X8T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C19 | sing | 1.36Å | 1.37Å | |
| N3 | C | sing | 1.35Å | 1.40Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C19 | C5 | doub | 1.36Å | 1.36Å | |
| C18 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C18 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.41Å | 1.42Å | |
| C17 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C5 | C2 | sing | 1.47Å | 1.45Å | |
| O1 | C10 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.50Å | |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C12 | sing | 1.40Å | 1.38Å | |
| C10 | N1 | sing | 1.35Å | 1.35Å | |
| N | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C11 | sing | 1.40Å | 1.41Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| N | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | N3 | C19 | 120.1° | 118.8° |
| C20 | N3 | C | 116.8° | 118.8° |
| N3 | C20 | H15 | 109.5° | 109.5° |
| N3 | C20 | H16 | 109.5° | 109.4° |
| N3 | C20 | H17 | 109.5° | 109.5° |
| C19 | N3 | C | 123.1° | 122.4° |
| N3 | C19 | C5 | 123.3° | 121.0° |
| N3 | C19 | H14 | 118.4° | 119.5° |
| N3 | C | O | 120.0° | 119.7° |
| N3 | C | C1 | 114.9° | 120.6° |
| O | C | C1 | 125.1° | 119.7° |
| C19 | C5 | C6 | 119.9° | 120.7° |
| C19 | C5 | C2 | 116.8° | 118.6° |
| C5 | C19 | H14 | 118.4° | 119.5° |
| C17 | C18 | C6 | 120.8° | 120.1° |
| C18 | C17 | C9 | 120.8° | 119.9° |
| C18 | C17 | H12 | 119.6° | 120.1° |
| C17 | C18 | H13 | 119.6° | 120.0° |
| C18 | C6 | C5 | 120.3° | 120.0° |
| C18 | C6 | C7 | 118.4° | 120.0° |
| C6 | C18 | H13 | 119.6° | 120.0° |
| C | C1 | C2 | 122.9° | 118.9° |
| C | C1 | N | 130.2° | 134.1° |
| C17 | C9 | C10 | 118.5° | 120.0° |
| C17 | C9 | C8 | 118.5° | 120.0° |
| C9 | C17 | H12 | 119.6° | 120.0° |
| C6 | C5 | C2 | 123.2° | 120.7° |
| C5 | C6 | C7 | 121.2° | 119.9° |
| C5 | C2 | C1 | 119.0° | 118.6° |
| C5 | C2 | C3 | 133.5° | 134.5° |
| O1 | C10 | C9 | 120.9° | 120.0° |
| O1 | C10 | N1 | 123.0° | 119.9° |
| C6 | C7 | C8 | 120.8° | 120.0° |
| C6 | C7 | H3 | 119.6° | 120.1° |
| C2 | C1 | N | 106.9° | 107.0° |
| C1 | C2 | C3 | 107.3° | 107.0° |
| C1 | N | C4 | 109.9° | 108.9° |
| C1 | N | H18 | 125.1° | 125.5° |
| C2 | C3 | C4 | 107.0° | 107.7° |
| C2 | C3 | H1 | 126.5° | 126.2° |
| C10 | C9 | C8 | 123.0° | 120.0° |
| C9 | C10 | N1 | 116.0° | 120.0° |
| C9 | C8 | C7 | 120.7° | 120.0° |
| C9 | C8 | H4 | 119.7° | 120.0° |
| N2 | C12 | C13 | 120.7° | 120.1° |
| N2 | C12 | C11 | 121.0° | 120.1° |
| C12 | N2 | H10 | 109.5° | 120.0° |
| C12 | N2 | H11 | 109.5° | 120.0° |
| C10 | N1 | C11 | 125.3° | 120.0° |
| C10 | N1 | H8 | 117.3° | 120.0° |
| N | C4 | C3 | 108.9° | 109.4° |
| N | C4 | H2 | 125.6° | 125.3° |
| C4 | N | H18 | 125.1° | 125.6° |
| C4 | C3 | H1 | 126.5° | 126.1° |
| C3 | C4 | H2 | 125.6° | 125.3° |
| C8 | C7 | H3 | 119.6° | 119.9° |
| C7 | C8 | H4 | 119.7° | 120.1° |
| C13 | C12 | C11 | 118.3° | 119.8° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C12 | C13 | H5 | 119.5° | 120.0° |
| C12 | C11 | N1 | 119.3° | 120.1° |
| C12 | C11 | C16 | 120.3° | 119.8° |
| N1 | C11 | C16 | 120.4° | 120.1° |
| C11 | N1 | H8 | 117.4° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.2° |
| C14 | C13 | H5 | 119.5° | 120.0° |
| C13 | C14 | H6 | 119.9° | 119.9° |
| C11 | C16 | C15 | 120.0° | 120.0° |
| C11 | C16 | H9 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.2° |
| C15 | C14 | H6 | 119.9° | 119.9° |
| C14 | C15 | H7 | 119.8° | 119.9° |
| C16 | C15 | H7 | 119.8° | 119.9° |
| C15 | C16 | H9 | 120.0° | 120.0° |
| H10 | N2 | H11 | 109.5° | 120.0° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H15 | C20 | H17 | 109.4° | 109.6° |
| H16 | C20 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | N3 | C19 | C | 179.3° | 179.7° |
| C20 | N3 | C | O | 0.1° | 0.2° |
| C20 | N3 | C19 | C5 | 179.9° | 180.0° |
| C20 | N3 | C | C1 | 179.2° | 179.8° |
| C20 | N3 | C19 | H14 | 0.1° | 0.3° |
| N3 | C20 | H15 | H16 | 120.0° | 120.0° |
| N3 | C20 | H15 | H17 | 120.0° | 120.1° |
| N3 | C20 | H16 | H17 | 120.0° | 120.0° |
| C19 | N3 | C | O | 179.2° | 180.0° |
| N3 | C19 | C5 | H14 | 180.0° | 179.7° |
| C19 | N3 | C | C1 | 0.1° | 0.5° |
| N3 | C19 | C5 | C6 | 179.9° | 180.0° |
| N3 | C19 | C5 | C2 | 0.7° | 0.1° |
| C19 | N3 | C20 | H15 | 180.0° | 90.0° |
| C19 | N3 | C20 | H16 | 60.0° | 150.0° |
| C19 | N3 | C20 | H17 | 60.0° | 30.1° |
| N3 | C | O | C1 | 179.1° | 179.5° |
| C | N3 | C19 | C5 | 0.6° | 0.3° |
| N3 | C | C1 | C2 | 2.1° | 0.5° |
| N3 | C | C1 | N | 176.6° | 179.8° |
| C | N3 | C19 | H14 | 179.4° | 180.0° |
| C | N3 | C20 | H15 | 0.7° | 89.7° |
| C | N3 | C20 | H16 | 119.3° | 30.3° |
| C | N3 | C20 | H17 | 120.6° | 150.2° |
| O | C | C1 | C2 | 178.7° | 180.0° |
| O | C | C1 | N | 2.5° | 0.3° |
| C19 | C5 | C6 | C18 | 32.6° | 115.2° |
| C19 | C5 | C6 | C2 | 179.2° | 179.9° |
| C19 | C5 | C6 | C7 | 147.8° | 65.0° |
| C19 | C5 | C2 | C1 | 2.7° | 0.1° |
| C19 | C5 | C2 | C3 | 176.3° | 179.9° |
| C17 | C18 | C6 | H13 | 180.0° | 179.5° |
| C18 | C17 | C9 | H12 | 180.0° | 179.7° |
| C17 | C18 | C6 | C5 | 179.1° | 179.7° |
| C17 | C18 | C6 | C7 | 0.5° | 0.6° |
| C18 | C17 | C9 | C10 | 179.2° | 179.7° |
| C18 | C17 | C9 | C8 | 0.7° | 0.3° |
| C6 | C18 | C17 | C9 | 0.1° | 0.6° |
| C18 | C6 | C5 | C7 | 179.6° | 179.7° |
| C18 | C6 | C5 | C2 | 146.6° | 64.7° |
| C18 | C6 | C7 | C8 | 0.6° | 0.3° |
| C18 | C6 | C7 | H3 | 179.4° | 179.8° |
| C6 | C18 | C17 | H12 | 179.9° | 179.7° |
| C | C1 | C2 | C5 | 3.5° | 0.3° |
| C | C1 | C2 | N | 179.0° | 179.8° |
| C | C1 | C2 | C3 | 178.7° | 179.8° |
| C | C1 | N | C4 | 178.5° | 179.8° |
| C | C1 | N | H18 | 1.5° | 0.3° |
| C17 | C9 | C10 | O1 | 4.5° | 180.0° |
| C17 | C9 | C10 | C8 | 179.9° | 180.0° |
| C17 | C9 | C10 | N1 | 179.1° | 0.0° |
| C17 | C9 | C8 | C7 | 0.6° | 0.0° |
| C17 | C9 | C8 | H4 | 179.4° | 180.0° |
| C9 | C17 | C18 | H13 | 179.9° | 180.0° |
| C6 | C5 | C2 | C1 | 178.1° | 180.0° |
| C6 | C5 | C2 | C3 | 4.5° | 0.2° |
| C5 | C6 | C7 | C8 | 179.0° | 180.0° |
| C5 | C6 | C7 | H3 | 1.0° | 0.0° |
| C5 | C6 | C18 | H13 | 0.9° | 0.2° |
| C6 | C5 | C19 | H14 | 0.1° | 0.3° |
| C2 | C5 | C6 | C7 | 33.0° | 115.1° |
| C5 | C2 | C1 | C3 | 175.2° | 179.9° |
| C5 | C2 | C1 | N | 175.5° | 179.9° |
| C5 | C2 | C3 | C4 | 174.3° | 179.9° |
| C5 | C2 | C3 | H1 | 5.7° | 0.1° |
| C2 | C5 | C19 | H14 | 179.3° | 179.8° |
| O1 | C10 | C9 | N1 | 176.4° | 180.0° |
| O1 | C10 | C9 | C8 | 175.5° | 0.0° |
| O1 | C10 | N1 | C11 | 3.8° | 4.5° |
| O1 | C10 | N1 | H8 | 176.2° | 175.5° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C18 | H13 | 179.5° | 180.0° |
| C2 | C1 | N | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | C1 | N | H18 | 179.5° | 180.0° |
| N | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | N | C4 | H18 | 180.0° | 180.0° |
| C1 | N | C4 | C3 | 0.4° | 0.0° |
| C1 | N | C4 | H2 | 179.6° | 180.0° |
| C2 | C3 | C4 | N | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C10 | C9 | C8 | C7 | 179.3° | 180.0° |
| C9 | C10 | N1 | C11 | 172.5° | 175.5° |
| C10 | C9 | C8 | H4 | 0.7° | 0.0° |
| C9 | C10 | N1 | H8 | 7.5° | 4.5° |
| C10 | C9 | C17 | H12 | 0.7° | 0.0° |
| C8 | C9 | C10 | N1 | 0.8° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | C17 | H12 | 179.3° | 180.0° |
| N2 | C12 | C13 | C11 | 179.4° | 179.9° |
| N2 | C12 | C11 | N1 | 1.3° | 0.3° |
| N2 | C12 | C13 | C14 | 179.3° | 179.9° |
| N2 | C12 | C11 | C16 | 178.9° | 179.9° |
| N2 | C12 | C13 | H5 | 0.7° | 0.0° |
| C12 | N2 | H10 | H11 | 120.0° | 179.9° |
| C10 | N1 | C11 | C12 | 65.0° | 145.5° |
| C10 | N1 | C11 | H8 | 180.0° | 179.9° |
| C10 | N1 | C11 | C16 | 115.2° | 34.8° |
| N | C4 | C3 | H2 | 180.0° | 179.9° |
| N | C4 | C3 | H1 | 179.9° | 180.0° |
| C3 | C4 | N | H18 | 179.6° | 180.0° |
| C13 | C12 | C11 | N1 | 179.3° | 179.7° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.5° | 0.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | H6 | 179.7° | 180.0° |
| C13 | C12 | N2 | H10 | 180.0° | 0.1° |
| C13 | C12 | N2 | H11 | 60.0° | 180.0° |
| C12 | C11 | N1 | C16 | 179.8° | 179.7° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 0.6° | 0.0° |
| C11 | C12 | C13 | H5 | 179.9° | 180.0° |
| C12 | C11 | N1 | H8 | 115.0° | 34.4° |
| C12 | C11 | C16 | H9 | 179.4° | 180.0° |
| C11 | C12 | N2 | H10 | 0.7° | 180.0° |
| C11 | C12 | N2 | H11 | 119.4° | 0.1° |
| N1 | C11 | C16 | C15 | 179.2° | 179.7° |
| N1 | C11 | C16 | H9 | 0.8° | 0.3° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H7 | 179.8° | 180.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.0° |
| C11 | C16 | C15 | H9 | 180.0° | 180.0° |
| C11 | C16 | C15 | H7 | 179.8° | 180.0° |
| C16 | C11 | N1 | H8 | 64.8° | 145.3° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H5 | 179.7° | 180.0° |
| C14 | C15 | C16 | H9 | 179.8° | 180.0° |
| C16 | C15 | C14 | H6 | 179.8° | 179.9° |
| H1 | C3 | C4 | H2 | 0.1° | 0.1° |
| H2 | C4 | N | H18 | 0.4° | 0.0° |
| H3 | C7 | C8 | H4 | 0.0° | 0.0° |
| H5 | C13 | C14 | H6 | 0.3° | 0.0° |
| H6 | C14 | C15 | H7 | 0.2° | 0.0° |
| H7 | C15 | C16 | H9 | 0.2° | 0.0° |
| H12 | C17 | C18 | H13 | 0.1° | 0.2° |
| H15 | C20 | H16 | H17 | 119.9° | 120.1° |
