A1EYD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | N3 | sing | 1.47Å | 1.48Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.52Å | 1.54Å | |
| C6 | C1 | sing | 1.50Å | 1.52Å | |
| N3 | C12 | sing | 1.47Å | 1.48Å | |
| C5 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| N2 | C4 | sing | 1.39Å | 1.41Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | C9 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| N1 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | N3 | 109.7° | 109.3° |
| C11 | C10 | N2 | 110.9° | 109.4° |
| C11 | C10 | H5 | 109.1° | 109.5° |
| C11 | C10 | H6 | 109.1° | 109.5° |
| C10 | C11 | H7 | 109.4° | 109.5° |
| C10 | C11 | H8 | 109.4° | 109.5° |
| C11 | N3 | C12 | 112.5° | 110.9° |
| C11 | N3 | H1 | 108.7° | 111.0° |
| N3 | C11 | H7 | 109.4° | 109.5° |
| N3 | C11 | H8 | 109.4° | 109.5° |
| C10 | N2 | C4 | 116.0° | 111.0° |
| C10 | N2 | C13 | 115.1° | 110.9° |
| N2 | C10 | H5 | 109.1° | 109.5° |
| N2 | C10 | H6 | 109.1° | 109.5° |
| C7 | C6 | C1 | 115.1° | 110.4° |
| C6 | C7 | C8 | 112.8° | 108.5° |
| C7 | C6 | H15 | 108.0° | 109.3° |
| C7 | C6 | H16 | 108.1° | 109.4° |
| C6 | C7 | H17 | 108.6° | 109.6° |
| C6 | C7 | H18 | 108.6° | 109.6° |
| C6 | C1 | C5 | 120.0° | 118.7° |
| C6 | C1 | C2 | 121.8° | 122.8° |
| C1 | C6 | H15 | 108.0° | 109.5° |
| C1 | C6 | H16 | 108.0° | 109.1° |
| N3 | C12 | C13 | 110.4° | 109.3° |
| C12 | N3 | H1 | 108.7° | 111.0° |
| N3 | C12 | H9 | 109.2° | 109.5° |
| N3 | C12 | H10 | 109.2° | 109.5° |
| C1 | C5 | C4 | 119.6° | 119.3° |
| C5 | C1 | C2 | 118.2° | 118.6° |
| C1 | C5 | H14 | 120.2° | 120.4° |
| C5 | C4 | N2 | 119.9° | 119.8° |
| C5 | C4 | N1 | 121.7° | 120.4° |
| C4 | C5 | H14 | 120.2° | 120.3° |
| C7 | C8 | C9 | 109.5° | 108.6° |
| C8 | C7 | H17 | 108.6° | 109.4° |
| C8 | C7 | H18 | 108.6° | 109.8° |
| C7 | C8 | H19 | 109.5° | 109.6° |
| C7 | C8 | H20 | 109.5° | 109.7° |
| C4 | N2 | C13 | 117.7° | 111.0° |
| N2 | C4 | N1 | 118.3° | 119.8° |
| N2 | C13 | C12 | 111.4° | 109.4° |
| N2 | C13 | H11 | 109.0° | 109.5° |
| N2 | C13 | H12 | 109.0° | 109.5° |
| C13 | C12 | H9 | 109.2° | 109.5° |
| C13 | C12 | H10 | 109.2° | 109.5° |
| C12 | C13 | H11 | 109.0° | 109.5° |
| C12 | C13 | H12 | 109.0° | 109.5° |
| C1 | C2 | C9 | 120.6° | 122.5° |
| C1 | C2 | C3 | 118.5° | 119.1° |
| C4 | N1 | C3 | 118.8° | 121.6° |
| C9 | C2 | C3 | 120.9° | 118.4° |
| C2 | C9 | C8 | 111.7° | 110.3° |
| C2 | C9 | H3 | 108.9° | 109.3° |
| C2 | C9 | H4 | 108.9° | 109.3° |
| C2 | C3 | N1 | 123.2° | 121.1° |
| C2 | C3 | H13 | 118.4° | 119.4° |
| C8 | C9 | H3 | 108.9° | 109.3° |
| C8 | C9 | H4 | 108.9° | 109.3° |
| C9 | C8 | H19 | 109.5° | 109.6° |
| C9 | C8 | H20 | 109.5° | 109.7° |
| N1 | C3 | H13 | 118.4° | 119.4° |
| H3 | C9 | H4 | 109.5° | 109.3° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.6° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H15 | C6 | H16 | 109.5° | 109.1° |
| H17 | C7 | H18 | 109.5° | 109.8° |
| H19 | C8 | H20 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | N3 | H7 | 120.0° | 119.9° |
| C10 | C11 | N3 | H8 | 120.0° | 120.0° |
| C11 | C10 | N2 | H5 | 120.2° | 120.0° |
| C11 | C10 | N2 | H6 | 120.3° | 120.0° |
| C10 | C11 | N3 | C12 | 58.0° | 59.3° |
| C11 | C10 | N2 | C4 | 164.6° | 176.8° |
| C11 | C10 | N2 | C13 | 52.4° | 59.3° |
| C10 | C11 | N3 | H1 | 62.4° | 64.6° |
| C11 | C10 | H5 | H6 | 119.4° | 120.1° |
| C10 | C11 | H7 | H8 | 119.9° | 120.1° |
| N3 | C11 | C10 | N2 | 54.1° | 58.4° |
| C11 | N3 | C12 | H1 | 120.5° | 123.9° |
| C11 | N3 | C12 | C13 | 57.0° | 59.3° |
| N3 | C11 | C10 | H5 | 174.3° | 178.4° |
| N3 | C11 | C10 | H6 | 66.2° | 61.6° |
| N3 | C11 | H7 | H8 | 119.9° | 120.1° |
| C11 | N3 | C12 | H9 | 177.1° | 179.3° |
| C11 | N3 | C12 | H10 | 63.2° | 60.6° |
| C10 | N2 | C4 | C5 | 32.3° | 180.0° |
| C10 | N2 | C4 | C13 | 142.1° | 123.8° |
| C10 | N2 | C13 | C12 | 51.1° | 59.3° |
| C10 | N2 | C4 | N1 | 147.5° | 0.0° |
| N2 | C10 | H5 | H6 | 119.3° | 120.0° |
| N2 | C10 | C11 | H7 | 174.1° | 61.6° |
| N2 | C10 | C11 | H8 | 66.0° | 178.4° |
| C10 | N2 | C13 | H11 | 171.4° | 60.6° |
| C10 | N2 | C13 | H12 | 69.2° | 179.3° |
| C7 | C6 | C1 | H15 | 120.8° | 120.4° |
| C7 | C6 | C1 | H16 | 120.9° | 120.2° |
| C7 | C6 | C1 | C5 | 179.2° | 162.5° |
| C6 | C7 | C8 | H17 | 120.5° | 119.6° |
| C6 | C7 | C8 | H18 | 120.5° | 119.8° |
| C7 | C6 | C1 | C2 | 0.9° | 17.7° |
| C6 | C7 | C8 | C9 | 58.2° | 70.2° |
| C7 | C6 | H15 | H16 | 117.4° | 119.6° |
| C6 | C7 | H17 | H18 | 118.5° | 120.5° |
| C6 | C7 | C8 | H19 | 178.2° | 170.1° |
| C6 | C7 | C8 | H20 | 61.8° | 49.6° |
| C6 | C1 | C5 | C2 | 179.9° | 179.8° |
| C6 | C1 | C5 | C4 | 179.9° | 179.6° |
| C1 | C6 | C7 | C8 | 30.2° | 51.1° |
| C6 | C1 | C2 | C9 | 0.1° | 0.6° |
| C6 | C1 | C2 | C3 | 179.9° | 179.4° |
| C6 | C1 | C5 | H14 | 0.1° | 0.5° |
| C1 | C6 | H15 | H16 | 117.4° | 119.4° |
| C1 | C6 | C7 | H17 | 90.3° | 170.6° |
| C1 | C6 | C7 | H18 | 150.7° | 68.8° |
| N3 | C12 | C13 | N2 | 51.7° | 58.4° |
| N3 | C12 | C13 | H9 | 120.2° | 120.0° |
| N3 | C12 | C13 | H10 | 120.1° | 119.9° |
| C12 | N3 | C11 | H7 | 178.1° | 60.6° |
| C12 | N3 | C11 | H8 | 62.0° | 179.3° |
| N3 | C12 | H9 | H10 | 119.6° | 120.0° |
| N3 | C12 | C13 | H11 | 172.0° | 61.6° |
| N3 | C12 | C13 | H12 | 68.6° | 178.3° |
| C1 | C5 | C4 | H14 | 180.0° | 180.0° |
| C1 | C5 | C4 | N2 | 179.8° | 180.0° |
| C1 | C5 | C4 | N1 | 0.0° | 0.0° |
| C5 | C1 | C2 | C9 | 179.9° | 179.6° |
| C5 | C1 | C2 | C3 | 0.1° | 0.3° |
| C5 | C1 | C6 | H15 | 59.9° | 77.1° |
| C5 | C1 | C6 | H16 | 58.4° | 42.3° |
| C5 | C4 | N2 | N1 | 179.8° | 180.0° |
| C5 | C4 | N2 | C13 | 174.4° | 56.2° |
| C4 | C5 | C1 | C2 | 0.0° | 0.2° |
| C5 | C4 | N1 | C3 | 0.1° | 0.0° |
| C7 | C8 | C9 | C2 | 56.6° | 51.0° |
| C7 | C8 | C9 | H19 | 120.0° | 119.7° |
| C7 | C8 | C9 | H20 | 120.0° | 119.8° |
| C7 | C8 | C9 | H3 | 176.9° | 69.1° |
| C7 | C8 | C9 | H4 | 63.7° | 171.2° |
| C8 | C7 | C6 | H15 | 90.6° | 69.4° |
| C8 | C7 | C6 | H16 | 151.0° | 171.2° |
| C8 | C7 | H17 | H18 | 118.5° | 120.6° |
| C7 | C8 | H19 | H20 | 120.0° | 120.5° |
| C4 | N2 | C13 | C12 | 166.4° | 176.8° |
| N2 | C4 | N1 | C3 | 179.8° | 180.0° |
| C4 | N2 | C10 | H5 | 44.4° | 56.8° |
| C4 | N2 | C10 | H6 | 75.2° | 63.2° |
| C4 | N2 | C13 | H11 | 46.2° | 63.3° |
| C4 | N2 | C13 | H12 | 73.3° | 56.8° |
| N2 | C4 | C5 | H14 | 0.2° | 0.0° |
| N2 | C13 | C12 | H11 | 120.3° | 120.0° |
| N2 | C13 | C12 | H12 | 120.3° | 120.0° |
| C13 | N2 | C4 | N1 | 5.4° | 123.8° |
| C13 | N2 | C10 | H5 | 172.6° | 179.3° |
| C13 | N2 | C10 | H6 | 67.9° | 60.7° |
| N2 | C13 | C12 | H9 | 171.8° | 178.3° |
| N2 | C13 | C12 | H10 | 68.5° | 61.5° |
| N2 | C13 | H11 | H12 | 119.1° | 120.1° |
| C13 | C12 | N3 | H1 | 63.5° | 64.6° |
| C13 | C12 | H9 | H10 | 119.5° | 120.1° |
| C12 | C13 | H11 | H12 | 119.1° | 120.0° |
| C1 | C2 | C9 | C3 | 180.0° | 179.9° |
| C1 | C2 | C9 | C8 | 28.5° | 17.6° |
| C1 | C2 | C3 | N1 | 0.1° | 0.3° |
| C1 | C2 | C9 | H3 | 148.8° | 102.5° |
| C1 | C2 | C9 | H4 | 91.9° | 137.9° |
| C1 | C2 | C3 | H13 | 179.9° | 179.8° |
| C2 | C1 | C5 | H14 | 180.0° | 179.8° |
| C2 | C1 | C6 | H15 | 120.0° | 102.6° |
| C2 | C1 | C6 | H16 | 121.7° | 138.0° |
| C4 | N1 | C3 | C2 | 0.1° | 0.1° |
| C4 | N1 | C3 | H13 | 179.9° | 179.9° |
| N1 | C4 | C5 | H14 | 180.0° | 180.0° |
| C2 | C9 | C8 | H3 | 120.3° | 120.2° |
| C2 | C9 | C8 | H4 | 120.3° | 120.2° |
| C9 | C2 | C3 | N1 | 179.9° | 179.7° |
| C2 | C9 | H3 | H4 | 119.0° | 119.6° |
| C9 | C2 | C3 | H13 | 0.1° | 0.3° |
| C2 | C9 | C8 | H19 | 176.6° | 170.7° |
| C2 | C9 | C8 | H20 | 63.4° | 68.7° |
| C3 | C2 | C9 | C8 | 151.5° | 162.4° |
| C2 | C3 | N1 | H13 | 180.0° | 180.0° |
| C3 | C2 | C9 | H3 | 31.2° | 77.4° |
| C3 | C2 | C9 | H4 | 88.1° | 42.2° |
| C8 | C9 | H3 | H4 | 119.0° | 119.6° |
| C9 | C8 | C7 | H17 | 62.2° | 170.2° |
| C9 | C8 | C7 | H18 | 178.7° | 49.6° |
| C9 | C8 | H19 | H20 | 120.0° | 120.5° |
| H1 | N3 | C11 | H7 | 57.6° | 175.5° |
| H1 | N3 | C11 | H8 | 177.6° | 55.4° |
| H1 | N3 | C12 | H9 | 56.7° | 55.4° |
| H1 | N3 | C12 | H10 | 176.4° | 175.5° |
| H3 | C9 | C8 | H19 | 63.1° | 50.5° |
| H3 | C9 | C8 | H20 | 56.9° | 171.1° |
| H4 | C9 | C8 | H19 | 56.2° | 69.1° |
| H4 | C9 | C8 | H20 | 176.3° | 51.5° |
| H5 | C10 | C11 | H7 | 65.7° | 58.4° |
| H5 | C10 | C11 | H8 | 54.2° | 61.7° |
| H6 | C10 | C11 | H7 | 53.8° | 178.5° |
| H6 | C10 | C11 | H8 | 173.8° | 58.4° |
| H9 | C12 | C13 | H11 | 67.9° | 58.4° |
| H9 | C12 | C13 | H12 | 51.5° | 61.7° |
| H10 | C12 | C13 | H11 | 51.8° | 178.5° |
| H10 | C12 | C13 | H12 | 171.2° | 58.4° |
| H15 | C6 | C7 | H17 | 148.9° | 50.1° |
| H15 | C6 | C7 | H18 | 29.9° | 170.7° |
| H16 | C6 | C7 | H17 | 30.6° | 69.3° |
| H16 | C6 | C7 | H18 | 88.5° | 51.3° |
| H17 | C7 | C8 | H19 | 57.7° | 50.6° |
| H17 | C7 | C8 | H20 | 177.8° | 70.0° |
| H18 | C7 | C8 | H19 | 61.3° | 70.1° |
| H18 | C7 | C8 | H20 | 58.8° | 169.4° |
