TUT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.46Å | |
| N | C7 | doub | 1.29Å | 1.26Å | |
| O | C1 | sing | 1.36Å | 1.38Å | |
| CL | C11 | sing | 1.74Å | 1.80Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C7 | sing | 1.38Å | 1.38Å | |
| N1 | C8 | sing | 1.35Å | 1.28Å | |
| O1 | C8 | doub | 1.22Å | 1.24Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| N2 | C17 | sing | 1.47Å | 1.46Å | |
| N2 | C18 | sing | 1.47Å | 1.55Å | |
| O2 | C14 | sing | 1.36Å | 1.37Å | |
| O2 | C15 | sing | 1.43Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.47Å | 1.52Å | |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | C19 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.58Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 115.9° | 117.0° |
| O | C | H | 109.5° | 109.5° |
| O | C | HA | 109.5° | 109.4° |
| O | C | HB | 109.5° | 109.5° |
| N | C7 | N1 | 123.7° | 120.0° |
| N | C7 | C6 | 113.3° | 120.0° |
| C7 | N | HN | 112.0° | 120.0° |
| O | C1 | C2 | 117.4° | 120.0° |
| O | C1 | C20 | 120.5° | 120.1° |
| CL | C11 | C10 | 120.3° | 119.8° |
| CL | C11 | C12 | 114.5° | 119.9° |
| C2 | C1 | C20 | 122.1° | 119.9° |
| C1 | C2 | C3 | 115.1° | 120.0° |
| C1 | C2 | H2 | 122.4° | 120.0° |
| C1 | C20 | C5 | 121.3° | 120.0° |
| C1 | C20 | H20 | 119.4° | 120.0° |
| C7 | N1 | C8 | 122.3° | 120.0° |
| N1 | C7 | C6 | 123.0° | 120.0° |
| C7 | N1 | HN1 | 118.8° | 120.0° |
| N1 | C8 | O1 | 121.9° | 120.0° |
| N1 | C8 | C9 | 121.0° | 120.0° |
| C8 | N1 | HN1 | 118.9° | 120.0° |
| O1 | C8 | C9 | 117.0° | 120.0° |
| C2 | C3 | C4 | 122.3° | 120.0° |
| C3 | C2 | H2 | 122.4° | 120.0° |
| C2 | C3 | H3 | 118.8° | 120.0° |
| C17 | N2 | C18 | 112.2° | 111.2° |
| N2 | C17 | C16 | 105.8° | 109.6° |
| C17 | N2 | HN2 | 108.8° | 111.0° |
| N2 | C17 | H17 | 110.4° | 109.5° |
| N2 | C17 | H17A | 110.4° | 109.5° |
| N2 | C18 | C19 | 109.8° | 109.5° |
| C18 | N2 | HN2 | 108.8° | 111.0° |
| N2 | C18 | H18 | 109.4° | 109.4° |
| N2 | C18 | H18A | 109.4° | 109.5° |
| C14 | O2 | C15 | 120.9° | 117.0° |
| O2 | C14 | C9 | 116.1° | 120.1° |
| O2 | C14 | C13 | 118.9° | 120.2° |
| O2 | C15 | C16 | 107.0° | 109.5° |
| O2 | C15 | C19 | 102.4° | 109.5° |
| O2 | C15 | H15 | 112.8° | 109.5° |
| C3 | C4 | C5 | 119.5° | 120.1° |
| C4 | C3 | H3 | 118.8° | 120.0° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C4 | C5 | C20 | 119.6° | 120.1° |
| C5 | C4 | H4 | 120.2° | 119.9° |
| C6 | C5 | C20 | 119.7° | 120.0° |
| C5 | C6 | C7 | 109.3° | 109.4° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.5° | 109.5° |
| C5 | C20 | H20 | 119.4° | 120.0° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| C7 | C6 | H6A | 109.5° | 109.5° |
| C8 | C9 | C10 | 116.7° | 120.1° |
| C8 | C9 | C14 | 124.8° | 120.2° |
| C10 | C9 | C14 | 118.5° | 119.7° |
| C9 | C10 | C11 | 117.0° | 119.8° |
| C9 | C10 | H10 | 121.5° | 120.1° |
| C9 | C14 | C13 | 124.8° | 119.7° |
| C10 | C11 | C12 | 125.2° | 120.3° |
| C11 | C10 | H10 | 121.5° | 120.1° |
| C11 | C12 | C13 | 119.6° | 120.4° |
| C11 | C12 | H12 | 120.2° | 119.8° |
| C12 | C13 | C14 | 114.9° | 120.1° |
| C13 | C12 | H12 | 120.2° | 119.8° |
| C12 | C13 | H13 | 122.5° | 120.0° |
| C14 | C13 | H13 | 122.6° | 119.9° |
| C16 | C15 | C19 | 108.9° | 109.2° |
| C15 | C16 | C17 | 113.0° | 109.2° |
| C16 | C15 | H15 | 112.7° | 109.5° |
| C15 | C16 | H16 | 108.6° | 109.5° |
| C15 | C16 | H16A | 108.6° | 109.5° |
| C15 | C19 | C18 | 114.4° | 109.3° |
| C19 | C15 | H15 | 112.5° | 109.6° |
| C15 | C19 | H19 | 108.2° | 109.5° |
| C15 | C19 | H19A | 108.2° | 109.5° |
| C17 | C16 | H16 | 108.6° | 109.5° |
| C17 | C16 | H16A | 108.6° | 109.5° |
| C16 | C17 | H17 | 110.4° | 109.4° |
| C16 | C17 | H17A | 110.4° | 109.4° |
| C19 | C18 | H18 | 109.4° | 109.5° |
| C19 | C18 | H18A | 109.4° | 109.4° |
| C18 | C19 | H19 | 108.2° | 109.5° |
| C18 | C19 | H19A | 108.2° | 109.5° |
| H | C | HA | 109.5° | 109.5° |
| H | C | HB | 109.5° | 109.5° |
| HA | C | HB | 109.5° | 109.4° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.6° |
| H17 | C17 | H17A | 109.5° | 109.4° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H19 | C19 | H19A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 163.0° | 0.0° |
| C | O | C1 | C20 | 20.2° | 179.7° |
| O | C | H | HA | 120.0° | 120.0° |
| O | C | H | HB | 120.0° | 120.0° |
| O | C | HA | HB | 120.0° | 119.9° |
| N | C7 | N1 | C6 | 179.5° | 180.0° |
| N | C7 | N1 | C8 | 0.7° | 0.0° |
| N | C7 | C6 | C5 | 95.0° | 0.0° |
| N | C7 | N1 | HN1 | 179.3° | 180.0° |
| N | C7 | C6 | H6 | 145.1° | 120.0° |
| N | C7 | C6 | H6A | 25.0° | 120.0° |
| O | C1 | C2 | C20 | 176.7° | 179.6° |
| O | C1 | C2 | C3 | 179.7° | 180.0° |
| O | C1 | C20 | C5 | 178.5° | 179.7° |
| C1 | O | C | H | 180.0° | 60.0° |
| C1 | O | C | HA | 60.0° | 60.0° |
| C1 | O | C | HB | 60.0° | 180.0° |
| O | C1 | C2 | H2 | 0.4° | 0.1° |
| O | C1 | C20 | H20 | 1.5° | 0.0° |
| CL | C11 | C10 | C9 | 177.0° | 180.0° |
| CL | C11 | C10 | C12 | 178.6° | 180.0° |
| CL | C11 | C12 | C13 | 176.6° | 179.9° |
| CL | C11 | C10 | H10 | 3.0° | 0.0° |
| CL | C11 | C12 | H12 | 3.3° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 4.3° | 0.0° |
| C2 | C1 | C20 | C5 | 1.9° | 0.7° |
| C1 | C2 | C3 | H3 | 175.7° | 179.9° |
| C2 | C1 | C20 | H20 | 178.1° | 179.6° |
| C20 | C1 | C2 | C3 | 3.6° | 0.4° |
| C1 | C20 | C5 | C4 | 0.6° | 0.7° |
| C1 | C20 | C5 | C6 | 179.8° | 179.7° |
| C1 | C20 | C5 | H20 | 180.0° | 179.7° |
| C20 | C1 | C2 | H2 | 176.4° | 179.7° |
| C7 | N1 | C8 | HN1 | 180.0° | 180.0° |
| C7 | N1 | C8 | O1 | 7.8° | 0.0° |
| N1 | C7 | C6 | C5 | 84.6° | 180.0° |
| C7 | N1 | C8 | C9 | 167.8° | 180.0° |
| N1 | C7 | N | HN | 179.6° | 180.0° |
| N1 | C7 | C6 | H6 | 35.4° | 60.0° |
| N1 | C7 | C6 | H6A | 155.4° | 60.0° |
| N1 | C8 | O1 | C9 | 175.7° | 180.0° |
| C8 | N1 | C7 | C6 | 178.8° | 180.0° |
| N1 | C8 | C9 | C10 | 22.9° | 0.0° |
| N1 | C8 | C9 | C14 | 160.6° | 179.7° |
| O1 | C8 | C9 | C10 | 152.9° | 180.0° |
| O1 | C8 | C9 | C14 | 23.6° | 0.3° |
| O1 | C8 | N1 | HN1 | 172.2° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 3.2° | 0.0° |
| C2 | C3 | C4 | H4 | 176.8° | 180.0° |
| C17 | N2 | C18 | HN2 | 120.4° | 124.1° |
| N2 | C17 | C16 | C15 | 62.7° | 59.2° |
| N2 | C17 | C16 | H17 | 119.4° | 120.1° |
| N2 | C17 | C16 | H17A | 119.4° | 120.0° |
| C17 | N2 | C18 | C19 | 58.1° | 61.7° |
| N2 | C17 | C16 | H16 | 176.7° | 60.7° |
| N2 | C17 | C16 | H16A | 57.8° | 179.1° |
| N2 | C17 | H17 | H17A | 121.7° | 120.0° |
| C17 | N2 | C18 | H18 | 61.9° | 178.2° |
| C17 | N2 | C18 | H18A | 178.2° | 58.3° |
| N2 | C18 | C19 | C15 | 50.2° | 59.2° |
| C18 | N2 | C17 | C16 | 62.2° | 61.8° |
| N2 | C18 | C19 | H18 | 120.0° | 120.0° |
| N2 | C18 | C19 | H18A | 120.0° | 120.0° |
| C18 | N2 | C17 | H17 | 178.4° | 58.3° |
| C18 | N2 | C17 | H17A | 57.2° | 178.2° |
| N2 | C18 | H18 | H18A | 119.8° | 120.0° |
| N2 | C18 | C19 | H19 | 70.5° | 179.1° |
| N2 | C18 | C19 | H19A | 170.9° | 60.8° |
| O2 | C14 | C9 | C8 | 6.5° | 0.0° |
| O2 | C14 | C9 | C10 | 177.0° | 179.7° |
| O2 | C14 | C9 | C13 | 174.6° | 179.7° |
| O2 | C14 | C13 | C12 | 177.2° | 179.7° |
| C14 | O2 | C15 | C16 | 132.9° | 155.3° |
| C14 | O2 | C15 | C19 | 112.7° | 85.0° |
| O2 | C14 | C13 | H13 | 2.8° | 0.1° |
| C14 | O2 | C15 | H15 | 8.4° | 35.2° |
| C15 | O2 | C14 | C9 | 152.8° | 174.3° |
| C15 | O2 | C14 | C13 | 22.1° | 5.4° |
| O2 | C15 | C16 | C19 | 109.9° | 119.9° |
| O2 | C15 | C16 | H15 | 124.5° | 120.1° |
| O2 | C15 | C19 | H15 | 121.3° | 120.2° |
| O2 | C15 | C16 | C17 | 54.2° | 177.6° |
| O2 | C15 | C19 | C18 | 63.1° | 177.6° |
| O2 | C15 | C16 | H16 | 66.3° | 57.7° |
| O2 | C15 | C16 | H16A | 174.7° | 62.5° |
| O2 | C15 | C19 | H19 | 176.1° | 62.5° |
| O2 | C15 | C19 | H19A | 57.6° | 57.6° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.2° | 180.0° |
| C3 | C4 | C5 | C20 | 1.2° | 0.3° |
| C4 | C3 | C2 | H2 | 175.7° | 179.9° |
| C4 | C5 | C6 | C20 | 179.6° | 179.7° |
| C4 | C5 | C6 | C7 | 61.4° | 90.0° |
| C5 | C4 | C3 | H3 | 176.8° | 179.9° |
| C4 | C5 | C6 | H6 | 178.6° | 150.0° |
| C4 | C5 | C6 | H6A | 58.5° | 30.0° |
| C4 | C5 | C20 | H20 | 179.4° | 179.7° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.0° | 120.0° |
| C6 | C5 | C4 | H4 | 0.8° | 0.0° |
| C5 | C6 | H6 | H6A | 120.1° | 120.0° |
| C6 | C5 | C20 | H20 | 0.2° | 0.0° |
| C20 | C5 | C6 | C7 | 118.2° | 89.7° |
| C20 | C5 | C4 | H4 | 178.8° | 179.7° |
| C20 | C5 | C6 | H6 | 1.8° | 30.3° |
| C20 | C5 | C6 | H6A | 121.9° | 150.3° |
| C6 | C7 | N | HN | 0.0° | 0.0° |
| C6 | C7 | N1 | HN1 | 1.2° | 0.0° |
| C7 | C6 | H6 | H6A | 120.0° | 120.0° |
| C8 | C9 | C10 | C14 | 176.8° | 179.7° |
| C8 | C9 | C10 | C11 | 178.3° | 180.0° |
| C8 | C9 | C14 | C13 | 178.9° | 179.7° |
| C9 | C8 | N1 | HN1 | 12.2° | 0.0° |
| C8 | C9 | C10 | H10 | 1.7° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.5° | 0.0° |
| C10 | C9 | C14 | C13 | 2.4° | 0.6° |
| C14 | C9 | C10 | C11 | 1.6° | 0.3° |
| C9 | C14 | C13 | C12 | 2.7° | 0.6° |
| C14 | C9 | C10 | H10 | 178.4° | 179.8° |
| C9 | C14 | C13 | H13 | 177.3° | 179.8° |
| C10 | C11 | C12 | C13 | 2.0° | 0.0° |
| C10 | C11 | C12 | H12 | 178.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 2.4° | 0.3° |
| C12 | C11 | C10 | H10 | 178.5° | 179.9° |
| C11 | C12 | C13 | H13 | 177.6° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.6° |
| C14 | C13 | C12 | H12 | 177.6° | 179.7° |
| C16 | C15 | C19 | H15 | 125.7° | 120.0° |
| C15 | C16 | C17 | H16 | 120.5° | 119.9° |
| C15 | C16 | C17 | H16A | 120.5° | 119.9° |
| C16 | C15 | C19 | C18 | 49.9° | 57.7° |
| C15 | C16 | H16 | H16A | 118.4° | 120.1° |
| C15 | C16 | C17 | H17 | 177.8° | 60.9° |
| C15 | C16 | C17 | H17A | 56.7° | 179.2° |
| C16 | C15 | C19 | H19 | 70.8° | 177.6° |
| C16 | C15 | C19 | H19A | 170.7° | 62.3° |
| C19 | C15 | C16 | C17 | 55.7° | 57.6° |
| C15 | C19 | C18 | H19 | 120.7° | 120.0° |
| C15 | C19 | C18 | H19A | 120.7° | 120.0° |
| C19 | C15 | C16 | H16 | 176.3° | 62.3° |
| C19 | C15 | C16 | H16A | 64.8° | 177.6° |
| C15 | C19 | C18 | H18 | 69.8° | 179.2° |
| C15 | C19 | C18 | H18A | 170.2° | 60.8° |
| C15 | C19 | H19 | H19A | 117.7° | 120.1° |
| C16 | C17 | N2 | HN2 | 177.4° | 62.4° |
| C17 | C16 | C15 | H15 | 178.7° | 62.4° |
| C17 | C16 | H16 | H16A | 118.4° | 120.1° |
| C16 | C17 | H17 | H17A | 121.7° | 119.9° |
| C19 | C18 | N2 | HN2 | 178.6° | 62.4° |
| C18 | C19 | C15 | H15 | 175.6° | 62.3° |
| C19 | C18 | H18 | H18A | 119.9° | 120.0° |
| C18 | C19 | H19 | H19A | 117.8° | 120.0° |
| H | C | HA | HB | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 4.3° | 0.0° |
| HN2 | N2 | C17 | H17 | 58.0° | 177.6° |
| HN2 | N2 | C17 | H17A | 63.2° | 57.6° |
| HN2 | N2 | C18 | H18 | 58.5° | 57.7° |
| HN2 | N2 | C18 | H18A | 61.4° | 177.6° |
| H3 | C3 | C4 | H4 | 3.2° | 0.1° |
| H12 | C12 | C13 | H13 | 2.4° | 0.1° |
| H15 | C15 | C16 | H16 | 58.2° | 177.7° |
| H15 | C15 | C16 | H16A | 60.8° | 57.6° |
| H15 | C15 | C19 | H19 | 54.8° | 57.7° |
| H15 | C15 | C19 | H19A | 63.7° | 177.7° |
| H16 | C16 | C17 | H17 | 57.3° | 179.2° |
| H16 | C16 | C17 | H17A | 63.9° | 59.3° |
| H16A | C16 | C17 | H17 | 61.6° | 59.1° |
| H16A | C16 | C17 | H17A | 177.2° | 60.8° |
| H18 | C18 | C19 | H19 | 169.4° | 60.9° |
| H18 | C18 | C19 | H19A | 50.9° | 59.2° |
| H18A | C18 | C19 | H19 | 49.5° | 59.1° |
| H18A | C18 | C19 | H19A | 69.0° | 179.2° |
