C2   C3   single    1.459  0.020  1.459
 2WB  C9   C3   aromatic  1.400  0.020  1.400
 2WB  C9   C8   aromatic  1.383  0.020  1.383
 2WB  C3   C4   aromatic  1.404  0.020  1.404
 2WB  C8   C7   aromatic  1.389  0.020  1.389
 2WB  O17  C14  deloc     1.244  0.020  1.244
 2WB  C4   C5   aromatic  1.394  0.020  1.394
 2WB  C4   C13  single    1.496  0.020  1.496
 2WB  C7   C5   aromatic  1.385  0.020  1.385
 2WB  C14  C13  single    1.549  0.020  1.549
 2WB  C14  O15  deloc     1.246  0.020  1.246
 2WB  C5   H1   single    0.930  0.020  1.080
 2WB  C7   H2   single    0.930  0.020  1.080
 2WB  C8   H3   single    0.930  0.020  1.080
 2WB  C9   H4   single    0.930  0.020  1.080
 2WB  C13  H5   single    0.970  0.020  1.090
 2WB  C13  H6   single    0.970  0.020  1.090
 2WB  C20  H8   single    0.930  0.020  1.080
 2WB  C21  H9   single    0.930  0.020  1.080
 2WB  C24  H10  single    0.930  0.020  1.080
 2WB  C30  H11  single    0.930  0.020  1.080
 2WB  C32  H12  single    0.930  0.020  1.080
 2WB  C34  H13  single    0.930  0.020  1.080

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
 2WB  C22  O1   C2   108.43  3.000
 2WB  C20  C2   C3   130.93  3.000
 2WB  C3   C2   O1   119.85  3.000
 2WB  C20  C2   O1   109.20  3.000
 2WB  C9   C3   C4   119.74  3.000
 2WB  C4   C3   C2   123.31  3.000
 2WB  C9   C3   C2   116.93  3.000
 2WB  C13  C4   C5   118.98  3.000
 2WB  C13  C4   C3   123.11  3.000
 2WB  C5   C4   C3   117.91  3.000
 2WB  H1   C5   C7   119.18  3.000
 2WB  H1   C5   C4   118.65  3.000
 2WB  C7   C5   C4   122.16  3.000
 2WB  H2   C7   C8   120.33  3.000
 2WB  H2   C7   C5   120.02  3.000
 2WB  C8   C7   C5   119.65  3.000
 2WB  H3   C8   C9   120.05  3.000
 2WB  H3   C8   C7   120.67  3.000
 2WB  C9   C8   C7   119.28  3.000
 2WB  H4   C9   C8   119.53  3.000
 2WB  H4   C9   C3   119.19  3.000
 2WB  C8   C9   C3   121.26  3.000
 2WB  H6   C13  H5   105.75  3.000
 2WB  H6   C13  C14  110.07  3.000
 2WB  H5   C13  C14  106.65  3.000
 2WB  H6   C13  C4   111.92  3.000
 2WB  H5   C13  C4   108.24  3.000
 2WB  C14  C13  C4   113.75  3.000
 2WB  O17  C14  O15  127.19  3.000
 2WB  O15  C14  C13  115.76  3.000
 2WB  O17  C14  C13  117.00  3.000
 2WB  H8   C20  C21  127.03  3.000
 2WB  H8   C20  C2   126.33  3.000
 2WB  C21  C20  C2   106.62  3.000
 2WB  H9   C21  C22  126.88  3.000
 2WB  H9   C21  C20  126.75  3.000
 2WB  C22  C21  C20  106.36  3.000
 2WB  C23  C22  C21  131.98  3.000
 2WB  C21  C22  O1   109.39  3.000
 2WB  C23  C22  O1   118.62  3.000
 2WB  C34  C23  C24  119.01  3.000
 2WB  C34  C23  C22  119.06  3.000
 2WB  C24  C23  C22  121.93  3.000
 2WB  H10  C24  C26  120.27  3.000
 2WB  H10  C24  C23  121.12  3.000
 2WB  C26  C24  C23  118.57  3.000
 2WB  C30  C26  N27  118.38  3.000
 2WB  C30  C26  C24  122.92  3.000
 2WB  N27  C26  C24  118.69  3.000
 2WB  O29  N27  O28  124.07  3.000
 2WB  O29  N27  C26  118.10  3.000
 2WB  O28  N27  C26  117.83  3.000
 2WB  H11  C30  C32  120.37  3.000
 2WB  H11  C30  C26  121.68  3.000
 2WB  C32  C30  C26  117.94  3.000
 2WB  H12  C32  C34  119.84  3.000
 2WB  H12  C32  C30  119.64  3.000
 2WB  C34  C32  C30  120.51  3.000
 2WB  H13  C34  C32  119.01  3.000
 2WB  H13  C34  C23  119.95  3.000
 2WB  C32  C34  C23  121.04  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
 2WB  CONST_01  C24  C23  C22  O1     0.00   0.0  0
 2WB  CONST_02  C34  C23  C22  O1   180.00   0.0  0
 2WB  CONST_03  C20  C21  C22  O1     0.00   0.0  0
 2WB  CONST_04  C21  C20  C2   O1     0.00   0.0  0
 2WB  CONST_07  C23  C22  O1   C2   180.00   0.0  0
 2WB  CONST_08  C21  C22  O1   C2     0.00   0.0  0
 2WB  CONST_09  C22  C21  C20  C2     0.00   0.0  0
 2WB  CONST_10  C8   C9   C3   C2   180.00   0.0  0
 2WB  CONST_11  C5   C4   C3   C2   180.00   0.0  0
 2WB  CONST_12  C22  O1   C2   C3   180.00   0.0  0
 2WB  CONST_13  C21  C20  C2   C3   180.00   0.0  0
 2WB  CONST_14  C7   C8   C9   C3     0.00   0.0  0
 2WB  CONST_15  C7   C5   C4   C3     0.00   0.0  0
 2WB  CONST_17  C8   C9   C3   C4     0.00   0.0  0
 2WB  CONST_18  C8   C7   C5   C4     0.00   0.0  0
 2WB  CONST_19  C9   C3   C4   C5     0.00   0.0  0
 2WB  CONST_20  C9   C8   C7   C5     0.00   0.0  0
 2WB  CONST_22  C23  C22  C21  C20  180.00   0.0  0
 2WB  CONST_23  C22  O1   C2   C20    0.00   0.0  0
 2WB  CONST_24  C24  C23  C22  C21  180.00   0.0  0
 2WB  CONST_25  C34  C23  C22  C21    0.00   0.0  0
 2WB  CONST_26  C26  C24  C23  C22  180.00   0.0  0
 2WB  CONST_27  C32  C34  C23  C22  180.00   0.0  0
 2WB  CONST_28  C30  C26  C24  C23    0.00   0.0  0
 2WB  CONST_29  C30  C32  C34  C23    0.00   0.0  0
 2WB  CONST_30  C32  C30  C26  C24    0.00   0.0  0
 2WB  CONST_31  C32  C34  C23  C24    0.00   0.0  0
 2WB  CONST_32  C34  C32  C30  C26    0.00   0.0  0
 2WB  CONST_33  C34  C23  C24  C26    0.00   0.0  0
 2WB  CONST_34  C13  C4   C3   C2     0.00   0.0  0
 2WB  CONST_35  C13  C4   C5   C7   180.00   0.0  0
 2WB  CONST_36  C13  C4   C3   C9   180.00   0.0  0
 2WB  CONST_37  N27  C26  C24  C23  180.00   0.0  0
 2WB  CONST_38  C32  C30  C26  N27  180.00   0.0  0
 2WB  CONST_39  H9   C21  C22  O1   180.00   0.0  0
 2WB  CONST_40  H8   C20  C2   O1   180.00   0.0  0
 2WB  CONST_41  H4   C9   C3   C2     0.00   0.0  0
 2WB  CONST_42  H3   C8   C9   C3   180.00   0.0  0
 2WB  CONST_43  H1   C5   C4   C3   180.00   0.0  0
 2WB  CONST_44  H2   C7   C5   C4   180.00   0.0  0
 2WB  CONST_45  H10  C24  C23  C22    0.00   0.0  0
 2WB  CONST_46  H13  C34  C23  C22    0.00   0.0  0
 2WB  CONST_47  H12  C32  C34  C23  180.00   0.0  0
 2WB  CONST_48  H11  C30  C26  C24  180.00   0.0  0
 2WB  Var_01    C14  C13  C4   C3    88.87  30.0  2
 2WB  Var_02    O17  C14  C13  C4    21.76  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
 2WB  plan-1  O1   0.020
 2WB  plan-1  C2   0.020
 2WB  plan-1  C3   0.020
 2WB  plan-1  C20  0.020
 2WB  plan-1  C21  0.020
 2WB  plan-1  C22  0.020
 2WB  plan-1  C23  0.020
 2WB  plan-1  H8   0.020
 2WB  plan-1  H9   0.020
 2WB  plan-2  C2   0.020
 2WB  plan-2  C3   0.020
 2WB  plan-2  C4   0.020
 2WB  plan-2  C5   0.020
 2WB  plan-2  C7   0.020
 2WB  plan-2  C8   0.020
 2WB  plan-2  C9   0.020
 2WB  plan-2  C13  0.020
 2WB  plan-2  H1   0.020
 2WB  plan-2  H2   0.020
 2WB  plan-2  H3   0.020
 2WB  plan-2  H4   0.020
 2WB  plan-3  C22  0.020
 2WB  plan-3  C23  0.020
 2WB  plan-3  C24  0.020
 2WB  plan-3  C26  0.020
 2WB  plan-3  N27  0.020
 2WB  plan-3  C30  0.020
 2WB  plan-3  C32  0.020
 2WB  plan-3  C34  0.020
 2WB  plan-3  H10  0.020
 2WB  plan-3  H11  0.020
 2WB  plan-3  H12  0.020
 2WB  plan-3  H13  0.020
 2WB  plan-4  C26  0.020
 2WB  plan-4  N27  0.020
 2WB  plan-4  O28  0.020
 2WB  plan-4  O29  0.020
 2WB  plan-5  C13  0.020
 2WB  plan-5  C14  0.020
 2WB  plan-5  O15  0.020
 2WB  plan-5  O17  0.020

