A1JFZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| O17 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
| O17 | C15 | sing | 1.34Å | 1.38Å | Aromatic |
| C2 | C11 | sing | 1.47Å | 1.49Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| C11 | C12 | doub | 1.37Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | C14 | doub | 1.35Å | 1.34Å | Aromatic |
| C12 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C4 | N3 | sing | 1.47Å | 1.47Å | |
| C4 | C8 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| N3 | C10 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.55Å | 1.51Å | |
| C10 | C9 | sing | 1.55Å | 1.53Å | |
| C5 | N6 | sing | 1.47Å | 1.49Å | |
| N6 | C7 | sing | 1.47Å | 1.48Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C7 | H7C | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C13 | H13C | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16C | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C11 | 117.8° | 119.9° |
| O1 | C2 | N3 | 121.2° | 120.0° |
| C11 | O17 | C15 | 106.6° | 109.4° |
| O17 | C11 | C2 | 118.4° | 125.9° |
| O17 | C11 | C12 | 109.8° | 108.0° |
| O17 | C15 | C16 | 116.3° | 125.6° |
| O17 | C15 | C14 | 109.6° | 108.8° |
| C11 | C2 | N3 | 120.9° | 120.1° |
| C2 | C11 | C12 | 131.7° | 126.0° |
| C2 | N3 | C4 | 121.6° | 125.7° |
| C2 | N3 | C10 | 127.1° | 125.6° |
| C11 | C12 | C14 | 106.3° | 106.7° |
| C11 | C12 | C13 | 128.7° | 126.6° |
| C16 | C15 | C14 | 134.2° | 125.6° |
| C15 | C16 | H16C | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C14 | C12 | 107.7° | 107.1° |
| C15 | C14 | H14 | 126.1° | 126.4° |
| C14 | C12 | C13 | 125.0° | 126.7° |
| C12 | C14 | H14 | 126.1° | 126.5° |
| C12 | C13 | H13C | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| N3 | C4 | C8 | 102.5° | 107.3° |
| N3 | C4 | C5 | 110.8° | 109.8° |
| C4 | N3 | C10 | 111.3° | 108.7° |
| N3 | C4 | H4 | 109.9° | 109.9° |
| C8 | C4 | C5 | 114.8° | 109.9° |
| C4 | C8 | C9 | 102.5° | 103.0° |
| C8 | C4 | H4 | 109.2° | 109.9° |
| C4 | C8 | H8B | 111.2° | 110.8° |
| C4 | C8 | H8A | 111.2° | 110.7° |
| C4 | C5 | N6 | 113.3° | 109.4° |
| C5 | C4 | H4 | 109.5° | 110.0° |
| C4 | C5 | H5A | 108.5° | 109.5° |
| C4 | C5 | H5B | 108.5° | 109.4° |
| N3 | C10 | C9 | 103.2° | 104.8° |
| N3 | C10 | H10A | 111.0° | 110.4° |
| N3 | C10 | H10B | 111.0° | 110.3° |
| C8 | C9 | C10 | 102.9° | 101.6° |
| C9 | C8 | H8B | 111.2° | 110.7° |
| C9 | C8 | H8A | 111.2° | 110.7° |
| C8 | C9 | H9B | 111.1° | 111.0° |
| C8 | C9 | H9A | 111.1° | 111.0° |
| C9 | C10 | H10A | 111.0° | 110.4° |
| C9 | C10 | H10B | 111.0° | 110.4° |
| C10 | C9 | H9B | 111.1° | 111.0° |
| C10 | C9 | H9A | 111.1° | 111.0° |
| C5 | N6 | C7 | 113.2° | 111.0° |
| N6 | C5 | H5A | 108.5° | 109.5° |
| N6 | C5 | H5B | 108.5° | 109.5° |
| C5 | N6 | H6 | 108.5° | 111.0° |
| N6 | C7 | H7C | 109.5° | 109.4° |
| N6 | C7 | H7B | 109.5° | 109.4° |
| N6 | C7 | H7A | 109.5° | 109.5° |
| C7 | N6 | H6 | 108.6° | 111.0° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H7C | C7 | H7B | 109.4° | 109.5° |
| H7C | C7 | H7A | 109.4° | 109.5° |
| H7B | C7 | H7A | 109.5° | 109.5° |
| H8B | C8 | H8A | 109.5° | 110.8° |
| H10A | C10 | H10B | 109.5° | 110.4° |
| H13C | C13 | H13B | 109.5° | 109.5° |
| H13C | C13 | H13A | 109.5° | 109.5° |
| H13B | C13 | H13A | 109.4° | 109.5° |
| H16C | C16 | H16B | 109.4° | 109.4° |
| H16C | C16 | H16A | 109.5° | 109.5° |
| H16B | C16 | H16A | 109.5° | 109.5° |
| H9B | C9 | H9A | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C11 | O17 | 157.2° | 179.4° |
| O1 | C2 | C11 | N3 | 178.8° | 180.0° |
| O1 | C2 | C11 | C12 | 25.3° | 0.1° |
| O1 | C2 | N3 | C4 | 5.4° | 4.9° |
| O1 | C2 | N3 | C10 | 175.7° | 174.8° |
| O17 | C11 | C2 | C12 | 177.4° | 179.5° |
| O17 | C11 | C2 | N3 | 24.0° | 0.5° |
| C11 | O17 | C15 | C16 | 179.7° | 179.8° |
| C11 | O17 | C15 | C14 | 0.1° | 0.0° |
| O17 | C11 | C12 | C14 | 0.2° | 0.4° |
| O17 | C11 | C12 | C13 | 179.6° | 179.5° |
| C15 | O17 | C11 | C2 | 177.8° | 179.8° |
| C15 | O17 | C11 | C12 | 0.1° | 0.3° |
| O17 | C15 | C16 | C14 | 179.7° | 179.7° |
| O17 | C15 | C14 | C12 | 0.0° | 0.3° |
| O17 | C15 | C14 | H14 | 180.0° | 179.7° |
| O17 | C15 | C16 | H16C | 0.0° | 89.7° |
| O17 | C15 | C16 | H16B | 120.0° | 30.3° |
| O17 | C15 | C16 | H16A | 120.0° | 150.3° |
| C2 | C11 | C12 | C14 | 177.4° | 180.0° |
| C2 | C11 | C12 | C13 | 2.8° | 0.0° |
| C11 | C2 | N3 | C4 | 175.9° | 175.2° |
| C11 | C2 | N3 | C10 | 3.0° | 5.2° |
| N3 | C2 | C11 | C12 | 153.4° | 180.0° |
| C2 | N3 | C4 | C10 | 179.1° | 179.7° |
| C2 | N3 | C4 | C8 | 161.9° | 178.7° |
| C2 | N3 | C4 | C5 | 75.2° | 62.0° |
| C2 | N3 | C10 | C9 | 172.5° | 155.6° |
| C2 | N3 | C4 | H4 | 45.9° | 59.2° |
| C2 | N3 | C10 | H10A | 68.5° | 36.7° |
| C2 | N3 | C10 | H10B | 53.5° | 85.6° |
| C11 | C12 | C14 | C15 | 0.1° | 0.4° |
| C11 | C12 | C14 | C13 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13C | 90.2° | 90.0° |
| C11 | C12 | C13 | H13B | 149.8° | 150.0° |
| C11 | C12 | C13 | H13A | 29.8° | 30.0° |
| C11 | C12 | C14 | H14 | 179.9° | 179.6° |
| C16 | C15 | C14 | C12 | 179.7° | 180.0° |
| C16 | C15 | C14 | H14 | 0.3° | 0.0° |
| C15 | C16 | H16C | H16B | 120.0° | 120.0° |
| C15 | C16 | H16C | H16A | 120.0° | 120.0° |
| C15 | C16 | H16B | H16A | 120.0° | 120.0° |
| C15 | C14 | C12 | H14 | 180.0° | 180.0° |
| C15 | C14 | C12 | C13 | 179.7° | 179.5° |
| C14 | C15 | C16 | H16C | 179.7° | 90.0° |
| C14 | C15 | C16 | H16B | 60.3° | 150.0° |
| C14 | C15 | C16 | H16A | 59.7° | 30.0° |
| C14 | C12 | C13 | H13C | 90.1° | 90.0° |
| C14 | C12 | C13 | H13B | 29.9° | 30.0° |
| C14 | C12 | C13 | H13A | 149.9° | 150.0° |
| C12 | C13 | H13C | H13B | 120.0° | 120.0° |
| C12 | C13 | H13C | H13A | 120.0° | 120.0° |
| C12 | C13 | H13B | H13A | 120.0° | 120.0° |
| C13 | C12 | C14 | H14 | 0.3° | 0.5° |
| N3 | C4 | C8 | C5 | 120.2° | 119.4° |
| N3 | C4 | C8 | H4 | 116.5° | 119.5° |
| N3 | C4 | C5 | H4 | 121.4° | 121.1° |
| N3 | C4 | C8 | C9 | 36.3° | 22.3° |
| C4 | N3 | C10 | C9 | 8.5° | 24.1° |
| N3 | C4 | C5 | N6 | 175.1° | 175.8° |
| N3 | C4 | C5 | H5A | 54.5° | 64.1° |
| N3 | C4 | C5 | H5B | 64.4° | 55.9° |
| N3 | C4 | C8 | H8B | 155.2° | 96.1° |
| N3 | C4 | C8 | H8A | 82.6° | 140.6° |
| C4 | N3 | C10 | H10A | 110.5° | 143.0° |
| C4 | N3 | C10 | H10B | 127.5° | 94.8° |
| C8 | C4 | C5 | H4 | 123.2° | 121.1° |
| C8 | C4 | N3 | C10 | 17.2° | 1.0° |
| C4 | C8 | C9 | H8B | 118.9° | 118.4° |
| C4 | C8 | C9 | H8A | 118.9° | 118.3° |
| C4 | C8 | C9 | C10 | 42.1° | 35.5° |
| C8 | C4 | C5 | N6 | 59.6° | 66.4° |
| C8 | C4 | C5 | H5A | 61.0° | 53.6° |
| C8 | C4 | C5 | H5B | 179.8° | 173.6° |
| C4 | C8 | H8B | H8A | 123.3° | 123.2° |
| C4 | C8 | C9 | H9B | 76.9° | 153.6° |
| C4 | C8 | C9 | H9A | 161.0° | 82.5° |
| C5 | C4 | N3 | C10 | 105.7° | 118.4° |
| C5 | C4 | C8 | C9 | 83.9° | 141.6° |
| C4 | C5 | N6 | H5A | 120.6° | 120.0° |
| C4 | C5 | N6 | H5B | 120.6° | 119.9° |
| C4 | C5 | N6 | C7 | 173.4° | 174.8° |
| C4 | C5 | H5A | H5B | 118.2° | 119.9° |
| C5 | C4 | C8 | H8B | 35.0° | 23.2° |
| C5 | C4 | C8 | H8A | 157.2° | 100.1° |
| C4 | C5 | N6 | H6 | 52.9° | 61.2° |
| N3 | C10 | C9 | C8 | 31.3° | 37.0° |
| N3 | C10 | C9 | H10A | 119.0° | 118.9° |
| N3 | C10 | C9 | H10B | 119.0° | 118.8° |
| C10 | N3 | C4 | H4 | 133.1° | 120.4° |
| N3 | C10 | H10A | H10B | 122.9° | 122.2° |
| N3 | C10 | C9 | H9B | 87.7° | 155.0° |
| N3 | C10 | C9 | H9A | 150.2° | 81.1° |
| C8 | C9 | C10 | H9B | 118.9° | 118.1° |
| C8 | C9 | C10 | H9A | 118.9° | 118.1° |
| C9 | C8 | C4 | H4 | 152.8° | 97.2° |
| C9 | C8 | H8B | H8A | 123.2° | 123.2° |
| C8 | C9 | C10 | H10A | 87.7° | 155.9° |
| C8 | C9 | C10 | H10B | 150.3° | 81.8° |
| C8 | C9 | H9B | H9A | 123.1° | 123.9° |
| C10 | C9 | C8 | H8B | 160.9° | 82.9° |
| C10 | C9 | C8 | H8A | 76.8° | 153.9° |
| C9 | C10 | H10A | H10B | 122.9° | 122.3° |
| C10 | C9 | H9B | H9A | 123.0° | 123.9° |
| C5 | N6 | C7 | H6 | 120.5° | 124.0° |
| N6 | C5 | C4 | H4 | 63.6° | 54.7° |
| N6 | C5 | H5A | H5B | 118.3° | 120.1° |
| C5 | N6 | C7 | H7C | 180.0° | 180.0° |
| C5 | N6 | C7 | H7B | 60.0° | 60.0° |
| C5 | N6 | C7 | H7A | 60.0° | 60.0° |
| C7 | N6 | C5 | H5A | 66.0° | 54.8° |
| C7 | N6 | C5 | H5B | 52.9° | 65.3° |
| N6 | C7 | H7C | H7B | 120.0° | 120.0° |
| N6 | C7 | H7C | H7A | 120.0° | 120.0° |
| N6 | C7 | H7B | H7A | 120.0° | 120.0° |
| H4 | C4 | C5 | H5A | 175.9° | 174.7° |
| H4 | C4 | C5 | H5B | 57.0° | 65.3° |
| H4 | C4 | C8 | H8B | 88.3° | 144.4° |
| H4 | C4 | C8 | H8A | 33.9° | 21.1° |
| H5A | C5 | N6 | H6 | 173.4° | 178.8° |
| H5B | C5 | N6 | H6 | 67.7° | 58.7° |
| H7C | C7 | H7B | H7A | 120.0° | 120.1° |
| H7C | C7 | N6 | H6 | 59.5° | 56.1° |
| H7B | C7 | N6 | H6 | 179.4° | 176.1° |
| H7A | C7 | N6 | H6 | 60.5° | 64.0° |
| H8B | C8 | C9 | H9B | 42.0° | 35.2° |
| H8B | C8 | C9 | H9A | 80.2° | 159.1° |
| H8A | C8 | C9 | H9B | 164.2° | 88.1° |
| H8A | C8 | C9 | H9A | 42.1° | 35.8° |
| H10A | C10 | C9 | H9B | 153.3° | 86.1° |
| H10A | C10 | C9 | H9A | 31.2° | 37.8° |
| H10B | C10 | C9 | H9B | 31.3° | 36.3° |
| H10B | C10 | C9 | H9A | 90.8° | 160.1° |
| H13C | C13 | H13B | H13A | 120.0° | 120.0° |
| H16C | C16 | H16B | H16A | 120.0° | 120.0° |
