A1JJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N3 | sing | 1.22Å | 1.22Å | |
| N3 | O2 | doub | 1.22Å | 1.22Å | |
| N3 | C11 | sing | 1.48Å | 1.47Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | doub | 1.35Å | 1.33Å | |
| C9 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | O1 | sing | 1.36Å | 1.35Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.45Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.37Å | 1.36Å | |
| C6 | N2 | doub | 1.32Å | 1.33Å | |
| N1 | C5 | sing | 1.35Å | 1.38Å | |
| N2 | C3 | sing | 1.34Å | 1.38Å | |
| C5 | O | doub | 1.22Å | 1.24Å | |
| C5 | C4 | sing | 1.41Å | 1.43Å | |
| C3 | C4 | doub | 1.36Å | 1.38Å | |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C4 | C | sing | 1.51Å | 1.51Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| N | C15 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N3 | O2 | 123.3° | 120.0° |
| O3 | N3 | C11 | 118.4° | 120.0° |
| O2 | N3 | C11 | 118.3° | 120.0° |
| N3 | C11 | C10 | 116.8° | 120.0° |
| N3 | C11 | C12 | 121.4° | 119.9° |
| C11 | C10 | C9 | 119.9° | 119.9° |
| C10 | C11 | C12 | 121.8° | 120.1° |
| C11 | C10 | H16 | 120.1° | 120.0° |
| C10 | C9 | C8 | 121.1° | 120.1° |
| C10 | C9 | C14 | 118.6° | 119.7° |
| C9 | C10 | H16 | 120.1° | 120.1° |
| C11 | C12 | O1 | 125.4° | 119.9° |
| C11 | C12 | C13 | 117.6° | 120.2° |
| C9 | C8 | C7 | 125.9° | 120.0° |
| C8 | C9 | C14 | 120.0° | 120.1° |
| C9 | C8 | H4 | 117.0° | 120.0° |
| C8 | C7 | C6 | 130.5° | 120.0° |
| C8 | C7 | H2 | 114.8° | 120.0° |
| C7 | C8 | H4 | 117.1° | 120.0° |
| C9 | C14 | C13 | 121.2° | 119.9° |
| C9 | C14 | H18 | 119.4° | 120.0° |
| O1 | C12 | C13 | 117.0° | 119.9° |
| C12 | O1 | H6 | 109.5° | 114.0° |
| C12 | C13 | C14 | 120.8° | 120.1° |
| C12 | C13 | H17 | 119.6° | 119.9° |
| C7 | C6 | N1 | 118.6° | 119.6° |
| C7 | C6 | N2 | 118.0° | 119.5° |
| C6 | C7 | H2 | 114.7° | 119.9° |
| C14 | C13 | H17 | 119.6° | 120.0° |
| C13 | C14 | H18 | 119.4° | 120.1° |
| N1 | C6 | N2 | 123.0° | 120.9° |
| C6 | N1 | C5 | 123.1° | 119.5° |
| C6 | N1 | H1 | 118.4° | 120.3° |
| C6 | N2 | C3 | 116.0° | 121.8° |
| N1 | C5 | O | 120.1° | 120.5° |
| N1 | C5 | C4 | 114.8° | 119.0° |
| C5 | N1 | H1 | 118.5° | 120.3° |
| N2 | C3 | C4 | 124.1° | 119.7° |
| N2 | C3 | C2 | 113.1° | 118.4° |
| O | C5 | C4 | 125.0° | 120.5° |
| C5 | C4 | C3 | 118.5° | 119.2° |
| C5 | C4 | C | 119.5° | 118.8° |
| C4 | C3 | C2 | 122.7° | 121.9° |
| C3 | C4 | C | 121.5° | 122.1° |
| C3 | C2 | N | 109.5° | 110.6° |
| C3 | C2 | H11 | 109.5° | 109.3° |
| C3 | C2 | H12 | 109.5° | 109.2° |
| C4 | C | C1 | 109.8° | 110.0° |
| C4 | C | H13 | 109.4° | 109.3° |
| C4 | C | H14 | 109.4° | 109.4° |
| C2 | N | C1 | 110.7° | 110.2° |
| C2 | N | C15 | 109.7° | 111.1° |
| N | C2 | H11 | 109.5° | 109.3° |
| N | C2 | H12 | 109.5° | 109.3° |
| C | C1 | N | 111.1° | 108.5° |
| C | C1 | H7 | 109.0° | 109.6° |
| C | C1 | H8 | 109.1° | 109.7° |
| C1 | C | H13 | 109.4° | 109.4° |
| C1 | C | H14 | 109.4° | 109.4° |
| C1 | N | C15 | 111.4° | 111.0° |
| N | C1 | H7 | 109.1° | 109.6° |
| N | C1 | H8 | 109.1° | 109.8° |
| N | C15 | C16 | 112.4° | 109.5° |
| N | C15 | H19 | 108.7° | 109.5° |
| N | C15 | H20 | 108.7° | 109.5° |
| C18 | C17 | C16 | 120.6° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C17 | C18 | H24 | 119.9° | 120.0° |
| C18 | C17 | H25 | 119.7° | 120.0° |
| C17 | C16 | C15 | 120.6° | 120.0° |
| C17 | C16 | C21 | 118.7° | 120.0° |
| C16 | C17 | H25 | 119.7° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.1° |
| C18 | C19 | H23 | 120.2° | 119.9° |
| C19 | C18 | H24 | 119.9° | 120.0° |
| C15 | C16 | C21 | 120.6° | 120.0° |
| C16 | C15 | H19 | 108.7° | 109.4° |
| C16 | C15 | H20 | 108.7° | 109.4° |
| C16 | C21 | C20 | 120.6° | 120.0° |
| C16 | C21 | H21 | 119.7° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.0° |
| C19 | C20 | H22 | 119.9° | 120.1° |
| C20 | C19 | H23 | 120.1° | 120.0° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C21 | C20 | H22 | 119.9° | 120.0° |
| H7 | C1 | H8 | 109.5° | 109.6° |
| H11 | C2 | H12 | 109.5° | 109.2° |
| H13 | C | H14 | 109.5° | 109.3° |
| H19 | C15 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N3 | O2 | C11 | 178.0° | 180.0° |
| O3 | N3 | C11 | C10 | 3.1° | 0.3° |
| O3 | N3 | C11 | C12 | 174.9° | 180.0° |
| O2 | N3 | C11 | C10 | 174.9° | 179.7° |
| O2 | N3 | C11 | C12 | 7.0° | 0.0° |
| N3 | C11 | C10 | C12 | 178.1° | 179.7° |
| N3 | C11 | C10 | C9 | 178.2° | 180.0° |
| N3 | C11 | C12 | O1 | 0.8° | 0.0° |
| N3 | C11 | C12 | C13 | 179.0° | 180.0° |
| N3 | C11 | C10 | H16 | 1.8° | 0.1° |
| C11 | C10 | C9 | H16 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 172.9° | 180.0° |
| C11 | C10 | C9 | C14 | 1.2° | 0.0° |
| C10 | C11 | C12 | O1 | 178.8° | 179.7° |
| C10 | C11 | C12 | C13 | 1.0° | 0.3° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | C9 | C8 | C14 | 174.0° | 180.0° |
| C10 | C9 | C8 | C7 | 112.1° | 137.6° |
| C10 | C9 | C14 | C13 | 1.8° | 0.3° |
| C10 | C9 | C8 | H4 | 67.9° | 42.5° |
| C10 | C9 | C14 | H18 | 178.2° | 179.9° |
| C11 | C12 | O1 | C13 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | O1 | H6 | 2.1° | 90.0° |
| C12 | C11 | C10 | H16 | 179.8° | 179.8° |
| C11 | C12 | C13 | H17 | 179.6° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 27.1° | 14.8° |
| C8 | C9 | C14 | C13 | 172.4° | 179.7° |
| C9 | C8 | C7 | H2 | 152.9° | 165.3° |
| C8 | C9 | C10 | H16 | 7.1° | 0.1° |
| C8 | C9 | C14 | H18 | 7.6° | 0.1° |
| C7 | C8 | C9 | C14 | 61.9° | 42.3° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | N1 | 24.7° | 173.4° |
| C8 | C7 | C6 | N2 | 148.5° | 6.6° |
| C9 | C14 | C13 | C12 | 1.0° | 0.3° |
| C9 | C14 | C13 | H18 | 180.0° | 179.6° |
| C14 | C9 | C8 | H4 | 118.0° | 137.5° |
| C14 | C9 | C10 | H16 | 178.8° | 179.9° |
| C9 | C14 | C13 | H17 | 179.0° | 179.7° |
| O1 | C12 | C13 | C14 | 179.4° | 180.0° |
| O1 | C12 | C13 | H17 | 0.6° | 0.0° |
| C12 | C13 | C14 | H17 | 180.0° | 180.0° |
| C13 | C12 | O1 | H6 | 178.0° | 90.1° |
| C12 | C13 | C14 | H18 | 179.0° | 179.9° |
| C7 | C6 | N1 | N2 | 172.8° | 179.9° |
| C7 | C6 | N1 | C5 | 167.6° | 179.9° |
| C7 | C6 | N2 | C3 | 168.2° | 179.4° |
| C7 | C6 | N1 | H1 | 12.4° | 0.2° |
| C6 | C7 | C8 | H4 | 152.9° | 165.4° |
| C6 | N1 | C5 | H1 | 180.0° | 179.7° |
| N1 | C6 | N2 | C3 | 4.6° | 0.5° |
| C6 | N1 | C5 | O | 177.8° | 179.7° |
| C6 | N1 | C5 | C4 | 0.1° | 0.3° |
| N1 | C6 | C7 | H2 | 155.3° | 6.7° |
| N2 | C6 | N1 | C5 | 5.2° | 0.2° |
| C6 | N2 | C3 | C4 | 1.0° | 1.0° |
| C6 | N2 | C3 | C2 | 176.3° | 179.4° |
| N2 | C6 | N1 | H1 | 174.8° | 179.9° |
| N2 | C6 | C7 | H2 | 31.5° | 173.3° |
| N1 | C5 | O | C4 | 177.7° | 180.0° |
| N1 | C5 | C4 | C3 | 5.3° | 0.3° |
| N1 | C5 | C4 | C | 166.9° | 179.6° |
| N2 | C3 | C4 | C5 | 6.1° | 0.9° |
| N2 | C3 | C4 | C2 | 177.1° | 179.5° |
| N2 | C3 | C4 | C | 166.0° | 178.9° |
| N2 | C3 | C2 | N | 167.9° | 161.8° |
| N2 | C3 | C2 | H11 | 47.9° | 41.5° |
| N2 | C3 | C2 | H12 | 72.1° | 78.0° |
| O | C5 | C4 | C3 | 172.4° | 179.8° |
| O | C5 | C4 | C | 15.3° | 0.4° |
| O | C5 | N1 | H1 | 2.2° | 0.0° |
| C5 | C4 | C3 | C | 172.1° | 179.8° |
| C5 | C4 | C3 | C2 | 171.0° | 179.6° |
| C5 | C4 | C | C1 | 172.7° | 163.4° |
| C4 | C5 | N1 | H1 | 179.9° | 180.0° |
| C5 | C4 | C | H13 | 52.6° | 76.4° |
| C5 | C4 | C | H14 | 67.3° | 43.2° |
| C4 | C3 | C2 | N | 9.4° | 17.7° |
| C3 | C4 | C | C1 | 0.6° | 16.8° |
| C4 | C3 | C2 | H11 | 129.5° | 138.1° |
| C4 | C3 | C2 | H12 | 110.5° | 102.5° |
| C3 | C4 | C | H13 | 119.4° | 103.4° |
| C3 | C4 | C | H14 | 120.7° | 137.0° |
| C2 | C3 | C4 | C | 16.9° | 0.6° |
| C3 | C2 | N | H11 | 120.0° | 120.3° |
| C3 | C2 | N | H12 | 120.0° | 120.2° |
| C3 | C2 | N | C1 | 51.3° | 52.4° |
| C3 | C2 | N | C15 | 174.7° | 175.9° |
| C3 | C2 | H11 | H12 | 120.0° | 119.4° |
| C4 | C | C1 | H13 | 120.1° | 120.1° |
| C4 | C | C1 | H14 | 120.0° | 120.2° |
| C4 | C | C1 | N | 40.4° | 49.9° |
| C4 | C | C1 | H7 | 79.8° | 69.8° |
| C4 | C | C1 | H8 | 160.6° | 169.8° |
| C4 | C | H13 | H14 | 119.8° | 119.7° |
| C2 | N | C1 | C | 69.6° | 70.6° |
| C2 | N | C1 | C15 | 122.5° | 123.5° |
| C2 | N | C15 | C16 | 82.7° | 66.0° |
| C2 | N | C1 | H7 | 50.6° | 49.1° |
| C2 | N | C1 | H8 | 170.2° | 169.5° |
| N | C2 | H11 | H12 | 120.0° | 119.5° |
| C2 | N | C15 | H19 | 37.7° | 54.0° |
| C2 | N | C15 | H20 | 156.8° | 174.0° |
| C | C1 | N | H7 | 120.2° | 119.7° |
| C | C1 | N | H8 | 120.2° | 119.9° |
| C | C1 | N | C15 | 168.0° | 165.9° |
| C | C1 | H7 | H8 | 119.3° | 120.4° |
| C1 | C | H13 | H14 | 119.9° | 119.8° |
| C1 | N | C15 | C16 | 154.2° | 171.0° |
| N | C1 | H7 | H8 | 119.3° | 120.6° |
| C1 | N | C2 | H11 | 171.3° | 172.7° |
| C1 | N | C2 | H12 | 68.7° | 67.8° |
| N | C1 | C | H13 | 160.5° | 70.2° |
| N | C1 | C | H14 | 79.6° | 170.0° |
| C1 | N | C15 | H19 | 85.4° | 69.1° |
| C1 | N | C15 | H20 | 33.8° | 51.0° |
| N | C15 | C16 | C17 | 143.4° | 90.3° |
| N | C15 | C16 | H19 | 120.4° | 120.0° |
| N | C15 | C16 | H20 | 120.4° | 120.1° |
| N | C15 | C16 | C21 | 39.3° | 89.9° |
| C15 | N | C1 | H7 | 71.8° | 74.4° |
| C15 | N | C1 | H8 | 47.7° | 46.0° |
| C15 | N | C2 | H11 | 65.3° | 63.9° |
| C15 | N | C2 | H12 | 54.7° | 55.6° |
| N | C15 | H19 | H20 | 118.7° | 120.1° |
| C18 | C17 | C16 | H25 | 180.0° | 179.4° |
| C17 | C18 | C19 | H24 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 176.6° | 179.7° |
| C18 | C17 | C16 | C21 | 0.7° | 0.5° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C17 | C18 | C19 | H23 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.3° | 0.6° |
| C17 | C16 | C15 | C21 | 177.3° | 179.8° |
| C17 | C16 | C21 | C20 | 0.9° | 0.2° |
| C17 | C16 | C15 | H19 | 23.0° | 149.7° |
| C17 | C16 | C15 | H20 | 96.2° | 29.8° |
| C17 | C16 | C21 | H21 | 179.1° | 179.7° |
| C16 | C17 | C18 | H24 | 179.7° | 179.7° |
| C18 | C19 | C20 | H23 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C18 | C19 | C20 | H22 | 179.7° | 180.0° |
| C19 | C18 | C17 | H25 | 179.7° | 179.9° |
| C15 | C16 | C21 | C20 | 176.4° | 180.0° |
| C16 | C15 | H19 | H20 | 118.7° | 120.0° |
| C15 | C16 | C21 | H21 | 3.6° | 0.1° |
| C15 | C16 | C17 | H25 | 3.4° | 0.3° |
| C16 | C21 | C20 | C19 | 0.7° | 0.1° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C21 | C16 | C15 | H19 | 159.8° | 30.1° |
| C21 | C16 | C15 | H20 | 81.1° | 150.0° |
| C16 | C21 | C20 | H22 | 179.3° | 180.0° |
| C21 | C16 | C17 | H25 | 179.3° | 179.9° |
| C19 | C20 | C21 | H22 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.3° | 180.0° |
| C20 | C19 | C18 | H24 | 180.0° | 180.0° |
| C21 | C20 | C19 | H23 | 179.8° | 180.0° |
| H2 | C7 | C8 | H4 | 27.1° | 14.6° |
| H7 | C1 | C | H13 | 40.2° | 170.1° |
| H7 | C1 | C | H14 | 160.1° | 50.4° |
| H8 | C1 | C | H13 | 79.3° | 49.7° |
| H8 | C1 | C | H14 | 40.6° | 70.0° |
| H17 | C13 | C14 | H18 | 1.0° | 0.1° |
| H21 | C21 | C20 | H22 | 0.7° | 0.0° |
| H22 | C20 | C19 | H23 | 0.3° | 0.0° |
| H23 | C19 | C18 | H24 | 0.0° | 0.1° |
| H24 | C18 | C17 | H25 | 0.3° | 0.3° |
