TE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N1 | sing | 1.47Å | 1.46Å | |
| C14 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O1 | sing | 1.45Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| O1 | C7 | sing | 1.35Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.47Å | 1.51Å | |
| C7 | O2 | doub | 1.22Å | 1.22Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.39Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N1 | C14 | 119.5° | 111.0° |
| C15 | N1 | C9 | 121.1° | 111.0° |
| N1 | C15 | H9 | 109.5° | 109.5° |
| N1 | C15 | H10 | 109.5° | 109.5° |
| N1 | C15 | H11 | 109.5° | 109.5° |
| C14 | N1 | C9 | 119.5° | 110.9° |
| N1 | C14 | H6 | 109.5° | 109.4° |
| N1 | C14 | H7 | 109.5° | 109.5° |
| N1 | C14 | H8 | 109.5° | 109.5° |
| N1 | C9 | C8 | 106.8° | 109.5° |
| N1 | C9 | H3 | 110.2° | 109.5° |
| N1 | C9 | H4 | 110.1° | 109.4° |
| C9 | C8 | O1 | 110.4° | 109.5° |
| C9 | C8 | H1 | 109.2° | 109.5° |
| C9 | C8 | H2 | 109.2° | 109.5° |
| C8 | C9 | H3 | 110.1° | 109.5° |
| C8 | C9 | H4 | 110.2° | 109.4° |
| C8 | O1 | C7 | 122.8° | 117.0° |
| O1 | C8 | H1 | 109.3° | 109.5° |
| O1 | C8 | H2 | 109.3° | 109.4° |
| C13 | C12 | C11 | 110.0° | 109.5° |
| C13 | C12 | H21 | 109.3° | 109.5° |
| C13 | C12 | H22 | 109.3° | 109.5° |
| C12 | C13 | H23 | 109.5° | 109.5° |
| C12 | C13 | H24 | 109.5° | 109.4° |
| C12 | C13 | H25 | 109.5° | 109.5° |
| O1 | C7 | C4 | 121.5° | 120.0° |
| O1 | C7 | O2 | 118.0° | 120.0° |
| C12 | C11 | C10 | 112.3° | 109.5° |
| C12 | C11 | H19 | 108.8° | 109.5° |
| C12 | C11 | H20 | 108.8° | 109.5° |
| C11 | C12 | H21 | 109.3° | 109.5° |
| C11 | C12 | H22 | 109.4° | 109.5° |
| C11 | C10 | N2 | 113.2° | 109.5° |
| C11 | C10 | H17 | 108.5° | 109.5° |
| C11 | C10 | H18 | 108.5° | 109.5° |
| C10 | C11 | H19 | 108.8° | 109.5° |
| C10 | C11 | H20 | 108.8° | 109.5° |
| C6 | C5 | C4 | 121.1° | 119.9° |
| C5 | C6 | C1 | 120.1° | 120.1° |
| C6 | C5 | H12 | 119.5° | 120.0° |
| C5 | C6 | H13 | 119.9° | 120.0° |
| C5 | C4 | C7 | 119.8° | 120.0° |
| C5 | C4 | C3 | 118.8° | 119.9° |
| C4 | C5 | H12 | 119.5° | 120.1° |
| C4 | C7 | O2 | 120.6° | 120.0° |
| C7 | C4 | C3 | 121.4° | 120.1° |
| C6 | C1 | N2 | 122.3° | 120.0° |
| C6 | C1 | C2 | 119.1° | 120.1° |
| C1 | C6 | H13 | 119.9° | 119.9° |
| C4 | C3 | C2 | 120.5° | 119.9° |
| C4 | C3 | H15 | 119.7° | 120.1° |
| N2 | C1 | C2 | 118.6° | 119.9° |
| C1 | N2 | C10 | 123.4° | 120.0° |
| C1 | N2 | H16 | 105.9° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C1 | C2 | H14 | 119.9° | 119.9° |
| C10 | N2 | H16 | 105.9° | 120.0° |
| N2 | C10 | H17 | 108.5° | 109.4° |
| N2 | C10 | H18 | 108.5° | 109.5° |
| C3 | C2 | H14 | 119.8° | 120.0° |
| C2 | C3 | H15 | 119.7° | 120.0° |
| H1 | C8 | H2 | 109.4° | 109.5° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H8 | 109.4° | 109.5° |
| H7 | C14 | H8 | 109.4° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H9 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| H23 | C13 | H24 | 109.5° | 109.5° |
| H23 | C13 | H25 | 109.5° | 109.4° |
| H24 | C13 | H25 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N1 | C14 | C9 | 179.5° | 123.9° |
| C15 | N1 | C9 | C8 | 117.6° | 160.3° |
| C15 | N1 | C9 | H3 | 2.0° | 79.6° |
| C15 | N1 | C9 | H4 | 122.8° | 40.4° |
| C15 | N1 | C14 | H6 | 180.0° | 63.9° |
| C15 | N1 | C14 | H7 | 60.0° | 56.0° |
| C15 | N1 | C14 | H8 | 60.0° | 176.1° |
| N1 | C15 | H9 | H10 | 120.0° | 119.9° |
| N1 | C15 | H9 | H11 | 120.0° | 120.0° |
| N1 | C15 | H10 | H11 | 120.0° | 120.0° |
| C14 | N1 | C9 | C8 | 62.9° | 75.8° |
| C14 | N1 | C9 | H3 | 177.5° | 44.3° |
| C14 | N1 | C9 | H4 | 56.7° | 164.3° |
| N1 | C14 | H6 | H7 | 120.1° | 120.0° |
| N1 | C14 | H6 | H8 | 120.0° | 120.0° |
| N1 | C14 | H7 | H8 | 120.0° | 120.0° |
| C14 | N1 | C15 | H9 | 180.0° | 171.1° |
| C14 | N1 | C15 | H10 | 60.0° | 51.2° |
| C14 | N1 | C15 | H11 | 60.0° | 68.9° |
| N1 | C9 | C8 | H3 | 119.6° | 120.1° |
| N1 | C9 | C8 | H4 | 119.6° | 119.9° |
| N1 | C9 | C8 | O1 | 95.1° | 65.0° |
| N1 | C9 | C8 | H1 | 25.0° | 55.0° |
| N1 | C9 | C8 | H2 | 144.7° | 175.0° |
| N1 | C9 | H3 | H4 | 121.2° | 120.0° |
| C9 | N1 | C14 | H6 | 0.6° | 60.0° |
| C9 | N1 | C14 | H7 | 119.5° | 180.0° |
| C9 | N1 | C14 | H8 | 120.6° | 60.0° |
| C9 | N1 | C15 | H9 | 0.6° | 65.0° |
| C9 | N1 | C15 | H10 | 120.6° | 175.1° |
| C9 | N1 | C15 | H11 | 119.5° | 55.1° |
| C9 | C8 | O1 | H1 | 120.2° | 120.1° |
| C9 | C8 | O1 | H2 | 120.1° | 120.0° |
| C9 | C8 | O1 | C7 | 147.1° | 180.0° |
| C9 | C8 | H1 | H2 | 119.5° | 120.0° |
| C8 | C9 | H3 | H4 | 121.3° | 120.0° |
| C8 | O1 | C7 | C4 | 86.2° | 180.0° |
| C8 | O1 | C7 | O2 | 93.9° | 0.3° |
| O1 | C8 | H1 | H2 | 119.6° | 119.9° |
| O1 | C8 | C9 | H3 | 145.3° | 174.9° |
| O1 | C8 | C9 | H4 | 24.5° | 54.9° |
| C13 | C12 | C11 | H21 | 120.1° | 120.0° |
| C13 | C12 | C11 | H22 | 120.1° | 120.0° |
| C13 | C12 | C11 | C10 | 174.1° | 180.0° |
| C13 | C12 | C11 | H19 | 53.6° | 60.0° |
| C13 | C12 | C11 | H20 | 65.5° | 60.0° |
| C13 | C12 | H21 | H22 | 119.7° | 120.0° |
| C12 | C13 | H23 | H24 | 120.0° | 120.0° |
| C12 | C13 | H23 | H25 | 120.0° | 120.1° |
| C12 | C13 | H24 | H25 | 120.0° | 120.0° |
| O1 | C7 | C4 | C5 | 36.7° | 0.0° |
| O1 | C7 | C4 | O2 | 179.9° | 179.7° |
| O1 | C7 | C4 | C3 | 143.6° | 179.7° |
| C7 | O1 | C8 | H1 | 92.7° | 59.9° |
| C7 | O1 | C8 | H2 | 27.0° | 60.0° |
| C12 | C11 | C10 | H19 | 120.4° | 120.0° |
| C12 | C11 | C10 | H20 | 120.4° | 120.0° |
| C12 | C11 | C10 | N2 | 109.2° | 180.0° |
| C12 | C11 | C10 | H17 | 11.3° | 60.0° |
| C12 | C11 | C10 | H18 | 130.2° | 60.0° |
| C12 | C11 | H19 | H20 | 118.8° | 120.0° |
| C11 | C12 | H21 | H22 | 119.8° | 120.0° |
| C11 | C12 | C13 | H23 | 180.0° | 60.0° |
| C11 | C12 | C13 | H24 | 60.0° | 60.1° |
| C11 | C12 | C13 | H25 | 60.0° | 180.0° |
| C11 | C10 | N2 | C1 | 79.4° | 180.0° |
| C11 | C10 | N2 | H17 | 120.6° | 120.0° |
| C11 | C10 | N2 | H18 | 120.6° | 120.0° |
| C11 | C10 | N2 | H16 | 158.7° | 0.0° |
| C11 | C10 | H17 | H18 | 118.3° | 120.0° |
| C10 | C11 | H19 | H20 | 118.7° | 120.0° |
| C10 | C11 | C12 | H21 | 65.9° | 60.0° |
| C10 | C11 | C12 | H22 | 54.0° | 60.0° |
| C6 | C5 | C4 | H12 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 179.5° | 180.0° |
| C5 | C6 | C1 | H13 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C5 | C6 | C1 | N2 | 179.1° | 179.9° |
| C5 | C6 | C1 | C2 | 0.9° | 0.0° |
| C5 | C4 | C7 | C3 | 179.7° | 179.7° |
| C5 | C4 | C7 | O2 | 143.4° | 179.8° |
| C4 | C5 | C6 | C1 | 0.6° | 0.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.5° |
| C4 | C5 | C6 | H13 | 179.4° | 180.0° |
| C5 | C4 | C3 | H15 | 179.7° | 179.8° |
| C7 | C4 | C3 | C2 | 179.4° | 179.8° |
| C7 | C4 | C5 | H12 | 0.5° | 0.0° |
| C7 | C4 | C3 | H15 | 0.5° | 0.0° |
| O2 | C7 | C4 | C3 | 36.3° | 0.0° |
| C6 | C1 | N2 | C2 | 178.2° | 179.9° |
| C6 | C1 | N2 | C10 | 5.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.3° |
| C1 | C6 | C5 | H12 | 179.4° | 180.0° |
| C6 | C1 | C2 | H14 | 179.0° | 180.0° |
| C6 | C1 | N2 | H16 | 127.7° | 0.1° |
| C4 | C3 | C2 | C1 | 0.6° | 0.5° |
| C4 | C3 | C2 | H15 | 180.0° | 179.7° |
| C3 | C4 | C5 | H12 | 179.8° | 179.8° |
| C4 | C3 | C2 | H14 | 179.3° | 179.7° |
| C1 | N2 | C10 | H16 | 121.9° | 180.0° |
| N2 | C1 | C2 | C3 | 179.2° | 179.8° |
| N2 | C1 | C6 | H13 | 0.9° | 0.0° |
| N2 | C1 | C2 | H14 | 0.8° | 0.0° |
| C1 | N2 | C10 | H17 | 160.1° | 60.0° |
| C1 | N2 | C10 | H18 | 41.2° | 60.0° |
| C2 | C1 | N2 | C10 | 172.4° | 0.1° |
| C1 | C2 | C3 | H14 | 180.0° | 179.7° |
| C2 | C1 | C6 | H13 | 179.1° | 179.9° |
| C1 | C2 | C3 | H15 | 179.4° | 179.7° |
| C2 | C1 | N2 | H16 | 50.5° | 180.0° |
| N2 | C10 | H17 | H18 | 118.3° | 120.0° |
| N2 | C10 | C11 | H19 | 130.3° | 60.0° |
| N2 | C10 | C11 | H20 | 11.2° | 60.0° |
| H1 | C8 | C9 | H3 | 94.5° | 65.1° |
| H1 | C8 | C9 | H4 | 144.6° | 174.9° |
| H2 | C8 | C9 | H3 | 25.1° | 54.9° |
| H2 | C8 | C9 | H4 | 95.7° | 65.0° |
| H6 | C14 | H7 | H8 | 119.9° | 120.0° |
| H9 | C15 | H10 | H11 | 120.0° | 120.0° |
| H12 | C5 | C6 | H13 | 0.6° | 0.0° |
| H14 | C2 | C3 | H15 | 0.6° | 0.0° |
| H16 | N2 | C10 | H17 | 38.2° | 120.0° |
| H16 | N2 | C10 | H18 | 80.7° | 120.0° |
| H17 | C10 | C11 | H19 | 109.1° | 179.9° |
| H17 | C10 | C11 | H20 | 131.8° | 60.0° |
| H18 | C10 | C11 | H19 | 9.8° | 60.0° |
| H18 | C10 | C11 | H20 | 109.4° | 180.0° |
| H19 | C11 | C12 | H21 | 173.7° | 180.0° |
| H19 | C11 | C12 | H22 | 66.5° | 60.0° |
| H20 | C11 | C12 | H21 | 54.5° | 60.0° |
| H20 | C11 | C12 | H22 | 174.4° | 180.0° |
| H21 | C12 | C13 | H23 | 59.9° | 180.0° |
| H21 | C12 | C13 | H24 | 60.1° | 60.0° |
| H21 | C12 | C13 | H25 | 180.0° | 60.0° |
| H22 | C12 | C13 | H23 | 59.9° | 60.0° |
| H22 | C12 | C13 | H24 | 179.9° | 180.0° |
| H22 | C12 | C13 | H25 | 60.1° | 60.0° |
| H23 | C13 | H24 | H25 | 120.0° | 120.0° |
