1IR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.39Å | |
| O02 | C03 | sing | 1.35Å | 1.40Å | |
| C03 | N04 | doub | 1.31Å | 1.34Å | Aromatic |
| C03 | N11 | sing | 1.36Å | 1.38Å | Aromatic |
| N04 | C05 | sing | 1.36Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C08 | N09 | sing | 1.32Å | 1.32Å | Aromatic |
| N09 | C10 | doub | 1.32Å | 1.37Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.37Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.37Å | |
| C12 | C13 | sing | 1.54Å | 1.50Å | |
| C12 | C15 | sing | 1.54Å | 1.49Å | |
| C13 | C14 | sing | 1.54Å | 1.49Å | |
| C14 | C15 | sing | 1.54Å | 1.50Å | |
| C14 | N16 | sing | 1.46Å | 1.33Å | |
| N16 | C17 | sing | 1.38Å | 1.42Å | |
| C17 | N18 | doub | 1.29Å | 1.34Å | Aromatic |
| C17 | S25 | sing | 1.76Å | 1.74Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.44Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.35Å | Aromatic |
| C20 | C21 | sing | 1.37Å | 1.36Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | S25 | sing | 1.76Å | 1.75Å | Aromatic |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 113.6° | 116.9° |
| O02 | C01 | H01 | 109.5° | 109.5° |
| O02 | C01 | H01A | 109.5° | 109.5° |
| O02 | C01 | H01B | 109.4° | 109.5° |
| O02 | C03 | N04 | 124.5° | 125.1° |
| O02 | C03 | N11 | 126.4° | 125.0° |
| N04 | C03 | N11 | 109.2° | 109.9° |
| C03 | N04 | C05 | 108.2° | 109.5° |
| C03 | N11 | C10 | 107.6° | 107.4° |
| C03 | N11 | C12 | 128.3° | 126.3° |
| N04 | C05 | C06 | 132.8° | 133.8° |
| N04 | C05 | C10 | 107.2° | 107.3° |
| C06 | C05 | C10 | 120.0° | 118.9° |
| C05 | C06 | C07 | 118.5° | 118.2° |
| C05 | C06 | H06 | 120.8° | 120.9° |
| C05 | C10 | N09 | 120.2° | 120.4° |
| C05 | C10 | N11 | 107.8° | 105.9° |
| C06 | C07 | C08 | 119.0° | 119.6° |
| C07 | C06 | H06 | 120.7° | 120.9° |
| C06 | C07 | H07 | 120.5° | 120.2° |
| C07 | C08 | N09 | 121.1° | 121.4° |
| C08 | C07 | H07 | 120.5° | 120.2° |
| C07 | C08 | H08 | 119.5° | 119.3° |
| C08 | N09 | C10 | 121.1° | 121.5° |
| N09 | C08 | H08 | 119.4° | 119.3° |
| N09 | C10 | N11 | 132.0° | 133.7° |
| C10 | N11 | C12 | 124.1° | 126.3° |
| N11 | C12 | C13 | 114.8° | 113.6° |
| N11 | C12 | C15 | 115.2° | 113.6° |
| N11 | C12 | H12 | 113.4° | 112.8° |
| C13 | C12 | C15 | 88.3° | 87.1° |
| C12 | C13 | C14 | 88.3° | 87.1° |
| C13 | C12 | H12 | 111.3° | 113.7° |
| C12 | C13 | H13 | 114.5° | 113.6° |
| C12 | C13 | H13A | 114.5° | 113.6° |
| C12 | C15 | C14 | 88.3° | 87.1° |
| C15 | C12 | H12 | 111.4° | 113.7° |
| C12 | C15 | H15 | 114.5° | 113.6° |
| C12 | C15 | H15A | 114.4° | 113.6° |
| C13 | C14 | C15 | 88.2° | 87.1° |
| C13 | C14 | N16 | 112.9° | 113.6° |
| C14 | C13 | H13 | 114.5° | 113.6° |
| C14 | C13 | H13A | 114.5° | 113.6° |
| C13 | C14 | H14 | 112.5° | 113.6° |
| C15 | C14 | N16 | 112.6° | 113.6° |
| C15 | C14 | H14 | 112.3° | 113.6° |
| C14 | C15 | H15 | 114.5° | 113.6° |
| C14 | C15 | H15A | 114.5° | 113.6° |
| C14 | N16 | C17 | 121.6° | 120.0° |
| N16 | C14 | H14 | 115.4° | 112.9° |
| C14 | N16 | HN16 | 106.3° | 120.0° |
| N16 | C17 | N18 | 127.7° | 124.8° |
| N16 | C17 | S25 | 126.4° | 124.8° |
| C17 | N16 | HN16 | 106.3° | 120.0° |
| N18 | C17 | S25 | 105.9° | 110.4° |
| C17 | N18 | C19 | 116.4° | 117.9° |
| C17 | S25 | C24 | 96.2° | 90.4° |
| N18 | C19 | C20 | 123.5° | 128.8° |
| N18 | C19 | C24 | 116.4° | 112.9° |
| C20 | C19 | C24 | 120.1° | 118.4° |
| C19 | C20 | C21 | 119.0° | 120.5° |
| C19 | C20 | H20 | 120.5° | 119.7° |
| C19 | C24 | C23 | 121.3° | 120.4° |
| C19 | C24 | S25 | 105.0° | 108.4° |
| C20 | C21 | C22 | 120.6° | 120.6° |
| C21 | C20 | H20 | 120.5° | 119.8° |
| C20 | C21 | H21 | 119.7° | 119.7° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C22 | C21 | H21 | 119.7° | 119.7° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C22 | C23 | C24 | 118.9° | 120.2° |
| C23 | C22 | H22 | 120.0° | 120.0° |
| C22 | C23 | H23 | 120.6° | 119.9° |
| C23 | C24 | S25 | 133.7° | 131.1° |
| C24 | C23 | H23 | 120.5° | 120.0° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.5° | 109.4° |
| H01A | C01 | H01B | 109.5° | 109.4° |
| H13 | C13 | H13A | 109.5° | 112.9° |
| H15 | C15 | H15A | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | N04 | 4.2° | 0.1° |
| C01 | O02 | C03 | N11 | 175.6° | 179.7° |
| O02 | C01 | H01 | H01A | 120.0° | 120.0° |
| O02 | C01 | H01 | H01B | 120.0° | 120.0° |
| O02 | C01 | H01A | H01B | 120.0° | 120.0° |
| O02 | C03 | N04 | N11 | 179.8° | 179.7° |
| O02 | C03 | N04 | C05 | 179.9° | 179.9° |
| O02 | C03 | N11 | C10 | 180.0° | 179.9° |
| O02 | C03 | N11 | C12 | 0.5° | 0.0° |
| C03 | O02 | C01 | H01 | 180.0° | 60.0° |
| C03 | O02 | C01 | H01A | 60.0° | 180.0° |
| C03 | O02 | C01 | H01B | 60.0° | 60.0° |
| C03 | N04 | C05 | C06 | 179.8° | 180.0° |
| C03 | N04 | C05 | C10 | 0.2° | 0.0° |
| N04 | C03 | N11 | C10 | 0.2° | 0.4° |
| N04 | C03 | N11 | C12 | 179.7° | 179.7° |
| N11 | C03 | N04 | C05 | 0.3° | 0.3° |
| C03 | N11 | C10 | C05 | 0.1° | 0.4° |
| C03 | N11 | C10 | N09 | 180.0° | 180.0° |
| C03 | N11 | C10 | C12 | 179.5° | 179.9° |
| C03 | N11 | C12 | C13 | 34.4° | 59.9° |
| C03 | N11 | C12 | C15 | 66.1° | 37.5° |
| C03 | N11 | C12 | H12 | 163.8° | 168.8° |
| N04 | C05 | C06 | C10 | 180.0° | 180.0° |
| N04 | C05 | C06 | C07 | 179.9° | 180.0° |
| N04 | C05 | C10 | N09 | 179.9° | 179.9° |
| N04 | C05 | C10 | N11 | 0.1° | 0.2° |
| N04 | C05 | C06 | H06 | 0.1° | 0.1° |
| C05 | C06 | C07 | H06 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C10 | N09 | 0.1° | 0.1° |
| C06 | C05 | C10 | N11 | 179.9° | 179.7° |
| C05 | C06 | C07 | H07 | 179.9° | 180.0° |
| C10 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C10 | N09 | C08 | 0.1° | 0.1° |
| C05 | C10 | N09 | N11 | 180.0° | 179.6° |
| C05 | C10 | N11 | C12 | 179.6° | 179.7° |
| C10 | C05 | C06 | H06 | 179.9° | 179.9° |
| C06 | C07 | C08 | H07 | 180.0° | 180.0° |
| C06 | C07 | C08 | N09 | 0.1° | 0.1° |
| C06 | C07 | C08 | H08 | 179.9° | 180.0° |
| C07 | C08 | N09 | H08 | 180.0° | 179.9° |
| C07 | C08 | N09 | C10 | 0.1° | 0.1° |
| C08 | C07 | C06 | H06 | 179.9° | 179.9° |
| C08 | N09 | C10 | N11 | 179.9° | 179.7° |
| N09 | C08 | C07 | H07 | 179.9° | 180.0° |
| N09 | C10 | N11 | C12 | 0.4° | 0.1° |
| C10 | N09 | C08 | H08 | 179.9° | 179.9° |
| C10 | N11 | C12 | C13 | 145.1° | 120.2° |
| C10 | N11 | C12 | C15 | 114.5° | 142.3° |
| C10 | N11 | C12 | H12 | 15.6° | 11.1° |
| N11 | C12 | C13 | C15 | 117.1° | 114.5° |
| N11 | C12 | C13 | H12 | 130.5° | 130.8° |
| N11 | C12 | C15 | H12 | 131.0° | 130.8° |
| N11 | C12 | C13 | C14 | 136.9° | 139.9° |
| N11 | C12 | C15 | C14 | 136.3° | 140.0° |
| N11 | C12 | C13 | H13 | 106.9° | 105.5° |
| N11 | C12 | C13 | H13A | 20.6° | 25.4° |
| N11 | C12 | C15 | H15 | 20.0° | 25.4° |
| N11 | C12 | C15 | H15A | 107.5° | 105.5° |
| C13 | C12 | C15 | H12 | 112.2° | 114.6° |
| C12 | C13 | C14 | H13 | 116.2° | 114.6° |
| C12 | C13 | C14 | H13A | 116.2° | 114.6° |
| C13 | C12 | C15 | C14 | 19.5° | 25.4° |
| C12 | C13 | C14 | N16 | 133.3° | 140.0° |
| C12 | C13 | H13 | H13A | 130.0° | 131.2° |
| C12 | C13 | C14 | H14 | 93.9° | 89.1° |
| C13 | C12 | C15 | H15 | 96.7° | 89.1° |
| C13 | C12 | C15 | H15A | 135.8° | 140.0° |
| C12 | C15 | C14 | H15 | 116.2° | 114.6° |
| C12 | C15 | C14 | H15A | 116.2° | 114.5° |
| C12 | C15 | C14 | N16 | 133.8° | 140.0° |
| C15 | C12 | C13 | H13 | 136.0° | 140.0° |
| C15 | C12 | C13 | H13A | 96.5° | 89.1° |
| C12 | C15 | C14 | H14 | 93.9° | 89.1° |
| C12 | C15 | H15 | H15A | 130.0° | 131.3° |
| C13 | C14 | C15 | N16 | 114.1° | 114.5° |
| C13 | C14 | C15 | H14 | 113.6° | 114.5° |
| C13 | C14 | N16 | H14 | 131.3° | 131.3° |
| C13 | C14 | N16 | C17 | 92.3° | 155.0° |
| C14 | C13 | C12 | H12 | 92.7° | 89.2° |
| C14 | C13 | H13 | H13A | 130.1° | 131.2° |
| C13 | C14 | C15 | H15 | 96.5° | 89.1° |
| C13 | C14 | C15 | H15A | 135.9° | 140.0° |
| C13 | C14 | N16 | HN16 | 29.4° | 25.0° |
| C15 | C14 | N16 | H14 | 130.7° | 131.3° |
| C15 | C14 | N16 | C17 | 169.8° | 107.5° |
| C14 | C15 | C12 | H12 | 92.7° | 89.2° |
| C15 | C14 | C13 | H13 | 135.7° | 140.0° |
| C15 | C14 | C13 | H13A | 96.7° | 89.1° |
| C14 | C15 | H15 | H15A | 130.1° | 131.2° |
| C15 | C14 | N16 | HN16 | 68.6° | 72.4° |
| C14 | N16 | C17 | HN16 | 121.7° | 179.9° |
| C14 | N16 | C17 | N18 | 4.9° | 180.0° |
| C14 | N16 | C17 | S25 | 174.8° | 0.3° |
| N16 | C14 | C13 | H13 | 110.5° | 105.5° |
| N16 | C14 | C13 | H13A | 17.1° | 25.4° |
| N16 | C14 | C15 | H15 | 17.6° | 25.4° |
| N16 | C14 | C15 | H15A | 110.0° | 105.5° |
| N16 | C17 | N18 | S25 | 179.8° | 179.8° |
| N16 | C17 | N18 | C19 | 179.9° | 180.0° |
| N16 | C17 | S25 | C24 | 180.0° | 180.0° |
| C17 | N16 | C14 | H14 | 39.1° | 23.8° |
| C17 | N18 | C19 | C20 | 179.8° | 180.0° |
| C17 | N18 | C19 | C24 | 0.2° | 0.1° |
| N18 | C17 | S25 | C24 | 0.2° | 0.3° |
| N18 | C17 | N16 | HN16 | 116.8° | 0.1° |
| S25 | C17 | N18 | C19 | 0.3° | 0.2° |
| C17 | S25 | C24 | C19 | 0.1° | 0.2° |
| C17 | S25 | C24 | C23 | 179.8° | 180.0° |
| S25 | C17 | N16 | HN16 | 63.5° | 179.7° |
| N18 | C19 | C20 | C24 | 179.6° | 179.9° |
| N18 | C19 | C20 | C21 | 179.9° | 180.0° |
| N18 | C19 | C24 | C23 | 179.7° | 180.0° |
| N18 | C19 | C24 | S25 | 0.0° | 0.2° |
| N18 | C19 | C20 | H20 | 0.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C24 | C23 | 0.0° | 0.0° |
| C20 | C19 | C24 | S25 | 179.7° | 179.8° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C24 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C24 | C23 | C22 | 0.3° | 0.0° |
| C19 | C24 | C23 | S25 | 179.6° | 179.8° |
| C24 | C19 | C20 | H20 | 179.7° | 180.0° |
| C19 | C24 | C23 | H23 | 179.7° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C20 | H20 | 179.8° | 180.0° |
| C21 | C22 | C23 | H23 | 179.6° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | S25 | 179.9° | 179.7° |
| C23 | C22 | C21 | H21 | 179.9° | 180.0° |
| C24 | C23 | C22 | H22 | 179.6° | 179.9° |
| S25 | C24 | C23 | H23 | 0.1° | 0.2° |
| H01 | C01 | H01A | H01B | 120.0° | 119.9° |
| H06 | C06 | C07 | H07 | 0.1° | 0.0° |
| H07 | C07 | C08 | H08 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 23.6° | 25.4° |
| H12 | C12 | C13 | H13A | 151.1° | 156.2° |
| H12 | C12 | C15 | H15 | 151.1° | 156.3° |
| H12 | C12 | C15 | H15A | 23.5° | 25.4° |
| H13 | C13 | C14 | H14 | 22.3° | 25.5° |
| H13A | C13 | C14 | H14 | 149.9° | 156.3° |
| H14 | C14 | C15 | H15 | 149.9° | 156.4° |
| H14 | C14 | C15 | H15A | 22.3° | 25.5° |
| H14 | C14 | N16 | HN16 | 160.8° | 156.3° |
| H20 | C20 | C21 | H21 | 0.2° | 0.0° |
| H21 | C21 | C22 | H22 | 0.2° | 0.1° |
| H22 | C22 | C23 | H23 | 0.4° | 0.1° |
