# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 11:01:49 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (furan-2,5-diyldibenzene-4,1-diyl)bis(aminomethaniminium)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(N)=[NH2+]
#
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
 BGF  BGF  (furan-2,5-diyldibenzene-4,1-diyl)bis(aminomethaniminium)  ligand  41  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BGF
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
 BGF  CA    C  CR5   0   0.420   1.1075  -1.3394  -0.0059
 BGF  CB    C  CR15  0  -0.354   0.7197  -2.6489  -0.0081
 BGF  CB'   C  CR15  0  -0.354  -0.6940  -2.6474   0.0014
 BGF  CA'   C  CR5   0   0.420  -1.0788  -1.3370   0.0102
 BGF  O1    O  O     0  -0.448   0.0152  -0.5503   0.0059
 BGF  C1    C  CR6   0   0.013   2.4051  -0.6982  -0.0276
 BGF  C2    C  CR16  0  -0.284   2.5309   0.6911  -0.1217
 BGF  C3    C  CR16  0  -0.246   3.7799   1.2807  -0.1592
 BGF  C4    C  CR6   0  -0.003   4.9298   0.4976  -0.0910
 BGF  C5    C  CR16  0  -0.238   4.8123  -0.8880   0.0158
 BGF  C6    C  CR16  0  -0.310   3.5651  -1.4768   0.0409
 BGF  C7    C  C     0   0.586   6.2572   1.1249  -0.1389
 BGF  N1    N  NH2   0  -0.764   6.4408   2.1766  -0.9000
 BGF  N2    N  NC2   1  -0.764   7.2327   0.6203   0.5766
 BGF  C1'   C  CR6   0   0.013  -2.3750  -0.6932   0.0377
 BGF  C2'   C  CR16  0  -0.284  -2.4977   0.6950   0.1499
 BGF  C3'   C  CR16  0  -0.246  -3.7454   1.2867   0.1964
 BGF  C4'   C  CR6   0  -0.004  -4.8971   0.5070   0.1192
 BGF  C5'   C  CR16  0  -0.237  -4.7827  -0.8773  -0.0069
 BGF  C6'   C  CR16  0  -0.310  -3.5367  -1.4683  -0.0413
 BGF  C7'   C  C     0   0.585  -6.2231   1.1364   0.1769
 BGF  N1'   N  NH2   0  -0.763  -7.1987   0.6467  -0.5487
 BGF  N2'   N  NC2   1  -0.763  -6.4056   2.1739   0.9576
 BGF  HB    H  HCR5  0   0.278   1.3638  -3.5130  -0.0200
 BGF  HB'   H  HCR5  0   0.278  -1.3397  -3.5103   0.0062
 BGF  H2    H  HCR6  0   0.275   1.6572   1.3258  -0.1666
 BGF  H3    H  HCR6  0   0.286   3.8483   2.3591  -0.2172
 BGF  H5    H  HCR6  0   0.286   5.6908  -1.5186   0.0532
 BGF  H6    H  HCR6  0   0.269   3.4972  -2.5538   0.1114
 BGF  HN11  H  HNH2  0   0.447   5.7291   2.4757  -1.5466
 BGF  HN12  H  HNH2  0   0.440   7.3222   2.6667  -0.9344
 BGF  HN21  H  HNC2  0   0.440   8.1755   0.9766   0.5260
 BGF  HN22  H  HNC2  0   0.447   7.0567  -0.1055   1.2522
 BGF  H2'   H  HCR6  0   0.275  -1.6224   1.3269   0.2038
 BGF  H3'   H  HCR6  0   0.286  -3.8114   2.3644   0.2692
 BGF  H5'   H  HCR6  0   0.286  -5.6625  -1.5057  -0.0515
 BGF  H6'   H  HCR6  0   0.269  -3.4713  -2.5444  -0.1265
 BGF  H1'1  H  HNH2  0   0.447  -7.0211  -0.0604  -1.2434
 BGF  H1'2  H  HNH2  0   0.440  -8.1397   1.0073  -0.4960
 BGF  H2'1  H  HNC2  0   0.440  -7.2865   2.6642   1.0009
 BGF  H2'2  H  HNC2  0   0.447  -5.6955   2.4569   1.6133

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
 BGF  CA   CB    aromatic  1.366  0.020  1.366
 BGF  CA   O1    aromatic  1.348  0.020  1.348
 BGF  CA   C1    single    1.448  0.020  1.448
 BGF  CB   CB'   aromatic  1.414  0.020  1.414
 BGF  CB   HB    single    0.930  0.020  1.080
 BGF  CB'  CA'   aromatic  1.366  0.020  1.366
 BGF  CB'  HB'   single    0.930  0.020  1.080
 BGF  CA'  O1    aromatic  1.348  0.020  1.348
 BGF  CA'  C1'   single    1.448  0.020  1.448
 BGF  C1   C2    aromatic  1.398  0.020  1.398
 BGF  C1   C6    aromatic  1.399  0.020  1.399
 BGF  C2   C3    aromatic  1.382  0.020  1.382
 BGF  C2   H2    single    0.930  0.020  1.080
 BGF  C3   C4    aromatic  1.393  0.020  1.393
 BGF  C3   H3    single    0.930  0.020  1.080
 BGF  C4   C5    aromatic  1.395  0.020  1.395
 BGF  C4   C7    single    1.469  0.020  1.469
 BGF  C5   C6    aromatic  1.379  0.020  1.379
 BGF  C5   H5    single    0.930  0.020  1.080
 BGF  C6   H6    single    0.930  0.020  1.080
 BGF  C7   N1    single    1.311  0.020  1.311
 BGF  C7   N2    double    1.311  0.020  1.311
 BGF  N1   HN11  single    0.860  0.020  1.020
 BGF  N1   HN12  single    0.860  0.020  1.020
 BGF  N2   HN21  single    0.860  0.020  1.020
 BGF  N2   HN22  single    0.860  0.020  1.020
 BGF  C1'  C2'   aromatic  1.398  0.020  1.398
 BGF  C1'  C6'   aromatic  1.399  0.020  1.399
 BGF  C2'  C3'   aromatic  1.382  0.020  1.382
 BGF  C2'  H2'   single    0.930  0.020  1.080
 BGF  C3'  C4'   aromatic  1.393  0.020  1.393
 BGF  C3'  H3'   single    0.930  0.020  1.080
 BGF  C4'  C5'   aromatic  1.395  0.020  1.395
 BGF  C4'  C7'   single    1.469  0.020  1.469
 BGF  C5'  C6'   aromatic  1.379  0.020  1.379
 BGF  C5'  H5'   single    0.930  0.020  1.080
 BGF  C6'  H6'   single    0.930  0.020  1.080
 BGF  C7'  N1'   single    1.311  0.020  1.311
 BGF  C7'  N2'   double    1.311  0.020  1.311
 BGF  N1'  H1'1  single    0.860  0.020  1.020
 BGF  N1'  H1'2  single    0.860  0.020  1.020
 BGF  N2'  H2'1  single    0.860  0.020  1.020
 BGF  N2'  H2'2  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
 BGF  C1    CA   O1    117.86  3.000
 BGF  C1    CA   CB    132.79  3.000
 BGF  O1    CA   CB    109.35  3.000
 BGF  HB    CB   CB'   126.76  3.000
 BGF  HB    CB   CA    126.80  3.000
 BGF  CB'   CB   CA    106.44  3.000
 BGF  HB'   CB'  CA'   126.82  3.000
 BGF  HB'   CB'  CB    126.74  3.000
 BGF  CA'   CB'  CB    106.43  3.000
 BGF  C1'   CA'  O1    117.87  3.000
 BGF  C1'   CA'  CB'   132.78  3.000
 BGF  O1    CA'  CB'   109.35  3.000
 BGF  CA'   O1   CA    108.44  3.000
 BGF  C6    C1   C2    118.80  3.000
 BGF  C6    C1   CA    119.74  3.000
 BGF  C2    C1   CA    121.45  3.000
 BGF  H2    C2   C3    118.62  3.000
 BGF  H2    C2   C1    120.91  3.000
 BGF  C3    C2   C1    120.48  3.000
 BGF  H3    C3   C4    120.71  3.000
 BGF  H3    C3   C2    118.94  3.000
 BGF  C4    C3   C2    120.34  3.000
 BGF  C7    C4   C5    120.19  3.000
 BGF  C7    C4   C3    120.29  3.000
 BGF  C5    C4   C3    119.52  3.000
 BGF  H5    C5   C6    118.99  3.000
 BGF  H5    C5   C4    120.88  3.000
 BGF  C6    C5   C4    120.11  3.000
 BGF  H6    C6   C5    118.88  3.000
 BGF  H6    C6   C1    120.36  3.000
 BGF  C5    C6   C1    120.76  3.000
 BGF  N2    C7   N1    121.43  3.000
 BGF  N2    C7   C4    119.36  3.000
 BGF  N1    C7   C4    119.21  3.000
 BGF  HN12  N1   HN11  116.81  3.000
 BGF  HN12  N1   C7    122.12  3.000
 BGF  HN11  N1   C7    120.80  3.000
 BGF  HN22  N2   HN21  116.83  3.000
 BGF  HN22  N2   C7    120.90  3.000
 BGF  HN21  N2   C7    122.14  3.000
 BGF  C6'   C1'  C2'   118.81  3.000
 BGF  C6'   C1'  CA'   119.75  3.000
 BGF  C2'   C1'  CA'   121.44  3.000
 BGF  H2'   C2'  C3'   118.63  3.000
 BGF  H2'   C2'  C1'   120.89  3.000
 BGF  C3'   C2'  C1'   120.47  3.000
 BGF  H3'   C3'  C4'   120.71  3.000
 BGF  H3'   C3'  C2'   118.94  3.000
 BGF  C4'   C3'  C2'   120.34  3.000
 BGF  C7'   C4'  C5'   120.19  3.000
 BGF  C7'   C4'  C3'   120.29  3.000
 BGF  C5'   C4'  C3'   119.52  3.000
 BGF  H5'   C5'  C6'   118.98  3.000
 BGF  H5'   C5'  C4'   120.89  3.000
 BGF  C6'   C5'  C4'   120.10  3.000
 BGF  H6'   C6'  C5'   118.88  3.000
 BGF  H6'   C6'  C1'   120.37  3.000
 BGF  C5'   C6'  C1'   120.76  3.000
 BGF  N2'   C7'  N1'   121.44  3.000
 BGF  N2'   C7'  C4'   119.21  3.000
 BGF  N1'   C7'  C4'   119.35  3.000
 BGF  H1'2  N1'  H1'1  116.83  3.000
 BGF  H1'2  N1'  C7'   122.12  3.000
 BGF  H1'1  N1'  C7'   120.86  3.000
 BGF  H2'2  N2'  H2'1  116.80  3.000
 BGF  H2'2  N2'  C7'   120.79  3.000
 BGF  H2'1  N2'  C7'   122.11  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
 BGF  CONST_01  CA'   CB'  CB   CA     0.00   0.0  0
 BGF  CONST_02  CB'   CA'  O1   CA     0.00   0.0  0
 BGF  CONST_03  C1'   CA'  O1   CA   180.00   0.0  0
 BGF  CONST_04  C3    C2   C1   CA   180.00   0.0  0
 BGF  CONST_05  C5    C6   C1   CA   180.00   0.0  0
 BGF  CONST_06  CA'   O1   CA   CB     0.00   0.0  0
 BGF  CONST_07  C2    C1   CA   CB   180.00   0.0  0
 BGF  CONST_08  C6    C1   CA   CB     0.00   0.0  0
 BGF  CONST_09  O1    CA'  CB'  CB     0.00   0.0  0
 BGF  CONST_10  C1'   CA'  CB'  CB   180.00   0.0  0
 BGF  CONST_11  O1    CA   CB   CB'    0.00   0.0  0
 BGF  CONST_12  C1    CA   CB   CB'  180.00   0.0  0
 BGF  CONST_13  C2'   C1'  CA'  CB'  180.00   0.0  0
 BGF  CONST_14  C6'   C1'  CA'  CB'    0.00   0.0  0
 BGF  CONST_15  C1    CA   O1   CA'  180.00   0.0  0
 BGF  CONST_16  C3'   C2'  C1'  CA'  180.00   0.0  0
 BGF  CONST_17  C5'   C6'  C1'  CA'  180.00   0.0  0
 BGF  CONST_18  C2    C1   CA   O1     0.00   0.0  0
 BGF  CONST_19  C6    C1   CA   O1   180.00   0.0  0
 BGF  CONST_20  C2'   C1'  CA'  O1     0.00   0.0  0
 BGF  CONST_21  C6'   C1'  CA'  O1   180.00   0.0  0
 BGF  CONST_22  C4    C3   C2   C1     0.00   0.0  0
 BGF  CONST_23  C4    C5   C6   C1     0.00   0.0  0
 BGF  CONST_24  C5    C6   C1   C2     0.00   0.0  0
 BGF  CONST_25  C5    C4   C3   C2     0.00   0.0  0
 BGF  CONST_26  C6    C1   C2   C3     0.00   0.0  0
 BGF  CONST_27  C6    C5   C4   C3     0.00   0.0  0
 BGF  CONST_28  C4'   C3'  C2'  C1'    0.00   0.0  0
 BGF  CONST_29  C4'   C5'  C6'  C1'    0.00   0.0  0
 BGF  CONST_30  C5'   C6'  C1'  C2'    0.00   0.0  0
 BGF  CONST_31  C5'   C4'  C3'  C2'    0.00   0.0  0
 BGF  CONST_32  C6'   C1'  C2'  C3'    0.00   0.0  0
 BGF  CONST_33  C6'   C5'  C4'  C3'    0.00   0.0  0
 BGF  CONST_34  C7    C4   C3   C2   180.00   0.0  0
 BGF  CONST_35  C7    C4   C5   C6   180.00   0.0  0
 BGF  CONST_36  C7'   C4'  C3'  C2'  180.00   0.0  0
 BGF  CONST_37  C7'   C4'  C5'  C6'  180.00   0.0  0
 BGF  CONST_38  HB'   CB'  CB   CA   180.00   0.0  0
 BGF  CONST_39  H2    C2   C1   CA     0.00   0.0  0
 BGF  CONST_40  H6    C6   C1   CA     0.00   0.0  0
 BGF  CONST_41  HB    CB   CB'  CA'  180.00   0.0  0
 BGF  CONST_42  H2'   C2'  C1'  CA'    0.00   0.0  0
 BGF  CONST_43  H6'   C6'  C1'  CA'    0.00   0.0  0
 BGF  CONST_44  H3    C3   C2   C1   180.00   0.0  0
 BGF  CONST_45  H5    C5   C6   C1   180.00   0.0  0
 BGF  CONST_46  H3'   C3'  C2'  C1'  180.00   0.0  0
 BGF  CONST_47  H5'   C5'  C6'  C1'  180.00   0.0  0
 BGF  CONST_48  HN11  N1   C7   C4     0.00   0.0  0
 BGF  CONST_49  HN12  N1   C7   C4   180.00   0.0  0
 BGF  CONST_50  HN21  N2   C7   C4   180.00   0.0  0
 BGF  CONST_51  HN22  N2   C7   C4     0.00   0.0  0
 BGF  CONST_52  H1'1  N1'  C7'  C4'    0.00   0.0  0
 BGF  CONST_53  H1'2  N1'  C7'  C4'  180.00   0.0  0
 BGF  CONST_54  H2'1  N2'  C7'  C4'  180.00   0.0  0
 BGF  CONST_55  H2'2  N2'  C7'  C4'    0.00   0.0  0
 BGF  Var_01    N1    C7   C4   C3   -35.99  30.0  2
 BGF  Var_02    N1'   C7'  C4'  C3'  143.88  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
 BGF  plan-1  CA    0.020
 BGF  plan-1  CB    0.020
 BGF  plan-1  CB'   0.020
 BGF  plan-1  CA'   0.020
 BGF  plan-1  O1    0.020
 BGF  plan-1  C1    0.020
 BGF  plan-1  C1'   0.020
 BGF  plan-1  HB    0.020
 BGF  plan-1  HB'   0.020
 BGF  plan-2  CA    0.020
 BGF  plan-2  C1    0.020
 BGF  plan-2  C2    0.020
 BGF  plan-2  C3    0.020
 BGF  plan-2  C4    0.020
 BGF  plan-2  C5    0.020
 BGF  plan-2  C6    0.020
 BGF  plan-2  C7    0.020
 BGF  plan-2  H2    0.020
 BGF  plan-2  H3    0.020
 BGF  plan-2  H5    0.020
 BGF  plan-2  H6    0.020
 BGF  plan-3  CA'   0.020
 BGF  plan-3  C1'   0.020
 BGF  plan-3  C2'   0.020
 BGF  plan-3  C3'   0.020
 BGF  plan-3  C4'   0.020
 BGF  plan-3  C5'   0.020
 BGF  plan-3  C6'   0.020
 BGF  plan-3  C7'   0.020
 BGF  plan-3  H2'   0.020
 BGF  plan-3  H3'   0.020
 BGF  plan-3  H5'   0.020
 BGF  plan-3  H6'   0.020
 BGF  plan-4  C4    0.020
 BGF  plan-4  C7    0.020
 BGF  plan-4  N1    0.020
 BGF  plan-4  N2    0.020
 BGF  plan-4  HN11  0.020
 BGF  plan-4  HN12  0.020
 BGF  plan-4  HN21  0.020
 BGF  plan-4  HN22  0.020
 BGF  plan-5  C4'   0.020
 BGF  plan-5  C7'   0.020
 BGF  plan-5  N1'   0.020
 BGF  plan-5  N2'   0.020
 BGF  plan-5  H1'1  0.020
 BGF  plan-5  H1'2  0.020
 BGF  plan-5  H2'1  0.020
 BGF  plan-5  H2'2  0.020

