A1D83
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C16 | sing | 1.36Å | 1.42Å | |
| C15 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.30Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C19 | sing | 1.51Å | 1.55Å | |
| C17 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C20 | sing | 1.51Å | 1.58Å | |
| C12 | C6 | sing | 1.48Å | 1.55Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C1 | sing | 1.38Å | 1.36Å | |
| C5 | C4 | sing | 1.39Å | 1.49Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.46Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.48Å | |
| C4 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C10 | N1 | sing | 1.32Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C18 | sing | 1.48Å | 1.51Å | |
| C7 | C8 | doub | 1.40Å | 1.47Å | Aromatic |
| O1 | C18 | doub | 1.22Å | 1.19Å | |
| C18 | N2 | sing | 1.35Å | 1.39Å | |
| N1 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C16 | C15 | 116.4° | 120.0° |
| O2 | C16 | C17 | 122.6° | 119.9° |
| C16 | O2 | H19 | 109.5° | 114.1° |
| C16 | C15 | C14 | 119.1° | 120.2° |
| C15 | C16 | C17 | 121.0° | 120.0° |
| C16 | C15 | H6 | 120.4° | 119.9° |
| C15 | C14 | C13 | 120.9° | 120.2° |
| C14 | C15 | H6 | 120.5° | 119.9° |
| C15 | C14 | H13 | 119.5° | 119.9° |
| C16 | C17 | C19 | 121.1° | 120.1° |
| C16 | C17 | C12 | 120.4° | 119.8° |
| C14 | C13 | C12 | 119.2° | 120.0° |
| C14 | C13 | C20 | 120.7° | 120.1° |
| C13 | C14 | H13 | 119.5° | 119.9° |
| C19 | C17 | C12 | 118.3° | 120.1° |
| C17 | C19 | H16 | 109.5° | 109.5° |
| C17 | C19 | H17 | 109.5° | 109.5° |
| C17 | C19 | H18 | 109.5° | 109.4° |
| C17 | C12 | C13 | 119.3° | 119.8° |
| C17 | C12 | C6 | 119.0° | 120.1° |
| C12 | C13 | C20 | 120.1° | 120.0° |
| C13 | C12 | C6 | 121.4° | 120.1° |
| C13 | C20 | H7 | 109.5° | 109.5° |
| C13 | C20 | H8 | 109.5° | 109.5° |
| C13 | C20 | H9 | 109.5° | 109.5° |
| C12 | C6 | C5 | 115.9° | 120.0° |
| C12 | C6 | C1 | 119.6° | 120.0° |
| C5 | C6 | C1 | 124.5° | 120.0° |
| C6 | C5 | C4 | 117.5° | 120.2° |
| C6 | C5 | H3 | 121.3° | 119.9° |
| C6 | C1 | N3 | 123.7° | 120.1° |
| C6 | C1 | C2 | 115.7° | 119.7° |
| N3 | C1 | C2 | 120.4° | 120.1° |
| C1 | N3 | H1 | 109.5° | 120.0° |
| C1 | N3 | H2 | 109.5° | 120.0° |
| C5 | C4 | C7 | 118.5° | 119.9° |
| C5 | C4 | C3 | 118.5° | 120.2° |
| C4 | C5 | H3 | 121.3° | 119.9° |
| C1 | C2 | C3 | 121.2° | 119.9° |
| C1 | C2 | C18 | 119.0° | 120.1° |
| C10 | C11 | C7 | 118.2° | 119.1° |
| C11 | C10 | N1 | 119.7° | 120.9° |
| C11 | C10 | H5 | 120.1° | 119.6° |
| C10 | C11 | H12 | 120.9° | 120.4° |
| C11 | C7 | C4 | 117.0° | 120.9° |
| C11 | C7 | C8 | 120.2° | 118.1° |
| C7 | C11 | H12 | 120.9° | 120.5° |
| C7 | C4 | C3 | 123.0° | 119.8° |
| C4 | C7 | C8 | 122.8° | 120.9° |
| C4 | C3 | C2 | 122.5° | 120.0° |
| C4 | C3 | H10 | 118.8° | 120.0° |
| C10 | N1 | C9 | 124.7° | 122.0° |
| N1 | C10 | H5 | 120.2° | 119.5° |
| C3 | C2 | C18 | 119.7° | 120.1° |
| C2 | C3 | H10 | 118.8° | 120.0° |
| C2 | C18 | O1 | 122.9° | 120.0° |
| C2 | C18 | N2 | 117.6° | 120.0° |
| C7 | C8 | C9 | 118.2° | 119.1° |
| C7 | C8 | H4 | 120.9° | 120.5° |
| O1 | C18 | N2 | 119.5° | 120.0° |
| C18 | N2 | H14 | 120.0° | 120.0° |
| C18 | N2 | H15 | 120.0° | 120.0° |
| N1 | C9 | C8 | 119.0° | 120.9° |
| N1 | C9 | H11 | 120.5° | 119.5° |
| C9 | C8 | H4 | 120.9° | 120.5° |
| C8 | C9 | H11 | 120.5° | 119.6° |
| H1 | N3 | H2 | 109.4° | 119.9° |
| H7 | C20 | H8 | 109.4° | 109.5° |
| H7 | C20 | H9 | 109.4° | 109.4° |
| H8 | C20 | H9 | 109.5° | 109.4° |
| H14 | N2 | H15 | 120.0° | 120.0° |
| H16 | C19 | H17 | 109.4° | 109.5° |
| H16 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C16 | C15 | C17 | 178.6° | 179.7° |
| O2 | C16 | C15 | C14 | 179.7° | 180.0° |
| O2 | C16 | C17 | C19 | 3.3° | 0.3° |
| O2 | C16 | C17 | C12 | 178.9° | 179.7° |
| O2 | C16 | C15 | H6 | 0.3° | 0.3° |
| C16 | C15 | C14 | H6 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C15 | C16 | C17 | C19 | 178.2° | 180.0° |
| C15 | C16 | C17 | C12 | 2.6° | 0.6° |
| C16 | C15 | C14 | H13 | 179.4° | 180.0° |
| C15 | C16 | O2 | H19 | 180.0° | 90.0° |
| C14 | C15 | C16 | C17 | 1.7° | 0.3° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C15 | C14 | C13 | C20 | 179.5° | 179.7° |
| C16 | C17 | C19 | C12 | 175.6° | 179.4° |
| C16 | C17 | C12 | C13 | 2.5° | 0.6° |
| C16 | C17 | C12 | C6 | 176.5° | 179.4° |
| C17 | C16 | C15 | H6 | 178.3° | 180.0° |
| C16 | C17 | C19 | H16 | 92.3° | 89.4° |
| C16 | C17 | C19 | H17 | 147.7° | 30.7° |
| C16 | C17 | C19 | H18 | 27.7° | 150.6° |
| C17 | C16 | O2 | H19 | 1.5° | 89.7° |
| C14 | C13 | C12 | C17 | 1.5° | 0.2° |
| C14 | C13 | C12 | C20 | 179.0° | 179.8° |
| C14 | C13 | C12 | C6 | 175.3° | 179.7° |
| C13 | C14 | C15 | H6 | 179.4° | 179.7° |
| C14 | C13 | C20 | H7 | 89.5° | 90.2° |
| C14 | C13 | C20 | H8 | 150.6° | 29.8° |
| C14 | C13 | C20 | H9 | 30.5° | 149.8° |
| C19 | C17 | C12 | C13 | 178.2° | 179.9° |
| C19 | C17 | C12 | C6 | 7.8° | 0.0° |
| C17 | C19 | H16 | H17 | 120.0° | 120.1° |
| C17 | C19 | H16 | H18 | 120.0° | 120.0° |
| C17 | C19 | H17 | H18 | 120.0° | 120.0° |
| C17 | C12 | C13 | C6 | 173.8° | 180.0° |
| C17 | C12 | C13 | C20 | 179.6° | 180.0° |
| C17 | C12 | C6 | C5 | 77.8° | 90.1° |
| C17 | C12 | C6 | C1 | 102.8° | 90.0° |
| C12 | C17 | C19 | H16 | 92.0° | 90.0° |
| C12 | C17 | C19 | H17 | 27.9° | 150.0° |
| C12 | C17 | C19 | H18 | 147.9° | 30.0° |
| C13 | C12 | C6 | C5 | 96.1° | 89.9° |
| C13 | C12 | C6 | C1 | 83.4° | 90.1° |
| C12 | C13 | C20 | H7 | 89.5° | 90.0° |
| C12 | C13 | C20 | H8 | 30.5° | 150.0° |
| C12 | C13 | C20 | H9 | 150.5° | 30.0° |
| C12 | C13 | C14 | H13 | 179.4° | 180.0° |
| C20 | C13 | C12 | C6 | 5.7° | 0.0° |
| C13 | C20 | H7 | H8 | 120.0° | 120.0° |
| C13 | C20 | H7 | H9 | 120.0° | 120.0° |
| C13 | C20 | H8 | H9 | 120.0° | 120.0° |
| C20 | C13 | C14 | H13 | 0.5° | 0.3° |
| C12 | C6 | C5 | C1 | 179.4° | 180.0° |
| C12 | C6 | C1 | N3 | 4.0° | 0.0° |
| C12 | C6 | C5 | C4 | 178.9° | 179.9° |
| C12 | C6 | C1 | C2 | 179.2° | 180.0° |
| C12 | C6 | C5 | H3 | 1.1° | 0.0° |
| C5 | C6 | C1 | N3 | 176.7° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 1.4° | 0.0° |
| C6 | C5 | C4 | C7 | 178.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.2° |
| C6 | C1 | N3 | C2 | 175.1° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C6 | C1 | C2 | C3 | 4.0° | 0.3° |
| C6 | C1 | C2 | C18 | 179.9° | 180.0° |
| C6 | C1 | N3 | H1 | 180.0° | 5.6° |
| C6 | C1 | N3 | H2 | 60.0° | 174.5° |
| C1 | C6 | C5 | H3 | 179.5° | 180.0° |
| N3 | C1 | C2 | C3 | 179.4° | 179.7° |
| N3 | C1 | C2 | C18 | 4.6° | 0.0° |
| C1 | N3 | H1 | H2 | 120.0° | 179.9° |
| C5 | C4 | C7 | C11 | 12.9° | 0.3° |
| C5 | C4 | C7 | C3 | 178.5° | 179.8° |
| C5 | C4 | C3 | C2 | 2.6° | 0.5° |
| C5 | C4 | C7 | C8 | 170.6° | 179.8° |
| C5 | C4 | C3 | H10 | 177.4° | 179.8° |
| C1 | C2 | C3 | C4 | 4.8° | 0.6° |
| C1 | C2 | C3 | C18 | 175.9° | 179.7° |
| C1 | C2 | C18 | O1 | 13.5° | 6.3° |
| C1 | C2 | C18 | N2 | 168.1° | 173.7° |
| C2 | C1 | N3 | H1 | 4.9° | 174.5° |
| C2 | C1 | N3 | H2 | 124.9° | 5.5° |
| C1 | C2 | C3 | H10 | 175.2° | 179.7° |
| C10 | C11 | C7 | H12 | 180.0° | 180.0° |
| C10 | C11 | C7 | C4 | 178.6° | 180.0° |
| C11 | C10 | N1 | H5 | 180.0° | 180.0° |
| C10 | C11 | C7 | C8 | 4.9° | 0.1° |
| C11 | C10 | N1 | C9 | 0.9° | 0.0° |
| C11 | C7 | C4 | C8 | 176.4° | 179.9° |
| C11 | C7 | C4 | C3 | 168.6° | 179.9° |
| C7 | C11 | C10 | N1 | 3.4° | 0.0° |
| C11 | C7 | C8 | C9 | 4.0° | 0.1° |
| C11 | C7 | C8 | H4 | 176.1° | 180.0° |
| C7 | C11 | C10 | H5 | 176.6° | 180.0° |
| C7 | C4 | C3 | C2 | 178.8° | 179.7° |
| C4 | C7 | C8 | C9 | 179.7° | 180.0° |
| C7 | C4 | C5 | H3 | 1.4° | 0.0° |
| C4 | C7 | C8 | H4 | 0.3° | 0.1° |
| C7 | C4 | C3 | H10 | 1.2° | 0.0° |
| C4 | C7 | C11 | H12 | 1.4° | 0.0° |
| C4 | C3 | C2 | H10 | 180.0° | 179.7° |
| C4 | C3 | C2 | C18 | 179.3° | 179.8° |
| C3 | C4 | C7 | C8 | 7.9° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C10 | N1 | C9 | C8 | 0.1° | 0.0° |
| C10 | N1 | C9 | H11 | 179.9° | 179.9° |
| N1 | C10 | C11 | H12 | 176.6° | 180.0° |
| C3 | C2 | C18 | O1 | 162.5° | 174.0° |
| C3 | C2 | C18 | N2 | 15.9° | 5.9° |
| C2 | C18 | O1 | N2 | 178.4° | 180.0° |
| C18 | C2 | C3 | H10 | 0.7° | 0.1° |
| C2 | C18 | N2 | H14 | 178.5° | 0.0° |
| C2 | C18 | N2 | H15 | 1.5° | 180.0° |
| C7 | C8 | C9 | N1 | 1.4° | 0.1° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | H11 | 178.6° | 180.0° |
| C8 | C7 | C11 | H12 | 175.1° | 180.0° |
| O1 | C18 | N2 | H14 | 0.0° | 180.0° |
| O1 | C18 | N2 | H15 | 180.0° | 0.1° |
| C18 | N2 | H14 | H15 | 180.0° | 179.9° |
| N1 | C9 | C8 | H11 | 180.0° | 179.9° |
| N1 | C9 | C8 | H4 | 178.6° | 180.0° |
| C9 | N1 | C10 | H5 | 179.1° | 180.0° |
| H4 | C8 | C9 | H11 | 1.4° | 0.1° |
| H5 | C10 | C11 | H12 | 3.4° | 0.0° |
| H6 | C15 | C14 | H13 | 0.6° | 0.3° |
| H7 | C20 | H8 | H9 | 120.0° | 119.9° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
