B86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.33Å | 1.35Å | |
| C1 | C6 | sing | 1.41Å | 1.47Å | |
| C1 | N7 | sing | 1.38Å | 1.35Å | |
| N2 | C3 | sing | 1.33Å | 1.36Å | |
| C3 | N4 | sing | 1.35Å | 1.42Å | |
| C3 | O9 | doub | 1.22Å | 1.24Å | |
| N4 | C5 | sing | 1.36Å | 1.33Å | |
| N4 | C10 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | doub | 1.35Å | 1.38Å | |
| C6 | F8 | sing | 1.35Å | 1.34Å | |
| C10 | O11 | sing | 1.44Å | 1.43Å | |
| C10 | C14 | sing | 1.54Å | 1.52Å | |
| O11 | C12 | sing | 1.44Å | 1.43Å | |
| C12 | C13 | sing | 1.55Å | 1.50Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | O13 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.55Å | 1.51Å | |
| C15 | O16 | sing | 1.43Å | 1.42Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| O16 | HO16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 119.1° | 119.6° |
| N2 | C1 | N7 | 122.4° | 120.2° |
| C1 | N2 | C3 | 119.2° | 120.7° |
| C6 | C1 | N7 | 118.5° | 120.2° |
| C1 | C6 | C5 | 120.1° | 119.0° |
| C1 | C6 | F8 | 118.0° | 120.5° |
| C1 | N7 | HN7 | 120.0° | 120.0° |
| C1 | N7 | HN7A | 120.0° | 120.0° |
| N2 | C3 | N4 | 121.9° | 121.1° |
| N2 | C3 | O9 | 117.8° | 119.5° |
| N4 | C3 | O9 | 120.3° | 119.4° |
| C3 | N4 | C5 | 120.6° | 120.3° |
| C3 | N4 | C10 | 120.0° | 119.8° |
| C5 | N4 | C10 | 119.3° | 119.8° |
| N4 | C5 | C6 | 119.1° | 119.2° |
| N4 | C5 | H5 | 120.5° | 120.3° |
| N4 | C10 | O11 | 106.6° | 110.4° |
| N4 | C10 | C14 | 117.8° | 110.3° |
| N4 | C10 | H10 | 104.4° | 110.3° |
| C5 | C6 | F8 | 121.9° | 120.5° |
| C6 | C5 | H5 | 120.4° | 120.4° |
| O11 | C10 | C14 | 104.9° | 104.9° |
| C10 | O11 | C12 | 111.0° | 105.3° |
| O11 | C10 | H10 | 117.6° | 110.4° |
| C10 | C14 | C13 | 102.4° | 104.0° |
| C14 | C10 | H10 | 106.2° | 110.4° |
| C10 | C14 | H14 | 111.9° | 110.6° |
| C10 | C14 | H14A | 111.9° | 110.5° |
| O11 | C12 | C13 | 106.2° | 104.8° |
| O11 | C12 | C15 | 109.9° | 110.4° |
| O11 | C12 | H12 | 111.5° | 110.3° |
| C13 | C12 | C15 | 110.0° | 110.4° |
| C12 | C13 | O13 | 105.3° | 110.5° |
| C12 | C13 | C14 | 105.4° | 104.1° |
| C13 | C12 | H12 | 111.4° | 110.4° |
| C12 | C13 | H13 | 115.2° | 110.5° |
| C12 | C15 | O16 | 108.9° | 109.5° |
| C15 | C12 | H12 | 107.8° | 110.5° |
| C12 | C15 | H15 | 109.6° | 109.5° |
| C12 | C15 | H15A | 109.7° | 109.5° |
| O13 | C13 | C14 | 111.1° | 110.5° |
| O13 | C13 | H13 | 109.9° | 110.5° |
| C13 | O13 | HO13 | 109.5° | 114.0° |
| C14 | C13 | H13 | 109.8° | 110.6° |
| C13 | C14 | H14 | 111.9° | 110.5° |
| C13 | C14 | H14A | 111.9° | 110.5° |
| O16 | C15 | H15 | 109.7° | 109.4° |
| O16 | C15 | H15A | 109.6° | 109.4° |
| C15 | O16 | HO16 | 109.5° | 114.1° |
| HN7 | N7 | HN7A | 120.0° | 120.0° |
| H14 | C14 | H14A | 106.9° | 110.6° |
| H15 | C15 | H15A | 109.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | N7 | 179.3° | 179.7° |
| C1 | N2 | C3 | N4 | 0.9° | 0.0° |
| C1 | N2 | C3 | O9 | 179.8° | 180.0° |
| N2 | C1 | C6 | C5 | 0.7° | 0.1° |
| N2 | C1 | C6 | F8 | 178.6° | 180.0° |
| N2 | C1 | N7 | HN7 | 0.0° | 0.0° |
| N2 | C1 | N7 | HN7A | 180.0° | 180.0° |
| C6 | C1 | N2 | C3 | 1.1° | 0.0° |
| C1 | C6 | C5 | N4 | 0.1° | 0.1° |
| C1 | C6 | C5 | F8 | 179.3° | 179.9° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C1 | N7 | HN7 | 179.3° | 179.7° |
| C6 | C1 | N7 | HN7A | 0.7° | 0.3° |
| N7 | C1 | N2 | C3 | 179.7° | 179.8° |
| N7 | C1 | C6 | C5 | 180.0° | 179.8° |
| N7 | C1 | C6 | F8 | 0.7° | 0.3° |
| C1 | N7 | HN7 | HN7A | 180.0° | 180.0° |
| N2 | C3 | N4 | O9 | 179.3° | 180.0° |
| N2 | C3 | N4 | C5 | 0.3° | 0.1° |
| N2 | C3 | N4 | C10 | 178.0° | 179.9° |
| C3 | N4 | C5 | C10 | 177.7° | 180.0° |
| C3 | N4 | C5 | C6 | 0.1° | 0.1° |
| C3 | N4 | C10 | O11 | 125.7° | 53.5° |
| C3 | N4 | C10 | C14 | 116.9° | 61.9° |
| C3 | N4 | C5 | H5 | 180.0° | 180.0° |
| C3 | N4 | C10 | H10 | 0.6° | 175.8° |
| O9 | C3 | N4 | C5 | 179.6° | 180.0° |
| O9 | C3 | N4 | C10 | 2.7° | 0.0° |
| N4 | C5 | C6 | H5 | 180.0° | 179.9° |
| N4 | C5 | C6 | F8 | 179.2° | 180.0° |
| C5 | N4 | C10 | O11 | 52.1° | 126.5° |
| C5 | N4 | C10 | C14 | 65.3° | 118.1° |
| C5 | N4 | C10 | H10 | 177.2° | 4.2° |
| C10 | N4 | C5 | C6 | 177.6° | 179.9° |
| N4 | C10 | O11 | C14 | 125.7° | 118.8° |
| N4 | C10 | O11 | H10 | 116.7° | 122.2° |
| N4 | C10 | C14 | H10 | 116.6° | 122.2° |
| N4 | C10 | O11 | C12 | 147.4° | 159.3° |
| N4 | C10 | C14 | C13 | 149.2° | 142.8° |
| C10 | N4 | C5 | H5 | 2.3° | 0.0° |
| N4 | C10 | C14 | H14 | 90.8° | 98.6° |
| N4 | C10 | C14 | H14A | 29.2° | 24.2° |
| F8 | C6 | C5 | H5 | 0.9° | 0.1° |
| O11 | C10 | C14 | H10 | 125.1° | 118.9° |
| C10 | O11 | C12 | C13 | 3.0° | 40.5° |
| C10 | O11 | C12 | C15 | 122.0° | 159.3° |
| O11 | C10 | C14 | C13 | 30.9° | 24.0° |
| C10 | O11 | C12 | H12 | 118.6° | 78.3° |
| O11 | C10 | C14 | H14 | 150.9° | 142.6° |
| O11 | C10 | C14 | H14A | 89.1° | 94.6° |
| C14 | C10 | O11 | C12 | 21.7° | 40.5° |
| C10 | C14 | C13 | C12 | 29.2° | 0.0° |
| C10 | C14 | C13 | O13 | 84.4° | 118.6° |
| C10 | C14 | C13 | H14 | 120.0° | 118.7° |
| C10 | C14 | C13 | H14A | 120.0° | 118.6° |
| C10 | C14 | C13 | H13 | 153.9° | 118.7° |
| C10 | C14 | H14 | H14A | 122.9° | 122.8° |
| O11 | C12 | C13 | C15 | 119.0° | 118.8° |
| O11 | C12 | C13 | H12 | 121.6° | 118.8° |
| O11 | C12 | C15 | H12 | 121.7° | 122.3° |
| O11 | C12 | C13 | O13 | 100.5° | 142.6° |
| O11 | C12 | C13 | C14 | 17.1° | 24.0° |
| O11 | C12 | C15 | O16 | 56.6° | 66.5° |
| C12 | O11 | C10 | H10 | 95.9° | 78.4° |
| O11 | C12 | C13 | H13 | 138.3° | 94.8° |
| O11 | C12 | C15 | H15 | 63.4° | 173.6° |
| O11 | C12 | C15 | H15A | 176.6° | 53.5° |
| C13 | C12 | C15 | H12 | 121.7° | 122.3° |
| C12 | C13 | O13 | C14 | 113.7° | 114.6° |
| C12 | C13 | O13 | H13 | 124.6° | 122.6° |
| C12 | C13 | C14 | H13 | 124.6° | 118.7° |
| C13 | C12 | C15 | O16 | 60.1° | 178.1° |
| C12 | C13 | O13 | HO13 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 149.2° | 118.6° |
| C12 | C13 | C14 | H14A | 90.8° | 118.7° |
| C13 | C12 | C15 | H15 | 179.9° | 58.2° |
| C13 | C12 | C15 | H15A | 59.9° | 61.9° |
| C15 | C12 | C13 | O13 | 140.5° | 98.6° |
| C15 | C12 | C13 | C14 | 101.9° | 142.8° |
| C12 | C15 | O16 | H15 | 120.0° | 120.0° |
| C12 | C15 | O16 | H15A | 120.0° | 120.1° |
| C15 | C12 | C13 | H13 | 19.3° | 24.0° |
| C12 | C15 | H15 | H15A | 120.2° | 120.1° |
| C12 | C15 | O16 | HO16 | 180.0° | 179.9° |
| O13 | C13 | C14 | H13 | 121.7° | 122.7° |
| O13 | C13 | C12 | H12 | 21.1° | 23.8° |
| O13 | C13 | C14 | H14 | 35.6° | 0.0° |
| O13 | C13 | C14 | H14A | 155.6° | 122.7° |
| C13 | C14 | C10 | H10 | 94.2° | 95.0° |
| C14 | C13 | C12 | H12 | 138.7° | 94.8° |
| C14 | C13 | O13 | HO13 | 66.3° | 65.4° |
| C13 | C14 | H14 | H14A | 122.8° | 122.6° |
| O16 | C15 | C12 | H12 | 178.3° | 55.8° |
| O16 | C15 | H15 | H15A | 120.2° | 119.9° |
| H10 | C10 | C14 | H14 | 25.8° | 23.7° |
| H10 | C10 | C14 | H14A | 145.8° | 146.5° |
| H12 | C12 | C13 | H13 | 100.1° | 146.4° |
| H12 | C12 | C15 | H15 | 58.3° | 64.2° |
| H12 | C12 | C15 | H15A | 61.8° | 175.8° |
| H13 | C13 | O13 | HO13 | 55.4° | 57.4° |
| H13 | C13 | C14 | H14 | 86.1° | 122.7° |
| H13 | C13 | C14 | H14A | 33.9° | 0.0° |
| H15 | C15 | O16 | HO16 | 60.0° | 60.1° |
| H15A | C15 | O16 | HO16 | 60.0° | 59.9° |
