TIV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.50Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C23 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N3 | sing | 1.37Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.44Å | Aromatic |
| C18 | N3 | sing | 1.47Å | 1.46Å | |
| C21 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C20 | C2 | sing | 1.45Å | 1.45Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.46Å | |
| O2 | C8 | doub | 1.21Å | 1.24Å | |
| C6 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | C1 | sing | 1.54Å | 1.55Å | |
| C8 | N2 | sing | 1.34Å | 1.41Å | |
| C1 | C4 | sing | 1.51Å | 1.46Å | |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.34Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.34Å | 1.41Å | |
| C4 | C10 | sing | 1.47Å | 1.46Å | Aromatic |
| C7 | O1 | doub | 1.21Å | 1.24Å | |
| N1 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H02 | sing | 1.09Å | 1.10Å | |
| N1 | H03 | sing | 0.97Å | 1.00Å | |
| N2 | H04 | sing | 0.97Å | 1.00Å | |
| C3 | H05 | sing | 1.08Å | 1.08Å | |
| C5 | H06 | sing | 1.08Å | 1.08Å | |
| C6 | H07 | sing | 1.09Å | 1.10Å | |
| C11 | H08 | sing | 1.08Å | 1.08Å | |
| C12 | H09 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H01 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 117.9° | 109.5° |
| C16 | C15 | C23 | 131.8° | 127.4° |
| C16 | C15 | C19 | 112.5° | 116.5° |
| C15 | C16 | H12 | 107.4° | 109.4° |
| C15 | C16 | H18 | 107.3° | 109.4° |
| C16 | C17 | C18 | 117.7° | 112.4° |
| C17 | C16 | H12 | 107.3° | 109.5° |
| C17 | C16 | H18 | 107.3° | 109.5° |
| C16 | C17 | H13 | 107.3° | 108.9° |
| C16 | C17 | H19 | 107.4° | 108.9° |
| C15 | C23 | C22 | 120.4° | 120.8° |
| C23 | C15 | C19 | 113.9° | 116.1° |
| C15 | C23 | H01 | 119.8° | 119.6° |
| C23 | C22 | C21 | 123.1° | 123.5° |
| C23 | C22 | H16 | 118.4° | 118.2° |
| C22 | C23 | H01 | 119.8° | 119.6° |
| C15 | C19 | N3 | 125.1° | 126.8° |
| C15 | C19 | C20 | 127.5° | 123.9° |
| C17 | C18 | N3 | 111.6° | 108.5° |
| C18 | C17 | H13 | 107.4° | 108.9° |
| C18 | C17 | H19 | 107.4° | 108.9° |
| C17 | C18 | H17 | 108.9° | 109.7° |
| C17 | C18 | H14 | 109.0° | 109.6° |
| C22 | C21 | C20 | 119.6° | 116.9° |
| C22 | C21 | H15 | 120.2° | 121.5° |
| C21 | C22 | H16 | 118.5° | 118.3° |
| N3 | C19 | C20 | 107.5° | 109.3° |
| C19 | N3 | C18 | 125.7° | 119.7° |
| C19 | N3 | C3 | 110.3° | 108.2° |
| C19 | C20 | C21 | 114.7° | 118.9° |
| C19 | C20 | C2 | 105.4° | 104.8° |
| C18 | N3 | C3 | 124.0° | 132.1° |
| N3 | C18 | H17 | 108.9° | 109.6° |
| N3 | C18 | H14 | 108.9° | 109.6° |
| C21 | C20 | C2 | 140.0° | 136.3° |
| C20 | C21 | H15 | 120.2° | 121.6° |
| N3 | C3 | C2 | 108.2° | 110.3° |
| N3 | C3 | H05 | 125.9° | 124.9° |
| C20 | C2 | C3 | 108.7° | 107.3° |
| C20 | C2 | C6 | 132.0° | 126.3° |
| C3 | C2 | C6 | 119.3° | 126.3° |
| C2 | C3 | H05 | 125.9° | 124.8° |
| C2 | C6 | C8 | 112.1° | 110.6° |
| C2 | C6 | C1 | 114.4° | 110.6° |
| C2 | C6 | H07 | 109.8° | 110.6° |
| O2 | C8 | C6 | 127.6° | 125.4° |
| O2 | C8 | N2 | 122.8° | 125.4° |
| C8 | C6 | C1 | 102.3° | 103.5° |
| C6 | C8 | N2 | 109.5° | 109.2° |
| C8 | C6 | H07 | 109.2° | 110.7° |
| C6 | C1 | C4 | 109.0° | 110.6° |
| C6 | C1 | C7 | 104.7° | 103.6° |
| C6 | C1 | H02 | 109.1° | 110.8° |
| C1 | C6 | H07 | 108.7° | 110.6° |
| C8 | N2 | C7 | 109.6° | 114.5° |
| C8 | N2 | H04 | 125.2° | 122.8° |
| C4 | C1 | C7 | 114.0° | 110.6° |
| C1 | C4 | C5 | 121.5° | 126.5° |
| C1 | C4 | C10 | 129.1° | 126.5° |
| C4 | C1 | H02 | 110.3° | 110.6° |
| C1 | C7 | N2 | 108.9° | 109.2° |
| C1 | C7 | O1 | 127.8° | 125.4° |
| C7 | C1 | H02 | 109.6° | 110.6° |
| C4 | C5 | N1 | 108.0° | 110.0° |
| C5 | C4 | C10 | 109.3° | 107.0° |
| C4 | C5 | H06 | 126.0° | 125.0° |
| C5 | N1 | C9 | 109.3° | 109.9° |
| C5 | N1 | H03 | 125.3° | 125.1° |
| N1 | C5 | H06 | 126.0° | 125.0° |
| N2 | C7 | O1 | 123.3° | 125.4° |
| C7 | N2 | H04 | 125.2° | 122.7° |
| C4 | C10 | C9 | 105.5° | 106.0° |
| C4 | C10 | C11 | 135.9° | 134.0° |
| N1 | C9 | C10 | 107.9° | 107.2° |
| N1 | C9 | C14 | 131.1° | 133.5° |
| C9 | N1 | H03 | 125.4° | 125.1° |
| C9 | C10 | C11 | 118.5° | 120.0° |
| C10 | C9 | C14 | 121.0° | 119.3° |
| C10 | C11 | C12 | 120.0° | 119.7° |
| C10 | C11 | H08 | 120.0° | 120.1° |
| C9 | C14 | C13 | 118.8° | 119.8° |
| C9 | C14 | H11 | 120.6° | 120.1° |
| C11 | C12 | C13 | 120.3° | 120.6° |
| C12 | C11 | H08 | 120.0° | 120.1° |
| C11 | C12 | H09 | 119.9° | 119.7° |
| C14 | C13 | C12 | 121.4° | 120.6° |
| C14 | C13 | H10 | 119.3° | 119.7° |
| C13 | C14 | H11 | 120.6° | 120.1° |
| C13 | C12 | H09 | 119.8° | 119.7° |
| C12 | C13 | H10 | 119.3° | 119.7° |
| H12 | C16 | H18 | 109.5° | 109.5° |
| H13 | C17 | H19 | 109.5° | 108.7° |
| H17 | C18 | H14 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H12 | 121.2° | 120.0° |
| C15 | C16 | C17 | H18 | 121.2° | 120.0° |
| C16 | C15 | C23 | C19 | 163.2° | 179.7° |
| C16 | C15 | C23 | C22 | 155.2° | 179.8° |
| C15 | C16 | C17 | C18 | 36.4° | 56.2° |
| C16 | C15 | C19 | N3 | 16.0° | 0.2° |
| C16 | C15 | C19 | C20 | 164.2° | 179.9° |
| C15 | C16 | H12 | H18 | 116.2° | 119.9° |
| C15 | C16 | C17 | H13 | 84.8° | 177.0° |
| C15 | C16 | C17 | H19 | 157.6° | 64.6° |
| C16 | C15 | C23 | H01 | 24.8° | 0.2° |
| C17 | C16 | C15 | C23 | 163.4° | 151.9° |
| C17 | C16 | C15 | C19 | 33.2° | 27.8° |
| C16 | C17 | C18 | H13 | 121.2° | 120.8° |
| C16 | C17 | C18 | H19 | 121.2° | 120.8° |
| C16 | C17 | C18 | N3 | 18.9° | 55.2° |
| C17 | C16 | H12 | H18 | 116.2° | 120.0° |
| C16 | C17 | H13 | H19 | 116.2° | 118.6° |
| C16 | C17 | C18 | H17 | 139.2° | 174.9° |
| C16 | C17 | C18 | H14 | 101.4° | 64.5° |
| C15 | C23 | C22 | H01 | 180.0° | 180.0° |
| C15 | C23 | C22 | C21 | 12.2° | 0.0° |
| C23 | C15 | C19 | N3 | 177.5° | 179.6° |
| C23 | C15 | C19 | C20 | 2.4° | 0.2° |
| C23 | C15 | C16 | H12 | 42.2° | 88.1° |
| C23 | C15 | C16 | H18 | 75.4° | 31.8° |
| C15 | C23 | C22 | H16 | 167.8° | 179.9° |
| C22 | C23 | C15 | C19 | 8.1° | 0.1° |
| C23 | C22 | C21 | H16 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 9.4° | 0.0° |
| C23 | C22 | C21 | H15 | 170.6° | 179.9° |
| C15 | C19 | N3 | C20 | 179.9° | 179.7° |
| C15 | C19 | N3 | C18 | 0.1° | 0.2° |
| C15 | C19 | C20 | C21 | 0.1° | 0.1° |
| C15 | C19 | N3 | C3 | 179.9° | 179.8° |
| C15 | C19 | C20 | C2 | 179.7° | 179.7° |
| C19 | C15 | C16 | H12 | 154.4° | 92.2° |
| C19 | C15 | C16 | H18 | 88.0° | 147.9° |
| C19 | C15 | C23 | H01 | 171.9° | 179.9° |
| C17 | C18 | N3 | C19 | 1.4° | 26.9° |
| C17 | C18 | N3 | H17 | 120.3° | 119.8° |
| C17 | C18 | N3 | H14 | 120.3° | 119.7° |
| C17 | C18 | N3 | C3 | 178.9° | 153.1° |
| C18 | C17 | C16 | H12 | 157.6° | 63.8° |
| C18 | C17 | C16 | H18 | 84.8° | 176.2° |
| C18 | C17 | H13 | H19 | 116.3° | 118.5° |
| C17 | C18 | H17 | H14 | 119.0° | 120.5° |
| C22 | C21 | C20 | C19 | 3.2° | 0.0° |
| C22 | C21 | C20 | H15 | 180.0° | 180.0° |
| C22 | C21 | C20 | C2 | 177.2° | 179.8° |
| C21 | C22 | C23 | H01 | 167.8° | 180.0° |
| C19 | N3 | C18 | C3 | 179.8° | 179.9° |
| N3 | C19 | C20 | C21 | 180.0° | 179.6° |
| N3 | C19 | C20 | C2 | 0.2° | 0.5° |
| C19 | N3 | C3 | C2 | 0.6° | 0.1° |
| C19 | N3 | C3 | H05 | 179.4° | 179.9° |
| C19 | N3 | C18 | H17 | 121.7° | 146.6° |
| C19 | N3 | C18 | H14 | 118.9° | 92.8° |
| C20 | C19 | N3 | C18 | 180.0° | 179.5° |
| C19 | C20 | C21 | C2 | 179.6° | 179.8° |
| C20 | C19 | N3 | C3 | 0.2° | 0.4° |
| C19 | C20 | C2 | C3 | 0.6° | 0.4° |
| C19 | C20 | C2 | C6 | 178.9° | 179.8° |
| C19 | C20 | C21 | H15 | 176.8° | 180.0° |
| C18 | N3 | C3 | C2 | 179.6° | 179.8° |
| C18 | N3 | C3 | H05 | 0.4° | 0.2° |
| N3 | C18 | C17 | H13 | 102.3° | 176.0° |
| N3 | C18 | C17 | H19 | 140.1° | 65.6° |
| N3 | C18 | H17 | H14 | 119.0° | 120.5° |
| C21 | C20 | C2 | C3 | 179.8° | 179.7° |
| C21 | C20 | C2 | C6 | 1.5° | 0.1° |
| C20 | C21 | C22 | H16 | 170.6° | 180.0° |
| N3 | C3 | C2 | C20 | 0.7° | 0.2° |
| N3 | C3 | C2 | H05 | 180.0° | 180.0° |
| N3 | C3 | C2 | C6 | 179.3° | 180.0° |
| C3 | N3 | C18 | H17 | 58.6° | 33.3° |
| C3 | N3 | C18 | H14 | 60.8° | 87.3° |
| C20 | C2 | C3 | C6 | 178.5° | 179.8° |
| C20 | C2 | C6 | C8 | 59.7° | 121.2° |
| C20 | C2 | C6 | C1 | 56.2° | 124.7° |
| C20 | C2 | C3 | H05 | 179.3° | 179.8° |
| C20 | C2 | C6 | H07 | 178.7° | 1.8° |
| C2 | C20 | C21 | H15 | 2.8° | 0.2° |
| C3 | C2 | C6 | C8 | 122.2° | 58.5° |
| C3 | C2 | C6 | C1 | 121.9° | 55.6° |
| C3 | C2 | C6 | H07 | 0.6° | 178.5° |
| C2 | C6 | C8 | O2 | 35.3° | 61.5° |
| C2 | C6 | C8 | C1 | 123.0° | 118.5° |
| C2 | C6 | C8 | H07 | 121.9° | 122.9° |
| C2 | C6 | C1 | H07 | 123.1° | 122.9° |
| C2 | C6 | C8 | N2 | 145.0° | 118.5° |
| C2 | C6 | C1 | C4 | 95.2° | 123.0° |
| C2 | C6 | C1 | C7 | 142.5° | 118.5° |
| C2 | C6 | C1 | H02 | 25.3° | 0.1° |
| C6 | C2 | C3 | H05 | 0.7° | 0.0° |
| O2 | C8 | C6 | N2 | 179.7° | 180.0° |
| O2 | C8 | C6 | C1 | 158.3° | 180.0° |
| O2 | C8 | N2 | C7 | 166.1° | 180.0° |
| O2 | C8 | N2 | H04 | 13.9° | 0.1° |
| O2 | C8 | C6 | H07 | 86.6° | 61.4° |
| C8 | C6 | C1 | H07 | 115.5° | 118.7° |
| C8 | C6 | C1 | C4 | 143.4° | 118.5° |
| C8 | C6 | C1 | C7 | 21.1° | 0.0° |
| C6 | C8 | N2 | C7 | 14.2° | 0.0° |
| C8 | C6 | C1 | H02 | 96.1° | 118.6° |
| C6 | C8 | N2 | H04 | 165.8° | 180.0° |
| C1 | C6 | C8 | N2 | 22.0° | 0.0° |
| C6 | C1 | C4 | C7 | 116.5° | 114.1° |
| C6 | C1 | C4 | H02 | 119.8° | 123.0° |
| C6 | C1 | C7 | H02 | 116.9° | 118.7° |
| C6 | C1 | C4 | C5 | 114.6° | 55.0° |
| C6 | C1 | C7 | N2 | 14.0° | 0.0° |
| C6 | C1 | C4 | C10 | 63.1° | 124.4° |
| C6 | C1 | C7 | O1 | 166.5° | 180.0° |
| C8 | N2 | C7 | C1 | 0.4° | 0.0° |
| C8 | N2 | C7 | H04 | 180.0° | 179.9° |
| C8 | N2 | C7 | O1 | 179.8° | 180.0° |
| N2 | C8 | C6 | H07 | 93.1° | 118.6° |
| C4 | C1 | C7 | H02 | 124.1° | 122.8° |
| C1 | C4 | C5 | C10 | 178.1° | 179.5° |
| C1 | C4 | C5 | N1 | 178.8° | 179.8° |
| C4 | C1 | C7 | N2 | 133.0° | 118.5° |
| C4 | C1 | C7 | O1 | 47.5° | 61.5° |
| C1 | C4 | C10 | C9 | 178.7° | 179.9° |
| C1 | C4 | C10 | C11 | 1.8° | 0.5° |
| C1 | C4 | C5 | H06 | 1.2° | 0.3° |
| C4 | C1 | C6 | H07 | 27.9° | 0.2° |
| C7 | C1 | C4 | C5 | 128.9° | 59.1° |
| C1 | C7 | N2 | O1 | 179.5° | 179.9° |
| C7 | C1 | C4 | C10 | 53.4° | 121.5° |
| C1 | C7 | N2 | H04 | 179.6° | 180.0° |
| C7 | C1 | C6 | H07 | 94.4° | 118.6° |
| C4 | C5 | N1 | H06 | 180.0° | 179.9° |
| C4 | C5 | N1 | C9 | 0.4° | 0.1° |
| C5 | C4 | C10 | C9 | 0.8° | 0.5° |
| C5 | C4 | C10 | C11 | 179.7° | 180.0° |
| C5 | C4 | C1 | H02 | 5.2° | 178.0° |
| C4 | C5 | N1 | H03 | 179.6° | 179.8° |
| N1 | C5 | C4 | C10 | 0.7° | 0.3° |
| C5 | N1 | C9 | H03 | 180.0° | 179.9° |
| C5 | N1 | C9 | C10 | 0.1° | 0.2° |
| C5 | N1 | C9 | C14 | 179.7° | 179.7° |
| N2 | C7 | C1 | H02 | 102.9° | 118.7° |
| C4 | C10 | C9 | N1 | 0.5° | 0.4° |
| C4 | C10 | C9 | C11 | 179.6° | 179.6° |
| C4 | C10 | C9 | C14 | 179.8° | 179.6° |
| C4 | C10 | C11 | C12 | 179.5° | 180.0° |
| C10 | C4 | C1 | H02 | 177.1° | 1.4° |
| C10 | C4 | C5 | H06 | 179.3° | 179.8° |
| C4 | C10 | C11 | H08 | 0.5° | 0.1° |
| O1 | C7 | C1 | H02 | 76.6° | 61.3° |
| O1 | C7 | N2 | H04 | 0.2° | 0.1° |
| N1 | C9 | C10 | C14 | 179.6° | 179.9° |
| N1 | C9 | C10 | C11 | 179.9° | 180.0° |
| N1 | C9 | C14 | C13 | 179.9° | 179.0° |
| C9 | N1 | C5 | H06 | 179.6° | 180.0° |
| N1 | C9 | C14 | H11 | 0.1° | 0.1° |
| C9 | C10 | C11 | C12 | 0.1° | 0.4° |
| C10 | C9 | C14 | C13 | 0.4° | 1.1° |
| C10 | C9 | N1 | H03 | 179.9° | 179.9° |
| C9 | C10 | C11 | H08 | 179.9° | 179.6° |
| C10 | C9 | C14 | H11 | 179.6° | 179.9° |
| C11 | C10 | C9 | C14 | 0.3° | 0.1° |
| C10 | C11 | C12 | H08 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H09 | 179.9° | 180.0° |
| C9 | C14 | C13 | H11 | 180.0° | 178.9° |
| C9 | C14 | C13 | C12 | 0.4° | 1.6° |
| C14 | C9 | N1 | H03 | 0.3° | 0.1° |
| C9 | C14 | C13 | H10 | 179.6° | 179.4° |
| C11 | C12 | C13 | C14 | 0.3° | 1.0° |
| C11 | C12 | C13 | H09 | 180.0° | 180.0° |
| C11 | C12 | C13 | H10 | 179.7° | 179.9° |
| C14 | C13 | C12 | H10 | 180.0° | 179.0° |
| C14 | C13 | C12 | H09 | 179.7° | 179.0° |
| C13 | C12 | C11 | H08 | 179.9° | 179.9° |
| C12 | C13 | C14 | H11 | 179.6° | 179.6° |
| H02 | C1 | C6 | H07 | 148.4° | 122.7° |
| H03 | N1 | C5 | H06 | 0.4° | 0.1° |
| H08 | C11 | C12 | H09 | 0.1° | 0.0° |
| H09 | C12 | C13 | H10 | 0.3° | 0.0° |
| H10 | C13 | C14 | H11 | 0.4° | 0.6° |
| H12 | C16 | C17 | H13 | 36.4° | 57.0° |
| H12 | C16 | C17 | H19 | 81.2° | 175.4° |
| H18 | C16 | C17 | H13 | 154.0° | 63.0° |
| H18 | C16 | C17 | H19 | 36.4° | 55.4° |
| H13 | C17 | C18 | H17 | 18.0° | 64.3° |
| H13 | C17 | C18 | H14 | 137.4° | 56.3° |
| H19 | C17 | C18 | H17 | 99.6° | 54.1° |
| H19 | C17 | C18 | H14 | 19.8° | 174.7° |
| H15 | C21 | C22 | H16 | 9.4° | 0.0° |
| H16 | C22 | C23 | H01 | 12.2° | 0.1° |
