DAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BE | F1 | sing | 0.00Å | 1.54Å | |
| BE | F2 | sing | 0.00Å | 1.50Å | |
| BE | F3 | sing | 0.00Å | 1.49Å | |
| BE | OB3 | sing | 0.00Å | 1.58Å | |
| PB | OB1 | doub | 0.00Å | 1.45Å | |
| PB | OB2 | sing | 0.00Å | 1.53Å | |
| PB | OB3 | sing | 0.00Å | 1.64Å | |
| PB | OA3 | sing | 0.00Å | 1.59Å | |
| OB2 | HOB2 | sing | 0.00Å | 0.95Å | |
| OA3 | PA | sing | 0.00Å | 1.62Å | |
| PA | OA1 | sing | 0.00Å | 1.56Å | |
| PA | OA2 | doub | 0.00Å | 1.47Å | |
| PA | OE2 | sing | 0.00Å | 1.64Å | |
| OA1 | HOA2 | sing | 0.00Å | 0.95Å | |
| OE2 | CA1 | sing | 0.00Å | 1.46Å | |
| NA3 | C1 | sing | 0.00Å | 1.44Å | |
| NA3 | CA3 | sing | 0.00Å | 1.45Å | |
| NA3 | HNA1 | sing | 0.00Å | 1.00Å | |
| CA2 | CA1 | sing | 0.00Å | 1.51Å | |
| CA2 | CA3 | sing | 0.00Å | 1.53Å | |
| CA2 | HA21 | sing | 0.00Å | 1.10Å | |
| CA2 | HA22 | sing | 0.00Å | 1.10Å | |
| CA1 | HA11 | sing | 0.00Å | 1.10Å | |
| CA1 | HA12 | sing | 0.00Å | 1.10Å | |
| C1 | C6 | doub | 0.00Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 0.00Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 0.00Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 0.00Å | 1.08Å | |
| C5 | C4 | doub | 0.00Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 0.00Å | 1.08Å | |
| C4 | C3 | sing | 0.00Å | 1.38Å | Aromatic |
| C4 | N4 | sing | 0.00Å | 1.48Å | |
| C3 | C2 | doub | 0.00Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 0.00Å | 1.08Å | |
| C2 | N2 | sing | 0.00Å | 1.53Å | |
| N4 | O4A | doub | 0.00Å | 1.25Å | |
| N4 | O4B | sing | 0.00Å | 1.26Å | |
| N2 | O2A | doub | 0.00Å | 1.21Å | |
| N2 | O2B | sing | 0.00Å | 1.28Å | |
| CA3 | HA31 | sing | 0.00Å | 1.10Å | |
| CA3 | HA32 | sing | 0.00Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | BE | F2 | 109.1° | 90.0° |
| F1 | BE | F3 | 111.7° | 90.0° |
| F1 | BE | OB3 | 115.8° | 90.0° |
| F2 | BE | F3 | 108.1° | 90.0° |
| F2 | BE | OB3 | 104.4° | 90.0° |
| F3 | BE | OB3 | 107.3° | 90.0° |
| BE | OB3 | PB | 133.4° | 90.0° |
| OB1 | PB | OB2 | 115.2° | 90.0° |
| OB1 | PB | OB3 | 109.6° | 90.0° |
| OB1 | PB | OA3 | 108.6° | 90.0° |
| OB2 | PB | OB3 | 105.2° | 90.0° |
| OB2 | PB | OA3 | 111.2° | 90.0° |
| PB | OB2 | HOB2 | 109.5° | 90.0° |
| OB3 | PB | OA3 | 106.6° | 90.0° |
| PB | OA3 | PA | 132.7° | 90.0° |
| OA3 | PA | OA1 | 106.8° | 90.0° |
| OA3 | PA | OA2 | 114.2° | 90.0° |
| OA3 | PA | OE2 | 109.1° | 90.0° |
| OA1 | PA | OA2 | 104.7° | 90.0° |
| OA1 | PA | OE2 | 114.7° | 90.0° |
| PA | OA1 | HOA2 | 109.5° | 90.0° |
| OA2 | PA | OE2 | 107.4° | 90.0° |
| PA | OE2 | CA1 | 114.9° | 90.0° |
| OE2 | CA1 | CA2 | 115.9° | 90.0° |
| OE2 | CA1 | HA11 | 107.4° | 90.0° |
| OE2 | CA1 | HA12 | 105.9° | 90.0° |
| C1 | NA3 | CA3 | 120.6° | 90.0° |
| C1 | NA3 | HNA1 | 105.9° | 90.0° |
| NA3 | C1 | C6 | 118.8° | 90.0° |
| NA3 | C1 | C2 | 120.5° | 90.0° |
| CA3 | NA3 | HNA1 | 105.9° | 90.0° |
| NA3 | CA3 | CA2 | 114.2° | 90.0° |
| NA3 | CA3 | HA31 | 107.9° | 90.0° |
| NA3 | CA3 | HA32 | 106.9° | 90.0° |
| CA1 | CA2 | CA3 | 114.5° | 90.0° |
| CA1 | CA2 | HA21 | 107.8° | 90.0° |
| CA1 | CA2 | HA22 | 106.7° | 90.0° |
| CA2 | CA1 | HA11 | 107.4° | 90.0° |
| CA2 | CA1 | HA12 | 105.9° | 90.0° |
| CA3 | CA2 | HA21 | 107.8° | 90.0° |
| CA3 | CA2 | HA22 | 106.7° | 90.0° |
| CA2 | CA3 | HA31 | 107.9° | 90.0° |
| CA2 | CA3 | HA32 | 106.9° | 90.0° |
| HA21 | CA2 | HA22 | 113.5° | 90.0° |
| HA11 | CA1 | HA12 | 114.7° | 90.0° |
| C6 | C1 | C2 | 120.7° | 90.0° |
| C1 | C6 | C5 | 119.9° | 90.0° |
| C1 | C6 | H6 | 120.0° | 90.0° |
| C1 | C2 | C3 | 118.9° | 90.0° |
| C1 | C2 | N2 | 120.6° | 90.0° |
| C5 | C6 | H6 | 120.0° | 90.0° |
| C6 | C5 | C4 | 120.2° | 90.0° |
| C6 | C5 | H5 | 119.9° | 90.0° |
| C4 | C5 | H5 | 119.9° | 90.0° |
| C5 | C4 | C3 | 119.3° | 90.0° |
| C5 | C4 | N4 | 118.1° | 90.0° |
| C3 | C4 | N4 | 122.7° | 90.0° |
| C4 | C3 | C2 | 120.8° | 90.0° |
| C4 | C3 | H3 | 119.6° | 90.0° |
| C4 | N4 | O4A | 117.3° | 90.0° |
| C4 | N4 | O4B | 118.5° | 90.0° |
| C2 | C3 | H3 | 119.6° | 90.0° |
| C3 | C2 | N2 | 120.5° | 90.0° |
| C2 | N2 | O2A | 120.8° | 90.0° |
| C2 | N2 | O2B | 123.8° | 90.0° |
| O4A | N4 | O4B | 123.5° | 90.0° |
| O2A | N2 | O2B | 115.3° | 90.0° |
| HA31 | CA3 | HA32 | 113.2° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | BE | F2 | F3 | 121.7° | 90.0° |
| F1 | BE | F2 | OB3 | 124.3° | 90.0° |
| F1 | BE | F3 | OB3 | 127.9° | 90.0° |
| F1 | BE | OB3 | PB | 77.4° | 90.0° |
| F2 | BE | F3 | OB3 | 112.0° | 90.0° |
| F2 | BE | OB3 | PB | 162.7° | 90.0° |
| F3 | BE | OB3 | PB | 48.1° | 90.0° |
| BE | OB3 | PB | OB1 | 90.4° | 90.0° |
| BE | OB3 | PB | OB2 | 34.0° | 90.0° |
| BE | OB3 | PB | OA3 | 152.2° | 90.0° |
| OB1 | PB | OB2 | OB3 | 120.8° | 90.0° |
| OB1 | PB | OB2 | OA3 | 124.2° | 90.0° |
| OB1 | PB | OB3 | OA3 | 117.4° | 90.0° |
| OB1 | PB | OB2 | HOB2 | 141.2° | 90.0° |
| OB1 | PB | OA3 | PA | 133.9° | 90.0° |
| OB2 | PB | OB3 | OA3 | 118.2° | 90.0° |
| OB2 | PB | OA3 | PA | 6.1° | 90.0° |
| OB3 | PB | OB2 | HOB2 | 20.5° | 90.0° |
| OB3 | PB | OA3 | PA | 108.0° | 90.0° |
| OA3 | PB | OB2 | HOB2 | 94.6° | 90.0° |
| PB | OA3 | PA | OA1 | 56.6° | 90.0° |
| PB | OA3 | PA | OA2 | 58.7° | 90.0° |
| PB | OA3 | PA | OE2 | 178.9° | 90.0° |
| OA3 | PA | OA1 | OA2 | 121.5° | 90.0° |
| OA3 | PA | OA1 | OE2 | 121.1° | 90.0° |
| OA3 | PA | OA2 | OE2 | 121.2° | 90.0° |
| OA3 | PA | OA1 | HOA2 | 34.6° | 90.0° |
| OA3 | PA | OE2 | CA1 | 71.1° | 90.0° |
| OA1 | PA | OA2 | OE2 | 122.3° | 90.0° |
| OA1 | PA | OE2 | CA1 | 169.1° | 90.0° |
| OA2 | PA | OA1 | HOA2 | 86.8° | 90.0° |
| OA2 | PA | OE2 | CA1 | 53.2° | 90.0° |
| OE2 | PA | OA1 | HOA2 | 155.7° | 90.0° |
| PA | OE2 | CA1 | CA2 | 166.5° | 90.0° |
| PA | OE2 | CA1 | HA11 | 73.5° | 90.0° |
| PA | OE2 | CA1 | HA12 | 49.5° | 90.0° |
| OE2 | CA1 | CA2 | HA11 | 120.0° | 90.0° |
| OE2 | CA1 | CA2 | HA12 | 117.1° | 90.0° |
| OE2 | CA1 | CA2 | CA3 | 86.5° | 90.0° |
| OE2 | CA1 | CA2 | HA21 | 33.5° | 90.0° |
| OE2 | CA1 | CA2 | HA22 | 155.8° | 90.0° |
| OE2 | CA1 | HA11 | HA12 | 117.4° | 90.0° |
| C1 | NA3 | CA3 | HNA1 | 120.0° | 90.0° |
| C1 | NA3 | CA3 | CA2 | 151.6° | 90.0° |
| NA3 | C1 | C6 | C2 | 179.4° | 90.0° |
| NA3 | C1 | C6 | C5 | 175.5° | 90.0° |
| NA3 | C1 | C6 | H6 | 4.5° | 90.0° |
| NA3 | C1 | C2 | C3 | 175.3° | 90.0° |
| NA3 | C1 | C2 | N2 | 3.7° | 90.0° |
| C1 | NA3 | CA3 | HA31 | 31.6° | 90.0° |
| C1 | NA3 | CA3 | HA32 | 90.5° | 90.0° |
| NA3 | CA3 | CA2 | CA1 | 118.1° | 90.0° |
| NA3 | CA3 | CA2 | HA31 | 120.0° | 90.0° |
| NA3 | CA3 | CA2 | HA32 | 118.0° | 90.0° |
| NA3 | CA3 | CA2 | HA21 | 2.0° | 90.0° |
| NA3 | CA3 | CA2 | HA22 | 124.2° | 90.0° |
| CA3 | NA3 | C1 | C6 | 2.0° | 90.0° |
| CA3 | NA3 | C1 | C2 | 178.6° | 90.0° |
| NA3 | CA3 | HA31 | HA32 | 118.1° | 90.0° |
| HNA1 | NA3 | CA3 | CA2 | 31.5° | 90.0° |
| HNA1 | NA3 | C1 | C6 | 122.0° | 90.0° |
| HNA1 | NA3 | C1 | C2 | 58.6° | 90.0° |
| HNA1 | NA3 | CA3 | HA31 | 88.5° | 90.0° |
| HNA1 | NA3 | CA3 | HA32 | 149.5° | 90.0° |
| CA1 | CA2 | CA3 | HA21 | 120.0° | 90.0° |
| CA1 | CA2 | CA3 | HA22 | 117.8° | 90.0° |
| CA1 | CA2 | HA21 | HA22 | 118.0° | 90.0° |
| CA2 | CA1 | HA11 | HA12 | 117.3° | 90.0° |
| CA1 | CA2 | CA3 | HA31 | 122.0° | 90.0° |
| CA1 | CA2 | CA3 | HA32 | 0.1° | 90.0° |
| CA3 | CA2 | HA21 | HA22 | 117.9° | 90.0° |
| CA3 | CA2 | CA1 | HA11 | 33.5° | 90.0° |
| CA3 | CA2 | CA1 | HA12 | 156.4° | 90.0° |
| CA2 | CA3 | HA31 | HA32 | 118.1° | 90.0° |
| HA21 | CA2 | CA1 | HA11 | 153.5° | 90.0° |
| HA21 | CA2 | CA1 | HA12 | 83.6° | 90.0° |
| HA21 | CA2 | CA3 | HA31 | 118.0° | 90.0° |
| HA21 | CA2 | CA3 | HA32 | 119.9° | 90.0° |
| HA22 | CA2 | CA1 | HA11 | 84.2° | 90.0° |
| HA22 | CA2 | CA1 | HA12 | 38.7° | 90.0° |
| HA22 | CA2 | CA3 | HA31 | 4.2° | 90.0° |
| HA22 | CA2 | CA3 | HA32 | 117.9° | 90.0° |
| C1 | C6 | C5 | H6 | 180.0° | 90.0° |
| C1 | C6 | C5 | C4 | 3.1° | 90.0° |
| C1 | C6 | C5 | H5 | 176.9° | 90.0° |
| C6 | C1 | C2 | C3 | 4.1° | 90.0° |
| C6 | C1 | C2 | N2 | 176.9° | 90.0° |
| C2 | C1 | C6 | C5 | 3.9° | 90.0° |
| C2 | C1 | C6 | H6 | 176.1° | 90.0° |
| C1 | C2 | C3 | C4 | 3.5° | 90.0° |
| C1 | C2 | C3 | N2 | 179.1° | 90.0° |
| C1 | C2 | C3 | H3 | 176.5° | 90.0° |
| C1 | C2 | N2 | O2A | 2.4° | 90.0° |
| C1 | C2 | N2 | O2B | 178.3° | 90.0° |
| C6 | C5 | C4 | H5 | 180.0° | 90.0° |
| C6 | C5 | C4 | C3 | 2.5° | 90.0° |
| C6 | C5 | C4 | N4 | 179.4° | 90.0° |
| H6 | C6 | C5 | C4 | 176.9° | 90.0° |
| H6 | C6 | C5 | H5 | 3.1° | 90.0° |
| C5 | C4 | C3 | N4 | 178.0° | 90.0° |
| C5 | C4 | C3 | C2 | 2.7° | 90.0° |
| C5 | C4 | C3 | H3 | 177.3° | 90.0° |
| C5 | C4 | N4 | O4A | 4.1° | 90.0° |
| C5 | C4 | N4 | O4B | 174.7° | 90.0° |
| H5 | C5 | C4 | C3 | 177.5° | 90.0° |
| H5 | C5 | C4 | N4 | 0.6° | 90.0° |
| C4 | C3 | C2 | H3 | 180.0° | 90.0° |
| C4 | C3 | C2 | N2 | 177.4° | 90.0° |
| C3 | C4 | N4 | O4A | 177.9° | 90.0° |
| C3 | C4 | N4 | O4B | 7.3° | 90.0° |
| N4 | C4 | C3 | C2 | 179.2° | 90.0° |
| N4 | C4 | C3 | H3 | 0.8° | 90.0° |
| C4 | N4 | O4A | O4B | 170.1° | 90.0° |
| C3 | C2 | N2 | O2A | 176.7° | 90.0° |
| C3 | C2 | N2 | O2B | 0.8° | 90.0° |
| H3 | C3 | C2 | N2 | 2.6° | 90.0° |
| C2 | N2 | O2A | O2B | 176.2° | 90.0° |
