X8O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C18 | sing | 1.36Å | 1.37Å | |
| N4 | C | sing | 1.34Å | 1.40Å | |
| C18 | C5 | doub | 1.36Å | 1.35Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.41Å | 1.42Å | |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C5 | C2 | sing | 1.47Å | 1.45Å | |
| O1 | C9 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C8 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | N2 | sing | 1.35Å | 1.35Å | |
| N3 | C15 | sing | 1.40Å | 1.37Å | |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C7 | N1 | sing | 1.31Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C10 | sing | 1.40Å | 1.41Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N4 | C18 | 119.9° | 118.8° |
| C19 | N4 | C | 116.9° | 118.8° |
| N4 | C19 | H9 | 109.5° | 109.5° |
| N4 | C19 | H10 | 109.4° | 109.4° |
| N4 | C19 | H11 | 109.5° | 109.4° |
| C18 | N4 | C | 123.1° | 122.3° |
| N4 | C18 | C5 | 123.0° | 121.0° |
| N4 | C18 | H8 | 118.5° | 119.5° |
| N4 | C | O | 119.8° | 119.7° |
| N4 | C | C1 | 114.8° | 120.6° |
| C18 | C5 | C6 | 120.4° | 120.7° |
| C18 | C5 | C2 | 117.0° | 118.6° |
| C5 | C18 | H8 | 118.5° | 119.5° |
| O | C | C1 | 125.4° | 119.7° |
| C16 | C17 | C6 | 120.4° | 118.5° |
| C17 | C16 | C8 | 118.0° | 119.2° |
| C17 | C16 | H6 | 121.0° | 120.5° |
| C16 | C17 | H7 | 119.8° | 120.8° |
| C17 | C6 | C5 | 121.4° | 120.5° |
| C17 | C6 | C7 | 117.1° | 119.0° |
| C6 | C17 | H7 | 119.8° | 120.8° |
| C16 | C8 | C9 | 119.7° | 119.6° |
| C16 | C8 | N1 | 122.8° | 120.9° |
| C8 | C16 | H6 | 121.0° | 120.4° |
| C | C1 | C2 | 122.9° | 118.8° |
| C | C1 | N | 130.2° | 134.1° |
| C6 | C5 | C2 | 122.6° | 120.7° |
| C5 | C6 | C7 | 121.5° | 120.5° |
| C5 | C2 | C1 | 119.1° | 118.6° |
| C5 | C2 | C3 | 133.5° | 134.5° |
| O1 | C9 | C8 | 121.4° | 120.0° |
| O1 | C9 | N2 | 124.2° | 120.0° |
| C6 | C7 | N1 | 123.9° | 120.7° |
| C6 | C7 | H14 | 118.1° | 119.6° |
| C2 | C1 | N | 107.0° | 107.1° |
| C1 | C2 | C3 | 107.4° | 106.9° |
| C1 | N | C4 | 109.8° | 108.9° |
| C1 | N | H1 | 125.1° | 125.5° |
| C2 | C3 | C4 | 107.0° | 107.8° |
| C2 | C3 | H12 | 126.5° | 126.1° |
| C9 | C8 | N1 | 117.5° | 119.5° |
| C8 | C9 | N2 | 114.4° | 120.0° |
| C8 | N1 | C7 | 117.7° | 121.8° |
| N | C4 | C3 | 108.8° | 109.4° |
| C4 | N | H1 | 125.1° | 125.6° |
| N | C4 | H13 | 125.6° | 125.3° |
| C9 | N2 | C10 | 131.7° | 120.0° |
| C9 | N2 | H15 | 114.2° | 120.0° |
| N3 | C15 | C14 | 120.3° | 120.1° |
| N3 | C15 | C10 | 121.1° | 120.1° |
| C15 | N3 | H16 | 109.5° | 120.0° |
| C15 | N3 | H17 | 109.5° | 120.0° |
| C4 | C3 | H12 | 126.5° | 126.1° |
| C3 | C4 | H13 | 125.6° | 125.3° |
| N1 | C7 | H14 | 118.1° | 119.7° |
| C14 | C15 | C10 | 118.5° | 119.8° |
| C15 | C14 | C13 | 120.9° | 120.0° |
| C15 | C14 | H5 | 119.6° | 120.0° |
| C15 | C10 | N2 | 121.6° | 120.1° |
| C15 | C10 | C11 | 120.0° | 119.8° |
| N2 | C10 | C11 | 117.5° | 120.1° |
| C10 | N2 | H15 | 114.2° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.2° |
| C14 | C13 | H4 | 119.9° | 119.9° |
| C13 | C14 | H5 | 119.5° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C10 | C11 | H2 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.2° |
| C13 | C12 | H3 | 119.8° | 119.9° |
| C12 | C13 | H4 | 119.9° | 119.9° |
| C12 | C11 | H2 | 120.0° | 120.0° |
| C11 | C12 | H3 | 119.8° | 119.9° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H16 | N3 | H17 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N4 | C18 | C | 178.4° | 180.0° |
| C19 | N4 | C18 | C5 | 179.7° | 180.0° |
| C19 | N4 | C | O | 1.0° | 0.1° |
| C19 | N4 | C | C1 | 179.6° | 180.0° |
| C19 | N4 | C18 | H8 | 0.3° | 0.1° |
| N4 | C19 | H9 | H10 | 120.0° | 120.0° |
| N4 | C19 | H9 | H11 | 120.0° | 120.0° |
| N4 | C19 | H10 | H11 | 120.0° | 119.9° |
| N4 | C18 | C5 | H8 | 180.0° | 180.0° |
| C18 | N4 | C | O | 179.5° | 179.9° |
| C18 | N4 | C | C1 | 2.0° | 0.0° |
| N4 | C18 | C5 | C6 | 179.9° | 180.0° |
| N4 | C18 | C5 | C2 | 0.1° | 0.0° |
| C18 | N4 | C19 | H9 | 180.0° | 90.0° |
| C18 | N4 | C19 | H10 | 60.0° | 150.0° |
| C18 | N4 | C19 | H11 | 60.0° | 30.1° |
| C | N4 | C18 | C5 | 1.3° | 0.0° |
| N4 | C | O | C1 | 178.4° | 179.9° |
| N4 | C | C1 | C2 | 1.5° | 0.1° |
| N4 | C | C1 | N | 178.9° | 180.0° |
| C | N4 | C18 | H8 | 178.7° | 179.9° |
| C | N4 | C19 | H9 | 1.5° | 90.0° |
| C | N4 | C19 | H10 | 118.5° | 30.0° |
| C | N4 | C19 | H11 | 121.5° | 149.9° |
| C18 | C5 | C6 | C17 | 37.1° | 65.0° |
| C18 | C5 | C6 | C2 | 179.8° | 180.0° |
| C18 | C5 | C6 | C7 | 144.8° | 115.0° |
| C18 | C5 | C2 | C1 | 0.3° | 0.0° |
| C18 | C5 | C2 | C3 | 179.9° | 180.0° |
| O | C | C1 | C2 | 180.0° | 180.0° |
| O | C | C1 | N | 0.4° | 0.1° |
| C16 | C17 | C6 | H7 | 180.0° | 180.0° |
| C17 | C16 | C8 | H6 | 180.0° | 179.8° |
| C16 | C17 | C6 | C5 | 177.3° | 179.9° |
| C16 | C17 | C6 | C7 | 0.9° | 0.0° |
| C17 | C16 | C8 | C9 | 177.8° | 179.8° |
| C17 | C16 | C8 | N1 | 0.8° | 0.0° |
| C6 | C17 | C16 | C8 | 0.1° | 0.0° |
| C17 | C6 | C5 | C7 | 178.1° | 179.9° |
| C17 | C6 | C5 | C2 | 143.1° | 115.0° |
| C17 | C6 | C7 | N1 | 1.0° | 0.0° |
| C6 | C17 | C16 | H6 | 179.9° | 179.8° |
| C17 | C6 | C7 | H14 | 179.0° | 180.0° |
| C16 | C8 | C9 | O1 | 8.3° | 0.0° |
| C16 | C8 | C9 | N1 | 178.7° | 179.8° |
| C16 | C8 | C9 | N2 | 171.2° | 180.0° |
| C16 | C8 | N1 | C7 | 0.7° | 0.0° |
| C8 | C16 | C17 | H7 | 179.9° | 179.9° |
| C | C1 | C2 | C5 | 0.4° | 0.1° |
| C | C1 | C2 | N | 179.7° | 179.9° |
| C | C1 | C2 | C3 | 179.4° | 180.0° |
| C | C1 | N | C4 | 179.5° | 180.0° |
| C | C1 | N | H1 | 0.5° | 0.4° |
| C6 | C5 | C2 | C1 | 179.5° | 180.0° |
| C6 | C5 | C2 | C3 | 0.3° | 0.1° |
| C5 | C6 | C7 | N1 | 177.2° | 180.0° |
| C5 | C6 | C17 | H7 | 2.7° | 0.1° |
| C6 | C5 | C18 | H8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H14 | 2.8° | 0.1° |
| C2 | C5 | C6 | C7 | 35.0° | 65.0° |
| C5 | C2 | C1 | C3 | 179.8° | 179.9° |
| C5 | C2 | C1 | N | 179.9° | 180.0° |
| C5 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C5 | C18 | H8 | 179.9° | 179.9° |
| C5 | C2 | C3 | H12 | 0.1° | 0.1° |
| O1 | C9 | C8 | N2 | 179.5° | 179.9° |
| O1 | C9 | C8 | N1 | 170.4° | 179.7° |
| O1 | C9 | N2 | C10 | 11.2° | 5.6° |
| O1 | C9 | N2 | H15 | 168.8° | 174.4° |
| C6 | C7 | N1 | C8 | 0.2° | 0.1° |
| C6 | C7 | N1 | H14 | 180.0° | 179.9° |
| C7 | C6 | C17 | H7 | 179.1° | 180.0° |
| C2 | C1 | N | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | N | H1 | 179.9° | 179.7° |
| C1 | C2 | C3 | H12 | 179.7° | 180.0° |
| N | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | N | C4 | H1 | 180.0° | 179.7° |
| C1 | N | C4 | C3 | 0.1° | 0.0° |
| C1 | N | C4 | H13 | 179.9° | 179.7° |
| C2 | C3 | C4 | N | 0.2° | 0.0° |
| C2 | C3 | C4 | H12 | 180.0° | 180.0° |
| C2 | C3 | C4 | H13 | 179.7° | 179.8° |
| C9 | C8 | N1 | C7 | 177.9° | 179.7° |
| C8 | C9 | N2 | C10 | 169.3° | 174.5° |
| C9 | C8 | C16 | H6 | 2.2° | 0.0° |
| C8 | C9 | N2 | H15 | 10.7° | 5.5° |
| N1 | C8 | C9 | N2 | 10.1° | 0.2° |
| N1 | C8 | C16 | H6 | 179.2° | 179.8° |
| C8 | N1 | C7 | H14 | 179.8° | 180.0° |
| N | C4 | C3 | H13 | 180.0° | 179.7° |
| N | C4 | C3 | H12 | 179.7° | 180.0° |
| C9 | N2 | C10 | C15 | 28.1° | 155.4° |
| C9 | N2 | C10 | H15 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 141.1° | 24.8° |
| N3 | C15 | C14 | C10 | 175.6° | 179.9° |
| N3 | C15 | C10 | N2 | 15.9° | 0.3° |
| N3 | C15 | C14 | C13 | 175.7° | 180.0° |
| N3 | C15 | C10 | C11 | 175.2° | 179.9° |
| N3 | C15 | C14 | H5 | 4.3° | 0.1° |
| C15 | N3 | H16 | H17 | 120.0° | 180.0° |
| C3 | C4 | N | H1 | 180.0° | 179.7° |
| C14 | C15 | C10 | N2 | 168.5° | 179.8° |
| C15 | C14 | C13 | H5 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.4° | 0.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H4 | 179.9° | 180.0° |
| C14 | C15 | N3 | H16 | 180.0° | 0.0° |
| C14 | C15 | N3 | H17 | 60.0° | 180.0° |
| C15 | C10 | N2 | C11 | 169.2° | 179.7° |
| C10 | C15 | C14 | C13 | 0.0° | 0.1° |
| C15 | C10 | C11 | C12 | 0.8° | 0.0° |
| C15 | C10 | C11 | H2 | 179.2° | 180.0° |
| C10 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C10 | N2 | H15 | 151.9° | 24.6° |
| C10 | C15 | N3 | H16 | 4.5° | 179.9° |
| C10 | C15 | N3 | H17 | 124.5° | 0.1° |
| N2 | C10 | C11 | C12 | 168.5° | 179.8° |
| N2 | C10 | C11 | H2 | 11.5° | 0.2° |
| C14 | C13 | C12 | H4 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C14 | C13 | C12 | H3 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C10 | C11 | C12 | H3 | 179.3° | 180.0° |
| C11 | C10 | N2 | H15 | 38.9° | 155.2° |
| C13 | C12 | C11 | H3 | 180.0° | 179.9° |
| C13 | C12 | C11 | H2 | 179.2° | 180.0° |
| C12 | C13 | C14 | H5 | 179.9° | 179.9° |
| C11 | C12 | C13 | H4 | 179.7° | 180.0° |
| H1 | N | C4 | H13 | 0.1° | 0.1° |
| H2 | C11 | C12 | H3 | 0.7° | 0.0° |
| H3 | C12 | C13 | H4 | 0.2° | 0.1° |
| H4 | C13 | C14 | H5 | 0.1° | 0.0° |
| H6 | C16 | C17 | H7 | 0.1° | 0.2° |
| H9 | C19 | H10 | H11 | 120.0° | 120.0° |
| H12 | C3 | C4 | H13 | 0.3° | 0.3° |
