A1D99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C17 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N3 | sing | 1.40Å | 1.42Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
| N3 | C14 | sing | 1.39Å | 1.43Å | |
| C14 | C9 | doub | 1.42Å | 1.44Å | Aromatic |
| N2 | C8 | doub | 1.34Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| C5 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C17 | C18 | 119.9° | 120.0° |
| O1 | C17 | C16 | 119.2° | 120.0° |
| C17 | O1 | H17 | 109.5° | 113.9° |
| C18 | C17 | C16 | 120.8° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.1° |
| C17 | C18 | H13 | 120.2° | 120.0° |
| C17 | C16 | C15 | 119.2° | 119.9° |
| C17 | C16 | H12 | 120.4° | 120.1° |
| C18 | C19 | C20 | 121.0° | 120.1° |
| C19 | C18 | H13 | 120.2° | 119.9° |
| C18 | C19 | H14 | 119.5° | 119.9° |
| C16 | C15 | C20 | 120.8° | 119.9° |
| C16 | C15 | N3 | 118.3° | 120.1° |
| C15 | C16 | H12 | 120.4° | 120.0° |
| C19 | C20 | C15 | 118.5° | 120.1° |
| C19 | C20 | C21 | 119.0° | 120.0° |
| C20 | C19 | H14 | 119.5° | 120.0° |
| C20 | C15 | N3 | 120.9° | 120.1° |
| C15 | C20 | C21 | 122.5° | 120.0° |
| C15 | N3 | C14 | 127.1° | 120.0° |
| C15 | N3 | H1 | 116.5° | 120.0° |
| C20 | C21 | H6 | 109.5° | 109.5° |
| C20 | C21 | H7 | 109.5° | 109.4° |
| C20 | C21 | H8 | 109.4° | 109.5° |
| C12 | C13 | C14 | 119.0° | 119.7° |
| C13 | C12 | N2 | 125.5° | 121.8° |
| C12 | C13 | H5 | 120.5° | 120.1° |
| C13 | C12 | H11 | 117.2° | 119.1° |
| C13 | C14 | N3 | 121.7° | 121.0° |
| C13 | C14 | C9 | 118.3° | 117.9° |
| C14 | C13 | H5 | 120.5° | 120.2° |
| C12 | N2 | C8 | 116.5° | 121.7° |
| N2 | C12 | H11 | 117.3° | 119.1° |
| N3 | C14 | C9 | 120.1° | 121.1° |
| C14 | N3 | H1 | 116.5° | 119.9° |
| C14 | C9 | C8 | 117.5° | 118.9° |
| C14 | C9 | C10 | 124.1° | 121.1° |
| N2 | C8 | C9 | 123.2° | 119.9° |
| N2 | C8 | C7 | 116.8° | 120.8° |
| C8 | C9 | C10 | 118.4° | 120.0° |
| C9 | C8 | C7 | 120.0° | 119.2° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | H4 | 119.8° | 120.0° |
| C8 | C7 | C6 | 121.0° | 119.5° |
| C8 | C7 | H3 | 119.5° | 120.3° |
| C10 | C11 | C6 | 121.4° | 120.7° |
| C11 | C10 | H4 | 119.8° | 120.0° |
| C10 | C11 | H10 | 119.3° | 119.6° |
| C7 | C6 | C11 | 118.9° | 120.7° |
| C7 | C6 | C5 | 119.6° | 119.7° |
| C6 | C7 | H3 | 119.5° | 120.2° |
| C11 | C6 | C5 | 121.5° | 119.7° |
| C6 | C11 | H10 | 119.3° | 119.7° |
| C6 | C5 | N1 | 116.1° | 119.7° |
| C6 | C5 | C4 | 122.5° | 119.7° |
| N1 | C5 | C4 | 121.3° | 120.6° |
| C5 | N1 | C1 | 118.5° | 121.6° |
| C5 | C4 | C3 | 119.4° | 119.1° |
| C5 | C4 | H2 | 120.3° | 120.5° |
| N1 | C1 | C2 | 122.9° | 120.9° |
| N1 | C1 | H9 | 118.5° | 119.6° |
| C4 | C3 | C2 | 119.6° | 118.5° |
| C3 | C4 | H2 | 120.3° | 120.4° |
| C4 | C3 | H16 | 120.2° | 120.8° |
| C1 | C2 | C3 | 118.2° | 119.4° |
| C2 | C1 | H9 | 118.6° | 119.6° |
| C1 | C2 | H15 | 120.9° | 120.3° |
| C3 | C2 | H15 | 120.9° | 120.3° |
| C2 | C3 | H16 | 120.2° | 120.7° |
| H6 | C21 | H7 | 109.4° | 109.5° |
| H6 | C21 | H8 | 109.5° | 109.4° |
| H7 | C21 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C17 | C18 | C16 | 179.8° | 179.2° |
| O1 | C17 | C18 | C19 | 179.6° | 180.0° |
| O1 | C17 | C16 | C15 | 179.7° | 179.7° |
| O1 | C17 | C16 | H12 | 0.3° | 0.3° |
| O1 | C17 | C18 | H13 | 0.4° | 0.9° |
| C17 | C18 | C19 | H13 | 180.0° | 179.1° |
| C18 | C17 | C16 | C15 | 0.1° | 0.5° |
| C17 | C18 | C19 | C20 | 0.7° | 0.7° |
| C18 | C17 | C16 | H12 | 179.9° | 179.5° |
| C17 | C18 | C19 | H14 | 179.3° | 180.0° |
| C18 | C17 | O1 | H17 | 180.0° | 90.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.8° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.8° | 0.0° |
| C17 | C16 | C15 | N3 | 179.6° | 179.7° |
| C16 | C17 | C18 | H13 | 179.3° | 180.0° |
| C16 | C17 | O1 | H17 | 0.2° | 90.8° |
| C18 | C19 | C20 | H14 | 180.0° | 179.4° |
| C18 | C19 | C20 | C15 | 0.0° | 0.2° |
| C18 | C19 | C20 | C21 | 179.4° | 180.0° |
| C16 | C15 | C20 | C19 | 0.7° | 0.2° |
| C16 | C15 | C20 | N3 | 179.7° | 179.7° |
| C16 | C15 | C20 | C21 | 178.6° | 179.7° |
| C16 | C15 | N3 | C14 | 110.5° | 5.9° |
| C16 | C15 | N3 | H1 | 69.6° | 174.1° |
| C19 | C20 | C15 | C21 | 179.3° | 179.9° |
| C19 | C20 | C15 | N3 | 179.6° | 179.9° |
| C19 | C20 | C21 | H6 | 90.3° | 89.9° |
| C19 | C20 | C21 | H7 | 149.7° | 30.1° |
| C19 | C20 | C21 | H8 | 29.7° | 150.1° |
| C20 | C19 | C18 | H13 | 179.3° | 179.8° |
| C20 | C15 | N3 | C14 | 69.9° | 174.4° |
| C20 | C15 | N3 | H1 | 110.1° | 5.7° |
| C15 | C20 | C21 | H6 | 90.4° | 90.0° |
| C15 | C20 | C21 | H7 | 29.6° | 150.0° |
| C15 | C20 | C21 | H8 | 149.6° | 30.0° |
| C20 | C15 | C16 | H12 | 179.2° | 180.0° |
| C15 | C20 | C19 | H14 | 180.0° | 179.5° |
| N3 | C15 | C20 | C21 | 1.1° | 0.0° |
| C15 | N3 | C14 | C13 | 1.7° | 43.2° |
| C15 | N3 | C14 | H1 | 180.0° | 180.0° |
| C15 | N3 | C14 | C9 | 177.3° | 136.7° |
| N3 | C15 | C16 | H12 | 0.4° | 0.3° |
| C20 | C21 | H6 | H7 | 120.0° | 120.0° |
| C20 | C21 | H6 | H8 | 120.0° | 120.0° |
| C20 | C21 | H7 | H8 | 120.0° | 120.0° |
| C21 | C20 | C19 | H14 | 0.6° | 0.6° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C13 | C12 | N2 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | N3 | 178.6° | 180.0° |
| C12 | C13 | C14 | C9 | 2.4° | 0.0° |
| C13 | C12 | N2 | C8 | 0.4° | 0.0° |
| C14 | C13 | C12 | N2 | 1.7° | 0.0° |
| C13 | C14 | N3 | C9 | 179.0° | 179.9° |
| C13 | C14 | C9 | C8 | 1.9° | 0.0° |
| C13 | C14 | C9 | C10 | 179.1° | 179.7° |
| C13 | C14 | N3 | H1 | 178.3° | 136.8° |
| C14 | C13 | C12 | H11 | 178.3° | 180.0° |
| C12 | N2 | C8 | C9 | 0.1° | 0.0° |
| C12 | N2 | C8 | C7 | 179.9° | 180.0° |
| N2 | C12 | C13 | H5 | 178.3° | 180.0° |
| N3 | C14 | C9 | C8 | 179.1° | 180.0° |
| N3 | C14 | C9 | C10 | 0.1° | 0.3° |
| N3 | C14 | C13 | H5 | 1.4° | 0.1° |
| C14 | C9 | C8 | N2 | 0.7° | 0.0° |
| C14 | C9 | C8 | C10 | 179.1° | 179.7° |
| C14 | C9 | C8 | C7 | 179.3° | 179.9° |
| C14 | C9 | C10 | C11 | 179.4° | 180.0° |
| C9 | C14 | N3 | H1 | 2.7° | 43.3° |
| C14 | C9 | C10 | H4 | 0.6° | 0.0° |
| C9 | C14 | C13 | H5 | 177.6° | 180.0° |
| N2 | C8 | C9 | C7 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 179.8° | 179.7° |
| N2 | C8 | C7 | C6 | 179.6° | 180.0° |
| N2 | C8 | C7 | H3 | 0.4° | 0.0° |
| C8 | N2 | C12 | H11 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.3° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C9 | C8 | C7 | H3 | 179.5° | 180.0° |
| C8 | C9 | C10 | H4 | 179.5° | 179.7° |
| C10 | C9 | C8 | C7 | 0.2° | 0.3° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.0° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.9° | 0.3° |
| C8 | C7 | C6 | C5 | 179.1° | 180.0° |
| C10 | C11 | C6 | C7 | 0.7° | 0.2° |
| C10 | C11 | C6 | H10 | 180.0° | 179.9° |
| C10 | C11 | C6 | C5 | 179.3° | 180.0° |
| C7 | C6 | C11 | C5 | 180.0° | 179.8° |
| C7 | C6 | C5 | N1 | 19.2° | 0.0° |
| C7 | C6 | C5 | C4 | 159.4° | 179.9° |
| C7 | C6 | C11 | H10 | 179.3° | 179.7° |
| C11 | C6 | C5 | N1 | 160.8° | 179.8° |
| C11 | C6 | C5 | C4 | 20.6° | 0.3° |
| C11 | C6 | C7 | H3 | 179.1° | 179.8° |
| C6 | C11 | C10 | H4 | 180.0° | 180.0° |
| C6 | C5 | N1 | C4 | 178.6° | 180.0° |
| C6 | C5 | N1 | C1 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 179.4° | 180.0° |
| C6 | C5 | C4 | H2 | 0.6° | 0.1° |
| C5 | C6 | C7 | H3 | 0.9° | 0.0° |
| C5 | C6 | C11 | H10 | 0.7° | 0.1° |
| N1 | C5 | C4 | C3 | 0.9° | 0.1° |
| C5 | N1 | C1 | C2 | 0.5° | 0.0° |
| N1 | C5 | C4 | H2 | 179.1° | 180.0° |
| C5 | N1 | C1 | H9 | 179.5° | 180.0° |
| C4 | C5 | N1 | C1 | 1.0° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C5 | C4 | C3 | H16 | 179.7° | 180.0° |
| N1 | C1 | C2 | H9 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 0.1° | 0.0° |
| N1 | C1 | C2 | H15 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H16 | 180.0° | 180.0° |
| C4 | C3 | C2 | H15 | 179.8° | 180.0° |
| C1 | C2 | C3 | H15 | 180.0° | 179.9° |
| C1 | C2 | C3 | H16 | 179.8° | 180.0° |
| C2 | C3 | C4 | H2 | 179.7° | 180.0° |
| C3 | C2 | C1 | H9 | 179.9° | 180.0° |
| H2 | C4 | C3 | H16 | 0.3° | 0.1° |
| H4 | C10 | C11 | H10 | 0.0° | 0.0° |
| H5 | C13 | C12 | H11 | 1.7° | 0.0° |
| H6 | C21 | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | C2 | H15 | 0.1° | 0.0° |
| H13 | C18 | C19 | H14 | 0.7° | 0.9° |
| H15 | C2 | C3 | H16 | 0.2° | 0.1° |
