A1EUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C4 | sing | 1.53Å | 1.55Å | |
| C6 | C15 | sing | 1.51Å | 1.51Å | |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C4 | N3 | sing | 1.48Å | 1.51Å | |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C1 | sing | 1.55Å | 1.53Å | |
| N3 | C2 | sing | 1.47Å | 1.49Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.54Å | 1.49Å | |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 112.7° | 108.4° |
| C8 | C9 | C10 | 115.5° | 110.6° |
| C9 | C8 | H9 | 108.6° | 109.7° |
| C9 | C8 | H10 | 108.6° | 109.7° |
| C8 | C9 | H19 | 107.9° | 109.3° |
| C8 | C9 | H20 | 108.0° | 109.3° |
| C8 | C7 | C6 | 112.6° | 108.4° |
| C8 | C7 | H7 | 108.7° | 109.7° |
| C8 | C7 | H8 | 108.7° | 109.7° |
| C7 | C8 | H9 | 108.7° | 109.7° |
| C7 | C8 | H10 | 108.7° | 109.7° |
| C9 | C10 | C15 | 119.7° | 122.5° |
| C9 | C10 | C11 | 120.9° | 117.7° |
| C10 | C9 | H19 | 108.0° | 109.2° |
| C10 | C9 | H20 | 107.9° | 109.2° |
| C7 | C6 | C4 | 114.2° | 109.2° |
| C7 | C6 | C15 | 104.9° | 110.6° |
| C7 | C6 | H6 | 106.7° | 109.2° |
| C6 | C7 | H7 | 108.7° | 109.7° |
| C6 | C7 | H8 | 108.7° | 109.7° |
| C4 | C6 | C15 | 117.2° | 109.3° |
| C6 | C4 | C5 | 115.7° | 110.3° |
| C6 | C4 | N3 | 112.0° | 110.4° |
| C6 | C4 | H3 | 108.1° | 110.4° |
| C4 | C6 | H6 | 106.5° | 109.3° |
| C6 | C15 | C10 | 118.9° | 122.6° |
| C6 | C15 | C14 | 122.1° | 117.8° |
| C15 | C6 | H6 | 106.9° | 109.2° |
| C15 | C10 | C11 | 119.4° | 119.7° |
| C10 | C15 | C14 | 118.9° | 119.7° |
| C10 | C11 | C12 | 120.8° | 120.5° |
| C10 | C11 | H14 | 119.6° | 119.8° |
| C5 | C4 | N3 | 103.8° | 104.8° |
| C4 | C5 | C1 | 106.6° | 101.6° |
| C5 | C4 | H3 | 108.3° | 110.4° |
| C4 | C5 | H4 | 110.2° | 111.0° |
| C4 | C5 | H5 | 110.2° | 111.0° |
| C4 | N3 | C2 | 107.4° | 108.6° |
| C4 | N3 | H1 | 110.0° | 111.0° |
| N3 | C4 | H3 | 108.6° | 110.4° |
| C15 | C14 | C13 | 120.9° | 120.5° |
| C15 | C14 | H16 | 119.6° | 119.7° |
| C11 | C12 | C13 | 119.9° | 119.8° |
| C12 | C11 | H14 | 119.6° | 119.7° |
| C11 | C12 | H15 | 120.1° | 120.1° |
| C5 | C1 | C2 | 106.1° | 103.0° |
| C1 | C5 | H4 | 110.2° | 111.0° |
| C1 | C5 | H5 | 110.2° | 111.0° |
| C5 | C1 | H12 | 110.3° | 110.8° |
| C5 | C1 | H13 | 110.3° | 110.7° |
| N3 | C2 | C1 | 103.3° | 107.2° |
| C2 | N3 | H1 | 110.0° | 111.0° |
| N3 | C2 | H17 | 111.0° | 109.9° |
| N3 | C2 | H18 | 111.0° | 109.9° |
| C14 | C13 | C12 | 120.0° | 119.8° |
| C14 | C13 | H11 | 120.0° | 120.1° |
| C13 | C14 | H16 | 119.5° | 119.7° |
| C12 | C13 | H11 | 120.0° | 120.1° |
| C13 | C12 | H15 | 120.0° | 120.1° |
| C2 | C1 | H12 | 110.3° | 110.7° |
| C2 | C1 | H13 | 110.3° | 110.7° |
| C1 | C2 | H17 | 111.0° | 109.9° |
| C1 | C2 | H18 | 111.0° | 109.9° |
| H4 | C5 | H5 | 109.5° | 110.9° |
| H7 | C7 | H8 | 109.5° | 109.6° |
| H9 | C8 | H10 | 109.5° | 109.7° |
| H12 | C1 | H13 | 109.5° | 110.8° |
| H17 | C2 | H18 | 109.5° | 110.0° |
| H19 | C9 | H20 | 109.4° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H9 | 120.5° | 119.7° |
| C9 | C8 | C7 | H10 | 120.5° | 119.7° |
| C8 | C9 | C10 | H19 | 120.9° | 120.3° |
| C8 | C9 | C10 | H20 | 120.9° | 120.3° |
| C9 | C8 | C7 | C6 | 38.6° | 69.8° |
| C8 | C9 | C10 | C15 | 31.7° | 17.8° |
| C8 | C9 | C10 | C11 | 148.8° | 162.5° |
| C9 | C8 | C7 | H7 | 81.8° | 170.4° |
| C9 | C8 | C7 | H8 | 159.1° | 49.9° |
| C9 | C8 | H9 | H10 | 118.5° | 120.5° |
| C8 | C9 | H19 | H20 | 117.3° | 119.5° |
| C7 | C8 | C9 | C10 | 9.8° | 51.1° |
| C8 | C7 | C6 | H7 | 120.4° | 119.8° |
| C8 | C7 | C6 | H8 | 120.5° | 119.7° |
| C8 | C7 | C6 | C4 | 165.2° | 171.4° |
| C8 | C7 | C6 | C15 | 65.3° | 51.0° |
| C8 | C7 | C6 | H6 | 47.8° | 69.2° |
| C8 | C7 | H7 | H8 | 118.6° | 120.5° |
| C7 | C8 | H9 | H10 | 118.5° | 120.6° |
| C7 | C8 | C9 | H19 | 111.1° | 171.4° |
| C7 | C8 | C9 | H20 | 130.7° | 69.2° |
| C9 | C10 | C15 | C6 | 2.1° | 0.7° |
| C9 | C10 | C15 | C11 | 179.4° | 179.7° |
| C9 | C10 | C15 | C14 | 179.4° | 179.3° |
| C9 | C10 | C11 | C12 | 179.5° | 179.4° |
| C10 | C9 | C8 | H9 | 110.7° | 68.6° |
| C10 | C9 | C8 | H10 | 130.3° | 170.9° |
| C9 | C10 | C11 | H14 | 0.5° | 0.5° |
| C10 | C9 | H19 | H20 | 117.3° | 119.4° |
| C7 | C6 | C4 | C15 | 123.1° | 121.1° |
| C7 | C6 | C4 | H6 | 117.4° | 119.4° |
| C7 | C6 | C15 | H6 | 113.0° | 120.2° |
| C7 | C6 | C15 | C10 | 44.8° | 17.7° |
| C7 | C6 | C4 | C5 | 174.2° | 61.1° |
| C7 | C6 | C4 | N3 | 67.1° | 54.3° |
| C7 | C6 | C15 | C14 | 133.6° | 162.3° |
| C7 | C6 | C4 | H3 | 52.6° | 176.6° |
| C6 | C7 | H7 | H8 | 118.6° | 120.5° |
| C6 | C7 | C8 | H9 | 159.1° | 49.9° |
| C6 | C7 | C8 | H10 | 81.9° | 170.4° |
| C4 | C6 | C15 | H6 | 119.3° | 119.5° |
| C4 | C6 | C15 | C10 | 172.5° | 138.0° |
| C6 | C4 | C5 | N3 | 123.2° | 118.9° |
| C6 | C4 | C5 | H3 | 121.5° | 122.2° |
| C6 | C4 | N3 | H3 | 119.3° | 122.3° |
| C4 | C6 | C15 | C14 | 5.9° | 42.0° |
| C6 | C4 | C5 | C1 | 130.3° | 156.0° |
| C6 | C4 | N3 | C2 | 152.7° | 142.9° |
| C6 | C4 | N3 | H1 | 33.0° | 20.6° |
| C6 | C4 | C5 | H4 | 110.1° | 86.0° |
| C6 | C4 | C5 | H5 | 10.8° | 37.9° |
| C4 | C6 | C7 | H7 | 74.4° | 68.9° |
| C4 | C6 | C7 | H8 | 44.7° | 51.6° |
| C6 | C15 | C10 | C14 | 178.5° | 180.0° |
| C6 | C15 | C10 | C11 | 178.5° | 179.6° |
| C15 | C6 | C4 | C5 | 62.7° | 60.0° |
| C15 | C6 | C4 | N3 | 56.0° | 175.4° |
| C6 | C15 | C14 | C13 | 178.4° | 179.8° |
| C15 | C6 | C4 | H3 | 175.7° | 62.2° |
| C15 | C6 | C7 | H7 | 55.1° | 170.8° |
| C15 | C6 | C7 | H8 | 174.2° | 68.7° |
| C6 | C15 | C14 | H16 | 1.6° | 0.2° |
| C15 | C10 | C11 | C12 | 0.1° | 0.4° |
| C10 | C15 | C14 | C13 | 0.1° | 0.2° |
| C10 | C15 | C6 | H6 | 68.2° | 102.5° |
| C15 | C10 | C11 | H14 | 179.9° | 179.7° |
| C10 | C15 | C14 | H16 | 179.9° | 179.8° |
| C15 | C10 | C9 | H19 | 89.1° | 138.1° |
| C15 | C10 | C9 | H20 | 152.7° | 102.5° |
| C11 | C10 | C15 | C14 | 0.0° | 0.4° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H15 | 179.9° | 180.0° |
| C11 | C10 | C9 | H19 | 90.3° | 42.2° |
| C11 | C10 | C9 | H20 | 27.9° | 77.2° |
| C5 | C4 | N3 | H3 | 115.1° | 118.9° |
| C4 | C5 | C1 | H4 | 119.5° | 118.1° |
| C4 | C5 | C1 | H5 | 119.6° | 118.1° |
| C5 | C4 | N3 | C2 | 27.2° | 24.1° |
| C4 | C5 | C1 | C2 | 14.9° | 35.6° |
| C5 | C4 | N3 | H1 | 92.5° | 98.2° |
| C4 | C5 | H4 | H5 | 121.3° | 123.9° |
| C5 | C4 | C6 | H6 | 56.8° | 179.5° |
| C4 | C5 | C1 | H12 | 134.4° | 82.7° |
| C4 | C5 | C1 | H13 | 104.5° | 154.0° |
| N3 | C4 | C5 | C1 | 7.2° | 37.1° |
| C4 | N3 | C2 | H1 | 119.7° | 122.3° |
| C4 | N3 | C2 | C1 | 36.8° | 1.0° |
| N3 | C4 | C5 | H4 | 126.7° | 155.1° |
| N3 | C4 | C5 | H5 | 112.4° | 81.0° |
| N3 | C4 | C6 | H6 | 175.5° | 65.1° |
| C4 | N3 | C2 | H17 | 155.8° | 120.4° |
| C4 | N3 | C2 | H18 | 82.2° | 118.4° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | C6 | H6 | 113.4° | 77.5° |
| C15 | C14 | C13 | H11 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C5 | C1 | C2 | N3 | 31.2° | 22.3° |
| C5 | C1 | C2 | H12 | 119.5° | 118.4° |
| C5 | C1 | C2 | H13 | 119.5° | 118.3° |
| C1 | C5 | C4 | H3 | 108.2° | 81.8° |
| C1 | C5 | H4 | H5 | 121.3° | 123.8° |
| C5 | C1 | H12 | H13 | 121.6° | 123.2° |
| C5 | C1 | C2 | H17 | 150.2° | 97.1° |
| C5 | C1 | C2 | H18 | 87.8° | 141.7° |
| N3 | C2 | C1 | H17 | 119.0° | 119.4° |
| N3 | C2 | C1 | H18 | 119.0° | 119.4° |
| C2 | N3 | C4 | H3 | 87.9° | 94.7° |
| N3 | C2 | C1 | H12 | 150.7° | 96.1° |
| N3 | C2 | C1 | H13 | 88.3° | 140.6° |
| N3 | C2 | H17 | H18 | 122.9° | 121.1° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | H15 | 180.0° | 179.9° |
| C13 | C12 | C11 | H14 | 179.9° | 179.9° |
| C12 | C13 | C14 | H16 | 179.9° | 180.0° |
| C1 | C2 | N3 | H1 | 82.9° | 121.3° |
| C2 | C1 | C5 | H4 | 104.6° | 153.8° |
| C2 | C1 | C5 | H5 | 134.5° | 82.5° |
| C2 | C1 | H12 | H13 | 121.5° | 123.2° |
| C1 | C2 | H17 | H18 | 122.8° | 121.1° |
| H1 | N3 | C4 | H3 | 152.4° | 142.9° |
| H1 | N3 | C2 | H17 | 36.1° | 1.9° |
| H1 | N3 | C2 | H18 | 158.1° | 119.3° |
| H3 | C4 | C5 | H4 | 11.4° | 36.3° |
| H3 | C4 | C5 | H5 | 132.3° | 160.1° |
| H3 | C4 | C6 | H6 | 64.8° | 57.2° |
| H4 | C5 | C1 | H12 | 14.9° | 35.4° |
| H4 | C5 | C1 | H13 | 135.9° | 87.9° |
| H5 | C5 | C1 | H12 | 106.0° | 159.2° |
| H5 | C5 | C1 | H13 | 15.0° | 35.9° |
| H6 | C6 | C7 | H7 | 168.3° | 50.6° |
| H6 | C6 | C7 | H8 | 72.6° | 171.1° |
| H7 | C7 | C8 | H9 | 38.7° | 69.9° |
| H7 | C7 | C8 | H10 | 157.7° | 50.6° |
| H8 | C7 | C8 | H9 | 80.4° | 169.6° |
| H8 | C7 | C8 | H10 | 38.6° | 69.8° |
| H9 | C8 | C9 | H19 | 128.4° | 51.7° |
| H9 | C8 | C9 | H20 | 10.2° | 171.1° |
| H10 | C8 | C9 | H19 | 9.4° | 68.8° |
| H10 | C8 | C9 | H20 | 108.8° | 50.6° |
| H11 | C13 | C12 | H15 | 0.0° | 0.1° |
| H11 | C13 | C14 | H16 | 0.1° | 0.0° |
| H12 | C1 | C2 | H17 | 90.3° | 144.5° |
| H12 | C1 | C2 | H18 | 31.7° | 23.3° |
| H13 | C1 | C2 | H17 | 30.8° | 21.2° |
| H13 | C1 | C2 | H18 | 152.7° | 100.0° |
| H14 | C11 | C12 | H15 | 0.1° | 0.0° |
