SCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C12 | sing | 1.42Å | 1.44Å | |
| O16 | H16 | sing | 0.97Å | 0.99Å | |
| O18 | C10 | sing | 1.43Å | 1.44Å | |
| O18 | H18 | sing | 0.97Å | 0.99Å | |
| O9 | C11 | doub | 1.23Å | 1.23Å | |
| O7 | C6 | doub | 1.23Å | 1.24Å | |
| N8 | C17 | sing | 1.43Å | 1.49Å | |
| N8 | C11 | sing | 1.41Å | 1.34Å | |
| N8 | C2 | sing | 1.39Å | 1.34Å | |
| N5 | C11 | sing | 1.40Å | 1.34Å | |
| N5 | C6 | sing | 1.39Å | 1.33Å | |
| C1 | C10 | sing | 1.55Å | 1.55Å | |
| C1 | C13 | sing | 1.51Å | 1.57Å | |
| C1 | C12 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.10Å | 1.10Å | |
| C10 | C14 | sing | 1.54Å | 1.56Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | C17 | sing | 1.50Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C17 | C13 | sing | 1.49Å | 1.59Å | |
| C17 | C15 | sing | 1.51Å | 1.58Å | |
| C13 | C15 | sing | 1.51Å | 1.51Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C15 | H152 | sing | 1.08Å | 1.10Å | |
| C6 | C4 | sing | 1.49Å | 1.50Å | |
| C4 | C2 | doub | 1.34Å | 1.36Å | |
| C4 | C3 | sing | 1.50Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.06Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C3 | H3C3 | sing | 1.09Å | 1.10Å | |
| HN1 | N5 | sing | 1.02Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O16 | H16 | 109.5° | 107.1° |
| O16 | C12 | C1 | 110.5° | 108.5° |
| O16 | C12 | H121 | 109.2° | 109.4° |
| O16 | C12 | H122 | 108.8° | 109.3° |
| C10 | O18 | H18 | 109.5° | 106.5° |
| O18 | C10 | C1 | 112.1° | 110.0° |
| O18 | C10 | C14 | 111.9° | 108.8° |
| O18 | C10 | H10 | 104.6° | 106.9° |
| O9 | C11 | N8 | 121.5° | 123.6° |
| O9 | C11 | N5 | 118.0° | 121.4° |
| O7 | C6 | N5 | 122.0° | 123.5° |
| O7 | C6 | C4 | 119.6° | 121.6° |
| C17 | N8 | C11 | 119.3° | 121.0° |
| C17 | N8 | C2 | 119.5° | 118.6° |
| N8 | C17 | C14 | 120.3° | 114.7° |
| N8 | C17 | C13 | 115.2° | 120.9° |
| N8 | C17 | C15 | 114.8° | 118.1° |
| C11 | N8 | C2 | 121.2° | 120.5° |
| N8 | C11 | N5 | 120.5° | 115.0° |
| N8 | C2 | C4 | 122.2° | 124.4° |
| N8 | C2 | H2 | 118.9° | 115.2° |
| C11 | N5 | C6 | 122.3° | 127.0° |
| C11 | N5 | HN1 | 118.9° | 116.5° |
| N5 | C6 | C4 | 118.3° | 114.8° |
| C6 | N5 | HN1 | 118.8° | 116.5° |
| C10 | C1 | C13 | 105.5° | 104.9° |
| C10 | C1 | C12 | 114.4° | 111.1° |
| C10 | C1 | H1 | 110.5° | 111.4° |
| C1 | C10 | C14 | 104.8° | 105.9° |
| C1 | C10 | H10 | 111.7° | 113.2° |
| C13 | C1 | C12 | 113.7° | 110.5° |
| C13 | C1 | H1 | 111.2° | 109.8° |
| C1 | C13 | C17 | 105.7° | 108.8° |
| C1 | C13 | C15 | 124.7° | 122.2° |
| C1 | C13 | H13 | 96.1° | 115.2° |
| C12 | C1 | H1 | 101.7° | 109.2° |
| C1 | C12 | H121 | 109.2° | 109.9° |
| C1 | C12 | H122 | 108.8° | 109.9° |
| C14 | C10 | H10 | 111.9° | 112.1° |
| C10 | C14 | C17 | 106.1° | 105.5° |
| C10 | C14 | H141 | 110.3° | 110.3° |
| C10 | C14 | H142 | 111.4° | 112.5° |
| C17 | C14 | H141 | 110.3° | 108.3° |
| C17 | C14 | H142 | 111.4° | 111.0° |
| C14 | C17 | C13 | 106.4° | 108.7° |
| C14 | C17 | C15 | 123.5° | 122.4° |
| H141 | C14 | H142 | 107.3° | 109.2° |
| C13 | C17 | C15 | 56.8° | 60.4° |
| C17 | C13 | C15 | 61.2° | 60.3° |
| C17 | C13 | H13 | 143.2° | 119.9° |
| C17 | C15 | C13 | 61.9° | 59.3° |
| C17 | C15 | H151 | 119.7° | 119.2° |
| C17 | C15 | H152 | 134.2° | 117.2° |
| C15 | C13 | H13 | 127.2° | 118.1° |
| C13 | C15 | H151 | 119.7° | 119.6° |
| C13 | C15 | H152 | 134.1° | 117.5° |
| H121 | C12 | H122 | 110.2° | 109.8° |
| H151 | C15 | H152 | 90.4° | 113.7° |
| C6 | C4 | C2 | 115.5° | 118.4° |
| C6 | C4 | C3 | 121.1° | 118.0° |
| C2 | C4 | C3 | 123.4° | 123.6° |
| C4 | C2 | H2 | 118.9° | 120.4° |
| C4 | C3 | H3C1 | 109.5° | 109.7° |
| C4 | C3 | H3C2 | 109.5° | 109.7° |
| C4 | C3 | H3C3 | 109.5° | 109.7° |
| H3C1 | C3 | H3C2 | 109.5° | 109.4° |
| H3C1 | C3 | H3C3 | 109.4° | 109.4° |
| H3C2 | C3 | H3C3 | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C12 | C1 | C10 | 57.3° | 64.5° |
| O16 | C12 | C1 | C13 | 64.0° | 179.5° |
| O16 | C12 | C1 | H121 | 120.2° | 119.6° |
| O16 | C12 | C1 | H122 | 119.5° | 119.5° |
| O16 | C12 | C1 | H1 | 176.4° | 58.6° |
| O16 | C12 | H121 | H122 | 119.5° | 120.0° |
| H16 | O16 | C12 | C1 | 39.9° | 17.6° |
| H16 | O16 | C12 | H121 | 160.1° | 102.3° |
| H16 | O16 | C12 | H122 | 79.6° | 137.4° |
| O18 | C10 | C1 | C14 | 121.6° | 117.4° |
| O18 | C10 | C1 | H10 | 117.0° | 119.5° |
| O18 | C10 | C1 | C13 | 88.3° | 93.4° |
| O18 | C10 | C1 | C12 | 145.9° | 147.3° |
| O18 | C10 | C1 | H1 | 32.0° | 25.4° |
| O18 | C10 | C14 | H10 | 117.0° | 118.0° |
| O18 | C10 | C14 | C17 | 89.3° | 93.9° |
| O18 | C10 | C14 | H141 | 151.2° | 149.4° |
| O18 | C10 | C14 | H142 | 32.1° | 27.2° |
| H18 | O18 | C10 | C1 | 107.9° | 79.2° |
| H18 | O18 | C10 | C14 | 9.6° | 165.2° |
| H18 | O18 | C10 | H10 | 130.9° | 44.0° |
| O9 | C11 | N8 | C17 | 1.3° | 0.3° |
| O9 | C11 | N8 | N5 | 179.6° | 179.6° |
| O9 | C11 | N8 | C2 | 179.3° | 179.6° |
| O9 | C11 | N5 | C6 | 179.8° | 179.6° |
| O9 | C11 | N5 | HN1 | 0.2° | 0.4° |
| O7 | C6 | N5 | C11 | 179.6° | 180.0° |
| O7 | C6 | N5 | C4 | 180.0° | 179.9° |
| O7 | C6 | C4 | C2 | 179.2° | 180.0° |
| O7 | C6 | C4 | C3 | 0.5° | 0.0° |
| O7 | C6 | N5 | HN1 | 0.4° | 0.0° |
| C17 | N8 | C11 | C2 | 179.4° | 179.3° |
| C17 | N8 | C11 | N5 | 178.3° | 179.3° |
| N8 | C17 | C13 | C1 | 134.4° | 136.1° |
| N8 | C17 | C14 | C10 | 152.1° | 154.1° |
| N8 | C17 | C14 | C13 | 133.4° | 138.8° |
| N8 | C17 | C14 | C15 | 165.9° | 155.0° |
| N8 | C17 | C14 | H141 | 32.6° | 36.1° |
| N8 | C17 | C14 | H142 | 86.5° | 83.7° |
| N8 | C17 | C13 | C15 | 104.3° | 106.9° |
| N8 | C17 | C13 | H13 | 10.3° | 0.4° |
| N8 | C17 | C15 | H151 | 5.0° | 139.5° |
| N8 | C17 | C15 | H152 | 129.4° | 4.1° |
| C17 | N8 | C2 | C4 | 178.9° | 179.3° |
| C17 | N8 | C2 | H2 | 1.1° | 0.4° |
| N8 | C11 | N5 | C6 | 0.6° | 0.0° |
| C11 | N8 | C17 | C14 | 105.3° | 95.4° |
| C11 | N8 | C17 | C13 | 125.1° | 131.2° |
| C11 | N8 | C17 | C15 | 61.7° | 60.7° |
| C11 | N8 | C2 | C4 | 0.6° | 0.0° |
| C11 | N8 | C2 | H2 | 179.4° | 179.7° |
| N8 | C11 | N5 | HN1 | 179.4° | 180.0° |
| C2 | N8 | C11 | N5 | 1.1° | 0.0° |
| C2 | N8 | C17 | C14 | 75.3° | 83.9° |
| C2 | N8 | C17 | C13 | 54.3° | 49.5° |
| C2 | N8 | C17 | C15 | 117.7° | 120.0° |
| N8 | C2 | C4 | C6 | 0.4° | 0.0° |
| N8 | C2 | C4 | H2 | 180.0° | 179.7° |
| N8 | C2 | C4 | C3 | 180.0° | 179.9° |
| C11 | N5 | C6 | HN1 | 180.0° | 180.0° |
| C11 | N5 | C6 | C4 | 0.4° | 0.1° |
| N5 | C6 | C4 | C2 | 0.9° | 0.1° |
| N5 | C6 | C4 | C3 | 179.5° | 179.8° |
| C10 | C1 | C13 | C12 | 126.2° | 119.7° |
| C10 | C1 | C13 | H1 | 119.8° | 119.8° |
| C10 | C1 | C12 | H1 | 119.1° | 123.2° |
| C1 | C10 | C14 | H10 | 121.3° | 123.8° |
| C1 | C10 | C14 | C17 | 32.4° | 24.3° |
| C1 | C10 | C14 | H141 | 87.0° | 92.4° |
| C1 | C10 | C14 | H142 | 153.9° | 145.4° |
| C10 | C1 | C13 | C17 | 21.6° | 14.8° |
| C10 | C1 | C13 | C15 | 44.0° | 51.3° |
| C10 | C1 | C13 | H13 | 171.7° | 152.8° |
| C10 | C1 | C12 | H121 | 62.8° | 175.9° |
| C10 | C1 | C12 | H122 | 176.8° | 54.9° |
| C13 | C1 | C12 | H1 | 119.6° | 120.9° |
| C13 | C1 | C10 | C14 | 33.3° | 24.0° |
| C13 | C1 | C10 | H10 | 154.7° | 147.1° |
| C1 | C13 | C17 | C14 | 1.7° | 0.2° |
| C1 | C13 | C17 | C15 | 121.3° | 117.0° |
| C1 | C13 | C17 | H13 | 124.1° | 135.6° |
| C1 | C13 | C15 | H13 | 133.3° | 155.2° |
| C13 | C1 | C12 | H121 | 175.8° | 60.0° |
| C13 | C1 | C12 | H122 | 55.5° | 61.0° |
| C1 | C13 | C15 | H151 | 160.2° | 13.9° |
| C1 | C13 | C15 | H152 | 35.9° | 158.6° |
| C12 | C1 | C10 | C14 | 92.5° | 95.3° |
| C12 | C1 | C10 | H10 | 28.9° | 27.8° |
| C12 | C1 | C13 | C17 | 104.6° | 104.9° |
| C12 | C1 | C13 | C15 | 170.2° | 171.0° |
| C12 | C1 | C13 | H13 | 45.5° | 33.1° |
| C1 | C12 | H121 | H122 | 119.5° | 121.0° |
| H1 | C1 | C10 | C14 | 153.6° | 142.7° |
| H1 | C1 | C10 | H10 | 85.0° | 94.1° |
| H1 | C1 | C13 | C17 | 141.4° | 134.6° |
| H1 | C1 | C13 | C15 | 75.8° | 68.5° |
| H1 | C1 | C13 | H13 | 68.5° | 87.4° |
| H1 | C1 | C12 | H121 | 56.2° | 60.9° |
| H1 | C1 | C12 | H122 | 64.1° | 178.1° |
| C10 | C14 | C17 | H141 | 119.5° | 118.0° |
| C10 | C14 | C17 | H142 | 121.4° | 122.1° |
| C10 | C14 | H141 | H142 | 121.5° | 124.1° |
| C10 | C14 | C17 | C13 | 18.7° | 15.3° |
| C10 | C14 | C17 | C15 | 42.0° | 50.9° |
| H10 | C10 | C14 | C17 | 153.7° | 148.1° |
| H10 | C10 | C14 | H141 | 34.2° | 31.4° |
| H10 | C10 | C14 | H142 | 84.9° | 90.8° |
| C17 | C14 | H141 | H142 | 121.5° | 120.9° |
| C14 | C17 | C13 | C15 | 119.6° | 117.2° |
| C14 | C17 | C13 | H13 | 125.8° | 135.4° |
| C14 | C17 | C15 | H151 | 161.6° | 14.6° |
| C14 | C17 | C15 | H152 | 37.1° | 158.2° |
| H141 | C14 | C17 | C13 | 100.8° | 102.7° |
| H141 | C14 | C17 | C15 | 161.5° | 168.9° |
| H142 | C14 | C17 | C13 | 140.1° | 137.5° |
| H142 | C14 | C17 | C15 | 79.4° | 71.2° |
| C17 | C13 | C15 | H13 | 136.9° | 110.2° |
| C13 | C17 | C15 | H151 | 110.0° | 109.0° |
| C13 | C17 | C15 | H152 | 125.6° | 107.4° |
| C17 | C15 | H151 | H152 | 143.7° | 144.8° |
| C13 | C15 | H151 | H152 | 143.7° | 146.0° |
| H13 | C13 | C15 | H151 | 26.9° | 141.3° |
| H13 | C13 | C15 | H152 | 97.4° | 3.4° |
| C6 | C4 | C2 | C3 | 179.6° | 179.9° |
| C6 | C4 | C2 | H2 | 179.6° | 179.7° |
| C6 | C4 | C3 | H3C1 | 9.4° | 62.5° |
| C6 | C4 | C3 | H3C2 | 110.6° | 177.3° |
| C6 | C4 | C3 | H3C3 | 129.3° | 57.7° |
| C4 | C6 | N5 | HN1 | 179.6° | 179.9° |
| C2 | C4 | C3 | H3C1 | 171.0° | 117.4° |
| C2 | C4 | C3 | H3C2 | 69.0° | 2.7° |
| C2 | C4 | C3 | H3C3 | 51.0° | 122.4° |
| C3 | C4 | C2 | H2 | 0.0° | 0.2° |
| C4 | C3 | H3C1 | H3C2 | 120.0° | 120.4° |
| C4 | C3 | H3C1 | H3C3 | 120.0° | 120.4° |
| C4 | C3 | H3C2 | H3C3 | 120.0° | 120.1° |
| H3C1 | C3 | H3C2 | H3C3 | 120.0° | 119.5° |
