X9O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| O1 | C14 | sing | 1.36Å | 1.35Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.26Å | |
| N2 | C10 | sing | 1.39Å | 1.43Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | N3 | sing | 1.40Å | 1.42Å | |
| C12 | N4 | sing | 1.40Å | 1.38Å | |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C | doub | 1.22Å | 1.23Å | |
| C7 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C | sing | 1.48Å | 1.50Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C | N | sing | 1.35Å | 1.36Å | |
| N | C1 | sing | 1.40Å | 1.42Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.38Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 121.1° | 119.9° |
| C16 | C15 | C17 | 120.8° | 119.9° |
| C15 | C16 | H8 | 109.5° | 109.4° |
| C15 | C16 | H9 | 109.5° | 109.4° |
| C15 | C16 | H10 | 109.5° | 109.5° |
| O1 | C14 | C15 | 118.4° | 120.0° |
| O1 | C14 | C13 | 120.2° | 120.0° |
| C14 | O1 | H21 | 109.5° | 114.0° |
| C14 | C15 | C17 | 118.1° | 120.2° |
| C15 | C14 | C13 | 121.4° | 120.0° |
| C15 | C17 | C11 | 121.6° | 120.0° |
| C15 | C17 | H13 | 119.2° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | H15 | 119.8° | 120.0° |
| C17 | C11 | C12 | 119.3° | 119.9° |
| C17 | C11 | N3 | 122.6° | 120.1° |
| C11 | C17 | H13 | 119.2° | 120.0° |
| N3 | N2 | C10 | 114.5° | 120.0° |
| N2 | N3 | C11 | 116.2° | 119.9° |
| N3 | N2 | H19 | 108.2° | 120.1° |
| N2 | N3 | H20 | 107.7° | 120.0° |
| N2 | C10 | C9 | 116.7° | 119.9° |
| N2 | C10 | C18 | 124.3° | 120.0° |
| C10 | N2 | H19 | 108.2° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C9 | C8 | C7 | 120.8° | 119.9° |
| C9 | C8 | H6 | 119.6° | 120.0° |
| C8 | C9 | H7 | 119.8° | 120.0° |
| C9 | C10 | C18 | 119.0° | 120.1° |
| C10 | C9 | H7 | 119.7° | 119.9° |
| C13 | C12 | C11 | 119.2° | 119.8° |
| C13 | C12 | N4 | 120.5° | 120.1° |
| C12 | C13 | H15 | 119.8° | 120.0° |
| C12 | C11 | N3 | 118.1° | 120.0° |
| C11 | C12 | N4 | 120.3° | 120.1° |
| C11 | N3 | H20 | 107.8° | 120.0° |
| C12 | N4 | H3 | 109.5° | 120.0° |
| C12 | N4 | H4 | 109.5° | 120.0° |
| C8 | C7 | C19 | 118.5° | 119.9° |
| C8 | C7 | C | 118.8° | 120.0° |
| C7 | C8 | H6 | 119.6° | 120.1° |
| C10 | C18 | C19 | 120.5° | 120.1° |
| C10 | C18 | H12 | 119.8° | 119.9° |
| O | C | C7 | 121.0° | 120.0° |
| O | C | N | 122.7° | 120.0° |
| C19 | C7 | C | 122.6° | 120.1° |
| C7 | C19 | C18 | 120.7° | 120.0° |
| C7 | C19 | H11 | 119.6° | 120.0° |
| C7 | C | N | 116.3° | 120.0° |
| C18 | C19 | H11 | 119.7° | 120.1° |
| C19 | C18 | H12 | 119.8° | 120.0° |
| C | N | C1 | 125.3° | 120.0° |
| C | N | H14 | 117.3° | 120.0° |
| N | C1 | C2 | 121.1° | 120.1° |
| N | C1 | C6 | 118.9° | 120.1° |
| C1 | N | H14 | 117.4° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C2 | C1 | C6 | 119.9° | 119.8° |
| C1 | C2 | H1 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.2° |
| C3 | C2 | H1 | 119.9° | 120.0° |
| C2 | C3 | H2 | 119.8° | 119.9° |
| C1 | C6 | N1 | 121.0° | 120.1° |
| C1 | C6 | C5 | 118.4° | 119.8° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C4 | C3 | H2 | 119.8° | 119.9° |
| C3 | C4 | H16 | 120.0° | 119.9° |
| N1 | C6 | C5 | 120.6° | 120.1° |
| C6 | N1 | H17 | 109.5° | 120.0° |
| C6 | N1 | H18 | 109.5° | 120.0° |
| C6 | C5 | C4 | 121.1° | 120.0° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C4 | C5 | H5 | 119.5° | 120.0° |
| C5 | C4 | H16 | 120.0° | 119.8° |
| H3 | N4 | H4 | 109.4° | 120.0° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H10 | 109.4° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H17 | N1 | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | O1 | 2.3° | 0.9° |
| C16 | C15 | C14 | C17 | 178.7° | 179.1° |
| C16 | C15 | C14 | C13 | 178.2° | 180.0° |
| C16 | C15 | C17 | C11 | 178.6° | 179.7° |
| C15 | C16 | H8 | H9 | 120.0° | 120.0° |
| C15 | C16 | H8 | H10 | 120.0° | 120.0° |
| C15 | C16 | H9 | H10 | 120.0° | 120.0° |
| C16 | C15 | C17 | H13 | 1.4° | 0.3° |
| O1 | C14 | C15 | C13 | 179.5° | 179.1° |
| O1 | C14 | C15 | C17 | 179.0° | 180.0° |
| O1 | C14 | C13 | C12 | 179.0° | 179.7° |
| O1 | C14 | C13 | H15 | 0.9° | 0.3° |
| C14 | C15 | C17 | C11 | 0.2° | 0.6° |
| C15 | C14 | C13 | C12 | 0.4° | 0.6° |
| C14 | C15 | C16 | H8 | 89.3° | 90.0° |
| C14 | C15 | C16 | H9 | 150.6° | 150.0° |
| C14 | C15 | C16 | H10 | 30.6° | 30.0° |
| C14 | C15 | C17 | H13 | 179.9° | 179.5° |
| C15 | C14 | C13 | H15 | 179.6° | 179.5° |
| C15 | C14 | O1 | H21 | 180.0° | 90.0° |
| C17 | C15 | C14 | C13 | 0.5° | 0.9° |
| C15 | C17 | C11 | H13 | 180.0° | 179.9° |
| C15 | C17 | C11 | C12 | 0.3° | 0.0° |
| C15 | C17 | C11 | N3 | 178.1° | 179.7° |
| C17 | C15 | C16 | H8 | 89.4° | 90.8° |
| C17 | C15 | C16 | H9 | 30.7° | 29.1° |
| C17 | C15 | C16 | H10 | 150.7° | 149.1° |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | N4 | 179.9° | 180.0° |
| C13 | C14 | O1 | H21 | 0.5° | 90.9° |
| C17 | C11 | N3 | N2 | 11.9° | 0.2° |
| C17 | C11 | C12 | C13 | 0.3° | 0.3° |
| C17 | C11 | C12 | N3 | 177.9° | 179.8° |
| C17 | C11 | C12 | N4 | 179.6° | 179.7° |
| C17 | C11 | N3 | H20 | 132.8° | 179.7° |
| N3 | N2 | C10 | H19 | 120.7° | 180.0° |
| N3 | N2 | C10 | C9 | 176.6° | 0.4° |
| N2 | N3 | C11 | C12 | 170.3° | 180.0° |
| N2 | N3 | C11 | H20 | 121.0° | 179.9° |
| N3 | N2 | C10 | C18 | 3.0° | 180.0° |
| N2 | C10 | C9 | C8 | 179.5° | 179.7° |
| N2 | C10 | C9 | C18 | 179.6° | 179.5° |
| C10 | N2 | N3 | C11 | 173.5° | 180.0° |
| N2 | C10 | C18 | C19 | 179.0° | 180.0° |
| N2 | C10 | C9 | H7 | 0.5° | 0.3° |
| N2 | C10 | C18 | H12 | 1.0° | 0.5° |
| C10 | N2 | N3 | H20 | 65.5° | 0.0° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | C18 | 0.9° | 0.2° |
| C9 | C8 | C7 | C19 | 1.7° | 0.0° |
| C9 | C8 | C7 | C | 175.5° | 179.7° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C9 | C10 | C18 | C19 | 1.4° | 0.5° |
| C10 | C9 | C8 | H6 | 179.4° | 180.0° |
| C9 | C10 | C18 | H12 | 178.6° | 180.0° |
| C9 | C10 | N2 | H19 | 55.9° | 179.5° |
| C13 | C12 | C11 | N4 | 180.0° | 180.0° |
| C13 | C12 | C11 | N3 | 178.2° | 180.0° |
| C13 | C12 | N4 | H3 | 180.0° | 180.0° |
| C13 | C12 | N4 | H4 | 60.0° | 0.0° |
| C11 | C12 | N4 | H3 | 0.0° | 0.0° |
| C11 | C12 | N4 | H4 | 119.9° | 180.0° |
| C12 | C11 | C17 | H13 | 179.7° | 180.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C12 | C11 | N3 | H20 | 49.4° | 0.0° |
| N3 | C11 | C12 | N4 | 1.7° | 0.0° |
| N3 | C11 | C17 | H13 | 1.9° | 0.2° |
| C11 | N3 | N2 | H19 | 65.7° | 0.1° |
| C12 | N4 | H3 | H4 | 120.0° | 180.0° |
| N4 | C12 | C13 | H15 | 0.1° | 0.0° |
| C8 | C7 | C | O | 24.1° | 179.8° |
| C8 | C7 | C19 | C | 177.1° | 179.8° |
| C8 | C7 | C19 | C18 | 1.3° | 0.2° |
| C8 | C7 | C | N | 153.8° | 0.3° |
| C7 | C8 | C9 | H7 | 179.3° | 180.0° |
| C8 | C7 | C19 | H11 | 178.7° | 179.8° |
| C10 | C18 | C19 | C7 | 0.3° | 0.5° |
| C10 | C18 | C19 | H12 | 180.0° | 179.5° |
| C18 | C10 | C9 | H7 | 179.1° | 179.8° |
| C10 | C18 | C19 | H11 | 179.7° | 179.5° |
| C18 | C10 | N2 | H19 | 123.7° | 0.0° |
| O | C | C7 | C19 | 158.8° | 0.0° |
| O | C | C7 | N | 177.9° | 179.9° |
| O | C | N | C1 | 2.2° | 5.6° |
| O | C | N | H14 | 177.7° | 174.5° |
| C7 | C19 | C18 | H11 | 180.0° | 180.0° |
| C19 | C7 | C | N | 23.3° | 180.0° |
| C19 | C7 | C8 | H6 | 178.3° | 180.0° |
| C7 | C19 | C18 | H12 | 179.7° | 180.0° |
| C | C7 | C19 | C18 | 175.8° | 180.0° |
| C7 | C | N | C1 | 175.6° | 174.5° |
| C | C7 | C8 | H6 | 4.5° | 0.3° |
| C | C7 | C19 | H11 | 4.2° | 0.0° |
| C7 | C | N | H14 | 4.4° | 5.5° |
| C | N | C1 | H14 | 180.0° | 179.9° |
| C | N | C1 | C2 | 66.3° | 24.8° |
| C | N | C1 | C6 | 112.4° | 155.5° |
| N | C1 | C2 | C6 | 178.7° | 179.7° |
| N | C1 | C2 | C3 | 178.5° | 179.7° |
| N | C1 | C6 | N1 | 2.2° | 0.3° |
| N | C1 | C6 | C5 | 178.3° | 179.8° |
| N | C1 | C2 | H1 | 1.5° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | N1 | 179.1° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.1° |
| C1 | C2 | C3 | H2 | 179.9° | 179.9° |
| C2 | C1 | N | H14 | 113.6° | 155.1° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H16 | 179.8° | 180.0° |
| C1 | C6 | N1 | C5 | 179.4° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C2 | H1 | 179.8° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C1 | N | H14 | 67.7° | 24.6° |
| C1 | C6 | N1 | H17 | 180.0° | 0.1° |
| C1 | C6 | N1 | H18 | 60.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H16 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 179.2° | 180.0° |
| N1 | C6 | C5 | H5 | 0.8° | 0.1° |
| C6 | N1 | H17 | H18 | 120.0° | 179.9° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H16 | 180.0° | 180.0° |
| C5 | C6 | N1 | H17 | 0.6° | 180.0° |
| C5 | C6 | N1 | H18 | 120.5° | 0.1° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H2 | C3 | C4 | H16 | 0.2° | 0.1° |
| H5 | C5 | C4 | H16 | 0.0° | 0.0° |
| H6 | C8 | C9 | H7 | 0.6° | 0.0° |
| H8 | C16 | H9 | H10 | 119.9° | 120.1° |
| H11 | C19 | C18 | H12 | 0.3° | 0.0° |
| H19 | N2 | N3 | H20 | 55.3° | 180.0° |
