TJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C14 | sing | 1.48Å | 1.56Å | |
| C14 | C15 | doub | 1.39Å | 1.53Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.54Å | Aromatic |
| C16 | C11 | doub | 1.40Å | 1.53Å | Aromatic |
| O08 | C06 | doub | 1.21Å | 1.25Å | |
| O07 | C06 | sing | 1.34Å | 1.26Å | |
| C12 | C11 | sing | 1.40Å | 1.32Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.55Å | |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C10 | O09 | sing | 1.35Å | 1.41Å | |
| C10 | O23 | doub | 1.21Å | 1.18Å | |
| O09 | C02 | sing | 1.45Å | 1.43Å | |
| C05 | C01 | sing | 1.55Å | 1.50Å | |
| C05 | N04 | sing | 1.48Å | 1.46Å | |
| C01 | C02 | sing | 1.55Å | 1.48Å | |
| N04 | C03 | sing | 1.47Å | 1.47Å | |
| C03 | C02 | sing | 1.54Å | 1.53Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| N04 | H16 | sing | 1.01Å | 1.00Å | |
| O07 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 119.7° | 120.3° |
| C20 | C21 | C22 | 119.9° | 120.1° |
| C21 | C20 | H3 | 120.2° | 119.9° |
| C20 | C21 | H4 | 120.1° | 120.0° |
| C20 | C19 | C18 | 120.2° | 120.1° |
| C19 | C20 | H3 | 120.2° | 119.8° |
| C20 | C19 | H15 | 119.9° | 119.9° |
| C21 | C22 | C17 | 120.7° | 119.9° |
| C22 | C21 | H4 | 120.0° | 120.0° |
| C21 | C22 | H5 | 119.7° | 120.0° |
| C19 | C18 | C17 | 120.0° | 119.9° |
| C19 | C18 | H14 | 120.0° | 120.1° |
| C18 | C19 | H15 | 119.9° | 119.9° |
| C22 | C17 | C18 | 119.6° | 119.7° |
| C22 | C17 | C14 | 120.8° | 120.2° |
| C17 | C22 | H5 | 119.6° | 120.0° |
| C18 | C17 | C14 | 119.7° | 120.1° |
| C17 | C18 | H14 | 120.0° | 120.1° |
| C17 | C14 | C15 | 120.0° | 120.0° |
| C17 | C14 | C13 | 120.4° | 120.0° |
| C15 | C14 | C13 | 119.6° | 120.1° |
| C14 | C15 | C16 | 119.1° | 120.0° |
| C14 | C15 | H2 | 120.4° | 120.0° |
| C14 | C13 | C12 | 121.4° | 120.0° |
| C14 | C13 | H1 | 119.3° | 120.0° |
| C15 | C16 | C11 | 121.1° | 120.0° |
| C16 | C15 | H2 | 120.5° | 120.0° |
| C15 | C16 | H13 | 119.4° | 120.0° |
| C13 | C12 | C11 | 118.8° | 120.0° |
| C12 | C13 | H1 | 119.3° | 120.0° |
| C13 | C12 | H12 | 120.6° | 120.0° |
| C16 | C11 | C12 | 120.0° | 119.9° |
| C16 | C11 | C10 | 119.7° | 120.0° |
| C11 | C16 | H13 | 119.5° | 120.1° |
| O08 | C06 | O07 | 120.6° | 120.0° |
| O08 | C06 | C05 | 119.8° | 120.0° |
| O07 | C06 | C05 | 119.7° | 120.0° |
| C06 | O07 | H18 | 109.5° | 117.0° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C11 | C12 | H12 | 120.6° | 120.0° |
| C11 | C10 | O09 | 119.2° | 119.9° |
| C11 | C10 | O23 | 119.9° | 120.0° |
| C06 | C05 | C01 | 110.2° | 110.4° |
| C06 | C05 | N04 | 108.2° | 110.4° |
| C06 | C05 | H11 | 109.6° | 110.4° |
| O09 | C10 | O23 | 120.8° | 120.1° |
| C10 | O09 | C02 | 115.7° | 116.9° |
| O09 | C02 | C01 | 108.6° | 110.7° |
| O09 | C02 | C03 | 110.1° | 110.8° |
| O09 | C02 | H8 | 110.6° | 110.7° |
| C01 | C05 | N04 | 108.4° | 104.8° |
| C05 | C01 | C02 | 105.1° | 101.6° |
| C05 | C01 | H6 | 110.6° | 111.0° |
| C05 | C01 | H7 | 110.5° | 111.1° |
| C01 | C05 | H11 | 109.9° | 110.4° |
| C05 | N04 | C03 | 107.2° | 108.6° |
| N04 | C05 | H11 | 110.5° | 110.4° |
| C05 | N04 | H16 | 110.0° | 111.0° |
| C01 | C02 | C03 | 108.5° | 103.0° |
| C02 | C01 | H6 | 110.5° | 111.0° |
| C02 | C01 | H7 | 110.5° | 111.0° |
| C01 | C02 | H8 | 109.8° | 110.7° |
| N04 | C03 | C02 | 105.0° | 107.2° |
| N04 | C03 | H9 | 110.5° | 109.9° |
| N04 | C03 | H10 | 110.6° | 110.1° |
| C03 | N04 | H16 | 110.0° | 111.0° |
| C03 | C02 | H8 | 109.2° | 110.7° |
| C02 | C03 | H9 | 110.6° | 109.9° |
| C02 | C03 | H10 | 110.6° | 109.9° |
| H6 | C01 | H7 | 109.5° | 110.9° |
| H9 | C03 | H10 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H3 | 180.0° | 179.8° |
| C20 | C21 | C22 | H4 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.4° | 0.2° |
| C20 | C21 | C22 | C17 | 0.4° | 0.1° |
| C20 | C21 | C22 | H5 | 179.6° | 180.0° |
| C21 | C20 | C19 | H15 | 179.6° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.2° |
| C20 | C19 | C18 | H15 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 1.0° | 0.0° |
| C19 | C20 | C21 | H4 | 179.7° | 180.0° |
| C20 | C19 | C18 | H14 | 179.0° | 180.0° |
| C21 | C22 | C17 | H5 | 180.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.2° | 0.3° |
| C21 | C22 | C17 | C14 | 179.5° | 179.9° |
| C22 | C21 | C20 | H3 | 179.7° | 180.0° |
| C19 | C18 | C17 | C22 | 0.9° | 0.2° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | C14 | 179.8° | 180.0° |
| C18 | C19 | C20 | H3 | 179.6° | 180.0° |
| C22 | C17 | C18 | C14 | 179.3° | 179.8° |
| C22 | C17 | C14 | C15 | 82.7° | 180.0° |
| C22 | C17 | C14 | C13 | 97.6° | 0.1° |
| C17 | C22 | C21 | H4 | 179.6° | 179.8° |
| C22 | C17 | C18 | H14 | 179.1° | 179.7° |
| C18 | C17 | C14 | C15 | 96.6° | 0.2° |
| C18 | C17 | C14 | C13 | 83.1° | 179.7° |
| C18 | C17 | C22 | H5 | 179.8° | 179.8° |
| C17 | C18 | C19 | H15 | 179.0° | 179.8° |
| C17 | C14 | C15 | C13 | 179.7° | 179.9° |
| C17 | C14 | C15 | C16 | 179.9° | 180.0° |
| C17 | C14 | C13 | C12 | 179.8° | 179.9° |
| C17 | C14 | C13 | H1 | 0.3° | 0.2° |
| C17 | C14 | C15 | H2 | 0.1° | 0.2° |
| C14 | C17 | C22 | H5 | 0.5° | 0.0° |
| C14 | C17 | C18 | H14 | 0.2° | 0.1° |
| C14 | C15 | C16 | H2 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | C16 | C11 | 0.2° | 0.2° |
| C15 | C14 | C13 | H1 | 179.9° | 179.7° |
| C14 | C15 | C16 | H13 | 179.8° | 179.7° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C13 | C14 | C15 | H2 | 179.8° | 179.7° |
| C14 | C13 | C12 | H12 | 180.0° | 179.8° |
| C15 | C16 | C11 | H13 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 0.1° | 0.6° |
| C15 | C16 | C11 | C10 | 179.9° | 180.0° |
| C13 | C12 | C11 | C16 | 0.0° | 0.6° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 180.0° | 180.0° |
| C16 | C11 | C12 | C10 | 180.0° | 179.4° |
| C16 | C11 | C10 | O09 | 82.5° | 0.5° |
| C16 | C11 | C10 | O23 | 96.5° | 179.7° |
| C11 | C16 | C15 | H2 | 179.8° | 180.0° |
| C16 | C11 | C12 | H12 | 180.0° | 179.5° |
| O08 | C06 | O07 | C05 | 179.7° | 179.9° |
| O08 | C06 | C05 | C01 | 76.3° | 100.0° |
| O08 | C06 | C05 | N04 | 165.3° | 15.3° |
| O08 | C06 | C05 | H11 | 44.7° | 137.7° |
| O08 | C06 | O07 | H18 | 0.0° | 0.1° |
| O07 | C06 | C05 | C01 | 104.0° | 80.0° |
| O07 | C06 | C05 | N04 | 14.4° | 164.6° |
| O07 | C06 | C05 | H11 | 134.9° | 42.3° |
| C12 | C11 | C10 | O09 | 97.4° | 180.0° |
| C12 | C11 | C10 | O23 | 83.5° | 0.3° |
| C11 | C12 | C13 | H1 | 180.0° | 179.9° |
| C12 | C11 | C16 | H13 | 179.9° | 179.4° |
| C11 | C10 | O09 | O23 | 179.1° | 179.8° |
| C11 | C10 | O09 | C02 | 125.2° | 179.8° |
| C10 | C11 | C12 | H12 | 0.0° | 0.1° |
| C10 | C11 | C16 | H13 | 0.1° | 0.0° |
| C06 | C05 | C01 | N04 | 118.2° | 118.8° |
| C06 | C05 | C01 | H11 | 120.9° | 122.4° |
| C06 | C05 | N04 | H11 | 120.0° | 122.4° |
| C06 | C05 | C01 | C02 | 104.7° | 155.9° |
| C06 | C05 | N04 | C03 | 95.8° | 142.9° |
| C06 | C05 | C01 | H6 | 14.6° | 86.0° |
| C06 | C05 | C01 | H7 | 136.0° | 37.8° |
| C06 | C05 | N04 | H16 | 144.6° | 94.8° |
| C05 | C06 | O07 | H18 | 179.7° | 179.9° |
| C10 | O09 | C02 | C01 | 155.3° | 150.0° |
| C10 | O09 | C02 | C03 | 36.6° | 96.3° |
| C10 | O09 | C02 | H8 | 84.2° | 26.9° |
| O23 | C10 | O09 | C02 | 55.7° | 0.0° |
| O09 | C02 | C01 | C05 | 120.9° | 154.2° |
| O09 | C02 | C01 | C03 | 119.6° | 118.5° |
| O09 | C02 | C01 | H8 | 121.1° | 123.1° |
| O09 | C02 | C03 | N04 | 134.0° | 140.7° |
| O09 | C02 | C03 | H8 | 121.6° | 123.2° |
| O09 | C02 | C01 | H6 | 1.5° | 87.7° |
| O09 | C02 | C01 | H7 | 119.8° | 36.0° |
| O09 | C02 | C03 | H9 | 106.8° | 21.3° |
| O09 | C02 | C03 | H10 | 14.7° | 99.7° |
| C01 | C05 | N04 | H11 | 120.5° | 118.8° |
| C05 | C01 | C02 | H6 | 119.3° | 118.1° |
| C05 | C01 | C02 | H7 | 119.3° | 118.1° |
| C01 | C05 | N04 | C03 | 23.7° | 24.1° |
| C05 | C01 | C02 | C03 | 1.3° | 35.7° |
| C05 | C01 | H6 | H7 | 122.0° | 123.9° |
| C05 | C01 | C02 | H8 | 118.1° | 82.7° |
| C01 | C05 | N04 | H16 | 95.9° | 146.4° |
| N04 | C05 | C01 | C02 | 13.6° | 37.1° |
| C05 | N04 | C03 | H16 | 119.6° | 122.3° |
| C05 | N04 | C03 | C02 | 23.6° | 1.0° |
| N04 | C05 | C01 | H6 | 132.9° | 155.2° |
| N04 | C05 | C01 | H7 | 105.7° | 81.0° |
| C05 | N04 | C03 | H9 | 142.9° | 120.4° |
| C05 | N04 | C03 | H10 | 95.6° | 118.5° |
| C01 | C02 | C03 | N04 | 15.3° | 22.3° |
| C01 | C02 | C03 | H8 | 119.7° | 118.4° |
| C02 | C01 | H6 | H7 | 122.0° | 123.8° |
| C01 | C02 | C03 | H9 | 134.6° | 97.1° |
| C01 | C02 | C03 | H10 | 104.0° | 141.9° |
| C02 | C01 | C05 | H11 | 134.4° | 81.7° |
| N04 | C03 | C02 | H9 | 119.3° | 119.4° |
| N04 | C03 | C02 | H10 | 119.3° | 119.6° |
| N04 | C03 | C02 | H8 | 104.4° | 96.1° |
| N04 | C03 | H9 | H10 | 122.1° | 121.3° |
| C03 | N04 | C05 | H11 | 144.2° | 94.7° |
| C03 | C02 | C01 | H6 | 118.1° | 153.8° |
| C03 | C02 | C01 | H7 | 120.6° | 82.5° |
| C02 | C03 | H9 | H10 | 122.1° | 121.0° |
| C02 | C03 | N04 | H16 | 96.0° | 123.3° |
| H1 | C13 | C12 | H12 | 0.0° | 0.1° |
| H2 | C15 | C16 | H13 | 0.2° | 0.1° |
| H3 | C20 | C21 | H4 | 0.3° | 0.2° |
| H3 | C20 | C19 | H15 | 0.4° | 0.2° |
| H4 | C21 | C22 | H5 | 0.4° | 0.2° |
| H6 | C01 | C02 | H8 | 122.6° | 35.4° |
| H6 | C01 | C05 | H11 | 106.3° | 36.3° |
| H7 | C01 | C02 | H8 | 1.2° | 159.2° |
| H7 | C01 | C05 | H11 | 15.1° | 160.2° |
| H8 | C02 | C03 | H9 | 14.8° | 144.5° |
| H8 | C02 | C03 | H10 | 136.3° | 23.5° |
| H9 | C03 | N04 | H16 | 23.3° | 117.3° |
| H10 | C03 | N04 | H16 | 144.7° | 3.8° |
| H11 | C05 | N04 | H16 | 24.6° | 27.6° |
| H14 | C18 | C19 | H15 | 1.0° | 0.2° |
