I9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
| C02 | N07 | doub | 1.31Å | 1.32Å | Aromatic |
| C03 | C04 | doub | 1.35Å | 1.39Å | Aromatic |
| N07 | N06 | sing | 1.40Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C04 | N06 | sing | 1.35Å | 1.34Å | Aromatic |
| N06 | C08 | sing | 1.40Å | 1.34Å | |
| C08 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | F27 | sing | 1.35Å | 1.36Å | |
| C26 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | F11 | sing | 1.35Å | 1.36Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| O15 | C14 | doub | 1.21Å | 1.19Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | N16 | sing | 1.35Å | 1.46Å | |
| N16 | C17 | sing | 1.39Å | 1.45Å | |
| N18 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
| N18 | O19 | sing | 1.21Å | 1.36Å | Aromatic |
| C17 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| O19 | C20 | sing | 1.33Å | 1.38Å | Aromatic |
| C25 | C20 | doub | 1.35Å | 1.37Å | Aromatic |
| C25 | C24 | sing | 1.50Å | 1.55Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C24 | C23 | sing | 1.54Å | 1.55Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.08Å | 1.08Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| N16 | H18 | sing | 0.97Å | 1.00Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 126.4° | 125.9° |
| C01 | C02 | N07 | 126.3° | 125.9° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C02 | C01 | H12 | 109.5° | 109.4° |
| C03 | C02 | N07 | 107.3° | 108.2° |
| C02 | C03 | C04 | 107.2° | 107.9° |
| C02 | C03 | H13 | 126.4° | 126.0° |
| C02 | N07 | N06 | 110.1° | 108.2° |
| C03 | C04 | C05 | 123.1° | 126.1° |
| C03 | C04 | N06 | 107.7° | 107.7° |
| C04 | C03 | H13 | 126.4° | 126.1° |
| N07 | N06 | C04 | 107.7° | 107.9° |
| N07 | N06 | C08 | 123.1° | 126.0° |
| C05 | C04 | N06 | 129.2° | 126.2° |
| C04 | C05 | H14 | 109.5° | 109.4° |
| C04 | C05 | H15 | 109.5° | 109.5° |
| C04 | C05 | H16 | 109.5° | 109.5° |
| C04 | N06 | C08 | 129.2° | 126.1° |
| N06 | C08 | C28 | 118.2° | 120.0° |
| N06 | C08 | C09 | 123.3° | 120.0° |
| C28 | C08 | C09 | 118.5° | 119.9° |
| C08 | C28 | C26 | 121.2° | 119.9° |
| C08 | C28 | H9 | 119.4° | 120.1° |
| C08 | C09 | C10 | 120.2° | 120.0° |
| C08 | C09 | H17 | 119.9° | 120.0° |
| C28 | C26 | F27 | 119.8° | 120.0° |
| C28 | C26 | C12 | 119.9° | 120.0° |
| C26 | C28 | H9 | 119.4° | 120.0° |
| C09 | C10 | C12 | 120.7° | 120.1° |
| C09 | C10 | F11 | 119.9° | 120.0° |
| C10 | C09 | H17 | 119.9° | 120.0° |
| F27 | C26 | C12 | 120.3° | 120.0° |
| C26 | C12 | C10 | 119.4° | 120.0° |
| C26 | C12 | C13 | 120.1° | 119.9° |
| C12 | C10 | F11 | 119.4° | 119.9° |
| C10 | C12 | C13 | 120.5° | 120.0° |
| C12 | C13 | C14 | 112.7° | 109.5° |
| C12 | C13 | H1 | 108.7° | 109.5° |
| C12 | C13 | H2 | 108.7° | 109.5° |
| O15 | C14 | C13 | 119.8° | 120.0° |
| O15 | C14 | N16 | 121.6° | 120.0° |
| C13 | C14 | N16 | 118.6° | 120.0° |
| C14 | C13 | H1 | 108.7° | 109.5° |
| C14 | C13 | H2 | 108.7° | 109.4° |
| C14 | N16 | C17 | 122.2° | 120.0° |
| C14 | N16 | H18 | 118.9° | 120.0° |
| N16 | C17 | N18 | 127.3° | 127.1° |
| N16 | C17 | C25 | 124.5° | 127.1° |
| C17 | N16 | H18 | 118.9° | 120.0° |
| C17 | N18 | O19 | 109.1° | 111.5° |
| N18 | C17 | C25 | 108.2° | 105.8° |
| N18 | O19 | C20 | 108.6° | 111.5° |
| C17 | C25 | C20 | 106.8° | 104.6° |
| C17 | C25 | C24 | 130.1° | 130.4° |
| O19 | C20 | C25 | 107.4° | 106.6° |
| O19 | C20 | C21 | 130.7° | 129.6° |
| C20 | C25 | C24 | 123.1° | 125.0° |
| C25 | C20 | C21 | 121.9° | 123.8° |
| C25 | C24 | C23 | 114.2° | 108.1° |
| C25 | C24 | H7 | 108.3° | 109.5° |
| C25 | C24 | H8 | 108.3° | 110.1° |
| C20 | C21 | C22 | 113.7° | 108.3° |
| C20 | C21 | H3 | 108.4° | 109.8° |
| C20 | C21 | H4 | 108.4° | 109.7° |
| C24 | C23 | C22 | 113.5° | 109.4° |
| C23 | C24 | H7 | 108.3° | 109.7° |
| C23 | C24 | H8 | 108.3° | 109.7° |
| C24 | C23 | H19 | 108.4° | 109.5° |
| C24 | C23 | H20 | 108.5° | 109.4° |
| C21 | C22 | C23 | 113.1° | 109.7° |
| C22 | C21 | H3 | 108.4° | 109.7° |
| C22 | C21 | H4 | 108.4° | 109.6° |
| C21 | C22 | H5 | 108.6° | 109.5° |
| C21 | C22 | H6 | 108.6° | 109.4° |
| C23 | C22 | H5 | 108.6° | 109.4° |
| C23 | C22 | H6 | 108.5° | 109.4° |
| C22 | C23 | H19 | 108.5° | 109.5° |
| C22 | C23 | H20 | 108.4° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C21 | H4 | 109.5° | 109.7° |
| H5 | C22 | H6 | 109.5° | 109.4° |
| H7 | C24 | H8 | 109.5° | 109.8° |
| H10 | C01 | H11 | 109.4° | 109.5° |
| H10 | C01 | H12 | 109.4° | 109.5° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H14 | C05 | H15 | 109.5° | 109.5° |
| H14 | C05 | H16 | 109.4° | 109.5° |
| H15 | C05 | H16 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N07 | 179.9° | 179.8° |
| C01 | C02 | C03 | C04 | 179.8° | 180.0° |
| C01 | C02 | N07 | N06 | 179.8° | 179.9° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H12 | 120.0° | 120.0° |
| C02 | C01 | H11 | H12 | 120.0° | 119.9° |
| C01 | C02 | C03 | H13 | 0.3° | 0.0° |
| C02 | C03 | C04 | H13 | 180.0° | 180.0° |
| C03 | C02 | N07 | N06 | 0.3° | 0.4° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C04 | N06 | 0.5° | 0.0° |
| C03 | C02 | C01 | H10 | 179.9° | 90.0° |
| C03 | C02 | C01 | H11 | 59.9° | 150.0° |
| C03 | C02 | C01 | H12 | 60.2° | 30.0° |
| N07 | C02 | C03 | C04 | 0.1° | 0.2° |
| C02 | N07 | N06 | C04 | 0.6° | 0.4° |
| C02 | N07 | N06 | C08 | 179.1° | 179.8° |
| N07 | C02 | C01 | H10 | 0.0° | 90.3° |
| N07 | C02 | C01 | H11 | 120.0° | 29.7° |
| N07 | C02 | C01 | H12 | 120.0° | 149.7° |
| N07 | C02 | C03 | H13 | 179.9° | 179.8° |
| C03 | C04 | N06 | N07 | 0.7° | 0.2° |
| C03 | C04 | C05 | N06 | 179.3° | 180.0° |
| C03 | C04 | N06 | C08 | 179.0° | 180.0° |
| C03 | C04 | C05 | H14 | 90.3° | 95.2° |
| C03 | C04 | C05 | H15 | 149.7° | 144.9° |
| C03 | C04 | C05 | H16 | 29.7° | 24.8° |
| N07 | N06 | C04 | C05 | 179.9° | 179.8° |
| N07 | N06 | C04 | C08 | 178.3° | 179.8° |
| N07 | N06 | C08 | C28 | 35.0° | 137.7° |
| N07 | N06 | C08 | C09 | 144.9° | 41.5° |
| C05 | C04 | N06 | C08 | 1.6° | 0.0° |
| C05 | C04 | C03 | H13 | 0.1° | 0.0° |
| C04 | C05 | H14 | H15 | 120.0° | 120.0° |
| C04 | C05 | H14 | H16 | 120.0° | 120.0° |
| C04 | C05 | H15 | H16 | 120.0° | 120.0° |
| C04 | N06 | C08 | C28 | 143.1° | 42.1° |
| C04 | N06 | C08 | C09 | 37.1° | 138.7° |
| N06 | C04 | C03 | H13 | 179.5° | 180.0° |
| N06 | C04 | C05 | H14 | 90.4° | 84.9° |
| N06 | C04 | C05 | H15 | 29.6° | 35.1° |
| N06 | C04 | C05 | H16 | 149.6° | 155.2° |
| N06 | C08 | C28 | C09 | 179.9° | 179.2° |
| N06 | C08 | C28 | C26 | 179.9° | 180.0° |
| N06 | C08 | C09 | C10 | 179.6° | 179.7° |
| N06 | C08 | C28 | H9 | 0.1° | 0.5° |
| N06 | C08 | C09 | H17 | 0.4° | 0.3° |
| C08 | C28 | C26 | H9 | 180.0° | 179.4° |
| C28 | C08 | C09 | C10 | 0.5° | 0.5° |
| C08 | C28 | C26 | F27 | 179.9° | 179.5° |
| C08 | C28 | C26 | C12 | 0.1° | 0.5° |
| C28 | C08 | C09 | H17 | 179.5° | 179.5° |
| C09 | C08 | C28 | C26 | 0.2° | 0.8° |
| C08 | C09 | C10 | H17 | 180.0° | 180.0° |
| C08 | C09 | C10 | C12 | 0.5° | 0.0° |
| C08 | C09 | C10 | F11 | 179.8° | 179.7° |
| C09 | C08 | C28 | H9 | 179.8° | 179.8° |
| C28 | C26 | F27 | C12 | 179.9° | 180.0° |
| C28 | C26 | C12 | C10 | 0.1° | 0.0° |
| C28 | C26 | C12 | C13 | 179.9° | 180.0° |
| C09 | C10 | C12 | C26 | 0.2° | 0.2° |
| C09 | C10 | C12 | F11 | 179.7° | 179.7° |
| C09 | C10 | C12 | C13 | 179.8° | 179.7° |
| F27 | C26 | C12 | C10 | 179.9° | 180.0° |
| F27 | C26 | C12 | C13 | 0.2° | 0.0° |
| F27 | C26 | C28 | H9 | 0.1° | 0.0° |
| C26 | C12 | C10 | C13 | 180.0° | 179.9° |
| C26 | C12 | C10 | F11 | 179.9° | 180.0° |
| C26 | C12 | C13 | C14 | 93.5° | 90.0° |
| C26 | C12 | C13 | H1 | 146.0° | 30.0° |
| C26 | C12 | C13 | H2 | 27.0° | 150.0° |
| C12 | C26 | C28 | H9 | 180.0° | 180.0° |
| C10 | C12 | C13 | C14 | 86.5° | 89.9° |
| C10 | C12 | C13 | H1 | 34.0° | 150.0° |
| C10 | C12 | C13 | H2 | 153.0° | 30.0° |
| C12 | C10 | C09 | H17 | 179.5° | 180.0° |
| F11 | C10 | C12 | C13 | 0.1° | 0.0° |
| F11 | C10 | C09 | H17 | 0.2° | 0.2° |
| C12 | C13 | C14 | O15 | 67.0° | 0.1° |
| C12 | C13 | C14 | H1 | 120.5° | 120.0° |
| C12 | C13 | C14 | H2 | 120.5° | 120.0° |
| C12 | C13 | C14 | N16 | 113.1° | 180.0° |
| C12 | C13 | H1 | H2 | 118.5° | 120.0° |
| O15 | C14 | C13 | N16 | 179.9° | 179.9° |
| O15 | C14 | N16 | C17 | 0.5° | 0.1° |
| O15 | C14 | C13 | H1 | 172.5° | 120.0° |
| O15 | C14 | C13 | H2 | 53.5° | 120.1° |
| O15 | C14 | N16 | H18 | 179.5° | 180.0° |
| C13 | C14 | N16 | C17 | 179.4° | 180.0° |
| C14 | C13 | H1 | H2 | 118.5° | 119.9° |
| C13 | C14 | N16 | H18 | 0.6° | 0.1° |
| C14 | N16 | C17 | H18 | 180.0° | 180.0° |
| C14 | N16 | C17 | N18 | 1.3° | 0.3° |
| C14 | N16 | C17 | C25 | 178.0° | 179.9° |
| N16 | C14 | C13 | H1 | 7.4° | 59.9° |
| N16 | C14 | C13 | H2 | 126.5° | 60.0° |
| N16 | C17 | N18 | C25 | 179.4° | 179.8° |
| N16 | C17 | N18 | O19 | 179.6° | 179.8° |
| N16 | C17 | C25 | C20 | 179.5° | 179.7° |
| N16 | C17 | C25 | C24 | 0.4° | 0.1° |
| C17 | N18 | O19 | C20 | 0.2° | 0.1° |
| N18 | C17 | C25 | C20 | 0.1° | 0.1° |
| N18 | C17 | C25 | C24 | 179.8° | 179.9° |
| N18 | C17 | N16 | H18 | 178.7° | 179.7° |
| O19 | N18 | C17 | C25 | 0.2° | 0.0° |
| N18 | O19 | C20 | C25 | 0.2° | 0.1° |
| N18 | O19 | C20 | C21 | 179.9° | 180.0° |
| C17 | C25 | C20 | O19 | 0.1° | 0.1° |
| C17 | C25 | C20 | C24 | 179.9° | 179.8° |
| C17 | C25 | C20 | C21 | 179.9° | 179.9° |
| C17 | C25 | C24 | C23 | 173.7° | 163.6° |
| C17 | C25 | C24 | H7 | 53.1° | 44.2° |
| C17 | C25 | C24 | H8 | 65.6° | 76.5° |
| C25 | C17 | N16 | H18 | 2.0° | 0.0° |
| O19 | C20 | C25 | C21 | 179.8° | 179.9° |
| O19 | C20 | C25 | C24 | 179.9° | 180.0° |
| O19 | C20 | C21 | C22 | 160.2° | 163.3° |
| O19 | C20 | C21 | H3 | 39.5° | 76.9° |
| O19 | C20 | C21 | H4 | 79.2° | 43.7° |
| C20 | C25 | C24 | C23 | 6.4° | 16.6° |
| C25 | C20 | C21 | C22 | 20.1° | 16.8° |
| C25 | C20 | C21 | H3 | 140.7° | 103.0° |
| C25 | C20 | C21 | H4 | 100.6° | 136.4° |
| C20 | C25 | C24 | H7 | 127.1° | 136.0° |
| C20 | C25 | C24 | H8 | 114.3° | 103.3° |
| C24 | C25 | C20 | C21 | 0.3° | 0.1° |
| C25 | C24 | C23 | H7 | 120.7° | 119.3° |
| C25 | C24 | C23 | H8 | 120.7° | 120.1° |
| C25 | C24 | C23 | C22 | 32.0° | 49.6° |
| C25 | C24 | H7 | H8 | 117.9° | 120.9° |
| C25 | C24 | C23 | H19 | 88.6° | 70.4° |
| C25 | C24 | C23 | H20 | 152.6° | 169.5° |
| C20 | C21 | C22 | H3 | 120.6° | 119.8° |
| C20 | C21 | C22 | H4 | 120.6° | 119.7° |
| C20 | C21 | C22 | C23 | 45.7° | 50.1° |
| C20 | C21 | H3 | H4 | 118.1° | 120.6° |
| C20 | C21 | C22 | H5 | 74.9° | 170.1° |
| C20 | C21 | C22 | H6 | 166.2° | 70.0° |
| C24 | C23 | C22 | C21 | 52.4° | 70.0° |
| C24 | C23 | C22 | H19 | 120.6° | 120.0° |
| C24 | C23 | C22 | H20 | 120.6° | 119.9° |
| C24 | C23 | C22 | H5 | 68.2° | 169.9° |
| C24 | C23 | C22 | H6 | 172.9° | 50.0° |
| C23 | C24 | H7 | H8 | 117.8° | 120.6° |
| C24 | C23 | H19 | H20 | 118.2° | 120.0° |
| C21 | C22 | C23 | H5 | 120.5° | 120.1° |
| C21 | C22 | C23 | H6 | 120.6° | 120.0° |
| C22 | C21 | H3 | H4 | 118.1° | 120.5° |
| C21 | C22 | H5 | H6 | 118.4° | 119.9° |
| C21 | C22 | C23 | H19 | 68.2° | 50.0° |
| C21 | C22 | C23 | H20 | 173.0° | 170.1° |
| C23 | C22 | C21 | H3 | 166.3° | 69.8° |
| C23 | C22 | C21 | H4 | 75.0° | 169.7° |
| C23 | C22 | H5 | H6 | 118.3° | 119.9° |
| C22 | C23 | C24 | H7 | 152.7° | 168.9° |
| C22 | C23 | C24 | H8 | 88.7° | 70.5° |
| C22 | C23 | H19 | H20 | 118.2° | 120.1° |
| H3 | C21 | C22 | H5 | 45.7° | 50.3° |
| H3 | C21 | C22 | H6 | 73.2° | 170.2° |
| H4 | C21 | C22 | H5 | 164.5° | 70.2° |
| H4 | C21 | C22 | H6 | 45.5° | 49.7° |
| H5 | C22 | C23 | H19 | 171.2° | 70.1° |
| H5 | C22 | C23 | H20 | 52.4° | 50.0° |
| H6 | C22 | C23 | H19 | 52.3° | 170.0° |
| H6 | C22 | C23 | H20 | 66.5° | 69.9° |
| H7 | C24 | C23 | H19 | 32.1° | 48.9° |
| H7 | C24 | C23 | H20 | 86.7° | 71.2° |
| H8 | C24 | C23 | H19 | 150.7° | 169.5° |
| H8 | C24 | C23 | H20 | 31.9° | 49.5° |
| H10 | C01 | H11 | H12 | 120.0° | 120.0° |
| H14 | C05 | H15 | H16 | 120.0° | 120.0° |
