2B8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | N4 | sing | 1.46Å | 1.47Å | |
| N4 | C5 | sing | 1.35Å | 1.37Å | Aromatic |
| N4 | C16 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | N6 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C16 | C7 | doub | 1.35Å | 1.37Å | Aromatic |
| O18 | C17 | doub | 1.21Å | 1.22Å | |
| N6 | C7 | sing | 1.34Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.47Å | |
| C17 | O19 | sing | 1.34Å | 1.35Å | |
| C17 | C9 | sing | 1.51Å | 1.53Å | |
| C14 | C9 | sing | 1.53Å | 1.56Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.58Å | |
| C12 | N13 | sing | 1.47Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.08Å | 1.08Å | |
| N13 | H21 | sing | 1.01Å | 1.00Å | |
| N13 | H22 | sing | 1.01Å | 1.00Å | |
| O19 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.0° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.6° | 109.4° |
| C1 | C2 | H5 | 109.6° | 109.5° |
| C2 | C3 | N4 | 115.7° | 109.4° |
| C3 | C2 | H4 | 109.6° | 109.5° |
| C3 | C2 | H5 | 109.6° | 109.5° |
| C2 | C3 | H6 | 107.9° | 109.5° |
| C2 | C3 | H7 | 107.9° | 109.4° |
| C3 | N4 | C5 | 126.2° | 126.5° |
| C3 | N4 | C16 | 126.0° | 126.5° |
| N4 | C3 | H6 | 107.9° | 109.5° |
| N4 | C3 | H7 | 107.9° | 109.5° |
| C5 | N4 | C16 | 107.8° | 106.9° |
| N4 | C5 | N6 | 108.1° | 108.8° |
| N4 | C5 | H20 | 125.9° | 125.6° |
| N4 | C16 | C15 | 127.1° | 128.4° |
| N4 | C16 | C7 | 105.7° | 107.1° |
| C5 | N6 | C7 | 109.1° | 109.1° |
| N6 | C5 | H20 | 126.0° | 125.6° |
| C16 | C15 | C14 | 108.5° | 108.4° |
| C15 | C16 | C7 | 127.2° | 124.4° |
| C16 | C15 | H18 | 109.7° | 109.6° |
| C16 | C15 | H19 | 109.7° | 109.6° |
| C15 | C14 | C9 | 113.2° | 109.5° |
| C15 | C14 | H16 | 108.5° | 109.5° |
| C15 | C14 | H17 | 108.5° | 109.4° |
| C14 | C15 | H18 | 109.7° | 109.7° |
| C14 | C15 | H19 | 109.7° | 109.8° |
| C16 | C7 | N6 | 109.2° | 108.0° |
| C16 | C7 | C8 | 126.9° | 124.0° |
| O18 | C17 | O19 | 117.4° | 119.9° |
| O18 | C17 | C9 | 128.1° | 120.1° |
| N6 | C7 | C8 | 123.8° | 128.1° |
| C7 | C8 | C9 | 106.9° | 108.5° |
| C7 | C8 | H8 | 110.1° | 109.7° |
| C7 | C8 | H9 | 110.1° | 109.7° |
| O19 | C17 | C9 | 114.5° | 120.0° |
| C17 | O19 | H24 | 109.5° | 117.0° |
| C17 | C9 | C14 | 111.5° | 109.4° |
| C17 | C9 | C8 | 105.0° | 109.5° |
| C17 | C9 | C10 | 106.9° | 109.5° |
| C14 | C9 | C8 | 114.9° | 109.5° |
| C14 | C9 | C10 | 109.3° | 109.5° |
| C9 | C14 | H16 | 108.5° | 109.5° |
| C9 | C14 | H17 | 108.5° | 109.4° |
| C8 | C9 | C10 | 108.9° | 109.4° |
| C9 | C8 | H8 | 110.1° | 109.7° |
| C9 | C8 | H9 | 110.1° | 109.7° |
| C9 | C10 | C11 | 114.6° | 109.5° |
| C9 | C10 | H10 | 108.2° | 109.4° |
| C9 | C10 | H11 | 108.2° | 109.4° |
| C10 | C11 | C12 | 112.6° | 109.5° |
| C11 | C10 | H10 | 108.2° | 109.5° |
| C11 | C10 | H11 | 108.2° | 109.5° |
| C10 | C11 | H12 | 108.7° | 109.5° |
| C10 | C11 | H13 | 108.7° | 109.4° |
| C11 | C12 | N13 | 109.3° | 109.5° |
| C12 | C11 | H12 | 108.7° | 109.5° |
| C12 | C11 | H13 | 108.7° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| N13 | C12 | H14 | 109.5° | 109.5° |
| N13 | C12 | H15 | 109.5° | 109.5° |
| C12 | N13 | H21 | 109.5° | 111.0° |
| C12 | N13 | H22 | 109.5° | 111.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.6° |
| H10 | C10 | H11 | 109.4° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.7° |
| H21 | N13 | H22 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 119.9° | 120.0° |
| C1 | C2 | C3 | H5 | 119.9° | 120.0° |
| C1 | C2 | C3 | N4 | 170.2° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.2° | 120.0° |
| C1 | C2 | C3 | H6 | 49.3° | 60.0° |
| C1 | C2 | C3 | H7 | 68.8° | 60.0° |
| C2 | C3 | N4 | H6 | 120.9° | 120.0° |
| C2 | C3 | N4 | H7 | 120.9° | 120.0° |
| C2 | C3 | N4 | C5 | 0.6° | 95.1° |
| C2 | C3 | N4 | C16 | 178.6° | 85.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 120.2° | 120.0° |
| C2 | C3 | H6 | H7 | 117.2° | 120.0° |
| C3 | N4 | C5 | C16 | 179.3° | 179.9° |
| C3 | N4 | C5 | N6 | 179.1° | 180.0° |
| C3 | N4 | C16 | C15 | 0.1° | 0.1° |
| C3 | N4 | C16 | C7 | 179.5° | 179.9° |
| N4 | C3 | C2 | H4 | 69.8° | 60.0° |
| N4 | C3 | C2 | H5 | 50.4° | 60.0° |
| N4 | C3 | H6 | H7 | 117.1° | 120.1° |
| C3 | N4 | C5 | H20 | 0.9° | 0.1° |
| N4 | C5 | N6 | H20 | 180.0° | 179.9° |
| C5 | N4 | C16 | C15 | 179.2° | 179.9° |
| C5 | N4 | C16 | C7 | 1.2° | 0.1° |
| N4 | C5 | N6 | C7 | 1.4° | 0.0° |
| C5 | N4 | C3 | H6 | 121.5° | 145.0° |
| C5 | N4 | C3 | H7 | 120.4° | 24.9° |
| C16 | N4 | C5 | N6 | 1.6° | 0.1° |
| N4 | C16 | C15 | C7 | 179.6° | 180.0° |
| N4 | C16 | C15 | C14 | 167.1° | 163.6° |
| N4 | C16 | C7 | N6 | 0.4° | 0.1° |
| N4 | C16 | C7 | C8 | 178.4° | 179.9° |
| C16 | N4 | C3 | H6 | 57.7° | 35.0° |
| C16 | N4 | C3 | H7 | 60.5° | 155.0° |
| N4 | C16 | C15 | H18 | 47.3° | 43.8° |
| N4 | C16 | C15 | H19 | 73.1° | 76.7° |
| C16 | N4 | C5 | H20 | 178.4° | 180.0° |
| C5 | N6 | C7 | C16 | 0.6° | 0.1° |
| C5 | N6 | C7 | C8 | 177.5° | 179.9° |
| C16 | C15 | C14 | H18 | 119.8° | 119.7° |
| C16 | C15 | C14 | H19 | 119.9° | 119.7° |
| C15 | C16 | C7 | N6 | 180.0° | 179.9° |
| C15 | C16 | C7 | C8 | 1.9° | 0.1° |
| C16 | C15 | C14 | C9 | 38.6° | 49.7° |
| C16 | C15 | C14 | H16 | 81.9° | 70.4° |
| C16 | C15 | C14 | H17 | 159.2° | 169.6° |
| C16 | C15 | H18 | H19 | 120.5° | 120.5° |
| C14 | C15 | C16 | C7 | 13.3° | 16.5° |
| C15 | C14 | C9 | C17 | 62.2° | 169.9° |
| C15 | C14 | C9 | H16 | 120.6° | 120.1° |
| C15 | C14 | C9 | H17 | 120.6° | 119.9° |
| C15 | C14 | C9 | C8 | 57.1° | 70.0° |
| C15 | C14 | C9 | C10 | 179.8° | 49.9° |
| C15 | C14 | H16 | H17 | 118.3° | 120.0° |
| C14 | C15 | H18 | H19 | 120.4° | 120.7° |
| C16 | C7 | N6 | C8 | 178.1° | 180.0° |
| C16 | C7 | C8 | C9 | 15.6° | 16.7° |
| C16 | C7 | C8 | H8 | 135.2° | 103.1° |
| C16 | C7 | C8 | H9 | 104.0° | 136.5° |
| C7 | C16 | C15 | H18 | 133.2° | 136.2° |
| C7 | C16 | C15 | H19 | 106.5° | 103.3° |
| O18 | C17 | O19 | C9 | 179.8° | 180.0° |
| O18 | C17 | C9 | C14 | 7.6° | 0.1° |
| O18 | C17 | C9 | C8 | 132.6° | 120.0° |
| O18 | C17 | C9 | C10 | 111.8° | 120.0° |
| O18 | C17 | O19 | H24 | 0.0° | 0.0° |
| N6 | C7 | C8 | C9 | 166.6° | 163.3° |
| N6 | C7 | C8 | H8 | 47.0° | 76.9° |
| N6 | C7 | C8 | H9 | 73.8° | 43.5° |
| C7 | N6 | C5 | H20 | 178.6° | 179.9° |
| C7 | C8 | C9 | C17 | 81.2° | 170.0° |
| C7 | C8 | C9 | C14 | 41.6° | 50.0° |
| C7 | C8 | C9 | H8 | 119.6° | 119.8° |
| C7 | C8 | C9 | H9 | 119.6° | 119.8° |
| C7 | C8 | C9 | C10 | 164.6° | 70.0° |
| C7 | C8 | H8 | H9 | 121.2° | 120.5° |
| O19 | C17 | C9 | C14 | 172.1° | 180.0° |
| O19 | C17 | C9 | C8 | 47.1° | 60.0° |
| O19 | C17 | C9 | C10 | 68.5° | 60.0° |
| C17 | C9 | C14 | C8 | 119.3° | 120.1° |
| C17 | C9 | C14 | C10 | 118.0° | 120.0° |
| C17 | C9 | C8 | C10 | 114.2° | 120.0° |
| C17 | C9 | C10 | C11 | 51.8° | 60.0° |
| C17 | C9 | C8 | H8 | 38.3° | 50.2° |
| C17 | C9 | C8 | H9 | 159.2° | 70.2° |
| C17 | C9 | C10 | H10 | 68.9° | 180.0° |
| C17 | C9 | C10 | H11 | 172.6° | 60.0° |
| C17 | C9 | C14 | H16 | 177.2° | 70.0° |
| C17 | C9 | C14 | H17 | 58.3° | 50.0° |
| C9 | C17 | O19 | H24 | 179.8° | 180.0° |
| C14 | C9 | C8 | C10 | 122.9° | 120.0° |
| C14 | C9 | C10 | C11 | 69.0° | 179.9° |
| C14 | C9 | C8 | H8 | 161.2° | 69.8° |
| C14 | C9 | C8 | H9 | 77.9° | 169.7° |
| C14 | C9 | C10 | H10 | 170.2° | 60.0° |
| C14 | C9 | C10 | H11 | 51.8° | 59.9° |
| C9 | C14 | H16 | H17 | 118.3° | 120.0° |
| C9 | C14 | C15 | H18 | 158.5° | 169.3° |
| C9 | C14 | C15 | H19 | 81.2° | 70.0° |
| C8 | C9 | C10 | C11 | 164.8° | 60.1° |
| C9 | C8 | H8 | H9 | 121.2° | 120.5° |
| C8 | C9 | C10 | H10 | 44.0° | 60.0° |
| C8 | C9 | C10 | H11 | 74.4° | 179.9° |
| C8 | C9 | C14 | H16 | 63.5° | 50.0° |
| C8 | C9 | C14 | H17 | 177.6° | 170.0° |
| C9 | C10 | C11 | H10 | 120.8° | 120.0° |
| C9 | C10 | C11 | H11 | 120.7° | 120.0° |
| C9 | C10 | C11 | C12 | 173.3° | 180.0° |
| C10 | C9 | C8 | H8 | 75.9° | 170.2° |
| C10 | C9 | C8 | H9 | 45.0° | 49.8° |
| C9 | C10 | H10 | H11 | 117.7° | 119.9° |
| C9 | C10 | C11 | H12 | 52.8° | 60.0° |
| C9 | C10 | C11 | H13 | 66.3° | 60.0° |
| C10 | C9 | C14 | H16 | 59.2° | 170.0° |
| C10 | C9 | C14 | H17 | 59.7° | 70.0° |
| C10 | C11 | C12 | H12 | 120.5° | 120.0° |
| C10 | C11 | C12 | H13 | 120.5° | 120.0° |
| C10 | C11 | C12 | N13 | 66.2° | 180.0° |
| C11 | C10 | H10 | H11 | 117.7° | 120.1° |
| C10 | C11 | H12 | H13 | 118.6° | 119.9° |
| C10 | C11 | C12 | H14 | 53.7° | 60.0° |
| C10 | C11 | C12 | H15 | 173.8° | 60.0° |
| C11 | C12 | N13 | H14 | 120.0° | 120.0° |
| C11 | C12 | N13 | H15 | 120.0° | 120.0° |
| C12 | C11 | C10 | H10 | 65.9° | 60.0° |
| C12 | C11 | C10 | H11 | 52.5° | 60.0° |
| C12 | C11 | H12 | H13 | 118.6° | 120.0° |
| C11 | C12 | H14 | H15 | 120.1° | 120.0° |
| C11 | C12 | N13 | H21 | 180.0° | 56.1° |
| C11 | C12 | N13 | H22 | 60.0° | 179.9° |
| N13 | C12 | C11 | H12 | 173.3° | 60.0° |
| N13 | C12 | C11 | H13 | 54.2° | 60.0° |
| N13 | C12 | H14 | H15 | 120.0° | 120.0° |
| C12 | N13 | H21 | H22 | 120.0° | 123.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.1° | 60.0° |
| H1 | C1 | C2 | H5 | 60.1° | 179.9° |
| H2 | C1 | C2 | H4 | 59.9° | 180.0° |
| H2 | C1 | C2 | H5 | 179.9° | 60.0° |
| H3 | C1 | C2 | H4 | 179.9° | 60.0° |
| H3 | C1 | C2 | H5 | 59.9° | 60.0° |
| H4 | C2 | C3 | H6 | 169.2° | 179.9° |
| H4 | C2 | C3 | H7 | 51.1° | 59.9° |
| H5 | C2 | C3 | H6 | 70.6° | 60.0° |
| H5 | C2 | C3 | H7 | 171.3° | 180.0° |
| H10 | C10 | C11 | H12 | 173.6° | 180.0° |
| H10 | C10 | C11 | H13 | 54.5° | 60.0° |
| H11 | C10 | C11 | H12 | 67.9° | 60.0° |
| H11 | C10 | C11 | H13 | 173.0° | 180.0° |
| H12 | C11 | C12 | H14 | 66.7° | 180.0° |
| H12 | C11 | C12 | H15 | 53.3° | 60.0° |
| H13 | C11 | C12 | H14 | 174.2° | 60.0° |
| H13 | C11 | C12 | H15 | 65.7° | 179.9° |
| H14 | C12 | N13 | H21 | 60.0° | 63.9° |
| H14 | C12 | N13 | H22 | 180.0° | 59.9° |
| H15 | C12 | N13 | H21 | 60.0° | 176.1° |
| H15 | C12 | N13 | H22 | 60.0° | 60.0° |
| H16 | C14 | C15 | H18 | 37.9° | 49.3° |
| H16 | C14 | C15 | H19 | 158.2° | 169.9° |
| H17 | C14 | C15 | H18 | 81.0° | 70.7° |
| H17 | C14 | C15 | H19 | 39.3° | 49.9° |
