2UT
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 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| O | C | doub | 1.22Å | 1.21Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C1 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C | N | sing | 1.35Å | 1.32Å | |
| C18 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.48Å | |
| C2 | O1 | sing | 1.35Å | 1.38Å | |
| O1 | C3 | sing | 1.35Å | 1.39Å | |
| C17 | O4 | doub | 1.22Å | 1.23Å | |
| C17 | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | doub | 1.36Å | 1.34Å | |
| C4 | C5 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | O3 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| O3 | C12 | sing | 1.43Å | 1.42Å | |
| C8 | O2 | sing | 1.36Å | 1.37Å | |
| C8 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| O2 | C9 | sing | 1.43Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C19 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 120.7° | 120.3° |
| C20 | C21 | C1 | 120.4° | 120.5° |
| C21 | C20 | H2 | 119.7° | 119.8° |
| C20 | C21 | H3 | 119.8° | 119.8° |
| C20 | C19 | C18 | 119.7° | 120.0° |
| C20 | C19 | H1 | 120.1° | 120.0° |
| C19 | C20 | H2 | 119.7° | 119.8° |
| C21 | C1 | C | 119.8° | 120.0° |
| C21 | C1 | C2 | 118.4° | 119.9° |
| C1 | C21 | H3 | 119.8° | 119.7° |
| O | C | C1 | 119.8° | 120.0° |
| O | C | N | 122.3° | 120.0° |
| C19 | C18 | C2 | 119.2° | 120.5° |
| C19 | C18 | C17 | 131.2° | 133.2° |
| C18 | C19 | H1 | 120.2° | 120.0° |
| C | C1 | C2 | 121.9° | 120.1° |
| C1 | C | N | 117.9° | 120.0° |
| C1 | C2 | C18 | 121.7° | 118.8° |
| C1 | C2 | O1 | 127.7° | 131.5° |
| C | N | H4 | 120.0° | 120.0° |
| C | N | H5 | 120.0° | 120.0° |
| C2 | C18 | C17 | 109.6° | 106.3° |
| C18 | C2 | O1 | 110.6° | 109.7° |
| C18 | C17 | O4 | 127.0° | 127.8° |
| C18 | C17 | C3 | 100.7° | 104.4° |
| C2 | O1 | C3 | 107.2° | 111.9° |
| O1 | C3 | C17 | 111.8° | 107.5° |
| O1 | C3 | C4 | 112.7° | 126.3° |
| O4 | C17 | C3 | 132.3° | 127.8° |
| C17 | C3 | C4 | 135.4° | 126.2° |
| C3 | C4 | C5 | 130.4° | 119.9° |
| C3 | C4 | H6 | 114.8° | 120.1° |
| C4 | C5 | C6 | 124.0° | 120.1° |
| C4 | C5 | C16 | 118.2° | 120.2° |
| C5 | C4 | H6 | 114.8° | 120.0° |
| C5 | C6 | C7 | 121.4° | 119.8° |
| C6 | C5 | C16 | 117.6° | 119.8° |
| C5 | C6 | H10 | 119.3° | 120.1° |
| C6 | C7 | C8 | 119.7° | 120.2° |
| C6 | C7 | H9 | 120.2° | 119.9° |
| C7 | C6 | H10 | 119.3° | 120.0° |
| C5 | C16 | C15 | 121.4° | 119.9° |
| C5 | C16 | H7 | 119.3° | 120.1° |
| C7 | C8 | O2 | 116.2° | 119.9° |
| C7 | C8 | C15 | 119.9° | 120.2° |
| C8 | C7 | H9 | 120.1° | 119.9° |
| O3 | C13 | C14 | 111.5° | 109.3° |
| C13 | O3 | C12 | 109.7° | 113.7° |
| O3 | C13 | H18 | 109.0° | 109.6° |
| O3 | C13 | H19 | 109.0° | 109.5° |
| C13 | C14 | N1 | 110.1° | 109.2° |
| C13 | C14 | H16 | 109.3° | 109.6° |
| C13 | C14 | H17 | 109.3° | 109.6° |
| C14 | C13 | H18 | 109.0° | 109.5° |
| C14 | C13 | H19 | 109.0° | 109.5° |
| O3 | C12 | C11 | 111.7° | 109.3° |
| O3 | C12 | H20 | 108.9° | 109.5° |
| O3 | C12 | H21 | 108.9° | 109.5° |
| O2 | C8 | C15 | 123.7° | 119.9° |
| C8 | O2 | C9 | 118.8° | 117.0° |
| C8 | C15 | C16 | 119.9° | 120.2° |
| C8 | C15 | H8 | 120.0° | 119.9° |
| C15 | C16 | H7 | 119.3° | 120.1° |
| C16 | C15 | H8 | 120.1° | 120.0° |
| C14 | N1 | C11 | 109.0° | 110.7° |
| C14 | N1 | C10 | 111.7° | 111.0° |
| N1 | C14 | H16 | 109.3° | 109.5° |
| N1 | C14 | H17 | 109.3° | 109.5° |
| O2 | C9 | C10 | 108.2° | 109.5° |
| O2 | C9 | H11 | 109.8° | 109.4° |
| O2 | C9 | H12 | 109.8° | 109.5° |
| C12 | C11 | N1 | 110.2° | 109.3° |
| C11 | C12 | H20 | 108.9° | 109.5° |
| C11 | C12 | H21 | 108.9° | 109.5° |
| C12 | C11 | H22 | 109.3° | 109.5° |
| C12 | C11 | H23 | 109.3° | 109.5° |
| C11 | N1 | C10 | 111.2° | 111.0° |
| N1 | C11 | H22 | 109.3° | 109.5° |
| N1 | C11 | H23 | 109.3° | 109.5° |
| N1 | C10 | C9 | 113.6° | 109.4° |
| N1 | C10 | H13 | 108.4° | 109.5° |
| N1 | C10 | H14 | 108.4° | 109.5° |
| C10 | C9 | H11 | 109.8° | 109.5° |
| C10 | C9 | H12 | 109.8° | 109.5° |
| C9 | C10 | H13 | 108.4° | 109.4° |
| C9 | C10 | H14 | 108.4° | 109.4° |
| H4 | N | H5 | 120.0° | 120.0° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.6° |
| H22 | C11 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H2 | 180.0° | 179.9° |
| C20 | C21 | C1 | H3 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 1.2° | 0.1° |
| C20 | C21 | C1 | C | 178.8° | 180.0° |
| C20 | C21 | C1 | C2 | 0.3° | 0.0° |
| C21 | C20 | C19 | H1 | 178.7° | 180.0° |
| C19 | C20 | C21 | C1 | 1.0° | 0.0° |
| C20 | C19 | C18 | H1 | 180.0° | 180.0° |
| C20 | C19 | C18 | C2 | 0.8° | 0.0° |
| C20 | C19 | C18 | C17 | 176.7° | 179.9° |
| C19 | C20 | C21 | H3 | 179.0° | 180.0° |
| C21 | C1 | C | O | 33.4° | 180.0° |
| C21 | C1 | C | C2 | 179.0° | 180.0° |
| C21 | C1 | C | N | 146.3° | 0.1° |
| C21 | C1 | C2 | C18 | 0.2° | 0.0° |
| C21 | C1 | C2 | O1 | 177.4° | 179.9° |
| C1 | C21 | C20 | H2 | 179.0° | 179.9° |
| O | C | C1 | N | 179.7° | 180.0° |
| O | C | C1 | C2 | 147.6° | 0.0° |
| O | C | N | H4 | 0.0° | 180.0° |
| O | C | N | H5 | 180.0° | 0.1° |
| C19 | C18 | C2 | C1 | 0.1° | 0.0° |
| C19 | C18 | C2 | C17 | 178.0° | 180.0° |
| C19 | C18 | C2 | O1 | 178.0° | 179.9° |
| C19 | C18 | C17 | O4 | 3.0° | 0.1° |
| C19 | C18 | C17 | C3 | 177.2° | 179.8° |
| C18 | C19 | C20 | H2 | 178.7° | 179.9° |
| C | C1 | C2 | C18 | 179.2° | 180.0° |
| C | C1 | C2 | O1 | 1.6° | 0.1° |
| C | C1 | C21 | H3 | 1.2° | 0.0° |
| C1 | C | N | H4 | 179.7° | 0.1° |
| C1 | C | N | H5 | 0.2° | 180.0° |
| C2 | C1 | C | N | 32.7° | 179.9° |
| C1 | C2 | C18 | O1 | 178.0° | 180.0° |
| C1 | C2 | C18 | C17 | 177.9° | 180.0° |
| C1 | C2 | O1 | C3 | 177.2° | 179.7° |
| C2 | C1 | C21 | H3 | 179.7° | 180.0° |
| C | N | H4 | H5 | 180.0° | 179.9° |
| C18 | C2 | O1 | C3 | 0.6° | 0.3° |
| C2 | C18 | C17 | O4 | 179.3° | 180.0° |
| C2 | C18 | C17 | C3 | 0.5° | 0.3° |
| C2 | C18 | C19 | H1 | 179.2° | 180.0° |
| C17 | C18 | C2 | O1 | 0.1° | 0.0° |
| C18 | C17 | C3 | O1 | 0.9° | 0.5° |
| C18 | C17 | O4 | C3 | 179.8° | 179.6° |
| C18 | C17 | C3 | C4 | 175.3° | 179.7° |
| C17 | C18 | C19 | H1 | 3.3° | 0.1° |
| C2 | O1 | C3 | C17 | 1.0° | 0.5° |
| C2 | O1 | C3 | C4 | 176.1° | 179.7° |
| O1 | C3 | C17 | O4 | 178.9° | 179.8° |
| O1 | C3 | C17 | C4 | 176.2° | 179.8° |
| O1 | C3 | C4 | C5 | 4.7° | 5.0° |
| O1 | C3 | C4 | H6 | 175.3° | 175.0° |
| O4 | C17 | C3 | C4 | 4.9° | 0.0° |
| C17 | C3 | C4 | C5 | 179.1° | 174.8° |
| C17 | C3 | C4 | H6 | 0.8° | 5.2° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 26.3° | 174.2° |
| C3 | C4 | C5 | C16 | 149.8° | 6.2° |
| C4 | C5 | C6 | C16 | 176.1° | 179.7° |
| C4 | C5 | C6 | C7 | 173.2° | 179.7° |
| C4 | C5 | C16 | C15 | 174.2° | 179.9° |
| C4 | C5 | C16 | H7 | 5.8° | 0.0° |
| C4 | C5 | C6 | H10 | 6.8° | 0.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 0.9° | 0.6° |
| C6 | C5 | C16 | C15 | 2.2° | 0.3° |
| C6 | C5 | C4 | H6 | 153.7° | 5.9° |
| C6 | C5 | C16 | H7 | 177.8° | 179.7° |
| C5 | C6 | C7 | H9 | 179.1° | 179.6° |
| C7 | C6 | C5 | C16 | 2.9° | 0.6° |
| C6 | C7 | C8 | H9 | 180.0° | 179.8° |
| C6 | C7 | C8 | O2 | 173.9° | 179.7° |
| C6 | C7 | C8 | C15 | 1.9° | 0.2° |
| C5 | C16 | C15 | C8 | 0.6° | 0.1° |
| C5 | C16 | C15 | H7 | 180.0° | 179.9° |
| C16 | C5 | C4 | H6 | 30.2° | 173.8° |
| C5 | C16 | C15 | H8 | 179.4° | 179.9° |
| C16 | C5 | C6 | H10 | 177.1° | 179.7° |
| C7 | C8 | O2 | C15 | 175.6° | 180.0° |
| C7 | C8 | C15 | C16 | 2.6° | 0.1° |
| C7 | C8 | O2 | C9 | 173.4° | 0.0° |
| C7 | C8 | C15 | H8 | 177.4° | 180.0° |
| C8 | C7 | C6 | H10 | 179.0° | 179.7° |
| O3 | C13 | C14 | H18 | 120.3° | 120.0° |
| O3 | C13 | C14 | H19 | 120.3° | 119.9° |
| O3 | C13 | C14 | N1 | 58.5° | 56.9° |
| C13 | O3 | C12 | C11 | 58.3° | 58.7° |
| O3 | C13 | C14 | H16 | 61.6° | 176.8° |
| O3 | C13 | C14 | H17 | 178.7° | 63.0° |
| O3 | C13 | H18 | H19 | 119.1° | 120.1° |
| C13 | O3 | C12 | H20 | 62.1° | 61.2° |
| C13 | O3 | C12 | H21 | 178.6° | 178.6° |
| C14 | C13 | O3 | C12 | 58.4° | 58.7° |
| C13 | C14 | N1 | H16 | 120.1° | 120.0° |
| C13 | C14 | N1 | H17 | 120.1° | 120.0° |
| C13 | C14 | N1 | C11 | 56.7° | 58.6° |
| C13 | C14 | N1 | C10 | 180.0° | 177.6° |
| C13 | C14 | H16 | H17 | 119.7° | 120.2° |
| C14 | C13 | H18 | H19 | 119.1° | 120.0° |
| O3 | C12 | C11 | H20 | 120.3° | 119.9° |
| O3 | C12 | C11 | H21 | 120.4° | 120.0° |
| O3 | C12 | C11 | N1 | 58.1° | 56.8° |
| C12 | O3 | C13 | H18 | 178.7° | 61.3° |
| C12 | O3 | C13 | H19 | 61.9° | 178.6° |
| O3 | C12 | H20 | H21 | 119.0° | 120.1° |
| O3 | C12 | C11 | H22 | 178.2° | 63.1° |
| O3 | C12 | C11 | H23 | 62.0° | 176.8° |
| O2 | C8 | C15 | C16 | 172.8° | 179.9° |
| C8 | O2 | C9 | C10 | 179.2° | 180.0° |
| O2 | C8 | C15 | H8 | 7.2° | 0.1° |
| O2 | C8 | C7 | H9 | 6.1° | 0.1° |
| C8 | O2 | C9 | H11 | 60.9° | 60.1° |
| C8 | O2 | C9 | H12 | 59.4° | 60.0° |
| C8 | C15 | C16 | H8 | 180.0° | 179.9° |
| C15 | C8 | O2 | C9 | 2.2° | 180.0° |
| C8 | C15 | C16 | H7 | 179.5° | 180.0° |
| C15 | C8 | C7 | H9 | 178.1° | 180.0° |
| C14 | N1 | C11 | C12 | 56.3° | 58.6° |
| C14 | N1 | C11 | C10 | 123.6° | 123.8° |
| C14 | N1 | C10 | C9 | 96.9° | 66.4° |
| C14 | N1 | C10 | H13 | 142.5° | 53.6° |
| C14 | N1 | C10 | H14 | 23.7° | 173.7° |
| N1 | C14 | H16 | H17 | 119.7° | 120.1° |
| N1 | C14 | C13 | H18 | 178.8° | 63.1° |
| N1 | C14 | C13 | H19 | 61.8° | 176.8° |
| C14 | N1 | C11 | H22 | 176.5° | 61.3° |
| C14 | N1 | C11 | H23 | 63.8° | 178.6° |
| O2 | C9 | C10 | N1 | 60.4° | 65.0° |
| O2 | C9 | C10 | H11 | 119.8° | 120.0° |
| O2 | C9 | C10 | H12 | 119.8° | 120.1° |
| O2 | C9 | H11 | H12 | 120.6° | 120.1° |
| O2 | C9 | C10 | H13 | 179.0° | 175.0° |
| O2 | C9 | C10 | H14 | 60.2° | 55.0° |
| C12 | C11 | N1 | H22 | 120.1° | 120.0° |
| C12 | C11 | N1 | H23 | 120.1° | 119.9° |
| C12 | C11 | N1 | C10 | 179.9° | 177.6° |
| C11 | C12 | H20 | H21 | 119.0° | 120.1° |
| C12 | C11 | H22 | H23 | 119.7° | 120.1° |
| C11 | N1 | C10 | C9 | 141.1° | 170.0° |
| C11 | N1 | C10 | H13 | 20.5° | 70.0° |
| C11 | N1 | C10 | H14 | 98.3° | 50.1° |
| C11 | N1 | C14 | H16 | 63.5° | 178.6° |
| C11 | N1 | C14 | H17 | 176.8° | 61.3° |
| N1 | C11 | C12 | H20 | 62.2° | 63.0° |
| N1 | C11 | C12 | H21 | 178.4° | 176.8° |
| N1 | C11 | H22 | H23 | 119.7° | 120.1° |
| N1 | C10 | C9 | H13 | 120.6° | 120.0° |
| N1 | C10 | C9 | H14 | 120.6° | 120.0° |
| N1 | C10 | C9 | H11 | 179.8° | 55.0° |
| N1 | C10 | C9 | H12 | 59.4° | 175.0° |
| N1 | C10 | H13 | H14 | 118.1° | 120.1° |
| C10 | N1 | C14 | H16 | 59.9° | 57.7° |
| C10 | N1 | C14 | H17 | 59.9° | 62.4° |
| C10 | N1 | C11 | H22 | 59.9° | 62.4° |
| C10 | N1 | C11 | H23 | 59.8° | 57.7° |
| C10 | C9 | H11 | H12 | 120.6° | 120.0° |
| C9 | C10 | H13 | H14 | 118.1° | 120.0° |
| H1 | C19 | C20 | H2 | 1.3° | 0.1° |
| H2 | C20 | C21 | H3 | 1.0° | 0.1° |
| H7 | C16 | C15 | H8 | 0.6° | 0.1° |
| H9 | C7 | C6 | H10 | 1.0° | 0.1° |
| H11 | C9 | C10 | H13 | 59.1° | 65.0° |
| H11 | C9 | C10 | H14 | 59.6° | 175.0° |
| H12 | C9 | C10 | H13 | 61.2° | 55.0° |
| H12 | C9 | C10 | H14 | 180.0° | 65.0° |
| H16 | C14 | C13 | H18 | 58.7° | 56.8° |
| H16 | C14 | C13 | H19 | 178.1° | 63.3° |
| H17 | C14 | C13 | H18 | 61.0° | 176.9° |
| H17 | C14 | C13 | H19 | 58.4° | 56.9° |
| H20 | C12 | C11 | H22 | 57.9° | 177.0° |
| H20 | C12 | C11 | H23 | 177.6° | 56.9° |
| H21 | C12 | C11 | H22 | 61.5° | 56.9° |
| H21 | C12 | C11 | H23 | 58.3° | 63.2° |
