UA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O50 | C49 | doub | 1.23Å | 1.23Å | |
| C49 | O51 | sing | 1.37Å | 1.45Å | |
| C49 | N32 | sing | 1.38Å | 1.33Å | |
| O51 | C52 | sing | 1.43Å | 1.43Å | |
| C52 | C54 | sing | 1.53Å | 1.53Å | |
| C52 | C55 | sing | 1.53Å | 1.52Å | |
| C52 | C53 | sing | 1.53Å | 1.53Å | |
| C55 | H551 | sing | 1.10Å | 1.10Å | |
| C55 | H552 | sing | 1.10Å | 1.10Å | |
| C55 | H553 | sing | 1.10Å | 1.10Å | |
| C54 | H541 | sing | 1.10Å | 1.10Å | |
| C54 | H542 | sing | 1.10Å | 1.10Å | |
| C54 | H543 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.10Å | 1.10Å | |
| C53 | H532 | sing | 1.09Å | 1.10Å | |
| C53 | H533 | sing | 1.10Å | 1.10Å | |
| N32 | C31 | sing | 1.44Å | 1.45Å | |
| N32 | HN32 | sing | 1.02Å | 1.00Å | |
| C31 | C34 | sing | 1.53Å | 1.53Å | |
| C31 | C28 | sing | 1.52Å | 1.50Å | |
| C31 | H31 | sing | 1.10Å | 1.10Å | |
| C34 | C37 | sing | 1.51Å | 1.52Å | |
| C34 | H341 | sing | 1.10Å | 1.10Å | |
| C34 | H342 | sing | 1.10Å | 1.10Å | |
| C37 | C39 | doub | 1.39Å | 1.39Å | Aromatic |
| C37 | C40 | sing | 1.39Å | 1.39Å | Aromatic |
| C39 | C42 | sing | 1.39Å | 1.39Å | Aromatic |
| C39 | H39 | sing | 1.09Å | 1.08Å | |
| C42 | C38 | doub | 1.39Å | 1.40Å | Aromatic |
| C42 | H42 | sing | 1.09Å | 1.08Å | |
| C38 | O47 | sing | 1.36Å | 1.34Å | |
| C38 | C41 | sing | 1.39Å | 1.39Å | Aromatic |
| O47 | HO47 | sing | 0.97Å | 0.95Å | |
| C41 | C40 | doub | 1.39Å | 1.40Å | Aromatic |
| C41 | H41 | sing | 1.09Å | 1.08Å | |
| C40 | H40 | sing | 1.09Å | 1.08Å | |
| C28 | N19 | sing | 1.39Å | 1.32Å | |
| C28 | O30 | doub | 1.23Å | 1.22Å | |
| N19 | C11 | sing | 1.44Å | 1.45Å | |
| N19 | HN19 | sing | 1.02Å | 1.00Å | |
| C11 | C66 | sing | 1.53Å | 1.55Å | |
| C11 | C20 | sing | 1.52Å | 1.51Å | |
| C11 | H11 | sing | 1.10Å | 1.10Å | |
| C20 | O21 | doub | 1.23Å | 1.22Å | |
| C20 | N22 | sing | 1.39Å | 1.34Å | |
| N22 | C23 | sing | 1.45Å | 1.46Å | |
| N22 | HN22 | sing | 1.02Å | 1.00Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C66 | C7 | sing | 1.51Å | 1.53Å | |
| C66 | H661 | sing | 1.10Å | 1.10Å | |
| C66 | H662 | sing | 1.10Å | 1.10Å | |
| C7 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C2 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C5 | N9 | sing | 1.43Å | 1.36Å | |
| N9 | S14 | sing | 1.73Å | 1.63Å | |
| N9 | HN9 | sing | 1.03Å | 1.00Å | |
| S14 | O16 | doub | 1.45Å | 1.47Å | |
| S14 | O17 | doub | 1.45Å | 1.49Å | |
| S14 | O15 | sing | 1.63Å | 1.49Å | |
| O15 | HO15 | sing | 0.99Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O50 | C49 | O51 | 119.3° | 124.6° |
| O50 | C49 | N32 | 123.8° | 125.6° |
| O51 | C49 | N32 | 117.0° | 109.8° |
| C49 | O51 | C52 | 124.2° | 115.8° |
| C49 | N32 | C31 | 122.0° | 123.8° |
| C49 | N32 | HN32 | 119.0° | 118.1° |
| O51 | C52 | C54 | 109.4° | 107.6° |
| O51 | C52 | C55 | 105.4° | 108.5° |
| O51 | C52 | C53 | 110.6° | 108.6° |
| C54 | C52 | C55 | 110.9° | 110.6° |
| C54 | C52 | C53 | 112.1° | 110.6° |
| C52 | C54 | H541 | 109.5° | 110.9° |
| C52 | C54 | H542 | 109.5° | 110.8° |
| C52 | C54 | H543 | 109.4° | 111.7° |
| C55 | C52 | C53 | 108.3° | 110.9° |
| C52 | C55 | H551 | 109.5° | 110.8° |
| C52 | C55 | H552 | 109.5° | 111.6° |
| C52 | C55 | H553 | 109.4° | 111.0° |
| C52 | C53 | H531 | 109.5° | 110.9° |
| C52 | C53 | H532 | 109.5° | 111.6° |
| C52 | C53 | H533 | 109.5° | 110.9° |
| H551 | C55 | H552 | 109.5° | 108.5° |
| H551 | C55 | H553 | 109.5° | 106.4° |
| H552 | C55 | H553 | 109.5° | 108.4° |
| H541 | C54 | H542 | 109.5° | 106.3° |
| H541 | C54 | H543 | 109.4° | 108.5° |
| H542 | C54 | H543 | 109.5° | 108.5° |
| H531 | C53 | H532 | 109.5° | 108.4° |
| H531 | C53 | H533 | 109.4° | 106.3° |
| H532 | C53 | H533 | 109.5° | 108.5° |
| C31 | N32 | HN32 | 119.0° | 118.1° |
| N32 | C31 | C34 | 104.3° | 112.2° |
| N32 | C31 | C28 | 105.5° | 107.2° |
| N32 | C31 | H31 | 114.8° | 106.6° |
| C34 | C31 | C28 | 108.3° | 110.3° |
| C34 | C31 | H31 | 112.2° | 111.3° |
| C31 | C34 | C37 | 114.1° | 112.7° |
| C31 | C34 | H341 | 108.0° | 110.3° |
| C31 | C34 | H342 | 106.9° | 110.5° |
| C28 | C31 | H31 | 111.1° | 109.1° |
| C31 | C28 | N19 | 116.7° | 112.2° |
| C31 | C28 | O30 | 121.7° | 123.0° |
| C37 | C34 | H341 | 108.0° | 109.6° |
| C37 | C34 | H342 | 106.9° | 108.2° |
| C34 | C37 | C39 | 120.1° | 119.3° |
| C34 | C37 | C40 | 120.5° | 119.4° |
| H341 | C34 | H342 | 113.1° | 105.2° |
| C39 | C37 | C40 | 119.4° | 121.3° |
| C37 | C39 | C42 | 120.2° | 119.3° |
| C37 | C39 | H39 | 119.9° | 121.2° |
| C37 | C40 | C41 | 120.6° | 119.4° |
| C37 | C40 | H40 | 119.7° | 121.1° |
| C42 | C39 | H39 | 119.9° | 119.5° |
| C39 | C42 | C38 | 120.3° | 120.0° |
| C39 | C42 | H42 | 119.8° | 119.6° |
| C38 | C42 | H42 | 119.9° | 120.4° |
| C42 | C38 | O47 | 120.6° | 120.0° |
| C42 | C38 | C41 | 119.7° | 120.0° |
| O47 | C38 | C41 | 119.7° | 120.0° |
| C38 | O47 | HO47 | 109.5° | 110.3° |
| C38 | C41 | C40 | 119.8° | 120.0° |
| C38 | C41 | H41 | 120.1° | 120.4° |
| C40 | C41 | H41 | 120.1° | 119.6° |
| C41 | C40 | H40 | 119.7° | 119.5° |
| N19 | C28 | O30 | 121.6° | 124.8° |
| C28 | N19 | C11 | 121.4° | 123.5° |
| C28 | N19 | HN19 | 119.3° | 118.2° |
| C11 | N19 | HN19 | 119.3° | 118.3° |
| N19 | C11 | C66 | 106.8° | 112.2° |
| N19 | C11 | C20 | 107.3° | 107.2° |
| N19 | C11 | H11 | 113.2° | 106.6° |
| C66 | C11 | C20 | 111.2° | 110.4° |
| C66 | C11 | H11 | 109.4° | 111.2° |
| C11 | C66 | C7 | 120.2° | 112.8° |
| C11 | C66 | H661 | 106.0° | 110.2° |
| C11 | C66 | H662 | 103.6° | 110.4° |
| C20 | C11 | H11 | 109.0° | 109.1° |
| C11 | C20 | O21 | 119.6° | 123.0° |
| C11 | C20 | N22 | 118.0° | 112.0° |
| O21 | C20 | N22 | 122.4° | 125.0° |
| C20 | N22 | C23 | 128.9° | 123.3° |
| C20 | N22 | HN22 | 115.5° | 118.4° |
| C23 | N22 | HN22 | 115.5° | 118.3° |
| N22 | C23 | H231 | 109.5° | 110.1° |
| N22 | C23 | H232 | 109.5° | 110.3° |
| N22 | C23 | H233 | 109.5° | 110.3° |
| H231 | C23 | H232 | 109.5° | 108.8° |
| H231 | C23 | H233 | 109.5° | 108.7° |
| H232 | C23 | H233 | 109.5° | 108.7° |
| C7 | C66 | H661 | 106.1° | 109.7° |
| C7 | C66 | H662 | 103.5° | 108.3° |
| C66 | C7 | C4 | 120.8° | 119.3° |
| C66 | C7 | C3 | 121.6° | 119.4° |
| H661 | C66 | H662 | 118.3° | 105.2° |
| C4 | C7 | C3 | 117.6° | 121.3° |
| C7 | C4 | C2 | 121.7° | 119.4° |
| C7 | C4 | H4 | 119.1° | 121.2° |
| C7 | C3 | C6 | 119.7° | 119.3° |
| C7 | C3 | H3 | 120.1° | 121.2° |
| C2 | C4 | H4 | 119.1° | 119.5° |
| C4 | C2 | C5 | 120.6° | 120.0° |
| C4 | C2 | H2 | 119.7° | 119.4° |
| C5 | C2 | H2 | 119.7° | 120.6° |
| C2 | C5 | C6 | 116.8° | 120.0° |
| C2 | C5 | N9 | 122.2° | 120.0° |
| C6 | C3 | H3 | 120.2° | 119.5° |
| C3 | C6 | C5 | 123.5° | 120.0° |
| C3 | C6 | H6 | 118.2° | 119.4° |
| C5 | C6 | H6 | 118.3° | 120.6° |
| C6 | C5 | N9 | 120.9° | 120.0° |
| C5 | N9 | S14 | 123.4° | 116.7° |
| C5 | N9 | HN9 | 105.1° | 113.7° |
| S14 | N9 | HN9 | 105.0° | 113.6° |
| N9 | S14 | O16 | 107.2° | 108.8° |
| N9 | S14 | O17 | 101.2° | 107.9° |
| N9 | S14 | O15 | 110.3° | 104.4° |
| O16 | S14 | O17 | 114.8° | 119.9° |
| O16 | S14 | O15 | 110.7° | 107.7° |
| O17 | S14 | O15 | 112.0° | 107.1° |
| S14 | O15 | HO15 | 109.5° | 115.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O50 | C49 | O51 | N32 | 179.9° | 179.9° |
| O50 | C49 | O51 | C52 | 20.1° | 0.1° |
| O50 | C49 | N32 | C31 | 0.3° | 0.1° |
| O50 | C49 | N32 | HN32 | 179.7° | 179.9° |
| C49 | O51 | C52 | C54 | 64.1° | 179.7° |
| C49 | O51 | C52 | C55 | 176.7° | 60.0° |
| C49 | O51 | C52 | C53 | 59.8° | 60.6° |
| O51 | C49 | N32 | C31 | 179.6° | 180.0° |
| O51 | C49 | N32 | HN32 | 0.4° | 0.0° |
| N32 | C49 | O51 | C52 | 159.8° | 180.0° |
| C49 | N32 | C31 | HN32 | 180.0° | 180.0° |
| C49 | N32 | C31 | C34 | 156.8° | 152.0° |
| C49 | N32 | C31 | C28 | 89.1° | 86.7° |
| C49 | N32 | C31 | H31 | 33.6° | 30.0° |
| O51 | C52 | C54 | C55 | 115.8° | 118.4° |
| O51 | C52 | C54 | C53 | 123.0° | 118.4° |
| O51 | C52 | C55 | C53 | 118.3° | 119.2° |
| O51 | C52 | C55 | H551 | 63.3° | 58.0° |
| O51 | C52 | C55 | H552 | 56.7° | 179.0° |
| O51 | C52 | C55 | H553 | 176.7° | 60.0° |
| O51 | C52 | C54 | H541 | 154.6° | 58.9° |
| O51 | C52 | C54 | H542 | 34.6° | 59.0° |
| O51 | C52 | C54 | H543 | 85.4° | 180.0° |
| O51 | C52 | C53 | H531 | 135.1° | 60.2° |
| O51 | C52 | C53 | H532 | 15.1° | 178.8° |
| O51 | C52 | C53 | H533 | 104.9° | 57.7° |
| C54 | C52 | C55 | C53 | 123.4° | 123.0° |
| C54 | C52 | C55 | H551 | 178.5° | 59.8° |
| C54 | C52 | C55 | H552 | 61.5° | 61.3° |
| C54 | C52 | C55 | H553 | 58.5° | 177.7° |
| C52 | C54 | H541 | H542 | 120.0° | 120.6° |
| C52 | C54 | H541 | H543 | 120.0° | 123.0° |
| C52 | C54 | H542 | H543 | 120.0° | 122.9° |
| C54 | C52 | C53 | H531 | 12.7° | 177.9° |
| C54 | C52 | C53 | H532 | 107.3° | 61.1° |
| C54 | C52 | C53 | H533 | 132.7° | 60.0° |
| C52 | C55 | H551 | H552 | 120.0° | 122.9° |
| C52 | C55 | H551 | H553 | 120.0° | 120.7° |
| C52 | C55 | H552 | H553 | 120.0° | 122.5° |
| C55 | C52 | C54 | H541 | 38.8° | 177.3° |
| C55 | C52 | C54 | H542 | 81.2° | 59.4° |
| C55 | C52 | C54 | H543 | 158.7° | 61.6° |
| C55 | C52 | C53 | H531 | 109.9° | 59.0° |
| C55 | C52 | C53 | H532 | 130.1° | 62.0° |
| C55 | C52 | C53 | H533 | 10.1° | 176.9° |
| C53 | C52 | C55 | H551 | 55.1° | 177.2° |
| C53 | C52 | C55 | H552 | 175.1° | 61.8° |
| C53 | C52 | C55 | H553 | 64.9° | 59.2° |
| C53 | C52 | C54 | H541 | 82.4° | 59.5° |
| C53 | C52 | C54 | H542 | 157.6° | 177.4° |
| C53 | C52 | C54 | H543 | 37.6° | 61.6° |
| C52 | C53 | H531 | H532 | 120.0° | 122.9° |
| C52 | C53 | H531 | H533 | 120.0° | 120.6° |
| C52 | C53 | H532 | H533 | 120.0° | 122.4° |
| H551 | C55 | H552 | H553 | 120.0° | 115.1° |
| H541 | C54 | H542 | H543 | 120.0° | 116.5° |
| H531 | C53 | H532 | H533 | 120.0° | 115.1° |
| N32 | C31 | C34 | C28 | 112.0° | 119.5° |
| N32 | C31 | C34 | H31 | 124.9° | 119.3° |
| N32 | C31 | C28 | H31 | 125.0° | 115.0° |
| N32 | C31 | C34 | C37 | 85.0° | 79.3° |
| N32 | C31 | C34 | H341 | 155.0° | 157.8° |
| N32 | C31 | C34 | H342 | 32.9° | 41.9° |
| N32 | C31 | C28 | N19 | 160.5° | 142.8° |
| N32 | C31 | C28 | O30 | 18.5° | 35.0° |
| HN32 | N32 | C31 | C34 | 23.1° | 28.0° |
| HN32 | N32 | C31 | C28 | 90.9° | 93.2° |
| HN32 | N32 | C31 | H31 | 146.4° | 150.1° |
| C34 | C31 | C28 | H31 | 123.7° | 122.5° |
| C31 | C34 | C37 | H341 | 120.0° | 123.3° |
| C31 | C34 | C37 | H342 | 118.0° | 122.5° |
| C31 | C34 | H341 | H342 | 118.1° | 119.1° |
| C31 | C34 | C37 | C39 | 96.1° | 90.0° |
| C31 | C34 | C37 | C40 | 85.3° | 90.0° |
| C34 | C31 | C28 | N19 | 88.3° | 94.8° |
| C34 | C31 | C28 | O30 | 92.8° | 87.5° |
| C28 | C31 | C34 | C37 | 163.0° | 161.3° |
| C28 | C31 | C34 | H341 | 43.0° | 38.3° |
| C28 | C31 | C34 | H342 | 79.1° | 77.5° |
| C31 | C28 | N19 | O30 | 179.0° | 177.7° |
| C31 | C28 | N19 | C11 | 179.2° | 177.7° |
| C31 | C28 | N19 | HN19 | 0.8° | 2.3° |
| H31 | C31 | C34 | C37 | 39.9° | 40.0° |
| H31 | C31 | C34 | H341 | 80.1° | 82.9° |
| H31 | C31 | C34 | H342 | 157.9° | 161.2° |
| H31 | C31 | C28 | N19 | 35.5° | 27.7° |
| H31 | C31 | C28 | O30 | 143.5° | 150.0° |
| C37 | C34 | H341 | H342 | 118.1° | 116.1° |
| C34 | C37 | C39 | C40 | 178.7° | 180.0° |
| C34 | C37 | C39 | C42 | 179.7° | 180.0° |
| C34 | C37 | C39 | H39 | 0.3° | 0.0° |
| C34 | C37 | C40 | C41 | 179.5° | 180.0° |
| C34 | C37 | C40 | H40 | 0.5° | 0.0° |
| H341 | C34 | C37 | C39 | 143.9° | 33.3° |
| H341 | C34 | C37 | C40 | 34.7° | 146.7° |
| H342 | C34 | C37 | C39 | 21.9° | 147.5° |
| H342 | C34 | C37 | C40 | 156.8° | 32.5° |
| C37 | C39 | C42 | H39 | 180.0° | 180.0° |
| C37 | C39 | C42 | C38 | 0.8° | 0.0° |
| C37 | C39 | C42 | H42 | 179.2° | 180.0° |
| C39 | C37 | C40 | C41 | 0.8° | 0.0° |
| C39 | C37 | C40 | H40 | 179.2° | 179.9° |
| C40 | C37 | C39 | C42 | 1.0° | 0.0° |
| C40 | C37 | C39 | H39 | 179.0° | 180.0° |
| C37 | C40 | C41 | C38 | 0.4° | 0.0° |
| C37 | C40 | C41 | H40 | 180.0° | 180.0° |
| C37 | C40 | C41 | H41 | 179.6° | 180.0° |
| C39 | C42 | C38 | H42 | 180.0° | 180.0° |
| C39 | C42 | C38 | O47 | 179.8° | 180.0° |
| C39 | C42 | C38 | C41 | 0.4° | 0.0° |
| H39 | C39 | C42 | C38 | 179.2° | 180.0° |
| H39 | C39 | C42 | H42 | 0.8° | 0.0° |
| C42 | C38 | O47 | C41 | 179.8° | 180.0° |
| C42 | C38 | O47 | HO47 | 66.0° | 45.2° |
| C42 | C38 | C41 | C40 | 0.2° | 0.0° |
| C42 | C38 | C41 | H41 | 179.8° | 180.0° |
| H42 | C42 | C38 | O47 | 0.2° | 0.0° |
| H42 | C42 | C38 | C41 | 179.6° | 180.0° |
| O47 | C38 | C41 | C40 | 180.0° | 180.0° |
| O47 | C38 | C41 | H41 | 0.0° | 0.0° |
| C41 | C38 | O47 | HO47 | 114.2° | 134.8° |
| C38 | C41 | C40 | H41 | 180.0° | 180.0° |
| C38 | C41 | C40 | H40 | 179.6° | 180.0° |
| H41 | C41 | C40 | H40 | 0.4° | 0.0° |
| C28 | N19 | C11 | HN19 | 180.0° | 180.0° |
| C28 | N19 | C11 | C66 | 90.3° | 152.0° |
| C28 | N19 | C11 | C20 | 150.4° | 86.7° |
| C28 | N19 | C11 | H11 | 30.2° | 30.0° |
| O30 | C28 | N19 | C11 | 0.2° | 0.0° |
| O30 | C28 | N19 | HN19 | 179.8° | 180.0° |
| N19 | C11 | C66 | C20 | 116.7° | 119.5° |
| N19 | C11 | C66 | H11 | 122.9° | 119.2° |
| N19 | C11 | C20 | H11 | 122.9° | 115.1° |
| N19 | C11 | C20 | O21 | 36.1° | 35.0° |
| N19 | C11 | C20 | N22 | 144.1° | 142.8° |
| N19 | C11 | C66 | C7 | 37.2° | 59.2° |
| N19 | C11 | C66 | H661 | 82.8° | 177.8° |
| N19 | C11 | C66 | H662 | 152.0° | 62.0° |
| HN19 | N19 | C11 | C66 | 89.7° | 28.1° |
| HN19 | N19 | C11 | C20 | 29.5° | 93.3° |
| HN19 | N19 | C11 | H11 | 149.8° | 150.0° |
| C66 | C11 | C20 | H11 | 120.7° | 122.5° |
| C66 | C11 | C20 | O21 | 80.3° | 87.5° |
| C66 | C11 | C20 | N22 | 99.5° | 94.8° |
| C11 | C66 | C7 | H661 | 120.0° | 123.3° |
| C11 | C66 | C7 | H662 | 114.8° | 122.5° |
| C11 | C66 | H661 | H662 | 115.6° | 119.0° |
| C11 | C66 | C7 | C4 | 94.1° | 90.0° |
| C11 | C66 | C7 | C3 | 86.5° | 90.0° |
| C11 | C20 | O21 | N22 | 179.8° | 177.5° |
| C11 | C20 | N22 | C23 | 179.7° | 177.7° |
| C11 | C20 | N22 | HN22 | 0.3° | 2.3° |
| C20 | C11 | C66 | C7 | 79.5° | 178.7° |
| C20 | C11 | C66 | H661 | 160.5° | 58.3° |
| C20 | C11 | C66 | H662 | 35.3° | 57.5° |
| H11 | C11 | C20 | O21 | 159.0° | 150.1° |
| H11 | C11 | C20 | N22 | 21.2° | 27.7° |
| H11 | C11 | C66 | C7 | 160.1° | 60.0° |
| H11 | C11 | C66 | H661 | 40.1° | 63.0° |
| H11 | C11 | C66 | H662 | 85.2° | 178.7° |
| O21 | C20 | N22 | C23 | 0.1° | 0.0° |
| O21 | C20 | N22 | HN22 | 179.9° | 180.0° |
| C20 | N22 | C23 | HN22 | 180.0° | 179.9° |
| C20 | N22 | C23 | H231 | 3.7° | 58.3° |
| C20 | N22 | C23 | H232 | 116.3° | 61.6° |
| C20 | N22 | C23 | H233 | 123.7° | 178.3° |
| N22 | C23 | H231 | H232 | 120.0° | 120.9° |
| N22 | C23 | H231 | H233 | 120.0° | 120.9° |
| N22 | C23 | H232 | H233 | 120.0° | 121.0° |
| HN22 | N22 | C23 | H231 | 176.3° | 121.7° |
| HN22 | N22 | C23 | H232 | 63.7° | 118.3° |
| HN22 | N22 | C23 | H233 | 56.3° | 1.8° |
| H231 | C23 | H232 | H233 | 120.0° | 118.2° |
| C7 | C66 | H661 | H662 | 115.5° | 116.2° |
| C66 | C7 | C4 | C3 | 179.4° | 180.0° |
| C66 | C7 | C4 | C2 | 179.9° | 180.0° |
| C66 | C7 | C4 | H4 | 0.1° | 0.0° |
| C66 | C7 | C3 | C6 | 179.6° | 180.0° |
| C66 | C7 | C3 | H3 | 0.4° | 0.1° |
| H661 | C66 | C7 | C4 | 25.9° | 33.3° |
| H661 | C66 | C7 | C3 | 153.5° | 146.7° |
| H662 | C66 | C7 | C4 | 151.1° | 147.5° |
| H662 | C66 | C7 | C3 | 28.3° | 32.5° |
| C7 | C4 | C2 | H4 | 180.0° | 179.9° |
| C7 | C4 | C2 | C5 | 0.1° | 0.1° |
| C7 | C4 | C2 | H2 | 179.9° | 180.0° |
| C4 | C7 | C3 | C6 | 0.2° | 0.1° |
| C4 | C7 | C3 | H3 | 179.8° | 180.0° |
| C3 | C7 | C4 | C2 | 0.5° | 0.1° |
| C3 | C7 | C4 | H4 | 179.6° | 180.0° |
| C7 | C3 | C6 | H3 | 180.0° | 179.9° |
| C7 | C3 | C6 | C5 | 0.5° | 0.1° |
| C7 | C3 | C6 | H6 | 179.5° | 180.0° |
| C4 | C2 | C5 | H2 | 180.0° | 179.9° |
| C4 | C2 | C5 | C6 | 0.6° | 0.1° |
| C4 | C2 | C5 | N9 | 179.7° | 180.0° |
| H4 | C4 | C2 | C5 | 180.0° | 180.0° |
| H4 | C4 | C2 | H2 | 0.1° | 0.1° |
| C2 | C5 | C6 | C3 | 0.9° | 0.1° |
| C2 | C5 | C6 | N9 | 179.1° | 180.0° |
| C2 | C5 | C6 | H6 | 179.1° | 180.0° |
| C2 | C5 | N9 | S14 | 95.4° | 105.3° |
| C2 | C5 | N9 | HN9 | 144.6° | 30.0° |
| H2 | C2 | C5 | C6 | 179.4° | 180.0° |
| H2 | C2 | C5 | N9 | 0.3° | 0.0° |
| C3 | C6 | C5 | H6 | 180.0° | 179.9° |
| C3 | C6 | C5 | N9 | 180.0° | 180.0° |
| H3 | C3 | C6 | C5 | 179.5° | 180.0° |
| H3 | C3 | C6 | H6 | 0.5° | 0.1° |
| C6 | C5 | N9 | S14 | 83.7° | 74.7° |
| C6 | C5 | N9 | HN9 | 36.3° | 150.0° |
| H6 | C6 | C5 | N9 | 0.0° | 0.0° |
| C5 | N9 | S14 | HN9 | 120.0° | 135.3° |
| C5 | N9 | S14 | O16 | 173.4° | 39.5° |
| C5 | N9 | S14 | O17 | 52.8° | 171.0° |
| C5 | N9 | S14 | O15 | 65.9° | 75.3° |
| N9 | S14 | O16 | O17 | 111.6° | 124.7° |
| N9 | S14 | O16 | O15 | 120.3° | 112.7° |
| N9 | S14 | O17 | O15 | 117.5° | 111.9° |
| N9 | S14 | O15 | HO15 | 152.8° | 57.3° |
| HN9 | N9 | S14 | O16 | 66.6° | 174.8° |
| HN9 | N9 | S14 | O17 | 172.8° | 53.7° |
| HN9 | N9 | S14 | O15 | 54.1° | 60.0° |
| O16 | S14 | O17 | O15 | 127.4° | 122.9° |
| O16 | S14 | O15 | HO15 | 34.3° | 172.9° |
| O17 | S14 | O15 | HO15 | 95.3° | 56.9° |
