A1B5E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.34Å | 1.38Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| N | C3 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| N3 | C13 | sing | 1.35Å | 1.33Å | |
| O | C13 | doub | 1.21Å | 1.24Å | |
| C12 | C14 | sing | 1.55Å | 1.54Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| N2 | C15 | sing | 1.34Å | 1.35Å | |
| C15 | O1 | doub | 1.21Å | 1.23Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 125.1° | 126.4° |
| C | N | C3 | 127.8° | 126.4° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.4° |
| N | C | H4 | 109.4° | 109.5° |
| N | C1 | C2 | 106.2° | 106.8° |
| C1 | N | C3 | 106.8° | 107.2° |
| N | C1 | H5 | 126.9° | 126.7° |
| C1 | C2 | N1 | 110.4° | 108.0° |
| C1 | C2 | H6 | 124.8° | 126.0° |
| C2 | C1 | H5 | 126.9° | 126.6° |
| C2 | N1 | C3 | 105.1° | 109.3° |
| N1 | C2 | H6 | 124.8° | 126.0° |
| N1 | C3 | N | 111.5° | 108.7° |
| N1 | C3 | C4 | 124.5° | 125.6° |
| N | C3 | C4 | 124.0° | 125.7° |
| C3 | C4 | C5 | 110.6° | 109.5° |
| C3 | C4 | N2 | 108.0° | 109.5° |
| C3 | C4 | H | 108.1° | 109.5° |
| C4 | C5 | C6 | 121.1° | 120.0° |
| C4 | C5 | C10 | 120.3° | 120.0° |
| C5 | C4 | N2 | 113.3° | 109.5° |
| C5 | C4 | H | 108.0° | 109.4° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | C10 | 118.5° | 120.0° |
| C5 | C6 | H7 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | H7 | 119.7° | 120.0° |
| C6 | C7 | H8 | 119.8° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.0° |
| C8 | C7 | H8 | 119.8° | 120.0° |
| C7 | C8 | H9 | 120.2° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | H9 | 120.1° | 120.0° |
| C8 | C9 | H10 | 119.9° | 119.9° |
| C9 | C10 | C5 | 120.6° | 120.0° |
| C9 | C10 | H11 | 119.7° | 120.0° |
| C10 | C9 | H10 | 119.9° | 120.0° |
| C5 | C10 | H11 | 119.7° | 120.0° |
| C4 | N2 | C11 | 122.1° | 124.4° |
| C4 | N2 | C15 | 124.0° | 124.3° |
| N2 | C4 | H | 108.7° | 109.5° |
| N2 | C11 | C12 | 102.6° | 105.5° |
| C11 | N2 | C15 | 113.5° | 111.3° |
| N2 | C11 | H13 | 111.2° | 110.4° |
| N2 | C11 | H12 | 111.2° | 110.1° |
| C11 | C12 | C13 | 110.6° | 111.0° |
| C11 | C12 | C14 | 103.5° | 101.7° |
| C11 | C12 | H1 | 110.0° | 111.0° |
| C12 | C11 | H13 | 111.2° | 110.2° |
| C12 | C11 | H12 | 111.2° | 110.3° |
| C12 | C13 | N3 | 115.6° | 120.0° |
| C12 | C13 | O | 121.2° | 120.0° |
| C13 | C12 | C14 | 112.6° | 111.0° |
| C13 | C12 | H1 | 110.1° | 110.9° |
| N3 | C13 | O | 122.9° | 120.0° |
| C13 | N3 | H15 | 120.0° | 120.0° |
| C13 | N3 | H14 | 120.0° | 120.0° |
| C12 | C14 | C15 | 103.8° | 104.2° |
| C12 | C14 | H16 | 110.9° | 110.5° |
| C12 | C14 | H17 | 110.9° | 110.6° |
| C14 | C12 | H1 | 109.9° | 111.0° |
| C14 | C15 | N2 | 107.9° | 110.1° |
| C14 | C15 | O1 | 127.1° | 124.9° |
| C15 | C14 | H16 | 110.9° | 110.5° |
| C15 | C14 | H17 | 110.9° | 110.5° |
| N2 | C15 | O1 | 124.9° | 124.9° |
| H15 | N3 | H14 | 119.9° | 120.0° |
| H16 | C14 | H17 | 109.5° | 110.4° |
| H13 | C11 | H12 | 109.5° | 110.2° |
| H3 | C | H2 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C3 | 175.2° | 179.9° |
| C | N | C1 | C2 | 174.2° | 180.0° |
| C | N | C3 | N1 | 173.5° | 180.0° |
| C | N | C3 | C4 | 5.9° | 0.1° |
| C | N | C1 | H5 | 5.8° | 0.1° |
| N | C | H3 | H2 | 120.0° | 119.9° |
| N | C | H3 | H4 | 120.0° | 120.0° |
| N | C | H2 | H4 | 120.0° | 120.0° |
| N | C1 | C2 | H5 | 180.0° | 179.9° |
| N | C1 | C2 | N1 | 0.1° | 0.0° |
| C1 | N | C3 | N1 | 1.6° | 0.0° |
| C1 | N | C3 | C4 | 179.0° | 180.0° |
| N | C1 | C2 | H6 | 179.8° | 180.0° |
| C1 | N | C | H3 | 180.0° | 90.0° |
| C1 | N | C | H2 | 60.0° | 150.1° |
| C1 | N | C | H4 | 60.0° | 30.1° |
| C1 | C2 | N1 | H6 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 0.8° | 0.0° |
| C2 | C1 | N | C3 | 1.0° | 0.0° |
| C2 | N1 | C3 | N | 1.5° | 0.0° |
| C2 | N1 | C3 | C4 | 179.1° | 180.0° |
| N1 | C2 | C1 | H5 | 179.9° | 180.0° |
| N1 | C3 | N | C4 | 179.4° | 180.0° |
| N1 | C3 | C4 | C5 | 18.4° | 75.1° |
| N1 | C3 | C4 | N2 | 106.1° | 45.0° |
| N1 | C3 | C4 | H | 136.4° | 165.0° |
| C3 | N1 | C2 | H6 | 179.2° | 180.0° |
| N | C3 | C4 | C5 | 162.3° | 105.0° |
| N | C3 | C4 | N2 | 73.2° | 135.0° |
| N | C3 | C4 | H | 44.3° | 15.0° |
| C3 | N | C1 | H5 | 179.0° | 180.0° |
| C3 | N | C | H3 | 5.8° | 90.0° |
| C3 | N | C | H2 | 114.2° | 30.0° |
| C3 | N | C | H4 | 125.8° | 150.0° |
| C3 | C4 | C5 | N2 | 121.5° | 120.0° |
| C3 | C4 | C5 | H | 118.1° | 120.0° |
| C3 | C4 | C5 | C6 | 109.8° | 159.7° |
| C3 | C4 | C5 | C10 | 66.1° | 20.6° |
| C3 | C4 | N2 | H | 117.1° | 120.0° |
| C3 | C4 | N2 | C11 | 35.3° | 114.4° |
| C3 | C4 | N2 | C15 | 137.6° | 66.1° |
| C4 | C5 | C6 | C10 | 175.9° | 179.8° |
| C4 | C5 | C6 | C7 | 173.3° | 180.0° |
| C4 | C5 | C10 | C9 | 173.8° | 179.8° |
| C5 | C4 | N2 | H | 120.0° | 120.0° |
| C5 | C4 | N2 | C11 | 87.6° | 125.6° |
| C5 | C4 | N2 | C15 | 99.5° | 53.9° |
| C4 | C5 | C6 | H7 | 6.7° | 0.1° |
| C4 | C5 | C10 | H11 | 6.2° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.5° | 0.1° |
| C6 | C5 | C10 | C9 | 2.1° | 0.5° |
| C6 | C5 | C4 | N2 | 11.7° | 39.6° |
| C6 | C5 | C4 | H | 132.2° | 80.4° |
| C5 | C6 | C7 | H8 | 178.4° | 180.0° |
| C6 | C5 | C10 | H11 | 177.9° | 179.8° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | C10 | 2.6° | 0.2° |
| C6 | C7 | C8 | H9 | 179.9° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.2° |
| C8 | C7 | C6 | H7 | 178.5° | 179.9° |
| C7 | C8 | C9 | H10 | 179.5° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 0.6° | 0.5° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | H11 | 179.4° | 179.8° |
| C9 | C10 | C5 | H11 | 180.0° | 179.8° |
| C10 | C9 | C8 | H9 | 179.5° | 179.8° |
| C10 | C5 | C4 | N2 | 172.5° | 140.6° |
| C10 | C5 | C4 | H | 52.0° | 99.4° |
| C10 | C5 | C6 | H7 | 177.4° | 179.7° |
| C5 | C10 | C9 | H10 | 179.4° | 179.7° |
| C4 | N2 | C11 | C15 | 173.6° | 179.6° |
| C4 | N2 | C11 | C12 | 167.0° | 163.0° |
| C4 | N2 | C15 | C14 | 175.0° | 179.6° |
| C4 | N2 | C15 | O1 | 2.4° | 0.7° |
| C4 | N2 | C11 | H13 | 48.1° | 43.9° |
| C4 | N2 | C11 | H12 | 74.1° | 78.0° |
| N2 | C11 | C12 | H13 | 118.9° | 119.2° |
| N2 | C11 | C12 | H12 | 118.9° | 118.9° |
| N2 | C11 | C12 | C13 | 149.1° | 92.9° |
| N2 | C11 | C12 | C14 | 28.2° | 25.2° |
| C11 | N2 | C15 | C14 | 1.5° | 0.0° |
| C11 | N2 | C15 | O1 | 175.9° | 179.7° |
| C11 | N2 | C4 | H | 152.4° | 5.6° |
| N2 | C11 | C12 | H1 | 89.1° | 143.3° |
| N2 | C11 | H13 | H12 | 123.2° | 121.9° |
| C11 | C12 | C13 | C14 | 115.2° | 112.4° |
| C11 | C12 | C13 | H1 | 121.8° | 123.8° |
| C11 | C12 | C13 | N3 | 98.7° | 173.8° |
| C11 | C12 | C13 | O | 75.6° | 6.2° |
| C11 | C12 | C14 | H1 | 117.5° | 118.1° |
| C11 | C12 | C14 | C15 | 27.8° | 24.8° |
| C12 | C11 | N2 | C15 | 19.4° | 16.6° |
| C11 | C12 | C14 | H16 | 147.0° | 143.5° |
| C11 | C12 | C14 | H17 | 91.2° | 94.0° |
| C12 | C11 | H13 | H12 | 123.2° | 121.9° |
| C12 | C13 | N3 | O | 174.2° | 180.0° |
| C13 | C12 | C14 | H1 | 123.1° | 123.8° |
| C13 | C12 | C14 | C15 | 147.3° | 93.3° |
| C12 | C13 | N3 | H15 | 174.2° | 0.0° |
| C12 | C13 | N3 | H14 | 5.8° | 180.0° |
| C13 | C12 | C14 | H16 | 93.6° | 25.4° |
| C13 | C12 | C14 | H17 | 28.2° | 147.9° |
| C13 | C12 | C11 | H13 | 92.0° | 26.3° |
| C13 | C12 | C11 | H12 | 30.2° | 148.2° |
| N3 | C13 | C12 | C14 | 146.0° | 61.5° |
| C13 | N3 | H15 | H14 | 180.0° | 179.9° |
| N3 | C13 | C12 | H1 | 23.1° | 62.3° |
| O | C13 | C12 | C14 | 39.6° | 118.5° |
| O | C13 | N3 | H15 | 0.0° | 180.0° |
| O | C13 | N3 | H14 | 180.0° | 0.0° |
| O | C13 | C12 | H1 | 162.6° | 117.7° |
| C12 | C14 | C15 | H16 | 119.1° | 118.7° |
| C12 | C14 | C15 | H17 | 119.1° | 118.8° |
| C12 | C14 | C15 | N2 | 17.0° | 16.5° |
| C12 | C14 | C15 | O1 | 165.7° | 163.8° |
| C12 | C14 | H16 | H17 | 122.6° | 122.7° |
| C14 | C12 | C11 | H13 | 147.1° | 144.4° |
| C14 | C12 | C11 | H12 | 90.7° | 93.7° |
| C14 | C15 | N2 | O1 | 177.4° | 179.7° |
| C15 | C14 | H16 | H17 | 122.6° | 122.6° |
| C15 | C14 | C12 | H1 | 89.6° | 143.0° |
| C15 | N2 | C4 | H | 20.5° | 173.9° |
| N2 | C15 | C14 | H16 | 136.1° | 135.2° |
| N2 | C15 | C14 | H17 | 102.1° | 102.3° |
| C15 | N2 | C11 | H13 | 138.3° | 135.7° |
| C15 | N2 | C11 | H12 | 99.5° | 102.4° |
| O1 | C15 | C14 | H16 | 46.6° | 45.1° |
| O1 | C15 | C14 | H17 | 75.2° | 77.4° |
| H7 | C6 | C7 | H8 | 1.6° | 0.2° |
| H8 | C7 | C8 | H9 | 0.0° | 0.0° |
| H9 | C8 | C9 | H10 | 0.5° | 0.0° |
| H11 | C10 | C9 | H10 | 0.6° | 0.1° |
| H16 | C14 | C12 | H1 | 29.5° | 98.4° |
| H17 | C14 | C12 | H1 | 151.3° | 24.2° |
| H1 | C12 | C11 | H13 | 29.8° | 97.5° |
| H1 | C12 | C11 | H12 | 152.0° | 24.4° |
| H6 | C2 | C1 | H5 | 0.1° | 0.0° |
| H3 | C | H2 | H4 | 120.0° | 120.1° |
