841
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| C14 | C13 | sing | 1.55Å | 1.51Å | |
| C15 | N3 | sing | 1.47Å | 1.51Å | |
| C13 | C12 | sing | 1.54Å | 1.51Å | |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| N3 | C11 | sing | 1.35Å | 1.32Å | |
| O | C11 | doub | 1.22Å | 1.25Å | |
| C11 | N2 | sing | 1.35Å | 1.36Å | |
| C9 | C8 | sing | 1.53Å | 1.56Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| N2 | C10 | sing | 1.46Å | 1.49Å | |
| C7 | C10 | sing | 1.53Å | 1.56Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| N1 | C5 | sing | 1.47Å | 1.44Å | |
| N1 | C3 | sing | 1.39Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| N | C3 | doub | 1.32Å | 1.36Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.45Å | Aromatic |
| C4 | C | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.08Å | 1.08Å | |
| C | H22 | sing | 1.08Å | 1.08Å | |
| C2 | H23 | sing | 1.08Å | 1.08Å | |
| C1 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 109.5° | 101.6° |
| C14 | C15 | N3 | 95.8° | 104.8° |
| C14 | C15 | H1 | 112.8° | 110.4° |
| C14 | C15 | H2 | 112.8° | 110.4° |
| C15 | C14 | H3 | 109.4° | 111.0° |
| C15 | C14 | H4 | 109.4° | 111.0° |
| C14 | C13 | C12 | 102.9° | 102.9° |
| C13 | C14 | H3 | 109.5° | 111.0° |
| C13 | C14 | H4 | 109.5° | 111.0° |
| C14 | C13 | H5 | 111.1° | 110.7° |
| C14 | C13 | H6 | 111.1° | 110.8° |
| C15 | N3 | C12 | 117.2° | 108.7° |
| C15 | N3 | C11 | 119.6° | 125.7° |
| N3 | C15 | H1 | 112.8° | 110.3° |
| N3 | C15 | H2 | 112.8° | 110.3° |
| C13 | C12 | N3 | 102.3° | 107.3° |
| C12 | C13 | H5 | 111.1° | 110.7° |
| C12 | C13 | H6 | 111.1° | 110.7° |
| C13 | C12 | H7 | 111.2° | 109.7° |
| C13 | C12 | H8 | 111.2° | 110.1° |
| C12 | N3 | C11 | 123.1° | 125.6° |
| N3 | C12 | H7 | 111.2° | 109.9° |
| N3 | C12 | H8 | 111.2° | 109.9° |
| N3 | C11 | O | 119.1° | 120.0° |
| N3 | C11 | N2 | 120.3° | 120.0° |
| O | C11 | N2 | 120.6° | 120.0° |
| C11 | N2 | C10 | 122.7° | 120.0° |
| C11 | N2 | H9 | 118.6° | 119.9° |
| C8 | C9 | N1 | 99.2° | 109.5° |
| C9 | C8 | C7 | 110.1° | 109.3° |
| C9 | C8 | H17 | 109.3° | 109.5° |
| C9 | C8 | H18 | 109.3° | 109.5° |
| C8 | C9 | H19 | 112.0° | 109.5° |
| C8 | C9 | H20 | 112.0° | 109.5° |
| C9 | N1 | C5 | 112.7° | 111.2° |
| C9 | N1 | C3 | 121.1° | 111.0° |
| N1 | C9 | H19 | 112.0° | 109.4° |
| N1 | C9 | H20 | 112.0° | 109.4° |
| C8 | C7 | C10 | 112.5° | 109.6° |
| C8 | C7 | C6 | 109.7° | 109.2° |
| C8 | C7 | H12 | 109.6° | 109.5° |
| C7 | C8 | H17 | 109.3° | 109.5° |
| C7 | C8 | H18 | 109.3° | 109.5° |
| N2 | C10 | C7 | 113.0° | 109.5° |
| C10 | N2 | H9 | 118.7° | 120.0° |
| N2 | C10 | H10 | 108.6° | 109.4° |
| N2 | C10 | H11 | 108.6° | 109.5° |
| C10 | C7 | C6 | 106.1° | 109.5° |
| C7 | C10 | H10 | 108.6° | 109.4° |
| C7 | C10 | H11 | 108.6° | 109.5° |
| C10 | C7 | H12 | 109.2° | 109.5° |
| C7 | C6 | C5 | 109.1° | 109.3° |
| C6 | C7 | H12 | 109.6° | 109.5° |
| C7 | C6 | H13 | 109.5° | 109.6° |
| C7 | C6 | H14 | 109.6° | 109.5° |
| C5 | N1 | C3 | 123.8° | 111.0° |
| N1 | C5 | C6 | 103.3° | 109.5° |
| N1 | C5 | H15 | 111.0° | 109.5° |
| N1 | C5 | H16 | 111.0° | 109.5° |
| N1 | C3 | N | 117.2° | 119.7° |
| N1 | C3 | C4 | 122.3° | 119.7° |
| C5 | C6 | H13 | 109.6° | 109.5° |
| C5 | C6 | H14 | 109.6° | 109.5° |
| C6 | C5 | H15 | 111.0° | 109.4° |
| C6 | C5 | H16 | 111.0° | 109.5° |
| C3 | N | C2 | 121.6° | 121.7° |
| N | C3 | C4 | 120.4° | 120.5° |
| N | C2 | C1 | 120.7° | 120.8° |
| N | C2 | H23 | 119.7° | 119.5° |
| C3 | C4 | C | 120.6° | 119.1° |
| C3 | C4 | H21 | 119.7° | 120.4° |
| C2 | C1 | C | 118.3° | 119.4° |
| C1 | C2 | H23 | 119.6° | 119.6° |
| C2 | C1 | H24 | 120.9° | 120.3° |
| C4 | C | C1 | 118.4° | 118.5° |
| C | C4 | H21 | 119.7° | 120.5° |
| C4 | C | H22 | 120.8° | 120.8° |
| C1 | C | H22 | 120.8° | 120.7° |
| C | C1 | H24 | 120.9° | 120.3° |
| H1 | C15 | H2 | 109.5° | 110.4° |
| H3 | C14 | H4 | 109.5° | 110.9° |
| H5 | C13 | H6 | 109.5° | 110.8° |
| H7 | C12 | H8 | 109.5° | 110.0° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| H15 | C5 | H16 | 109.5° | 109.5° |
| H17 | C8 | H18 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H3 | 120.0° | 118.1° |
| C15 | C14 | C13 | H4 | 120.0° | 118.1° |
| C14 | C15 | N3 | H1 | 117.7° | 118.8° |
| C14 | C15 | N3 | H2 | 117.7° | 118.9° |
| C15 | C14 | C13 | C12 | 36.9° | 35.5° |
| C14 | C15 | N3 | C12 | 13.1° | 24.1° |
| C14 | C15 | N3 | C11 | 163.7° | 155.6° |
| C14 | C15 | H1 | H2 | 126.4° | 122.4° |
| C15 | C14 | H3 | H4 | 120.0° | 123.9° |
| C15 | C14 | C13 | H5 | 155.8° | 82.8° |
| C15 | C14 | C13 | H6 | 82.1° | 153.9° |
| C13 | C14 | C15 | N3 | 29.7° | 37.0° |
| C14 | C13 | C12 | H5 | 118.9° | 118.3° |
| C14 | C13 | C12 | H6 | 118.9° | 118.4° |
| C14 | C13 | C12 | N3 | 25.6° | 22.2° |
| C13 | C14 | C15 | H1 | 88.0° | 81.8° |
| C13 | C14 | C15 | H2 | 147.4° | 155.8° |
| C13 | C14 | H3 | H4 | 120.0° | 123.9° |
| C14 | C13 | H5 | H6 | 123.1° | 123.3° |
| C14 | C13 | C12 | H7 | 93.3° | 97.2° |
| C14 | C13 | C12 | H8 | 144.4° | 141.7° |
| C15 | N3 | C12 | C13 | 7.9° | 1.1° |
| C15 | N3 | C12 | C11 | 176.7° | 179.7° |
| C15 | N3 | C11 | O | 1.8° | 179.7° |
| C15 | N3 | C11 | N2 | 177.0° | 0.7° |
| N3 | C15 | H1 | H2 | 126.4° | 122.2° |
| N3 | C15 | C14 | H3 | 90.3° | 155.1° |
| N3 | C15 | C14 | H4 | 149.7° | 81.1° |
| C15 | N3 | C12 | H7 | 111.0° | 120.3° |
| C15 | N3 | C12 | H8 | 126.8° | 118.6° |
| C13 | C12 | N3 | H7 | 118.9° | 119.2° |
| C13 | C12 | N3 | H8 | 118.9° | 119.6° |
| C13 | C12 | N3 | C11 | 175.4° | 178.6° |
| C12 | C13 | C14 | H3 | 83.1° | 153.5° |
| C12 | C13 | C14 | H4 | 156.9° | 82.6° |
| C12 | C13 | H5 | H6 | 123.0° | 123.3° |
| C13 | C12 | H7 | H8 | 123.3° | 121.2° |
| C12 | N3 | C11 | O | 174.8° | 0.1° |
| C12 | N3 | C11 | N2 | 6.4° | 179.7° |
| C12 | N3 | C15 | H1 | 104.6° | 94.7° |
| C12 | N3 | C15 | H2 | 130.8° | 143.0° |
| N3 | C12 | C13 | H5 | 144.5° | 96.1° |
| N3 | C12 | C13 | H6 | 93.4° | 140.6° |
| N3 | C12 | H7 | H8 | 123.3° | 121.1° |
| N3 | C11 | O | N2 | 178.8° | 179.6° |
| N3 | C11 | N2 | C10 | 170.1° | 179.7° |
| C11 | N3 | C15 | H1 | 78.6° | 85.6° |
| C11 | N3 | C15 | H2 | 46.0° | 36.7° |
| C11 | N3 | C12 | H7 | 65.7° | 59.4° |
| C11 | N3 | C12 | H8 | 56.5° | 61.7° |
| N3 | C11 | N2 | H9 | 9.9° | 0.4° |
| O | C11 | N2 | C10 | 11.1° | 0.1° |
| O | C11 | N2 | H9 | 168.9° | 180.0° |
| C11 | N2 | C10 | H9 | 180.0° | 179.9° |
| C11 | N2 | C10 | C7 | 69.0° | 180.0° |
| C11 | N2 | C10 | H10 | 170.4° | 60.1° |
| C11 | N2 | C10 | H11 | 51.5° | 60.0° |
| C8 | C9 | N1 | H19 | 118.3° | 120.0° |
| C8 | C9 | N1 | H20 | 118.3° | 120.0° |
| C9 | C8 | C7 | H17 | 120.1° | 120.0° |
| C9 | C8 | C7 | H18 | 120.1° | 119.9° |
| C9 | C8 | C7 | C10 | 175.4° | 62.3° |
| C9 | C8 | C7 | C6 | 57.5° | 57.7° |
| C8 | C9 | N1 | C5 | 75.0° | 61.7° |
| C8 | C9 | N1 | C3 | 88.0° | 174.2° |
| C9 | C8 | C7 | H12 | 62.9° | 177.6° |
| C9 | C8 | H17 | H18 | 119.7° | 120.0° |
| C8 | C9 | H19 | H20 | 124.8° | 120.0° |
| N1 | C9 | C8 | C7 | 62.0° | 59.2° |
| C9 | N1 | C5 | C3 | 162.5° | 124.1° |
| C9 | N1 | C5 | C6 | 75.9° | 61.7° |
| C9 | N1 | C3 | N | 2.8° | 0.3° |
| C9 | N1 | C3 | C4 | 173.1° | 180.0° |
| C9 | N1 | C5 | H15 | 43.1° | 58.3° |
| C9 | N1 | C5 | H16 | 165.1° | 178.3° |
| N1 | C9 | C8 | H17 | 58.1° | 60.8° |
| N1 | C9 | C8 | H18 | 178.0° | 179.2° |
| N1 | C9 | H19 | H20 | 124.8° | 120.0° |
| C8 | C7 | C10 | N2 | 30.9° | 65.2° |
| C8 | C7 | C10 | C6 | 120.0° | 119.7° |
| C8 | C7 | C10 | H12 | 122.0° | 120.1° |
| C8 | C7 | C6 | H12 | 120.4° | 120.0° |
| C8 | C7 | C6 | C5 | 55.2° | 57.6° |
| C8 | C7 | C10 | H10 | 89.7° | 54.7° |
| C8 | C7 | C10 | H11 | 151.4° | 174.7° |
| C8 | C7 | C6 | H13 | 64.7° | 177.6° |
| C8 | C7 | C6 | H14 | 175.1° | 62.3° |
| C7 | C8 | H17 | H18 | 119.7° | 120.1° |
| C7 | C8 | C9 | H19 | 56.4° | 179.2° |
| C7 | C8 | C9 | H20 | 179.7° | 60.8° |
| N2 | C10 | C7 | H10 | 120.5° | 119.9° |
| N2 | C10 | C7 | H11 | 120.5° | 120.0° |
| N2 | C10 | C7 | C6 | 150.9° | 175.0° |
| N2 | C10 | H10 | H11 | 118.4° | 120.0° |
| N2 | C10 | C7 | H12 | 91.1° | 54.9° |
| C10 | C7 | C6 | H12 | 117.8° | 120.1° |
| C10 | C7 | C6 | C5 | 177.0° | 62.3° |
| C7 | C10 | N2 | H9 | 111.0° | 0.1° |
| C7 | C10 | H10 | H11 | 118.4° | 120.0° |
| C10 | C7 | C6 | H13 | 57.1° | 57.6° |
| C10 | C7 | C6 | H14 | 63.0° | 177.7° |
| C10 | C7 | C8 | H17 | 55.3° | 177.8° |
| C10 | C7 | C8 | H18 | 64.6° | 57.7° |
| C7 | C6 | C5 | N1 | 60.2° | 59.1° |
| C7 | C6 | C5 | H13 | 119.9° | 120.0° |
| C7 | C6 | C5 | H14 | 120.0° | 120.0° |
| C6 | C7 | C10 | H10 | 30.3° | 65.0° |
| C6 | C7 | C10 | H11 | 88.6° | 55.0° |
| C7 | C6 | H13 | H14 | 120.2° | 120.1° |
| C7 | C6 | C5 | H15 | 58.8° | 60.9° |
| C7 | C6 | C5 | H16 | 179.2° | 179.2° |
| C6 | C7 | C8 | H17 | 62.6° | 62.3° |
| C6 | C7 | C8 | H18 | 177.6° | 177.6° |
| N1 | C5 | C6 | H15 | 119.0° | 120.0° |
| N1 | C5 | C6 | H16 | 119.0° | 120.1° |
| C5 | N1 | C3 | N | 163.9° | 124.5° |
| C5 | N1 | C3 | C4 | 12.0° | 55.8° |
| N1 | C5 | C6 | H13 | 59.7° | 179.1° |
| N1 | C5 | C6 | H14 | 179.8° | 60.8° |
| N1 | C5 | H15 | H16 | 122.9° | 120.0° |
| C5 | N1 | C9 | H19 | 43.3° | 178.3° |
| C5 | N1 | C9 | H20 | 166.7° | 58.3° |
| C3 | N1 | C5 | C6 | 86.6° | 174.2° |
| N1 | C3 | N | C4 | 176.0° | 179.8° |
| N1 | C3 | N | C2 | 176.3° | 180.0° |
| N1 | C3 | C4 | C | 177.7° | 180.0° |
| C3 | N1 | C5 | H15 | 154.4° | 65.8° |
| C3 | N1 | C5 | H16 | 32.4° | 54.2° |
| C3 | N1 | C9 | H19 | 153.7° | 54.2° |
| C3 | N1 | C9 | H20 | 30.3° | 65.8° |
| N1 | C3 | C4 | H21 | 2.3° | 0.0° |
| C5 | C6 | C7 | H12 | 65.2° | 177.6° |
| C5 | C6 | H13 | H14 | 120.2° | 120.0° |
| C6 | C5 | H15 | H16 | 122.9° | 120.0° |
| C3 | N | C2 | C1 | 1.5° | 0.1° |
| N | C3 | C4 | C | 2.0° | 0.2° |
| N | C3 | C4 | H21 | 178.1° | 179.8° |
| C3 | N | C2 | H23 | 178.6° | 180.0° |
| C2 | N | C3 | C4 | 0.4° | 0.2° |
| N | C2 | C1 | H23 | 180.0° | 179.9° |
| N | C2 | C1 | C | 1.7° | 0.4° |
| N | C2 | C1 | H24 | 178.3° | 180.0° |
| C3 | C4 | C | H21 | 180.0° | 180.0° |
| C3 | C4 | C | C1 | 1.6° | 0.0° |
| C3 | C4 | C | H22 | 178.4° | 180.0° |
| C2 | C1 | C | C4 | 0.1° | 0.3° |
| C2 | C1 | C | H24 | 180.0° | 179.7° |
| C2 | C1 | C | H22 | 179.9° | 179.7° |
| C4 | C | C1 | H22 | 180.0° | 180.0° |
| C4 | C | C1 | H24 | 179.8° | 180.0° |
| C1 | C | C4 | H21 | 178.4° | 180.0° |
| C | C1 | C2 | H23 | 178.3° | 179.7° |
| H1 | C15 | C14 | H3 | 152.0° | 36.3° |
| H1 | C15 | C14 | H4 | 32.0° | 160.1° |
| H2 | C15 | C14 | H3 | 27.4° | 86.1° |
| H2 | C15 | C14 | H4 | 92.6° | 37.8° |
| H3 | C14 | C13 | H5 | 35.8° | 35.2° |
| H3 | C14 | C13 | H6 | 157.9° | 88.1° |
| H4 | C14 | C13 | H5 | 84.2° | 159.1° |
| H4 | C14 | C13 | H6 | 37.9° | 35.8° |
| H5 | C13 | C12 | H7 | 25.7° | 144.5° |
| H5 | C13 | C12 | H8 | 96.6° | 23.4° |
| H6 | C13 | C12 | H7 | 147.8° | 21.3° |
| H6 | C13 | C12 | H8 | 25.5° | 99.9° |
| H9 | N2 | C10 | H10 | 9.6° | 120.0° |
| H9 | N2 | C10 | H11 | 128.5° | 119.9° |
| H10 | C10 | C7 | H12 | 148.4° | 174.8° |
| H11 | C10 | C7 | H12 | 29.4° | 65.1° |
| H12 | C7 | C6 | H13 | 174.9° | 62.4° |
| H12 | C7 | C6 | H14 | 54.7° | 57.7° |
| H12 | C7 | C8 | H17 | 177.0° | 57.7° |
| H12 | C7 | C8 | H18 | 57.2° | 62.4° |
| H13 | C6 | C5 | H15 | 178.7° | 59.2° |
| H13 | C6 | C5 | H16 | 59.3° | 60.8° |
| H14 | C6 | C5 | H15 | 61.2° | 179.2° |
| H14 | C6 | C5 | H16 | 60.8° | 59.2° |
| H17 | C8 | C9 | H19 | 176.5° | 59.2° |
| H17 | C8 | C9 | H20 | 60.2° | 179.2° |
| H18 | C8 | C9 | H19 | 63.7° | 60.9° |
| H18 | C8 | C9 | H20 | 59.7° | 59.2° |
| H21 | C4 | C | H22 | 1.6° | 0.0° |
| H22 | C | C1 | H24 | 0.2° | 0.0° |
| H23 | C2 | C1 | H24 | 1.7° | 0.1° |
