MNQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BE | F1 | sing | 1.55Å | 1.52Å | |
| BE | F2 | sing | 1.55Å | 1.55Å | |
| BE | F3 | sing | 1.55Å | 1.57Å | |
| BE | OB3 | sing | 1.63Å | 1.61Å | |
| PB | OB1 | doub | 1.49Å | 1.47Å | |
| PB | OB2 | sing | 1.56Å | 1.54Å | |
| PB | OB3 | sing | 1.49Å | 1.61Å | |
| PB | OA3 | sing | 1.61Å | 1.61Å | |
| OB2 | HOB2 | sing | 0.86Å | 0.95Å | |
| OA3 | PA | sing | 1.59Å | 1.58Å | |
| PA | OA1 | sing | 1.52Å | 1.54Å | |
| PA | OA2 | doub | 1.48Å | 1.48Å | |
| PA | OE2 | sing | 1.58Å | 1.56Å | |
| OA1 | HOA2 | sing | 0.89Å | 0.95Å | |
| OE2 | CA1 | sing | 1.42Å | 1.42Å | |
| NA3 | CA2 | sing | 1.46Å | 1.51Å | |
| NA3 | C1 | sing | 1.39Å | 1.42Å | |
| NA3 | HNA1 | sing | 0.88Å | 1.00Å | |
| CA2 | CA1 | sing | 1.51Å | 1.51Å | |
| CA2 | HA21 | sing | 0.98Å | 1.10Å | |
| CA2 | HA22 | sing | 0.98Å | 1.10Å | |
| CA1 | HA11 | sing | 0.98Å | 1.10Å | |
| CA1 | HA12 | sing | 0.98Å | 1.10Å | |
| C1 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 0.94Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.34Å | Aromatic |
| C5 | H5 | sing | 0.94Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 0.94Å | 1.08Å | |
| C3 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | N3 | sing | 1.48Å | 1.43Å | |
| C2 | H2 | sing | 0.94Å | 1.08Å | |
| N3 | O3A | sing | 1.22Å | 1.26Å | |
| N3 | O3B | doub | 1.23Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | BE | F2 | 108.6° | 109.1° |
| F1 | BE | F3 | 116.1° | 109.3° |
| F1 | BE | OB3 | 109.0° | 109.2° |
| F2 | BE | F3 | 110.8° | 109.4° |
| F2 | BE | OB3 | 105.9° | 110.4° |
| F3 | BE | OB3 | 105.9° | 109.4° |
| BE | OB3 | PB | 134.5° | 110.6° |
| OB1 | PB | OB2 | 116.1° | 110.5° |
| OB1 | PB | OB3 | 111.8° | 116.7° |
| OB1 | PB | OA3 | 109.6° | 107.5° |
| OB2 | PB | OB3 | 108.3° | 110.7° |
| OB2 | PB | OA3 | 106.8° | 103.2° |
| PB | OB2 | HOB2 | 109.5° | 110.8° |
| OB3 | PB | OA3 | 103.5° | 107.3° |
| PB | OA3 | PA | 129.6° | 131.4° |
| OA3 | PA | OA1 | 109.6° | 104.8° |
| OA3 | PA | OA2 | 109.4° | 109.5° |
| OA3 | PA | OE2 | 103.5° | 103.7° |
| OA1 | PA | OA2 | 113.7° | 114.3° |
| OA1 | PA | OE2 | 105.2° | 108.5° |
| PA | OA1 | HOA2 | 109.5° | 113.6° |
| OA2 | PA | OE2 | 114.9° | 115.1° |
| PA | OE2 | CA1 | 120.7° | 121.4° |
| OE2 | CA1 | CA2 | 107.1° | 110.0° |
| OE2 | CA1 | HA11 | 110.3° | 109.4° |
| OE2 | CA1 | HA12 | 110.8° | 109.3° |
| CA2 | NA3 | C1 | 104.2° | 126.3° |
| CA2 | NA3 | HNA1 | 111.3° | 117.5° |
| NA3 | CA2 | CA1 | 116.3° | 114.5° |
| NA3 | CA2 | HA21 | 107.2° | 108.8° |
| NA3 | CA2 | HA22 | 105.7° | 108.8° |
| C1 | NA3 | HNA1 | 111.3° | 116.2° |
| NA3 | C1 | C6 | 125.6° | 116.4° |
| NA3 | C1 | C2 | 114.0° | 124.9° |
| CA1 | CA2 | HA21 | 107.2° | 108.4° |
| CA1 | CA2 | HA22 | 105.7° | 108.6° |
| CA2 | CA1 | HA11 | 110.3° | 109.6° |
| CA2 | CA1 | HA12 | 110.8° | 109.7° |
| HA21 | CA2 | HA22 | 115.0° | 107.5° |
| HA11 | CA1 | HA12 | 107.6° | 108.7° |
| C6 | C1 | C2 | 119.7° | 118.7° |
| C1 | C6 | C5 | 116.6° | 120.5° |
| C1 | C6 | H6 | 121.7° | 120.0° |
| C1 | C2 | C3 | 122.1° | 119.5° |
| C1 | C2 | H2 | 119.0° | 120.1° |
| C5 | C6 | H6 | 121.7° | 119.6° |
| C6 | C5 | C4 | 121.3° | 121.3° |
| C6 | C5 | H5 | 119.3° | 119.4° |
| C4 | C5 | H5 | 119.4° | 119.4° |
| C5 | C4 | C3 | 118.6° | 118.4° |
| C5 | C4 | H4 | 120.7° | 120.1° |
| C3 | C4 | H4 | 120.7° | 121.5° |
| C4 | C3 | C2 | 120.4° | 121.6° |
| C4 | C3 | N3 | 128.0° | 119.3° |
| C2 | C3 | N3 | 111.5° | 119.0° |
| C3 | C2 | H2 | 118.9° | 120.3° |
| C3 | N3 | O3A | 119.7° | 119.2° |
| C3 | N3 | O3B | 121.3° | 119.0° |
| O3A | N3 | O3B | 118.8° | 121.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | BE | F2 | F3 | 128.6° | 119.5° |
| F1 | BE | F2 | OB3 | 117.0° | 120.0° |
| F1 | BE | F3 | OB3 | 121.1° | 119.6° |
| F1 | BE | OB3 | PB | 79.5° | 177.6° |
| F2 | BE | F3 | OB3 | 114.4° | 121.1° |
| F2 | BE | OB3 | PB | 37.2° | 57.7° |
| F3 | BE | OB3 | PB | 154.9° | 62.8° |
| BE | OB3 | PB | OB1 | 96.2° | 10.7° |
| BE | OB3 | PB | OB2 | 32.9° | 138.2° |
| BE | OB3 | PB | OA3 | 145.9° | 109.8° |
| OB1 | PB | OB2 | OB3 | 126.6° | 130.8° |
| OB1 | PB | OB2 | OA3 | 122.5° | 114.7° |
| OB1 | PB | OB3 | OA3 | 117.8° | 120.5° |
| OB1 | PB | OB2 | HOB2 | 146.0° | 59.8° |
| OB1 | PB | OA3 | PA | 122.2° | 49.8° |
| OB2 | PB | OB3 | OA3 | 113.1° | 112.0° |
| OB2 | PB | OA3 | PA | 4.2° | 166.6° |
| OB3 | PB | OB2 | HOB2 | 19.3° | 71.0° |
| OB3 | PB | OA3 | PA | 118.4° | 76.4° |
| OA3 | PB | OB2 | HOB2 | 91.5° | 174.5° |
| PB | OA3 | PA | OA1 | 51.0° | 49.7° |
| PB | OA3 | PA | OA2 | 74.2° | 172.7° |
| PB | OA3 | PA | OE2 | 162.8° | 64.0° |
| OA3 | PA | OA1 | OA2 | 122.7° | 119.9° |
| OA3 | PA | OA1 | OE2 | 110.7° | 110.3° |
| OA3 | PA | OA2 | OE2 | 115.9° | 116.3° |
| OA3 | PA | OA1 | HOA2 | 35.2° | 176.7° |
| OA3 | PA | OE2 | CA1 | 64.6° | 178.4° |
| OA1 | PA | OA2 | OE2 | 121.3° | 126.5° |
| OA1 | PA | OE2 | CA1 | 179.5° | 70.6° |
| OA2 | PA | OA1 | HOA2 | 87.5° | 56.8° |
| OA2 | PA | OE2 | CA1 | 54.6° | 58.8° |
| OE2 | PA | OA1 | HOA2 | 145.9° | 73.0° |
| PA | OE2 | CA1 | CA2 | 157.6° | 176.5° |
| PA | OE2 | CA1 | HA11 | 37.6° | 56.0° |
| PA | OE2 | CA1 | HA12 | 81.4° | 63.0° |
| OE2 | CA1 | CA2 | NA3 | 142.5° | 156.9° |
| OE2 | CA1 | CA2 | HA11 | 120.0° | 120.4° |
| OE2 | CA1 | CA2 | HA12 | 120.9° | 120.3° |
| OE2 | CA1 | CA2 | HA21 | 22.5° | 81.4° |
| OE2 | CA1 | CA2 | HA22 | 100.7° | 35.0° |
| OE2 | CA1 | HA11 | HA12 | 121.0° | 119.4° |
| CA2 | NA3 | C1 | HNA1 | 120.0° | 179.8° |
| NA3 | CA2 | CA1 | HA21 | 120.0° | 121.7° |
| NA3 | CA2 | CA1 | HA22 | 116.9° | 121.8° |
| NA3 | CA2 | HA21 | HA22 | 117.2° | 117.6° |
| NA3 | CA2 | CA1 | HA11 | 22.5° | 82.7° |
| NA3 | CA2 | CA1 | HA12 | 96.6° | 36.5° |
| CA2 | NA3 | C1 | C6 | 177.6° | 178.7° |
| CA2 | NA3 | C1 | C2 | 7.2° | 1.6° |
| C1 | NA3 | CA2 | CA1 | 179.2° | 179.3° |
| C1 | NA3 | CA2 | HA21 | 60.8° | 57.8° |
| C1 | NA3 | CA2 | HA22 | 62.4° | 59.0° |
| NA3 | C1 | C6 | C2 | 169.9° | 179.7° |
| NA3 | C1 | C6 | C5 | 179.1° | 179.9° |
| NA3 | C1 | C6 | H6 | 0.9° | 0.3° |
| NA3 | C1 | C2 | C3 | 177.5° | 179.8° |
| NA3 | C1 | C2 | H2 | 2.6° | 0.1° |
| HNA1 | NA3 | CA2 | CA1 | 60.8° | 0.5° |
| HNA1 | NA3 | CA2 | HA21 | 59.2° | 122.0° |
| HNA1 | NA3 | CA2 | HA22 | 177.6° | 121.2° |
| HNA1 | NA3 | C1 | C6 | 57.6° | 1.5° |
| HNA1 | NA3 | C1 | C2 | 112.8° | 178.2° |
| CA1 | CA2 | HA21 | HA22 | 117.2° | 117.2° |
| CA2 | CA1 | HA11 | HA12 | 121.0° | 119.9° |
| HA21 | CA2 | CA1 | HA11 | 97.5° | 39.0° |
| HA21 | CA2 | CA1 | HA12 | 143.4° | 158.2° |
| HA22 | CA2 | CA1 | HA11 | 139.3° | 155.4° |
| HA22 | CA2 | CA1 | HA12 | 20.3° | 85.3° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 11.9° | 0.2° |
| C1 | C6 | C5 | H5 | 168.1° | 179.9° |
| C6 | C1 | C2 | C3 | 6.4° | 0.1° |
| C6 | C1 | C2 | H2 | 173.6° | 179.8° |
| C2 | C1 | C6 | C5 | 9.2° | 0.2° |
| C2 | C1 | C6 | H6 | 170.8° | 180.0° |
| C1 | C2 | C3 | C4 | 5.4° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N3 | 179.0° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 11.1° | 0.1° |
| C6 | C5 | C4 | H4 | 168.9° | 180.0° |
| H6 | C6 | C5 | C4 | 168.1° | 180.0° |
| H6 | C6 | C5 | H5 | 11.9° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 7.8° | 0.0° |
| C5 | C4 | C3 | N3 | 177.4° | 180.0° |
| H5 | C5 | C4 | C3 | 168.9° | 180.0° |
| H5 | C5 | C4 | H4 | 11.1° | 0.1° |
| C4 | C3 | C2 | N3 | 175.6° | 180.0° |
| C4 | C3 | C2 | H2 | 174.6° | 179.9° |
| C4 | C3 | N3 | O3A | 176.7° | 179.9° |
| C4 | C3 | N3 | O3B | 7.4° | 0.1° |
| H4 | C4 | C3 | C2 | 172.2° | 179.9° |
| H4 | C4 | C3 | N3 | 2.6° | 0.0° |
| C2 | C3 | N3 | O3A | 1.5° | 0.0° |
| C2 | C3 | N3 | O3B | 177.4° | 180.0° |
| N3 | C3 | C2 | H2 | 1.0° | 0.1° |
| C3 | N3 | O3A | O3B | 176.0° | 180.0° |
