X9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C16 | sing | 1.36Å | 1.36Å | |
| C19 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.26Å | |
| N2 | C10 | sing | 1.37Å | 1.45Å | |
| C11 | N3 | sing | 1.36Å | 1.43Å | |
| C11 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | N4 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.42Å | 1.43Å | Aromatic |
| C10 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| N4 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| O | C | doub | 1.22Å | 1.23Å | |
| C13 | C14 | doub | 1.35Å | 1.36Å | Aromatic |
| C7 | C | sing | 1.48Å | 1.50Å | |
| C7 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.37Å | 1.39Å | Aromatic |
| C | N | sing | 1.35Å | 1.36Å | |
| N1 | C6 | sing | 1.40Å | 1.38Å | |
| N | C1 | sing | 1.40Å | 1.42Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C19 | 121.0° | 119.6° |
| C18 | C17 | C16 | 120.6° | 119.6° |
| C17 | C18 | H6 | 109.5° | 109.5° |
| C17 | C18 | H7 | 109.5° | 109.5° |
| C17 | C18 | H8 | 109.5° | 109.5° |
| C19 | C17 | C16 | 118.3° | 120.8° |
| C17 | C19 | C11 | 121.7° | 120.2° |
| C17 | C19 | H5 | 119.1° | 119.9° |
| C17 | C16 | O1 | 120.0° | 119.9° |
| C17 | C16 | C15 | 120.2° | 120.2° |
| O1 | C16 | C15 | 119.8° | 119.9° |
| C16 | O1 | H1 | 109.5° | 114.0° |
| C19 | C11 | N3 | 125.6° | 120.3° |
| C19 | C11 | C12 | 119.7° | 119.5° |
| C11 | C19 | H5 | 119.1° | 119.9° |
| C16 | C15 | C12 | 122.1° | 119.7° |
| C16 | C15 | N4 | 129.9° | 133.3° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C9 | C8 | C7 | 120.8° | 120.0° |
| C8 | C9 | H17 | 119.8° | 120.0° |
| C9 | C8 | H18 | 119.6° | 120.0° |
| C9 | C10 | N2 | 114.9° | 120.0° |
| C9 | C10 | C20 | 119.0° | 120.0° |
| C10 | C9 | H17 | 119.7° | 120.0° |
| N3 | N2 | C10 | 115.1° | 120.0° |
| N2 | N3 | C11 | 117.4° | 120.0° |
| N2 | C10 | C20 | 126.1° | 120.1° |
| N3 | C11 | C12 | 114.7° | 120.3° |
| C11 | C12 | C15 | 117.8° | 119.6° |
| C11 | C12 | C13 | 135.5° | 133.6° |
| C12 | C15 | N4 | 107.9° | 107.0° |
| C15 | C12 | C13 | 106.7° | 106.7° |
| C15 | N4 | C14 | 108.4° | 108.8° |
| C15 | N4 | H10 | 125.8° | 125.6° |
| C8 | C7 | C | 118.0° | 120.0° |
| C8 | C7 | C21 | 118.5° | 120.0° |
| C7 | C8 | H18 | 119.6° | 120.0° |
| C12 | C13 | C14 | 106.7° | 107.9° |
| C12 | C13 | H9 | 126.6° | 126.0° |
| C10 | C20 | C21 | 120.4° | 120.0° |
| C10 | C20 | H4 | 119.8° | 120.0° |
| N4 | C14 | C13 | 110.3° | 109.5° |
| N4 | C14 | H2 | 124.9° | 125.3° |
| C14 | N4 | H10 | 125.8° | 125.6° |
| O | C | C7 | 120.8° | 120.0° |
| O | C | N | 122.8° | 120.0° |
| C13 | C14 | H2 | 124.9° | 125.2° |
| C14 | C13 | H9 | 126.7° | 126.1° |
| C | C7 | C21 | 123.4° | 120.0° |
| C7 | C | N | 116.3° | 120.0° |
| C7 | C21 | C20 | 120.7° | 120.0° |
| C7 | C21 | H3 | 119.6° | 120.0° |
| C20 | C21 | H3 | 119.6° | 119.9° |
| C21 | C20 | H4 | 119.8° | 120.0° |
| C | N | C1 | 125.7° | 120.0° |
| C | N | H12 | 117.2° | 119.9° |
| N1 | C6 | C1 | 121.2° | 120.1° |
| N1 | C6 | C5 | 120.4° | 120.1° |
| C6 | N1 | H14 | 109.5° | 120.0° |
| C6 | N1 | H15 | 109.5° | 119.9° |
| N | C1 | C6 | 119.5° | 120.1° |
| N | C1 | C2 | 120.4° | 120.1° |
| C1 | N | H12 | 117.2° | 120.0° |
| C1 | C6 | C5 | 118.4° | 119.8° |
| C6 | C1 | C2 | 120.1° | 119.8° |
| C6 | C5 | C4 | 121.0° | 120.0° |
| C6 | C5 | H19 | 119.5° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | H13 | 119.9° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.2° |
| C5 | C4 | H16 | 119.9° | 119.9° |
| C4 | C5 | H19 | 119.5° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.2° |
| C2 | C3 | H11 | 119.8° | 119.9° |
| C3 | C2 | H13 | 120.0° | 120.0° |
| C4 | C3 | H11 | 119.8° | 119.9° |
| C3 | C4 | H16 | 120.0° | 119.9° |
| H6 | C18 | H7 | 109.5° | 109.4° |
| H6 | C18 | H8 | 109.4° | 109.4° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H14 | N1 | H15 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C19 | C16 | 178.3° | 179.6° |
| C18 | C17 | C16 | O1 | 2.8° | 0.3° |
| C18 | C17 | C19 | C11 | 177.7° | 180.0° |
| C18 | C17 | C16 | C15 | 177.2° | 179.8° |
| C18 | C17 | C19 | H5 | 2.3° | 0.3° |
| C17 | C18 | H6 | H7 | 120.0° | 120.0° |
| C17 | C18 | H6 | H8 | 120.0° | 120.0° |
| C17 | C18 | H7 | H8 | 120.0° | 120.1° |
| C19 | C17 | C16 | O1 | 178.9° | 180.0° |
| C17 | C19 | C11 | H5 | 180.0° | 179.7° |
| C19 | C17 | C16 | C15 | 1.1° | 0.6° |
| C17 | C19 | C11 | N3 | 178.7° | 180.0° |
| C17 | C19 | C11 | C12 | 0.3° | 0.0° |
| C19 | C17 | C18 | H6 | 90.9° | 90.0° |
| C19 | C17 | C18 | H7 | 149.1° | 150.1° |
| C19 | C17 | C18 | H8 | 29.1° | 30.0° |
| C17 | C16 | O1 | C15 | 180.0° | 179.4° |
| C16 | C17 | C19 | C11 | 0.6° | 0.3° |
| C17 | C16 | C15 | C12 | 0.8° | 0.5° |
| C17 | C16 | C15 | N4 | 177.8° | 179.8° |
| C17 | C16 | O1 | H1 | 180.0° | 90.0° |
| C16 | C17 | C19 | H5 | 179.4° | 180.0° |
| C16 | C17 | C18 | H6 | 90.9° | 89.7° |
| C16 | C17 | C18 | H7 | 29.1° | 30.3° |
| C16 | C17 | C18 | H8 | 149.1° | 150.4° |
| O1 | C16 | C15 | C12 | 179.2° | 180.0° |
| O1 | C16 | C15 | N4 | 2.2° | 0.3° |
| C19 | C11 | N3 | N2 | 8.4° | 0.0° |
| C19 | C11 | N3 | C12 | 178.5° | 180.0° |
| C19 | C11 | C12 | C15 | 0.6° | 0.0° |
| C19 | C11 | C12 | C13 | 178.0° | 179.6° |
| C16 | C15 | C12 | C11 | 0.1° | 0.2° |
| C16 | C15 | C12 | N4 | 178.9° | 179.8° |
| C16 | C15 | C12 | C13 | 178.9° | 180.0° |
| C16 | C15 | N4 | C14 | 178.6° | 179.9° |
| C15 | C16 | O1 | H1 | 0.0° | 90.6° |
| C16 | C15 | N4 | H10 | 1.3° | 0.2° |
| C8 | C9 | C10 | H17 | 180.0° | 179.6° |
| C8 | C9 | C10 | N2 | 177.6° | 180.0° |
| C9 | C8 | C7 | H18 | 180.0° | 179.7° |
| C8 | C9 | C10 | C20 | 1.1° | 0.1° |
| C9 | C8 | C7 | C | 176.1° | 180.0° |
| C9 | C8 | C7 | C21 | 1.4° | 0.5° |
| C9 | C10 | N2 | N3 | 176.7° | 0.1° |
| C9 | C10 | N2 | C20 | 178.6° | 179.9° |
| C10 | C9 | C8 | C7 | 0.2° | 0.3° |
| C9 | C10 | C20 | C21 | 1.2° | 0.0° |
| C9 | C10 | C20 | H4 | 178.9° | 180.0° |
| C10 | C9 | C8 | H18 | 179.9° | 180.0° |
| N2 | N3 | C11 | C12 | 173.0° | 180.0° |
| N3 | N2 | C10 | C20 | 4.7° | 180.0° |
| C10 | N2 | N3 | C11 | 173.2° | 180.0° |
| N2 | C10 | C20 | C21 | 177.4° | 179.9° |
| N2 | C10 | C20 | H4 | 2.6° | 0.0° |
| N2 | C10 | C9 | H17 | 2.5° | 0.4° |
| N3 | C11 | C12 | C15 | 179.2° | 180.0° |
| N3 | C11 | C12 | C13 | 0.6° | 0.4° |
| N3 | C11 | C19 | H5 | 1.2° | 0.3° |
| C11 | C12 | C15 | C13 | 179.0° | 179.7° |
| C11 | C12 | C15 | N4 | 178.9° | 180.0° |
| C11 | C12 | C13 | C14 | 178.5° | 179.7° |
| C12 | C11 | C19 | H5 | 179.7° | 179.7° |
| C11 | C12 | C13 | H9 | 1.5° | 0.3° |
| C12 | C15 | N4 | C14 | 0.1° | 0.4° |
| C15 | C12 | C13 | C14 | 0.2° | 0.0° |
| C15 | C12 | C13 | H9 | 179.8° | 180.0° |
| C12 | C15 | N4 | H10 | 179.9° | 180.0° |
| N4 | C15 | C12 | C13 | 0.0° | 0.2° |
| C15 | N4 | C14 | H10 | 180.0° | 179.7° |
| C15 | N4 | C14 | C13 | 0.3° | 0.4° |
| C15 | N4 | C14 | H2 | 179.7° | 179.8° |
| C8 | C7 | C | O | 13.5° | 0.0° |
| C8 | C7 | C | C21 | 177.3° | 179.5° |
| C8 | C7 | C21 | C20 | 1.3° | 0.5° |
| C8 | C7 | C | N | 162.9° | 180.0° |
| C8 | C7 | C21 | H3 | 178.7° | 179.7° |
| C7 | C8 | C9 | H17 | 179.9° | 180.0° |
| C12 | C13 | C14 | N4 | 0.3° | 0.2° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | H2 | 179.7° | 180.0° |
| C10 | C20 | C21 | C7 | 0.1° | 0.2° |
| C10 | C20 | C21 | H4 | 180.0° | 180.0° |
| C10 | C20 | C21 | H3 | 180.0° | 180.0° |
| C20 | C10 | C9 | H17 | 178.9° | 179.7° |
| N4 | C14 | C13 | H2 | 180.0° | 179.8° |
| N4 | C14 | C13 | H9 | 179.7° | 179.7° |
| O | C | C7 | N | 176.3° | 180.0° |
| O | C | C7 | C21 | 169.2° | 179.5° |
| O | C | N | C1 | 3.0° | 5.6° |
| O | C | N | H12 | 177.0° | 174.5° |
| C13 | C14 | N4 | H10 | 179.8° | 180.0° |
| C | C7 | C21 | C20 | 176.0° | 180.0° |
| C7 | C | N | C1 | 173.2° | 174.4° |
| C | C7 | C21 | H3 | 4.0° | 0.2° |
| C7 | C | N | H12 | 6.8° | 5.5° |
| C | C7 | C8 | H18 | 3.9° | 0.3° |
| C7 | C21 | C20 | H3 | 180.0° | 179.8° |
| C21 | C7 | C | N | 14.5° | 0.5° |
| C7 | C21 | C20 | H4 | 179.9° | 179.8° |
| C21 | C7 | C8 | H18 | 178.7° | 179.8° |
| C | N | C1 | H12 | 180.0° | 179.9° |
| C | N | C1 | C6 | 59.8° | 155.4° |
| C | N | C1 | C2 | 119.2° | 24.8° |
| N1 | C6 | C1 | N | 0.8° | 0.2° |
| N1 | C6 | C1 | C5 | 179.8° | 180.0° |
| N1 | C6 | C1 | C2 | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 179.8° | 180.0° |
| C6 | N1 | H14 | H15 | 120.0° | 180.0° |
| N1 | C6 | C5 | H19 | 0.2° | 0.1° |
| N | C1 | C6 | C2 | 179.0° | 179.8° |
| N | C1 | C6 | C5 | 179.0° | 179.7° |
| N | C1 | C2 | C3 | 179.0° | 179.9° |
| N | C1 | C2 | H13 | 1.0° | 0.1° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | N | H12 | 120.2° | 24.6° |
| C6 | C1 | C2 | H13 | 180.0° | 179.7° |
| C1 | C6 | N1 | H14 | 180.0° | 0.0° |
| C1 | C6 | N1 | H15 | 60.0° | 180.0° |
| C1 | C6 | C5 | H19 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.1° |
| C6 | C5 | C4 | H19 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.0° | 0.3° |
| C5 | C6 | N1 | H14 | 0.2° | 180.0° |
| C5 | C6 | N1 | H15 | 120.3° | 0.0° |
| C6 | C5 | C4 | H16 | 180.0° | 179.8° |
| C1 | C2 | C3 | H13 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.6° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C2 | C1 | N | H12 | 60.8° | 155.2° |
| C5 | C4 | C3 | C2 | 0.0° | 0.6° |
| C5 | C4 | C3 | H16 | 180.0° | 179.9° |
| C5 | C4 | C3 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | H11 | 180.0° | 179.4° |
| C2 | C3 | C4 | H16 | 180.0° | 179.5° |
| C4 | C3 | C2 | H13 | 180.0° | 179.4° |
| C3 | C4 | C5 | H19 | 180.0° | 179.6° |
| H2 | C14 | C13 | H9 | 0.3° | 0.1° |
| H2 | C14 | N4 | H10 | 0.2° | 0.2° |
| H3 | C21 | C20 | H4 | 0.1° | 0.0° |
| H6 | C18 | H7 | H8 | 120.0° | 119.9° |
| H11 | C3 | C2 | H13 | 0.0° | 0.0° |
| H11 | C3 | C4 | H16 | 0.0° | 0.1° |
| H16 | C4 | C5 | H19 | 0.0° | 0.3° |
| H17 | C9 | C8 | H18 | 0.1° | 0.3° |
