# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 06:36:05 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethylylidene]})diethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[NH+]=C(N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(N)=[NH+]CC
#
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
 BPF  BPF  N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethylylidene]})diethanaminium  ligand  53  27  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BPF
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
 BPF  C1    C  CR6   0   0.013    2.3916   0.8192  -0.1401
 BPF  C2    C  CR16  0  -0.286    2.5124  -0.5643  -0.3013
 BPF  C3    C  CR16  0  -0.246    3.7595  -1.1511  -0.4064
 BPF  C4    C  CR6   0  -0.014    4.9110  -0.3710  -0.3378
 BPF  C5    C  CR16  0  -0.241    4.7990   1.0080  -0.1631
 BPF  C6    C  CR16  0  -0.309    3.5537   1.5941  -0.0706
 BPF  O1    O  O     0  -0.447    0.0029   0.6776   0.0038
 BPF  CA    C  CR5   0   0.416    1.0970   1.4624  -0.0569
 BPF  CB    C  CR15  0  -0.354    0.7152   2.7733  -0.0457
 BPF  CB'   C  CR15  0  -0.354   -0.6968   2.7781   0.0247
 BPF  CA'   C  CR5   0   0.416   -1.0865   1.4697   0.0535
 BPF  C7    C  C     0   0.619    6.2370  -0.9923  -0.4602
 BPF  N1    N  NH2   0  -0.783    6.4124  -1.9576  -1.3333
 BPF  N2    N  NC1   1  -0.599    7.2171  -0.5605   0.2955
 BPF  C8    C  CH2   0  -0.313    8.5997  -1.0133   0.2095
 BPF  C9    C  CH3   0  -0.698    9.4897  -0.1449   1.0740
 BPF  C1'   C  CR6   0   0.013   -2.3852   0.8354   0.1405
 BPF  C2'   C  CR16  0  -0.286   -2.5151  -0.5457   0.3147
 BPF  C3'   C  CR16  0  -0.246   -3.7662  -1.1242   0.4187
 BPF  C4'   C  CR6   0  -0.015   -4.9127  -0.3382   0.3348
 BPF  C5'   C  CR16  0  -0.241   -4.7916   1.0385   0.1484
 BPF  C6'   C  CR16  0  -0.309   -3.5423   1.6165   0.0579
 BPF  C7'   C  C     0   0.619   -6.2433  -0.9509   0.4515
 BPF  N1'   N  NH2   0  -0.783   -6.4326  -1.9053   1.3337
 BPF  N2'   N  NC1   1  -0.599   -7.2135  -0.5225  -0.3190
 BPF  C8'   C  CH2   0  -0.313   -8.5992  -0.9672  -0.2420
 BPF  C9'   C  CH3   0  -0.698   -9.4762  -0.1030  -1.1238
 BPF  H2    H  HCR6  0   0.274    1.6362  -1.1953  -0.3513
 BPF  H3    H  HCR6  0   0.285    3.8274  -2.2253  -0.5207
 BPF  H5    H  HCR6  0   0.283    5.6798   1.6357  -0.1258
 BPF  H6    H  HCR6  0   0.269    3.4886   2.6666   0.0529
 BPF  HB    H  HCR5  0   0.277    1.3621   3.6342  -0.0907
 BPF  HB'   H  HCR5  0   0.277   -1.3385   3.6434   0.0571
 BPF  HN1   H  HNH2  0   0.446    5.6863  -2.1893  -1.9919
 BPF  H8    H  HCH2  0   0.272    8.6623  -2.0574   0.5253
 BPF  H91   H  HCH3  0   0.247    9.2070  -0.2081   2.1249
 BPF  H92   H  HCH3  0   0.260   10.5207  -0.4813   0.9850
 BPF  H93   H  HCH3  0   0.247    9.4465   0.8985   0.7626
 BPF  H2'   H  HCR6  0   0.274   -1.6428  -1.1813   0.3749
 BPF  H3'   H  HCR6  0   0.285   -3.8411  -2.1968   0.5424
 BPF  H5'   H  HCR6  0   0.284   -5.6686   1.6708   0.1001
 BPF  H6'   H  HCR6  0   0.269   -3.4702   2.6874  -0.0752
 BPF  HN11  H  HNH2  0   0.446   -5.7142  -2.1338   2.0018
 BPF  HN12  H  HNH2  0   0.450   -7.3012  -2.4125   1.4134
 BPF  H8'1  H  HCH2  0   0.272   -8.6645  -2.0142  -0.5474
 BPF  H8'2  H  HCH2  0   0.269   -8.9267  -0.9024   0.7977
 BPF  H9'1  H  HCH3  0   0.247   -9.4289   0.9435  -0.8240
 BPF  H9'2  H  HCH3  0   0.247   -9.1853  -0.1801  -2.1715
 BPF  H9'3  H  HCH3  0   0.260  -10.5101  -0.4318  -1.0397
 BPF  H23   H  HNH2  0   0.450    7.2775  -2.4701  -1.4161
 BPF  H24   H  HNC1  0   0.439    6.9778   0.0729   1.0447
 BPF  H25   H  HCH2  0   0.269    8.9175  -0.9611  -0.8339
 BPF  H26   H  HNC1  0   0.439   -6.9630   0.1004  -1.0734

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
 BPF  C1   C2    aromatic  1.398  0.020  1.398
 BPF  C1   C6    aromatic  1.399  0.020  1.399
 BPF  C1   CA    single    1.448  0.020  1.448
 BPF  C2   C3    aromatic  1.382  0.020  1.382
 BPF  C2   H2    single    0.930  0.020  1.080
 BPF  C3   C4    aromatic  1.393  0.020  1.393
 BPF  C3   H3    single    0.930  0.020  1.080
 BPF  C4   C5    aromatic  1.395  0.020  1.395
 BPF  C4   C7    single    1.469  0.020  1.469
 BPF  C5   C6    aromatic  1.380  0.020  1.380
 BPF  C5   H5    single    0.930  0.020  1.080
 BPF  C6   H6    single    0.930  0.020  1.080
 BPF  O1   CA    aromatic  1.348  0.020  1.348
 BPF  O1   CA'   aromatic  1.348  0.020  1.348
 BPF  CA   CB    aromatic  1.365  0.020  1.365
 BPF  CB   CB'   aromatic  1.414  0.020  1.414
 BPF  CB   HB    single    0.930  0.020  1.080
 BPF  CB'  CA'   aromatic  1.365  0.020  1.365
 BPF  CB'  HB'   single    0.930  0.020  1.080
 BPF  CA'  C1'   single    1.448  0.020  1.448
 BPF  C7   N1    single    1.313  0.020  1.313
 BPF  C7   N2    double    1.311  0.020  1.311
 BPF  N1   HN1   single    0.860  0.020  1.020
 BPF  N2   C8    single    1.457  0.020  1.457
 BPF  C8   C9    single    1.514  0.020  1.514
 BPF  C8   H8    single    0.970  0.020  1.090
 BPF  C9   H91   single    0.970  0.020  1.090
 BPF  C9   H92   single    0.970  0.020  1.090
 BPF  C9   H93   single    0.970  0.020  1.090
 BPF  C1'  C2'   aromatic  1.398  0.020  1.398
 BPF  C1'  C6'   aromatic  1.399  0.020  1.399
 BPF  C2'  C3'   aromatic  1.382  0.020  1.382
 BPF  C2'  H2'   single    0.930  0.020  1.080
 BPF  C3'  C4'   aromatic  1.393  0.020  1.393
 BPF  C3'  H3'   single    0.930  0.020  1.080
 BPF  C4'  C5'   aromatic  1.395  0.020  1.395
 BPF  C4'  C7'   single    1.470  0.020  1.470
 BPF  C5'  C6'   aromatic  1.379  0.020  1.379
 BPF  C5'  H5'   single    0.930  0.020  1.080
 BPF  C6'  H6'   single    0.930  0.020  1.080
 BPF  C7'  N1'   single    1.313  0.020  1.313
 BPF  C7'  N2'   double    1.311  0.020  1.311
 BPF  N1'  HN11  single    0.860  0.020  1.020
 BPF  N1'  HN12  single    0.860  0.020  1.020
 BPF  N2'  C8'   single    1.457  0.020  1.457
 BPF  C8'  C9'   single    1.514  0.020  1.514
 BPF  C8'  H8'1  single    0.970  0.020  1.090
 BPF  C8'  H8'2  single    0.970  0.020  1.090
 BPF  C9'  H9'1  single    0.970  0.020  1.090
 BPF  C9'  H9'2  single    0.970  0.020  1.090
 BPF  C9'  H9'3  single    0.970  0.020  1.090
 BPF  N1   H23   single    0.860  0.020  1.020
 BPF  N2   H24   single    0.860  0.020  1.020
 BPF  C8   H25   single    0.970  0.020  1.090
 BPF  N2'  H26   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
 BPF  CA    C1   C6    119.60  3.000
 BPF  CA    C1   C2    121.57  3.000
 BPF  C6    C1   C2    118.83  3.000
 BPF  H2    C2   C3    118.69  3.000
 BPF  H2    C2   C1    120.85  3.000
 BPF  C3    C2   C1    120.46  3.000
 BPF  H3    C3   C4    120.62  3.000
 BPF  H3    C3   C2    119.07  3.000
 BPF  C4    C3   C2    120.29  3.000
 BPF  C7    C4   C5    120.07  3.000
 BPF  C7    C4   C3    120.34  3.000
 BPF  C5    C4   C3    119.59  3.000
 BPF  H5    C5   C6    119.08  3.000
 BPF  H5    C5   C4    120.83  3.000
 BPF  C6    C5   C4    120.07  3.000
 BPF  H6    C6   C5    118.90  3.000
 BPF  H6    C6   C1    120.34  3.000
 BPF  C5    C6   C1    120.76  3.000
 BPF  CA'   O1   CA    108.40  3.000
 BPF  CB    CA   O1    109.37  3.000
 BPF  CB    CA   C1    132.61  3.000
 BPF  O1    CA   C1    118.01  3.000
 BPF  HB    CB   CB'   126.79  3.000
 BPF  HB    CB   CA    126.78  3.000
 BPF  CB'   CB   CA    106.43  3.000
 BPF  HB'   CB'  CA'   126.78  3.000
 BPF  HB'   CB'  CB    126.79  3.000
 BPF  CA'   CB'  CB    106.43  3.000
 BPF  C1'   CA'  CB'   132.61  3.000
 BPF  C1'   CA'  O1    118.01  3.000
 BPF  CB'   CA'  O1    109.37  3.000
 BPF  N2    C7   N1    121.71  3.000
 BPF  N2    C7   C4    119.17  3.000
 BPF  N1    C7   C4    119.12  3.000
 BPF  H23   N1   HN1   116.59  3.000
 BPF  H23   N1   C7    122.85  3.000
 BPF  HN1   N1   C7    120.50  3.000
 BPF  H24   N2   C8    117.61  3.000
 BPF  H24   N2   C7    117.20  3.000
 BPF  C8    N2   C7    124.96  3.000
 BPF  H25   C8   H8    107.77  3.000
 BPF  H25   C8   C9    110.30  3.000
 BPF  H8    C8   C9    110.45  3.000
 BPF  H25   C8   N2    108.52  3.000
 BPF  H8    C8   N2    109.53  3.000
 BPF  C9    C8   N2    110.23  3.000
 BPF  H93   C9   H92   108.08  3.000
 BPF  H93   C9   H91   108.71  3.000
 BPF  H92   C9   H91   107.85  3.000
 BPF  H93   C9   C8    111.26  3.000
 BPF  H92   C9   C8    109.44  3.000
 BPF  H91   C9   C8    111.38  3.000
 BPF  C6'   C1'  C2'   118.83  3.000
 BPF  C6'   C1'  CA'   119.59  3.000
 BPF  C2'   C1'  CA'   121.57  3.000
 BPF  H2'   C2'  C3'   118.69  3.000
 BPF  H2'   C2'  C1'   120.85  3.000
 BPF  C3'   C2'  C1'   120.46  3.000
 BPF  H3'   C3'  C4'   120.61  3.000
 BPF  H3'   C3'  C2'   119.08  3.000
 BPF  C4'   C3'  C2'   120.29  3.000
 BPF  C7'   C4'  C5'   120.06  3.000
 BPF  C7'   C4'  C3'   120.35  3.000
 BPF  C5'   C4'  C3'   119.59  3.000
 BPF  H5'   C5'  C6'   119.09  3.000
 BPF  H5'   C5'  C4'   120.82  3.000
 BPF  C6'   C5'  C4'   120.07  3.000
 BPF  H6'   C6'  C5'   118.91  3.000
 BPF  H6'   C6'  C1'   120.34  3.000
 BPF  C5'   C6'  C1'   120.76  3.000
 BPF  N2'   C7'  N1'   121.71  3.000
 BPF  N2'   C7'  C4'   119.16  3.000
 BPF  N1'   C7'  C4'   119.13  3.000
 BPF  HN12  N1'  HN11  116.59  3.000
 BPF  HN12  N1'  C7'   122.85  3.000
 BPF  HN11  N1'  C7'   120.50  3.000
 BPF  H26   N2'  C8'   117.61  3.000
 BPF  H26   N2'  C7'   117.20  3.000
 BPF  C8'   N2'  C7'   124.96  3.000
 BPF  H8'2  C8'  H8'1  107.76  3.000
 BPF  H8'2  C8'  C9'   110.29  3.000
 BPF  H8'1  C8'  C9'   110.45  3.000
 BPF  H8'2  C8'  N2'   108.51  3.000
 BPF  H8'1  C8'  N2'   109.54  3.000
 BPF  C9'   C8'  N2'   110.23  3.000
 BPF  H9'3  C9'  H9'2  107.85  3.000
 BPF  H9'3  C9'  H9'1  108.08  3.000
 BPF  H9'2  C9'  H9'1  108.71  3.000
 BPF  H9'3  C9'  C8'   109.44  3.000
 BPF  H9'2  C9'  C8'   111.39  3.000
 BPF  H9'1  C9'  C8'   111.26  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
 BPF  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 BPF  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 BPF  CONST_03  CA'   O1   CA   C1   180.00   0.0  0
 BPF  CONST_04  CB'   CB   CA   C1   180.00   0.0  0
 BPF  CONST_05  C5    C6   C1   C2     0.00   0.0  0
 BPF  CONST_06  O1    CA   C1   C2     0.00   0.0  0
 BPF  CONST_07  CB    CA   C1   C2   180.00   0.0  0
 BPF  CONST_08  C5    C4   C3   C2     0.00   0.0  0
 BPF  CONST_09  C6    C1   C2   C3     0.00   0.0  0
 BPF  CONST_10  CA    C1   C2   C3   180.00   0.0  0
 BPF  CONST_11  C6    C5   C4   C3     0.00   0.0  0
 BPF  CONST_12  CA    C1   C6   C5   180.00   0.0  0
 BPF  CONST_13  O1    CA   C1   C6   180.00   0.0  0
 BPF  CONST_14  CB    CA   C1   C6     0.00   0.0  0
 BPF  CONST_15  CB'   CB   CA   O1     0.00   0.0  0
 BPF  CONST_16  CB    CB'  CA'  O1     0.00   0.0  0
 BPF  CONST_17  C2'   C1'  CA'  O1     0.00   0.0  0
 BPF  CONST_18  C6'   C1'  CA'  O1   180.00   0.0  0
 BPF  CONST_19  CB'   CA'  O1   CA     0.00   0.0  0
 BPF  CONST_20  C1'   CA'  O1   CA   180.00   0.0  0
 BPF  CONST_21  CA'   CB'  CB   CA     0.00   0.0  0
 BPF  CONST_22  CA'   O1   CA   CB     0.00   0.0  0
 BPF  CONST_23  C1'   CA'  CB'  CB   180.00   0.0  0
 BPF  CONST_24  C2'   C1'  CA'  CB'  180.00   0.0  0
 BPF  CONST_25  C6'   C1'  CA'  CB'    0.00   0.0  0
 BPF  CONST_26  C3'   C2'  C1'  CA'  180.00   0.0  0
 BPF  CONST_27  C5'   C6'  C1'  CA'  180.00   0.0  0
 BPF  CONST_28  C4'   C3'  C2'  C1'    0.00   0.0  0
 BPF  CONST_29  C4'   C5'  C6'  C1'    0.00   0.0  0
 BPF  CONST_30  C5'   C6'  C1'  C2'    0.00   0.0  0
 BPF  CONST_31  C5'   C4'  C3'  C2'    0.00   0.0  0
 BPF  CONST_32  C6'   C1'  C2'  C3'    0.00   0.0  0
 BPF  CONST_33  C6'   C5'  C4'  C3'    0.00   0.0  0
 BPF  CONST_34  C7    C4   C3   C2   180.00   0.0  0
 BPF  CONST_35  C7    C4   C5   C6   180.00   0.0  0
 BPF  CONST_36  C7'   C4'  C3'  C2'  180.00   0.0  0
 BPF  CONST_37  C7'   C4'  C5'  C6'  180.00   0.0  0
 BPF  CONST_38  H3    C3   C2   C1   180.00   0.0  0
 BPF  CONST_39  H5    C5   C6   C1   180.00   0.0  0
 BPF  CONST_40  HB    CB   CA   C1     0.00   0.0  0
 BPF  CONST_41  H6    C6   C1   C2   180.00   0.0  0
 BPF  CONST_42  H2    C2   C3   C4   180.00   0.0  0
 BPF  CONST_43  HB'   CB'  CA'  O1   180.00   0.0  0
 BPF  CONST_44  H2'   C2'  C1'  CA'    0.00   0.0  0
 BPF  CONST_45  H6'   C6'  C1'  CA'    0.00   0.0  0
 BPF  CONST_46  H3'   C3'  C2'  C1'  180.00   0.0  0
 BPF  CONST_47  H5'   C5'  C6'  C1'  180.00   0.0  0
 BPF  CONST_48  C8    N2   C7   C4   180.00   0.0  0
 BPF  CONST_49  C8'   N2'  C7'  C4'  180.00   0.0  0
 BPF  CONST_50  HN1   N1   C7   C4     0.00   0.0  0
 BPF  CONST_51  H23   N1   C7   C4   180.00   0.0  0
 BPF  CONST_52  H24   N2   C7   C4     0.00   0.0  0
 BPF  CONST_53  HN11  N1'  C7'  C4'    0.00   0.0  0
 BPF  CONST_54  HN12  N1'  C7'  C4'  180.00   0.0  0
 BPF  CONST_55  H26   N2'  C7'  C4'    0.00   0.0  0
 BPF  CONST_56  C8    N2   C7   N1     0.00   0.0  0
 BPF  CONST_57  C8'   N2'  C7'  N1'    0.00   0.0  0
 BPF  Var_01    N1    C7   C4   C3    39.71  30.0  2
 BPF  Var_02    N1'   C7'  C4'  C3'   39.93  30.0  2
 BPF  Var_03    C9    C8   N2   C7   170.89  30.0  3
 BPF  Var_04    C9'   C8'  N2'  C7'  170.82  30.0  3
 BPF  Var_05    H91   C9   C8   N2    61.95  30.0  3
 BPF  Var_06    H9'1  C9'  C8'  N2'  -59.39  30.0  3

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
 BPF  plan-1  C1    0.020
 BPF  plan-1  O1    0.020
 BPF  plan-1  CA    0.020
 BPF  plan-1  CB    0.020
 BPF  plan-1  CB'   0.020
 BPF  plan-1  CA'   0.020
 BPF  plan-1  C1'   0.020
 BPF  plan-1  HB    0.020
 BPF  plan-1  HB'   0.020
 BPF  plan-2  C1    0.020
 BPF  plan-2  C2    0.020
 BPF  plan-2  C3    0.020
 BPF  plan-2  C4    0.020
 BPF  plan-2  C5    0.020
 BPF  plan-2  C6    0.020
 BPF  plan-2  CA    0.020
 BPF  plan-2  C7    0.020
 BPF  plan-2  H2    0.020
 BPF  plan-2  H3    0.020
 BPF  plan-2  H5    0.020
 BPF  plan-2  H6    0.020
 BPF  plan-3  CA'   0.020
 BPF  plan-3  C1'   0.020
 BPF  plan-3  C2'   0.020
 BPF  plan-3  C3'   0.020
 BPF  plan-3  C4'   0.020
 BPF  plan-3  C5'   0.020
 BPF  plan-3  C6'   0.020
 BPF  plan-3  C7'   0.020
 BPF  plan-3  H2'   0.020
 BPF  plan-3  H3'   0.020
 BPF  plan-3  H5'   0.020
 BPF  plan-3  H6'   0.020
 BPF  plan-4  C4    0.020
 BPF  plan-4  C7    0.020
 BPF  plan-4  N1    0.020
 BPF  plan-4  N2    0.020
 BPF  plan-4  C8    0.020
 BPF  plan-4  HN1   0.020
 BPF  plan-4  H23   0.020
 BPF  plan-4  H24   0.020
 BPF  plan-5  C4'   0.020
 BPF  plan-5  C7'   0.020
 BPF  plan-5  N1'   0.020
 BPF  plan-5  N2'   0.020
 BPF  plan-5  C8'   0.020
 BPF  plan-5  HN11  0.020
 BPF  plan-5  HN12  0.020
 BPF  plan-5  H26   0.020

