MMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | N6 | sing | 1.47Å | 1.48Å | |
| C2 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | C4 | sing | 1.43Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | sing | 1.47Å | 1.48Å | |
| N6 | C7 | sing | 1.38Å | 1.39Å | |
| C7 | N8 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | N9 | doub | 1.32Å | 1.34Å | Aromatic |
| N8 | C19 | doub | 1.33Å | 1.35Å | Aromatic |
| N9 | C10 | sing | 1.34Å | 1.34Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.33Å | |
| C10 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | S12 | sing | 1.66Å | 1.64Å | |
| N11 | C16 | sing | 1.47Å | 1.47Å | |
| S12 | C13 | sing | 1.81Å | 1.77Å | |
| S12 | O14 | doub | 1.42Å | 1.50Å | |
| S12 | O15 | doub | 1.42Å | 1.49Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | N22 | sing | 1.32Å | 1.32Å | Aromatic |
| N22 | C23 | doub | 1.33Å | 1.34Å | Aromatic |
| C23 | N24 | sing | 1.38Å | 1.33Å | |
| C23 | N27 | sing | 1.33Å | 1.35Å | Aromatic |
| N27 | C28 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| N24 | HN2A | sing | 0.97Å | 1.00Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 110.7° | 109.3° |
| C1 | C2 | O3 | 107.7° | 109.2° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H1A | 109.0° | 109.5° |
| C1 | C2 | H2 | 110.1° | 109.5° |
| C1 | C2 | H2A | 110.1° | 109.5° |
| C1 | N6 | C5 | 120.9° | 110.8° |
| C1 | N6 | C7 | 120.0° | 111.0° |
| N6 | C1 | H1 | 109.1° | 109.5° |
| N6 | C1 | H1A | 109.1° | 109.5° |
| C2 | O3 | C4 | 108.4° | 113.8° |
| O3 | C2 | H2 | 110.1° | 109.5° |
| O3 | C2 | H2A | 110.0° | 109.5° |
| O3 | C4 | C5 | 110.4° | 109.3° |
| O3 | C4 | H4 | 109.2° | 109.5° |
| O3 | C4 | H4A | 109.2° | 109.5° |
| C4 | C5 | N6 | 111.8° | 109.2° |
| C5 | C4 | H4 | 109.2° | 109.5° |
| C5 | C4 | H4A | 109.2° | 109.5° |
| C4 | C5 | H5 | 108.7° | 109.5° |
| C4 | C5 | H5A | 108.7° | 109.5° |
| C5 | N6 | C7 | 119.1° | 111.0° |
| N6 | C5 | H5 | 108.7° | 109.5° |
| N6 | C5 | H5A | 108.7° | 109.5° |
| N6 | C7 | N8 | 119.2° | 118.9° |
| N6 | C7 | N9 | 119.7° | 119.0° |
| N8 | C7 | N9 | 121.1° | 122.1° |
| C7 | N8 | C19 | 122.0° | 120.4° |
| C7 | N9 | C10 | 120.4° | 121.1° |
| N8 | C19 | C18 | 117.3° | 118.9° |
| N8 | C19 | C20 | 118.2° | 120.6° |
| N9 | C10 | N11 | 130.6° | 130.1° |
| N9 | C10 | C18 | 119.2° | 118.2° |
| N11 | C10 | C18 | 110.2° | 111.8° |
| C10 | N11 | S12 | 123.2° | 124.9° |
| C10 | N11 | C16 | 112.9° | 110.3° |
| C10 | C18 | C17 | 109.4° | 108.6° |
| C10 | C18 | C19 | 120.1° | 119.3° |
| S12 | N11 | C16 | 123.3° | 124.8° |
| N11 | S12 | C13 | 106.4° | 104.4° |
| N11 | S12 | O14 | 112.6° | 104.3° |
| N11 | S12 | O15 | 109.3° | 104.3° |
| N11 | C16 | C17 | 104.2° | 105.1° |
| N11 | C16 | H16 | 111.2° | 110.3° |
| N11 | C16 | H16A | 111.2° | 110.3° |
| C13 | S12 | O14 | 109.6° | 110.5° |
| C13 | S12 | O15 | 109.9° | 110.5° |
| S12 | C13 | H13 | 109.5° | 109.5° |
| S12 | C13 | H13A | 109.5° | 109.5° |
| S12 | C13 | H13B | 109.5° | 109.5° |
| O14 | S12 | O15 | 109.0° | 121.1° |
| C16 | C17 | C18 | 103.2° | 104.3° |
| C17 | C16 | H16 | 111.3° | 110.3° |
| C17 | C16 | H16A | 111.3° | 110.3° |
| C16 | C17 | H17 | 111.7° | 110.5° |
| C16 | C17 | H17A | 111.6° | 110.5° |
| C17 | C18 | C19 | 130.5° | 132.1° |
| C18 | C17 | H17 | 111.6° | 110.5° |
| C18 | C17 | H17A | 111.6° | 110.4° |
| C18 | C19 | C20 | 124.5° | 120.6° |
| C19 | C20 | C21 | 119.8° | 120.9° |
| C19 | C20 | C28 | 123.0° | 120.8° |
| C21 | C20 | C28 | 117.2° | 118.3° |
| C20 | C21 | N22 | 121.2° | 119.1° |
| C20 | C21 | H21 | 119.4° | 120.4° |
| C20 | C28 | N27 | 119.5° | 119.0° |
| C20 | C28 | H28 | 120.3° | 120.5° |
| C21 | N22 | C23 | 120.2° | 120.8° |
| N22 | C21 | H21 | 119.4° | 120.5° |
| N22 | C23 | N24 | 120.0° | 119.0° |
| N22 | C23 | N27 | 120.1° | 121.9° |
| N24 | C23 | N27 | 119.9° | 119.1° |
| C23 | N24 | HN24 | 109.5° | 120.0° |
| C23 | N24 | HN2A | 109.5° | 120.0° |
| C23 | N27 | C28 | 121.8° | 120.9° |
| N27 | C28 | H28 | 120.3° | 120.4° |
| H1 | C1 | H1A | 109.9° | 109.5° |
| H2 | C2 | H2A | 108.9° | 109.6° |
| H4 | C4 | H4A | 109.8° | 109.6° |
| H5 | C5 | H5A | 110.2° | 109.6° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H16 | C16 | H16A | 107.6° | 110.4° |
| H17 | C17 | H17A | 107.2° | 110.6° |
| HN24 | N24 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | H1 | 120.0° | 120.0° |
| C2 | C1 | N6 | H1A | 120.0° | 119.9° |
| C1 | C2 | O3 | H2 | 120.0° | 119.9° |
| C1 | C2 | O3 | H2A | 120.0° | 120.0° |
| C1 | C2 | O3 | C4 | 72.0° | 58.7° |
| C2 | C1 | N6 | C5 | 33.9° | 58.6° |
| C2 | C1 | N6 | C7 | 145.6° | 177.6° |
| C2 | C1 | H1 | H1A | 119.5° | 120.1° |
| C1 | C2 | H2 | H2A | 120.7° | 120.1° |
| N6 | C1 | C2 | O3 | 52.9° | 56.8° |
| C1 | N6 | C5 | C4 | 29.4° | 58.6° |
| C1 | N6 | C5 | C7 | 179.5° | 123.8° |
| C1 | N6 | C7 | N8 | 172.5° | 0.1° |
| C1 | N6 | C7 | N9 | 7.5° | 179.7° |
| N6 | C1 | H1 | H1A | 119.5° | 120.1° |
| N6 | C1 | C2 | H2 | 67.1° | 63.1° |
| N6 | C1 | C2 | H2A | 172.9° | 176.8° |
| C1 | N6 | C5 | H5 | 149.4° | 178.5° |
| C1 | N6 | C5 | H5A | 90.6° | 61.3° |
| C2 | O3 | C4 | C5 | 67.7° | 58.7° |
| O3 | C2 | C1 | H1 | 67.1° | 63.1° |
| O3 | C2 | C1 | H1A | 172.9° | 176.8° |
| O3 | C2 | H2 | H2A | 120.7° | 120.2° |
| C2 | O3 | C4 | H4 | 52.3° | 61.3° |
| C2 | O3 | C4 | H4A | 172.3° | 178.6° |
| O3 | C4 | C5 | H4 | 120.0° | 120.0° |
| O3 | C4 | C5 | H4A | 120.0° | 119.9° |
| O3 | C4 | C5 | N6 | 43.9° | 56.9° |
| C4 | O3 | C2 | H2 | 48.0° | 61.2° |
| C4 | O3 | C2 | H2A | 168.0° | 178.6° |
| O3 | C4 | H4 | H4A | 119.6° | 120.1° |
| O3 | C4 | C5 | H5 | 164.0° | 176.8° |
| O3 | C4 | C5 | H5A | 76.0° | 63.1° |
| C4 | C5 | N6 | H5 | 120.0° | 119.9° |
| C4 | C5 | N6 | H5A | 120.0° | 119.9° |
| C4 | C5 | N6 | C7 | 150.1° | 177.6° |
| C5 | C4 | H4 | H4A | 119.6° | 120.1° |
| C4 | C5 | H5 | H5A | 119.0° | 120.1° |
| C5 | N6 | C7 | N8 | 8.0° | 123.7° |
| C5 | N6 | C7 | N9 | 172.0° | 56.6° |
| C5 | N6 | C1 | H1 | 86.1° | 61.3° |
| C5 | N6 | C1 | H1A | 153.9° | 178.6° |
| N6 | C5 | C4 | H4 | 76.1° | 63.1° |
| N6 | C5 | C4 | H4A | 163.9° | 176.8° |
| N6 | C5 | H5 | H5A | 119.1° | 120.1° |
| N6 | C7 | N8 | N9 | 180.0° | 179.7° |
| N6 | C7 | N8 | C19 | 179.8° | 180.0° |
| N6 | C7 | N9 | C10 | 179.8° | 180.0° |
| C7 | N6 | C1 | H1 | 94.4° | 62.4° |
| C7 | N6 | C1 | H1A | 25.6° | 57.7° |
| C7 | N6 | C5 | H5 | 30.1° | 57.7° |
| C7 | N6 | C5 | H5A | 89.9° | 62.5° |
| N8 | C7 | N9 | C10 | 0.3° | 0.3° |
| C7 | N8 | C19 | C18 | 0.6° | 0.1° |
| C7 | N8 | C19 | C20 | 179.6° | 180.0° |
| N9 | C7 | N8 | C19 | 0.2° | 0.3° |
| C7 | N9 | C10 | N11 | 178.7° | 180.0° |
| C7 | N9 | C10 | C18 | 0.7° | 0.0° |
| N8 | C19 | C18 | C10 | 1.1° | 0.2° |
| N8 | C19 | C18 | C17 | 179.8° | 179.9° |
| N8 | C19 | C18 | C20 | 179.8° | 180.0° |
| N8 | C19 | C20 | C21 | 15.8° | 35.0° |
| N8 | C19 | C20 | C28 | 163.4° | 144.7° |
| N9 | C10 | N11 | C18 | 178.1° | 180.0° |
| N9 | C10 | N11 | S12 | 9.0° | 0.0° |
| N9 | C10 | N11 | C16 | 179.4° | 180.0° |
| N9 | C10 | C18 | C17 | 179.6° | 180.0° |
| N9 | C10 | C18 | C19 | 1.2° | 0.2° |
| C10 | N11 | S12 | C16 | 170.7° | 180.0° |
| C10 | N11 | S12 | C13 | 72.3° | 89.9° |
| C10 | N11 | S12 | O14 | 47.7° | 154.0° |
| C10 | N11 | S12 | O15 | 169.1° | 26.1° |
| C10 | N11 | C16 | C17 | 2.7° | 0.0° |
| N11 | C10 | C18 | C17 | 1.2° | 0.0° |
| N11 | C10 | C18 | C19 | 179.5° | 179.8° |
| C10 | N11 | C16 | H16 | 117.3° | 118.9° |
| C10 | N11 | C16 | H16A | 122.7° | 118.9° |
| C18 | C10 | N11 | S12 | 169.1° | 180.0° |
| C18 | C10 | N11 | C16 | 2.5° | 0.0° |
| C10 | C18 | C17 | C16 | 0.5° | 0.0° |
| C10 | C18 | C17 | C19 | 179.2° | 179.7° |
| C10 | C18 | C19 | C20 | 179.1° | 179.8° |
| C10 | C18 | C17 | H17 | 120.5° | 118.7° |
| C10 | C18 | C17 | H17A | 119.5° | 118.7° |
| N11 | S12 | C13 | O14 | 122.0° | 111.6° |
| N11 | S12 | C13 | O15 | 118.2° | 111.6° |
| N11 | S12 | O14 | O15 | 121.5° | 116.8° |
| S12 | N11 | C16 | C17 | 168.9° | 180.0° |
| N11 | S12 | C13 | H13 | 180.0° | 60.0° |
| N11 | S12 | C13 | H13A | 60.0° | 180.0° |
| N11 | S12 | C13 | H13B | 60.0° | 60.0° |
| S12 | N11 | C16 | H16 | 71.1° | 61.1° |
| S12 | N11 | C16 | H16A | 48.9° | 61.1° |
| C16 | N11 | S12 | C13 | 98.4° | 90.0° |
| C16 | N11 | S12 | O14 | 141.5° | 26.0° |
| C16 | N11 | S12 | O15 | 20.2° | 153.9° |
| N11 | C16 | C17 | H16 | 120.0° | 118.9° |
| N11 | C16 | C17 | H16A | 120.0° | 118.9° |
| N11 | C16 | C17 | C18 | 1.8° | 0.0° |
| N11 | C16 | H16 | H16A | 122.1° | 122.2° |
| N11 | C16 | C17 | H17 | 121.8° | 118.7° |
| N11 | C16 | C17 | H17A | 118.2° | 118.7° |
| C13 | S12 | O14 | O15 | 120.3° | 131.5° |
| S12 | C13 | H13 | H13A | 120.0° | 120.0° |
| S12 | C13 | H13 | H13B | 120.0° | 120.0° |
| S12 | C13 | H13A | H13B | 120.0° | 120.0° |
| O14 | S12 | C13 | H13 | 58.0° | 51.6° |
| O14 | S12 | C13 | H13A | 62.0° | 68.4° |
| O14 | S12 | C13 | H13B | 178.0° | 171.6° |
| O15 | S12 | C13 | H13 | 61.8° | 171.6° |
| O15 | S12 | C13 | H13A | 178.2° | 68.4° |
| O15 | S12 | C13 | H13B | 58.2° | 51.6° |
| C16 | C17 | C18 | H17 | 120.0° | 118.7° |
| C16 | C17 | C18 | H17A | 120.0° | 118.7° |
| C16 | C17 | C18 | C19 | 178.7° | 179.7° |
| C17 | C16 | H16 | H16A | 122.1° | 122.1° |
| C16 | C17 | H17 | H17A | 122.6° | 122.6° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C18 | C17 | C16 | H16 | 118.2° | 118.9° |
| C18 | C17 | C16 | H16A | 121.8° | 118.9° |
| C18 | C17 | H17 | H17A | 122.6° | 122.5° |
| C18 | C19 | C20 | C21 | 164.0° | 145.0° |
| C18 | C19 | C20 | C28 | 16.9° | 35.3° |
| C19 | C18 | C17 | H17 | 58.7° | 61.0° |
| C19 | C18 | C17 | H17A | 61.3° | 61.6° |
| C19 | C20 | C21 | C28 | 179.2° | 179.7° |
| C19 | C20 | C21 | N22 | 179.6° | 180.0° |
| C19 | C20 | C28 | N27 | 179.8° | 179.7° |
| C19 | C20 | C21 | H21 | 0.4° | 0.0° |
| C19 | C20 | C28 | H28 | 0.2° | 0.0° |
| C20 | C21 | N22 | H21 | 180.0° | 180.0° |
| C20 | C21 | N22 | C23 | 0.0° | 0.1° |
| C21 | C20 | C28 | N27 | 0.6° | 0.6° |
| C21 | C20 | C28 | H28 | 179.4° | 179.7° |
| C28 | C20 | C21 | N22 | 0.4° | 0.3° |
| C20 | C28 | N27 | C23 | 0.4° | 0.6° |
| C20 | C28 | N27 | H28 | 180.0° | 179.7° |
| C28 | C20 | C21 | H21 | 179.7° | 179.7° |
| C21 | N22 | C23 | N24 | 179.6° | 180.0° |
| C21 | N22 | C23 | N27 | 0.2° | 0.1° |
| N22 | C23 | N24 | N27 | 179.9° | 179.9° |
| N22 | C23 | N27 | C28 | 0.0° | 0.2° |
| C23 | N22 | C21 | H21 | 179.9° | 180.0° |
| N22 | C23 | N24 | HN24 | 0.0° | 0.0° |
| N22 | C23 | N24 | HN2A | 120.0° | 179.9° |
| N24 | C23 | N27 | C28 | 179.8° | 179.7° |
| C23 | N24 | HN24 | HN2A | 120.0° | 179.9° |
| N27 | C23 | N24 | HN24 | 179.9° | 180.0° |
| N27 | C23 | N24 | HN2A | 60.1° | 0.0° |
| C23 | N27 | C28 | H28 | 179.6° | 179.7° |
| H1 | C1 | C2 | H2 | 172.9° | 177.0° |
| H1 | C1 | C2 | H2A | 52.9° | 56.8° |
| H1A | C1 | C2 | H2 | 52.9° | 56.9° |
| H1A | C1 | C2 | H2A | 67.1° | 63.3° |
| H4 | C4 | C5 | H5 | 43.9° | 56.8° |
| H4 | C4 | C5 | H5A | 163.9° | 177.0° |
| H4A | C4 | C5 | H5 | 76.0° | 63.3° |
| H4A | C4 | C5 | H5A | 44.0° | 56.8° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H16 | C16 | C17 | H17 | 1.8° | 0.3° |
| H16 | C16 | C17 | H17A | 121.8° | 122.4° |
| H16A | C16 | C17 | H17 | 118.2° | 122.5° |
| H16A | C16 | C17 | H17A | 1.8° | 0.2° |
