4UN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | S13 | doub | 1.42Å | 1.47Å | |
| S13 | O14 | doub | 1.42Å | 1.47Å | |
| S13 | O15 | sing | 1.52Å | 1.47Å | |
| S13 | N8 | sing | 1.66Å | 1.61Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| N8 | C4 | sing | 1.40Å | 1.36Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C49 | sing | 1.51Å | 1.53Å | |
| C3 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C49 | C10 | sing | 1.53Å | 1.54Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C10 | C17 | sing | 1.51Å | 1.52Å | |
| C10 | C18 | sing | 1.51Å | 1.52Å | |
| C10 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | N22 | doub | 1.30Å | 1.34Å | Aromatic |
| C17 | N23 | sing | 1.34Å | 1.34Å | Aromatic |
| N22 | O29 | sing | 1.21Å | 1.43Å | Aromatic |
| O29 | C27 | sing | 1.34Å | 1.43Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | N23 | doub | 1.31Å | 1.44Å | Aromatic |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C18 | N20 | doub | 1.30Å | 1.33Å | Aromatic |
| C18 | N21 | sing | 1.34Å | 1.33Å | Aromatic |
| N20 | O25 | sing | 1.21Å | 1.36Å | Aromatic |
| O25 | C26 | sing | 1.34Å | 1.41Å | Aromatic |
| C26 | C24 | sing | 1.51Å | 1.51Å | |
| C26 | N21 | doub | 1.31Å | 1.45Å | Aromatic |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C19 | C36 | sing | 1.51Å | 1.52Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C36 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C36 | C41 | sing | 1.38Å | 1.40Å | Aromatic |
| C40 | C43 | sing | 1.38Å | 1.40Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C43 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C39 | C42 | sing | 1.38Å | 1.40Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C42 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | S13 | O14 | 111.5° | 125.4° |
| O16 | S13 | O15 | 113.8° | 105.8° |
| O16 | S13 | N8 | 108.8° | 105.7° |
| O14 | S13 | O15 | 106.0° | 105.8° |
| O14 | S13 | N8 | 107.7° | 105.7° |
| O15 | S13 | N8 | 108.7° | 107.3° |
| S13 | O15 | H15 | 109.5° | 106.8° |
| S13 | N8 | C4 | 121.4° | 120.0° |
| S13 | N8 | HN8 | 105.7° | 120.0° |
| C4 | N8 | HN8 | 105.7° | 120.0° |
| N8 | C4 | C5 | 122.3° | 120.1° |
| N8 | C4 | C1 | 120.1° | 120.0° |
| C5 | C4 | C1 | 117.6° | 119.8° |
| C4 | C5 | C2 | 122.2° | 119.9° |
| C4 | C5 | H5 | 118.9° | 120.0° |
| C4 | C1 | C3 | 120.2° | 119.9° |
| C4 | C1 | H1 | 119.9° | 120.1° |
| C2 | C5 | H5 | 118.9° | 120.0° |
| C5 | C2 | C6 | 119.9° | 120.1° |
| C5 | C2 | H2 | 120.0° | 120.0° |
| C6 | C2 | H2 | 120.1° | 120.0° |
| C2 | C6 | C3 | 117.9° | 120.1° |
| C2 | C6 | C49 | 122.2° | 119.9° |
| C3 | C6 | C49 | 120.0° | 119.9° |
| C6 | C3 | C1 | 122.2° | 120.1° |
| C6 | C3 | H3 | 118.9° | 119.9° |
| C6 | C49 | C10 | 113.1° | 109.5° |
| C6 | C49 | H491 | 107.5° | 109.5° |
| C6 | C49 | H492 | 108.3° | 109.5° |
| C1 | C3 | H3 | 118.9° | 120.0° |
| C3 | C1 | H1 | 119.9° | 120.0° |
| C10 | C49 | H491 | 107.5° | 109.5° |
| C10 | C49 | H492 | 108.3° | 109.5° |
| C49 | C10 | C17 | 110.2° | 109.5° |
| C49 | C10 | C18 | 101.2° | 109.5° |
| C49 | C10 | C19 | 111.5° | 109.5° |
| H491 | C49 | H492 | 112.3° | 109.5° |
| C17 | C10 | C18 | 109.6° | 109.5° |
| C17 | C10 | C19 | 109.0° | 109.5° |
| C10 | C17 | N22 | 121.2° | 126.2° |
| C10 | C17 | N23 | 124.4° | 126.3° |
| C18 | C10 | C19 | 115.1° | 109.5° |
| C10 | C18 | N20 | 123.7° | 126.3° |
| C10 | C18 | N21 | 124.3° | 126.3° |
| C10 | C19 | C36 | 114.0° | 109.5° |
| C10 | C19 | H191 | 107.0° | 109.4° |
| C10 | C19 | H192 | 108.0° | 109.5° |
| N22 | C17 | N23 | 114.4° | 107.4° |
| C17 | N22 | O29 | 107.6° | 110.2° |
| C17 | N23 | C27 | 105.1° | 105.6° |
| N22 | O29 | C27 | 105.2° | 109.8° |
| O29 | C27 | C28 | 127.2° | 126.5° |
| O29 | C27 | N23 | 107.8° | 106.9° |
| C28 | C27 | N23 | 125.0° | 126.6° |
| C27 | C28 | H281 | 109.5° | 109.5° |
| C27 | C28 | H282 | 109.5° | 109.4° |
| C27 | C28 | H283 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
| N20 | C18 | N21 | 111.9° | 107.4° |
| C18 | N20 | O25 | 110.0° | 110.2° |
| C18 | N21 | C26 | 105.0° | 105.7° |
| N20 | O25 | C26 | 106.0° | 109.8° |
| O25 | C26 | C24 | 124.1° | 126.5° |
| O25 | C26 | N21 | 107.1° | 106.9° |
| C24 | C26 | N21 | 128.9° | 126.6° |
| C26 | C24 | H241 | 109.5° | 109.5° |
| C26 | C24 | H242 | 109.4° | 109.4° |
| C26 | C24 | H243 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.4° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
| C36 | C19 | H191 | 107.0° | 109.5° |
| C36 | C19 | H192 | 108.0° | 109.5° |
| C19 | C36 | C40 | 119.3° | 120.0° |
| C19 | C36 | C41 | 122.3° | 120.0° |
| H191 | C19 | H192 | 113.0° | 109.5° |
| C40 | C36 | C41 | 118.5° | 120.0° |
| C36 | C40 | C43 | 120.6° | 120.0° |
| C36 | C40 | H40 | 119.7° | 120.0° |
| C36 | C41 | C42 | 120.3° | 120.0° |
| C36 | C41 | H41 | 119.8° | 120.0° |
| C43 | C40 | H40 | 119.7° | 120.0° |
| C40 | C43 | C39 | 121.7° | 120.0° |
| C40 | C43 | H43 | 119.1° | 120.0° |
| C39 | C43 | H43 | 119.1° | 120.0° |
| C43 | C39 | C42 | 117.3° | 120.0° |
| C43 | C39 | H39 | 121.3° | 120.0° |
| C42 | C39 | H39 | 121.3° | 120.0° |
| C39 | C42 | C41 | 121.6° | 120.0° |
| C39 | C42 | H42 | 119.2° | 120.0° |
| C41 | C42 | H42 | 119.2° | 119.9° |
| C42 | C41 | H41 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | S13 | O14 | O15 | 124.4° | 123.2° |
| O16 | S13 | O14 | N8 | 119.4° | 123.1° |
| O16 | S13 | O15 | N8 | 121.4° | 112.6° |
| O16 | S13 | O15 | H15 | 18.8° | 67.5° |
| O16 | S13 | N8 | C4 | 51.2° | 47.5° |
| O16 | S13 | N8 | HN8 | 171.2° | 132.4° |
| O14 | S13 | O15 | N8 | 115.6° | 112.6° |
| O14 | S13 | O15 | H15 | 141.7° | 67.4° |
| O14 | S13 | N8 | C4 | 69.9° | 177.7° |
| O14 | S13 | N8 | HN8 | 50.1° | 2.4° |
| O15 | S13 | N8 | C4 | 175.6° | 65.1° |
| O15 | S13 | N8 | HN8 | 64.4° | 115.0° |
| N8 | S13 | O15 | H15 | 102.7° | 180.0° |
| S13 | N8 | C4 | HN8 | 120.0° | 179.9° |
| S13 | N8 | C4 | C5 | 86.4° | 135.0° |
| S13 | N8 | C4 | C1 | 95.0° | 45.0° |
| N8 | C4 | C5 | C1 | 178.6° | 180.0° |
| N8 | C4 | C5 | C2 | 178.2° | 180.0° |
| N8 | C4 | C5 | H5 | 1.8° | 0.0° |
| N8 | C4 | C1 | C3 | 178.9° | 179.8° |
| N8 | C4 | C1 | H1 | 1.1° | 0.1° |
| HN8 | N8 | C4 | C5 | 33.6° | 44.9° |
| HN8 | N8 | C4 | C1 | 145.0° | 135.1° |
| C4 | C5 | C2 | H5 | 180.0° | 179.9° |
| C4 | C5 | C2 | C6 | 0.5° | 0.0° |
| C4 | C5 | C2 | H2 | 179.5° | 180.0° |
| C5 | C4 | C1 | C3 | 0.3° | 0.2° |
| C5 | C4 | C1 | H1 | 179.7° | 179.9° |
| C1 | C4 | C5 | C2 | 0.4° | 0.0° |
| C1 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C1 | C3 | C6 | 0.9° | 0.5° |
| C4 | C1 | C3 | H1 | 180.0° | 179.8° |
| C4 | C1 | C3 | H3 | 179.1° | 180.0° |
| C5 | C2 | C6 | H2 | 180.0° | 180.0° |
| C5 | C2 | C6 | C3 | 0.2° | 0.2° |
| C5 | C2 | C6 | C49 | 179.8° | 180.0° |
| H5 | C5 | C2 | C6 | 179.5° | 180.0° |
| H5 | C5 | C2 | H2 | 0.4° | 0.1° |
| C2 | C6 | C3 | C49 | 180.0° | 179.8° |
| C2 | C6 | C3 | C1 | 0.9° | 0.5° |
| C2 | C6 | C3 | H3 | 179.1° | 180.0° |
| C2 | C6 | C49 | C10 | 92.4° | 83.0° |
| C2 | C6 | C49 | H491 | 26.0° | 37.0° |
| C2 | C6 | C49 | H492 | 147.5° | 157.0° |
| H2 | C2 | C6 | C3 | 179.8° | 179.8° |
| H2 | C2 | C6 | C49 | 0.2° | 0.1° |
| C6 | C3 | C1 | H3 | 180.0° | 179.5° |
| C6 | C3 | C1 | H1 | 179.1° | 179.7° |
| C3 | C6 | C49 | C10 | 87.6° | 97.2° |
| C3 | C6 | C49 | H491 | 154.0° | 142.8° |
| C3 | C6 | C49 | H492 | 32.4° | 22.8° |
| C49 | C6 | C3 | C1 | 179.2° | 179.7° |
| C49 | C6 | C3 | H3 | 0.8° | 0.2° |
| C6 | C49 | C10 | H491 | 118.4° | 120.0° |
| C6 | C49 | C10 | H492 | 120.0° | 120.0° |
| C6 | C49 | H491 | H492 | 119.0° | 120.0° |
| C6 | C49 | C10 | C17 | 173.5° | 174.1° |
| C6 | C49 | C10 | C18 | 57.6° | 65.9° |
| C6 | C49 | C10 | C19 | 65.3° | 54.1° |
| H3 | C3 | C1 | H1 | 0.9° | 0.1° |
| C10 | C49 | H491 | H492 | 119.0° | 120.0° |
| C49 | C10 | C17 | C18 | 110.5° | 120.0° |
| C49 | C10 | C17 | C19 | 122.7° | 120.0° |
| C49 | C10 | C18 | C19 | 120.4° | 120.0° |
| C49 | C10 | C17 | N22 | 126.0° | 7.0° |
| C49 | C10 | C17 | N23 | 53.3° | 172.7° |
| C49 | C10 | C18 | N20 | 103.2° | 5.2° |
| C49 | C10 | C18 | N21 | 74.5° | 174.5° |
| C49 | C10 | C19 | C36 | 179.1° | 180.0° |
| C49 | C10 | C19 | H191 | 61.1° | 60.0° |
| C49 | C10 | C19 | H192 | 60.9° | 60.0° |
| H491 | C49 | C10 | C17 | 68.1° | 54.1° |
| H491 | C49 | C10 | C18 | 176.0° | 174.1° |
| H491 | C49 | C10 | C19 | 53.1° | 65.9° |
| H492 | C49 | C10 | C17 | 53.5° | 65.9° |
| H492 | C49 | C10 | C18 | 62.4° | 54.1° |
| H492 | C49 | C10 | C19 | 174.7° | 174.1° |
| C17 | C10 | C18 | C19 | 123.3° | 120.0° |
| C10 | C17 | N22 | N23 | 179.4° | 179.8° |
| C10 | C17 | N22 | O29 | 179.3° | 180.0° |
| C10 | C17 | N23 | C27 | 179.6° | 179.8° |
| C17 | C10 | C18 | N20 | 140.5° | 125.2° |
| C17 | C10 | C18 | N21 | 41.8° | 54.5° |
| C17 | C10 | C19 | C36 | 59.0° | 60.0° |
| C17 | C10 | C19 | H191 | 177.0° | 60.0° |
| C17 | C10 | C19 | H192 | 61.0° | 180.0° |
| C18 | C10 | C17 | N22 | 15.5° | 127.0° |
| C18 | C10 | C17 | N23 | 163.8° | 52.7° |
| C10 | C18 | N20 | N21 | 177.9° | 179.7° |
| C10 | C18 | N20 | O25 | 177.2° | 180.0° |
| C10 | C18 | N21 | C26 | 178.2° | 179.8° |
| C18 | C10 | C19 | C36 | 64.5° | 60.0° |
| C18 | C10 | C19 | H191 | 53.5° | 180.0° |
| C18 | C10 | C19 | H192 | 175.5° | 60.0° |
| C19 | C10 | C17 | N22 | 111.3° | 113.0° |
| C19 | C10 | C17 | N23 | 69.4° | 67.3° |
| C19 | C10 | C18 | N20 | 17.2° | 114.8° |
| C19 | C10 | C18 | N21 | 165.1° | 65.5° |
| C10 | C19 | C36 | H191 | 118.0° | 119.9° |
| C10 | C19 | C36 | H192 | 120.0° | 120.0° |
| C10 | C19 | H191 | H192 | 118.8° | 120.0° |
| C10 | C19 | C36 | C40 | 102.2° | 90.0° |
| C10 | C19 | C36 | C41 | 78.0° | 90.3° |
| C17 | N22 | O29 | C27 | 0.4° | 0.0° |
| N22 | C17 | N23 | C27 | 0.3° | 0.4° |
| N23 | C17 | N22 | O29 | 0.1° | 0.3° |
| C17 | N23 | C27 | O29 | 0.5° | 0.4° |
| C17 | N23 | C27 | C28 | 179.9° | 179.9° |
| N22 | O29 | C27 | C28 | 180.0° | 179.9° |
| N22 | O29 | C27 | N23 | 0.6° | 0.2° |
| O29 | C27 | C28 | N23 | 179.3° | 179.7° |
| O29 | C27 | C28 | H281 | 39.9° | 0.0° |
| O29 | C27 | C28 | H282 | 159.9° | 120.0° |
| O29 | C27 | C28 | H283 | 80.1° | 120.0° |
| C27 | C28 | H281 | H282 | 120.0° | 120.0° |
| C27 | C28 | H281 | H283 | 120.0° | 120.0° |
| C27 | C28 | H282 | H283 | 120.0° | 120.0° |
| N23 | C27 | C28 | H281 | 140.8° | 179.7° |
| N23 | C27 | C28 | H282 | 20.8° | 60.3° |
| N23 | C27 | C28 | H283 | 99.2° | 59.7° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| C18 | N20 | O25 | C26 | 1.4° | 0.0° |
| N20 | C18 | N21 | C26 | 0.3° | 0.4° |
| N21 | C18 | N20 | O25 | 0.7° | 0.3° |
| C18 | N21 | C26 | O25 | 1.2° | 0.4° |
| C18 | N21 | C26 | C24 | 178.9° | 179.9° |
| N20 | O25 | C26 | C24 | 178.5° | 180.0° |
| N20 | O25 | C26 | N21 | 1.6° | 0.3° |
| O25 | C26 | C24 | N21 | 179.9° | 179.6° |
| O25 | C26 | C24 | H241 | 159.2° | 0.0° |
| O25 | C26 | C24 | H242 | 80.8° | 120.0° |
| O25 | C26 | C24 | H243 | 39.2° | 120.1° |
| C26 | C24 | H241 | H242 | 120.0° | 120.0° |
| C26 | C24 | H241 | H243 | 120.0° | 120.0° |
| C26 | C24 | H242 | H243 | 120.0° | 119.9° |
| N21 | C26 | C24 | H241 | 20.9° | 179.7° |
| N21 | C26 | C24 | H242 | 99.1° | 59.7° |
| N21 | C26 | C24 | H243 | 140.9° | 60.3° |
| H241 | C24 | H242 | H243 | 120.0° | 120.1° |
| C36 | C19 | H191 | H192 | 118.8° | 120.1° |
| C19 | C36 | C40 | C41 | 179.8° | 179.7° |
| C19 | C36 | C40 | C43 | 179.8° | 180.0° |
| C19 | C36 | C40 | H40 | 0.2° | 0.0° |
| C19 | C36 | C41 | C42 | 179.5° | 179.8° |
| C19 | C36 | C41 | H41 | 0.5° | 0.2° |
| H191 | C19 | C36 | C40 | 15.8° | 30.0° |
| H191 | C19 | C36 | C41 | 163.9° | 149.8° |
| H192 | C19 | C36 | C40 | 137.8° | 150.0° |
| H192 | C19 | C36 | C41 | 42.0° | 29.8° |
| C36 | C40 | C43 | H40 | 180.0° | 180.0° |
| C36 | C40 | C43 | C39 | 0.2° | 0.0° |
| C36 | C40 | C43 | H43 | 179.8° | 180.0° |
| C40 | C36 | C41 | C42 | 0.7° | 0.5° |
| C40 | C36 | C41 | H41 | 179.3° | 179.9° |
| C41 | C36 | C40 | C43 | 0.4° | 0.3° |
| C41 | C36 | C40 | H40 | 179.6° | 179.7° |
| C36 | C41 | C42 | C39 | 0.5° | 0.5° |
| C36 | C41 | C42 | H41 | 180.0° | 179.6° |
| C36 | C41 | C42 | H42 | 179.5° | 179.7° |
| C40 | C43 | C39 | H43 | 180.0° | 180.0° |
| C40 | C43 | C39 | C42 | 0.4° | 0.0° |
| C40 | C43 | C39 | H39 | 179.6° | 179.9° |
| H40 | C40 | C43 | C39 | 179.9° | 179.9° |
| H40 | C40 | C43 | H43 | 0.2° | 0.0° |
| C43 | C39 | C42 | H39 | 180.0° | 179.9° |
| C43 | C39 | C42 | C41 | 0.1° | 0.3° |
| C43 | C39 | C42 | H42 | 179.9° | 180.0° |
| H43 | C43 | C39 | C42 | 179.6° | 180.0° |
| H43 | C43 | C39 | H39 | 0.4° | 0.1° |
| C39 | C42 | C41 | H42 | 180.0° | 179.8° |
| C39 | C42 | C41 | H41 | 179.5° | 179.9° |
| H39 | C39 | C42 | C41 | 179.9° | 179.9° |
| H39 | C39 | C42 | H42 | 0.1° | 0.1° |
| H42 | C42 | C41 | H41 | 0.5° | 0.2° |
