DAE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
BE | F1 | sing | 0.00Å | 1.53Å | |
BE | F2 | sing | 0.00Å | 1.51Å | |
BE | F3 | sing | 0.00Å | 1.52Å | |
BE | OB3 | sing | 0.00Å | 1.61Å | |
PB | OB1 | doub | 0.00Å | 1.49Å | |
PB | OB2 | sing | 0.00Å | 1.52Å | |
PB | OB3 | sing | 0.00Å | 1.61Å | |
PB | OA3 | sing | 0.00Å | 1.59Å | |
OB2 | HOB2 | sing | 0.00Å | 0.95Å | |
OA3 | PA | sing | 0.00Å | 1.60Å | |
PA | OA1 | sing | 0.00Å | 1.53Å | |
PA | OA2 | doub | 0.00Å | 1.49Å | |
PA | OE2 | sing | 0.00Å | 1.62Å | |
OA1 | HOA2 | sing | 0.00Å | 0.95Å | |
OE2 | CA1 | sing | 0.00Å | 1.43Å | |
NA3 | CA2 | sing | 0.00Å | 1.47Å | |
NA3 | C1 | sing | 0.00Å | 1.45Å | |
NA3 | HNA1 | sing | 0.00Å | 1.02Å | |
CA2 | CA1 | sing | 0.00Å | 1.52Å | |
CA2 | HA21 | sing | 0.00Å | 1.12Å | |
CA2 | HA22 | sing | 0.00Å | 1.11Å | |
CA1 | HA11 | sing | 0.00Å | 1.12Å | |
CA1 | HA12 | sing | 0.00Å | 1.11Å | |
C1 | C6 | doub | 0.00Å | 1.40Å | Aromatic |
C1 | C2 | sing | 0.00Å | 1.41Å | Aromatic |
C6 | C5 | sing | 0.00Å | 1.40Å | Aromatic |
C6 | H6 | sing | 0.00Å | 1.10Å | |
C5 | C4 | doub | 0.00Å | 1.40Å | Aromatic |
C5 | H5 | sing | 0.00Å | 1.10Å | |
C4 | C3 | sing | 0.00Å | 1.39Å | Aromatic |
C4 | N4 | sing | 0.00Å | 1.49Å | |
C3 | C2 | doub | 0.00Å | 1.39Å | Aromatic |
C3 | H3 | sing | 0.00Å | 1.10Å | |
C2 | N2 | sing | 0.00Å | 1.50Å | |
N4 | O4A | doub | 0.00Å | 1.22Å | |
N4 | O4B | sing | 0.00Å | 1.24Å | |
N2 | O2A | doub | 0.00Å | 1.25Å | |
N2 | O2B | sing | 0.00Å | 1.25Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F1 | BE | F2 | 111.2° | 90.0° |
F1 | BE | F3 | 112.6° | 90.0° |
F1 | BE | OB3 | 108.1° | 90.0° |
F2 | BE | F3 | 109.1° | 90.0° |
F2 | BE | OB3 | 108.6° | 90.0° |
F3 | BE | OB3 | 107.1° | 90.0° |
BE | OB3 | PB | 130.7° | 90.0° |
OB1 | PB | OB2 | 113.4° | 90.0° |
OB1 | PB | OB3 | 113.8° | 90.0° |
OB1 | PB | OA3 | 107.8° | 90.0° |
OB2 | PB | OB3 | 103.9° | 90.0° |
OB2 | PB | OA3 | 111.5° | 90.0° |
PB | OB2 | HOB2 | 113.4° | 90.0° |
OB3 | PB | OA3 | 106.1° | 90.0° |
PB | OA3 | PA | 132.2° | 90.0° |
OA3 | PA | OA1 | 109.7° | 90.0° |
OA3 | PA | OA2 | 111.4° | 90.0° |
OA3 | PA | OE2 | 103.0° | 90.0° |
OA1 | PA | OA2 | 107.6° | 90.0° |
OA1 | PA | OE2 | 113.8° | 90.0° |
PA | OA1 | HOA2 | 109.7° | 90.0° |
OA2 | PA | OE2 | 111.5° | 90.0° |
PA | OE2 | CA1 | 118.0° | 90.0° |
OE2 | CA1 | CA2 | 111.5° | 90.0° |
OE2 | CA1 | HA11 | 111.4° | 90.0° |
OE2 | CA1 | HA12 | 111.4° | 90.0° |
CA2 | NA3 | C1 | 113.9° | 90.0° |
CA2 | NA3 | HNA1 | 110.6° | 90.0° |
NA3 | CA2 | CA1 | 113.8° | 90.0° |
NA3 | CA2 | HA21 | 110.6° | 90.0° |
NA3 | CA2 | HA22 | 110.6° | 90.0° |
C1 | NA3 | HNA1 | 110.6° | 90.0° |
NA3 | C1 | C6 | 120.3° | 90.0° |
NA3 | C1 | C2 | 120.4° | 90.0° |
CA1 | CA2 | HA21 | 110.6° | 90.0° |
CA1 | CA2 | HA22 | 110.6° | 90.0° |
CA2 | CA1 | HA11 | 111.4° | 90.0° |
CA2 | CA1 | HA12 | 111.5° | 90.0° |
HA21 | CA2 | HA22 | 99.7° | 90.0° |
HA11 | CA1 | HA12 | 99.0° | 90.0° |
C6 | C1 | C2 | 119.3° | 90.0° |
C1 | C6 | C5 | 120.6° | 90.0° |
C1 | C6 | H6 | 119.8° | 90.0° |
C1 | C2 | C3 | 119.8° | 90.0° |
C1 | C2 | N2 | 120.8° | 90.0° |
C5 | C6 | H6 | 119.6° | 90.0° |
C6 | C5 | C4 | 119.8° | 90.0° |
C6 | C5 | H5 | 119.9° | 90.0° |
C4 | C5 | H5 | 120.3° | 90.0° |
C5 | C4 | C3 | 119.8° | 90.0° |
C5 | C4 | N4 | 121.3° | 90.0° |
C3 | C4 | N4 | 118.9° | 90.0° |
C4 | C3 | C2 | 120.7° | 90.0° |
C4 | C3 | H3 | 119.6° | 90.0° |
C4 | N4 | O4A | 120.3° | 90.0° |
C4 | N4 | O4B | 122.2° | 90.0° |
C2 | C3 | H3 | 119.7° | 90.0° |
C3 | C2 | N2 | 119.4° | 90.0° |
C2 | N2 | O2A | 120.3° | 90.0° |
C2 | N2 | O2B | 120.0° | 90.0° |
O4A | N4 | O4B | 117.5° | 90.0° |
O2A | N2 | O2B | 119.7° | 90.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F1 | BE | F2 | F3 | 124.8° | 90.0° |
F1 | BE | F2 | OB3 | 118.8° | 90.0° |
F1 | BE | F3 | OB3 | 118.6° | 90.0° |
F1 | BE | OB3 | PB | 77.7° | 90.0° |
F2 | BE | F3 | OB3 | 117.4° | 90.0° |
F2 | BE | OB3 | PB | 43.0° | 90.0° |
F3 | BE | OB3 | PB | 160.8° | 90.0° |
BE | OB3 | PB | OB1 | 94.0° | 90.0° |
BE | OB3 | PB | OB2 | 29.9° | 90.0° |
BE | OB3 | PB | OA3 | 147.6° | 90.0° |
OB1 | PB | OB2 | OB3 | 124.1° | 90.0° |
OB1 | PB | OB2 | OA3 | 122.0° | 90.0° |
OB1 | PB | OB3 | OA3 | 118.4° | 90.0° |
OB1 | PB | OB2 | HOB2 | 180.0° | 90.0° |
OB1 | PB | OA3 | PA | 129.1° | 90.0° |
OB2 | PB | OB3 | OA3 | 117.7° | 90.0° |
OB2 | PB | OA3 | PA | 4.0° | 90.0° |
OB3 | PB | OB2 | HOB2 | 55.9° | 90.0° |
OB3 | PB | OA3 | PA | 108.6° | 90.0° |
OA3 | PB | OB2 | HOB2 | 58.0° | 90.0° |
PB | OA3 | PA | OA1 | 60.4° | 90.0° |
PB | OA3 | PA | OA2 | 58.6° | 90.0° |
PB | OA3 | PA | OE2 | 178.1° | 90.0° |
OA3 | PA | OA1 | OA2 | 121.3° | 90.0° |
OA3 | PA | OA1 | OE2 | 114.7° | 90.0° |
OA3 | PA | OA2 | OE2 | 114.4° | 90.0° |
OA3 | PA | OA1 | HOA2 | 180.0° | 90.0° |
OA3 | PA | OE2 | CA1 | 144.2° | 90.0° |
OA1 | PA | OA2 | OE2 | 125.4° | 90.0° |
OA1 | PA | OE2 | CA1 | 97.2° | 90.0° |
OA2 | PA | OA1 | HOA2 | 58.7° | 90.0° |
OA2 | PA | OE2 | CA1 | 24.7° | 90.0° |
OE2 | PA | OA1 | HOA2 | 65.3° | 90.0° |
PA | OE2 | CA1 | CA2 | 162.9° | 90.0° |
PA | OE2 | CA1 | HA11 | 71.9° | 90.0° |
PA | OE2 | CA1 | HA12 | 37.6° | 90.0° |
OE2 | CA1 | CA2 | NA3 | 79.6° | 90.0° |
OE2 | CA1 | CA2 | HA11 | 125.2° | 90.0° |
OE2 | CA1 | CA2 | HA12 | 125.2° | 90.0° |
OE2 | CA1 | CA2 | HA21 | 45.7° | 90.0° |
OE2 | CA1 | CA2 | HA22 | 155.2° | 90.0° |
OE2 | CA1 | HA11 | HA12 | 117.3° | 90.0° |
CA2 | NA3 | C1 | HNA1 | 125.3° | 90.0° |
NA3 | CA2 | CA1 | HA21 | 125.3° | 90.0° |
NA3 | CA2 | CA1 | HA22 | 125.2° | 90.0° |
NA3 | CA2 | HA21 | HA22 | 116.5° | 90.0° |
NA3 | CA2 | CA1 | HA11 | 45.6° | 90.0° |
NA3 | CA2 | CA1 | HA12 | 155.2° | 90.0° |
CA2 | NA3 | C1 | C6 | 5.4° | 90.0° |
CA2 | NA3 | C1 | C2 | 174.9° | 90.0° |
C1 | NA3 | CA2 | CA1 | 134.2° | 90.0° |
C1 | NA3 | CA2 | HA21 | 100.5° | 90.0° |
C1 | NA3 | CA2 | HA22 | 9.0° | 90.0° |
NA3 | C1 | C6 | C2 | 179.7° | 90.0° |
NA3 | C1 | C6 | C5 | 179.4° | 90.0° |
NA3 | C1 | C6 | H6 | 0.6° | 90.0° |
NA3 | C1 | C2 | C3 | 179.9° | 90.0° |
NA3 | C1 | C2 | N2 | 0.1° | 90.0° |
HNA1 | NA3 | CA2 | CA1 | 8.9° | 90.0° |
HNA1 | NA3 | CA2 | HA21 | 134.2° | 90.0° |
HNA1 | NA3 | CA2 | HA22 | 116.3° | 90.0° |
HNA1 | NA3 | C1 | C6 | 130.7° | 90.0° |
HNA1 | NA3 | C1 | C2 | 49.6° | 90.0° |
CA1 | CA2 | HA21 | HA22 | 116.5° | 90.0° |
CA2 | CA1 | HA11 | HA12 | 117.4° | 90.0° |
HA21 | CA2 | CA1 | HA11 | 170.9° | 90.0° |
HA21 | CA2 | CA1 | HA12 | 79.6° | 90.0° |
HA22 | CA2 | CA1 | HA11 | 79.6° | 90.0° |
HA22 | CA2 | CA1 | HA12 | 29.9° | 90.0° |
C1 | C6 | C5 | H6 | 180.0° | 90.0° |
C1 | C6 | C5 | C4 | 1.0° | 90.0° |
C1 | C6 | C5 | H5 | 178.9° | 90.0° |
C6 | C1 | C2 | C3 | 0.2° | 90.0° |
C6 | C1 | C2 | N2 | 179.6° | 90.0° |
C2 | C1 | C6 | C5 | 0.9° | 90.0° |
C2 | C1 | C6 | H6 | 179.1° | 90.0° |
C1 | C2 | C3 | C4 | 0.4° | 90.0° |
C1 | C2 | C3 | N2 | 179.8° | 90.0° |
C1 | C2 | C3 | H3 | 179.6° | 90.0° |
C1 | C2 | N2 | O2A | 0.8° | 90.0° |
C1 | C2 | N2 | O2B | 179.4° | 90.0° |
C6 | C5 | C4 | H5 | 180.0° | 90.0° |
C6 | C5 | C4 | C3 | 0.4° | 90.0° |
C6 | C5 | C4 | N4 | 179.9° | 90.0° |
H6 | C6 | C5 | C4 | 179.0° | 90.0° |
H6 | C6 | C5 | H5 | 1.1° | 90.0° |
C5 | C4 | C3 | N4 | 179.6° | 90.0° |
C5 | C4 | C3 | C2 | 0.3° | 90.0° |
C5 | C4 | C3 | H3 | 179.7° | 90.0° |
C5 | C4 | N4 | O4A | 179.7° | 90.0° |
C5 | C4 | N4 | O4B | 0.6° | 90.0° |
H5 | C5 | C4 | C3 | 179.5° | 90.0° |
H5 | C5 | C4 | N4 | 0.1° | 90.0° |
C4 | C3 | C2 | H3 | 180.0° | 90.0° |
C4 | C3 | C2 | N2 | 179.8° | 90.0° |
C3 | C4 | N4 | O4A | 0.0° | 90.0° |
C3 | C4 | N4 | O4B | 179.7° | 90.0° |
N4 | C4 | C3 | C2 | 179.4° | 90.0° |
N4 | C4 | C3 | H3 | 0.6° | 90.0° |
C4 | N4 | O4A | O4B | 179.7° | 90.0° |
C3 | C2 | N2 | O2A | 179.4° | 90.0° |
C3 | C2 | N2 | O2B | 0.4° | 90.0° |
H3 | C3 | C2 | N2 | 0.2° | 90.0° |
C2 | N2 | O2A | O2B | 179.8° | 90.0° |