E3X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C6 | sing | 1.47Å | 1.48Å | |
| N3 | C9 | sing | 1.47Å | 1.48Å | |
| C6 | C2 | sing | 1.50Å | 1.39Å | |
| C9 | C5 | sing | 1.53Å | 1.56Å | |
| C2 | C1 | doub | 1.32Å | 1.39Å | |
| C5 | C1 | sing | 1.50Å | 1.38Å | |
| C1 | C4 | sing | 1.48Å | 1.40Å | |
| C4 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O14 | sing | 1.36Å | 1.36Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| O14 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N3 | C6 | 111.1° | 111.0° |
| C15 | N3 | C9 | 108.2° | 111.0° |
| N3 | C15 | H12 | 109.5° | 109.5° |
| N3 | C15 | H13 | 109.4° | 109.4° |
| N3 | C15 | H14 | 109.5° | 109.5° |
| C6 | N3 | C9 | 99.9° | 110.3° |
| N3 | C6 | C2 | 123.8° | 110.2° |
| N3 | C6 | H3 | 105.8° | 109.3° |
| N3 | C6 | H4 | 105.8° | 109.2° |
| N3 | C9 | C5 | 103.6° | 108.5° |
| N3 | C9 | H8 | 110.9° | 109.6° |
| N3 | C9 | H9 | 110.9° | 109.8° |
| C6 | C2 | C1 | 116.1° | 123.0° |
| C2 | C6 | H3 | 105.8° | 109.4° |
| C2 | C6 | H4 | 105.8° | 109.3° |
| C6 | C2 | H15 | 122.0° | 118.5° |
| C9 | C5 | C1 | 118.7° | 109.7° |
| C9 | C5 | H1 | 107.1° | 109.4° |
| C9 | C5 | H2 | 107.1° | 109.4° |
| C5 | C9 | H8 | 110.9° | 109.6° |
| C5 | C9 | H9 | 110.9° | 109.6° |
| C2 | C1 | C5 | 116.3° | 122.7° |
| C2 | C1 | C4 | 122.3° | 118.7° |
| C1 | C2 | H15 | 121.9° | 118.5° |
| C5 | C1 | C4 | 120.6° | 118.7° |
| C1 | C5 | H1 | 107.1° | 109.5° |
| C1 | C5 | H2 | 107.1° | 109.4° |
| C1 | C4 | C7 | 119.2° | 120.1° |
| C1 | C4 | C8 | 122.0° | 120.1° |
| C7 | C4 | C8 | 118.5° | 119.9° |
| C4 | C7 | C12 | 120.7° | 119.9° |
| C4 | C7 | H6 | 119.6° | 120.1° |
| C4 | C8 | C11 | 120.8° | 119.9° |
| C4 | C8 | H7 | 119.6° | 120.1° |
| C7 | C12 | C10 | 120.3° | 120.1° |
| C12 | C7 | H6 | 119.6° | 120.0° |
| C7 | C12 | H10 | 119.8° | 120.0° |
| C8 | C11 | C10 | 119.9° | 120.1° |
| C8 | C11 | H5 | 120.1° | 120.0° |
| C11 | C8 | H7 | 119.6° | 120.0° |
| C12 | C10 | C11 | 119.5° | 120.2° |
| C12 | C10 | O14 | 120.0° | 119.9° |
| C10 | C12 | H10 | 119.8° | 120.0° |
| C11 | C10 | O14 | 120.5° | 119.9° |
| C10 | C11 | H5 | 120.1° | 120.0° |
| C10 | O14 | H16 | 109.5° | 114.0° |
| H1 | C5 | H2 | 109.4° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.3° |
| H8 | C9 | H9 | 109.5° | 109.7° |
| H12 | C15 | H13 | 109.4° | 109.4° |
| H12 | C15 | H14 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N3 | C6 | C9 | 114.0° | 123.4° |
| C15 | N3 | C6 | C2 | 171.8° | 174.6° |
| C15 | N3 | C9 | C5 | 180.0° | 167.3° |
| C15 | N3 | C6 | H3 | 49.8° | 54.4° |
| C15 | N3 | C6 | H4 | 66.3° | 65.2° |
| C15 | N3 | C9 | H8 | 60.9° | 73.0° |
| C15 | N3 | C9 | H9 | 60.9° | 47.5° |
| N3 | C15 | H12 | H13 | 120.0° | 119.9° |
| N3 | C15 | H12 | H14 | 120.0° | 120.1° |
| N3 | C15 | H13 | H14 | 120.0° | 120.0° |
| N3 | C6 | C2 | H3 | 122.0° | 120.2° |
| N3 | C6 | C2 | H4 | 121.9° | 120.1° |
| C6 | N3 | C9 | C5 | 63.8° | 69.3° |
| N3 | C6 | C2 | C1 | 28.3° | 17.1° |
| N3 | C6 | H3 | H4 | 113.6° | 119.5° |
| C6 | N3 | C9 | H8 | 177.1° | 50.4° |
| C6 | N3 | C9 | H9 | 55.3° | 170.9° |
| C6 | N3 | C15 | H12 | 180.0° | 64.0° |
| C6 | N3 | C15 | H13 | 60.0° | 176.1° |
| C6 | N3 | C15 | H14 | 60.0° | 56.1° |
| N3 | C6 | C2 | H15 | 151.7° | 162.9° |
| C9 | N3 | C6 | C2 | 57.8° | 51.2° |
| N3 | C9 | C5 | H8 | 119.0° | 119.7° |
| N3 | C9 | C5 | H9 | 119.1° | 119.9° |
| N3 | C9 | C5 | C1 | 59.3° | 49.2° |
| N3 | C9 | C5 | H1 | 62.0° | 70.9° |
| N3 | C9 | C5 | H2 | 179.4° | 169.3° |
| C9 | N3 | C6 | H3 | 64.2° | 69.0° |
| C9 | N3 | C6 | H4 | 179.7° | 171.4° |
| N3 | C9 | H8 | H9 | 122.7° | 120.6° |
| C9 | N3 | C15 | H12 | 71.3° | 59.0° |
| C9 | N3 | C15 | H13 | 168.7° | 61.0° |
| C9 | N3 | C15 | H14 | 48.7° | 179.1° |
| C6 | C2 | C1 | H15 | 180.0° | 179.9° |
| C6 | C2 | C1 | C5 | 10.4° | 0.4° |
| C6 | C2 | C1 | C4 | 180.0° | 179.7° |
| C2 | C6 | H3 | H4 | 113.6° | 119.7° |
| C9 | C5 | C1 | C2 | 28.3° | 16.5° |
| C9 | C5 | C1 | H1 | 121.3° | 120.0° |
| C9 | C5 | C1 | H2 | 121.3° | 120.0° |
| C9 | C5 | C1 | C4 | 161.9° | 163.5° |
| C9 | C5 | H1 | H2 | 115.8° | 119.8° |
| C5 | C9 | H8 | H9 | 122.7° | 120.4° |
| C2 | C1 | C5 | C4 | 169.8° | 180.0° |
| C2 | C1 | C4 | C7 | 5.5° | 64.9° |
| C2 | C1 | C4 | C8 | 179.4° | 115.3° |
| C2 | C1 | C5 | H1 | 93.1° | 103.5° |
| C2 | C1 | C5 | H2 | 149.6° | 136.6° |
| C1 | C2 | C6 | H3 | 93.7° | 103.1° |
| C1 | C2 | C6 | H4 | 150.2° | 137.2° |
| C5 | C1 | C4 | C7 | 163.6° | 115.0° |
| C5 | C1 | C4 | C8 | 10.3° | 64.7° |
| C1 | C5 | H1 | H2 | 115.8° | 119.9° |
| C1 | C5 | C9 | H8 | 178.4° | 70.5° |
| C1 | C5 | C9 | H9 | 59.7° | 169.1° |
| C5 | C1 | C2 | H15 | 169.6° | 179.7° |
| C1 | C4 | C7 | C8 | 174.1° | 179.8° |
| C1 | C4 | C7 | C12 | 178.8° | 179.7° |
| C1 | C4 | C8 | C11 | 179.9° | 179.7° |
| C4 | C1 | C5 | H1 | 76.7° | 76.5° |
| C4 | C1 | C5 | H2 | 40.6° | 43.5° |
| C1 | C4 | C7 | H6 | 1.2° | 0.2° |
| C1 | C4 | C8 | H7 | 0.1° | 0.2° |
| C4 | C1 | C2 | H15 | 0.0° | 0.3° |
| C4 | C7 | C12 | H6 | 180.0° | 180.0° |
| C7 | C4 | C8 | C11 | 6.0° | 0.1° |
| C4 | C7 | C12 | C10 | 2.0° | 0.0° |
| C7 | C4 | C8 | H7 | 174.0° | 180.0° |
| C4 | C7 | C12 | H10 | 178.0° | 179.9° |
| C8 | C4 | C7 | C12 | 4.7° | 0.1° |
| C4 | C8 | C11 | H7 | 180.0° | 180.0° |
| C4 | C8 | C11 | C10 | 4.5° | 0.0° |
| C4 | C8 | C11 | H5 | 175.5° | 180.0° |
| C8 | C4 | C7 | H6 | 175.3° | 180.0° |
| C7 | C12 | C10 | H10 | 180.0° | 180.0° |
| C7 | C12 | C10 | C11 | 0.4° | 0.0° |
| C7 | C12 | C10 | O14 | 180.0° | 180.0° |
| C8 | C11 | C10 | C12 | 1.7° | 0.0° |
| C8 | C11 | C10 | H5 | 180.0° | 180.0° |
| C8 | C11 | C10 | O14 | 178.7° | 180.0° |
| C12 | C10 | C11 | O14 | 179.6° | 180.0° |
| C12 | C10 | C11 | H5 | 178.3° | 180.0° |
| C10 | C12 | C7 | H6 | 178.0° | 180.0° |
| C12 | C10 | O14 | H16 | 180.0° | 90.0° |
| C10 | C11 | C8 | H7 | 175.4° | 180.0° |
| C11 | C10 | C12 | H10 | 179.6° | 179.9° |
| C11 | C10 | O14 | H16 | 0.4° | 90.1° |
| O14 | C10 | C11 | H5 | 1.3° | 0.0° |
| O14 | C10 | C12 | H10 | 0.0° | 0.0° |
| H1 | C5 | C9 | H8 | 57.0° | 169.4° |
| H1 | C5 | C9 | H9 | 178.9° | 49.0° |
| H2 | C5 | C9 | H8 | 60.3° | 49.6° |
| H2 | C5 | C9 | H9 | 61.6° | 70.8° |
| H3 | C6 | C2 | H15 | 86.3° | 76.8° |
| H4 | C6 | C2 | H15 | 29.8° | 42.9° |
| H5 | C11 | C8 | H7 | 4.6° | 0.0° |
| H6 | C7 | C12 | H10 | 1.9° | 0.0° |
| H12 | C15 | H13 | H14 | 120.0° | 120.0° |
