MK2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N22 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | C7 | sing | 1.46Å | 1.42Å | Aromatic |
| C17 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N23 | C10 | doub | 1.30Å | 1.37Å | Aromatic |
| C10 | C15 | sing | 1.46Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | O26 | sing | 1.35Å | 1.37Å | Aromatic |
| N25 | C13 | sing | 1.39Å | 1.40Å | |
| C13 | N24 | sing | 1.33Å | 1.33Å | Aromatic |
| C14 | N25 | sing | 1.40Å | 1.41Å | |
| C18 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.45Å | Aromatic |
| C18 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| O26 | C17 | sing | 1.35Å | 1.37Å | Aromatic |
| N21 | C18 | sing | 1.37Å | 1.35Å | Aromatic |
| N24 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| N20 | C19 | sing | 1.38Å | 1.39Å | |
| C19 | N22 | sing | 1.32Å | 1.35Å | Aromatic |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| N20 | HN2A | sing | 0.97Å | 1.00Å | |
| N21 | N23 | sing | 1.40Å | 1.35Å | Aromatic |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 121.2° | 120.4° |
| C2 | C1 | H1 | 119.4° | 119.8° |
| C1 | C2 | C4 | 123.8° | 120.7° |
| C1 | C2 | H2 | 118.1° | 119.6° |
| C3 | C1 | H1 | 119.5° | 119.8° |
| C1 | C3 | C11 | 116.7° | 119.7° |
| C1 | C3 | H3 | 121.7° | 120.2° |
| C4 | C2 | H2 | 118.1° | 119.7° |
| C2 | C4 | C12 | 113.9° | 119.8° |
| C2 | C4 | H4 | 123.0° | 120.0° |
| C11 | C3 | H3 | 121.6° | 120.1° |
| C3 | C11 | C7 | 134.3° | 134.2° |
| C3 | C11 | C12 | 120.2° | 120.1° |
| C12 | C4 | H4 | 123.1° | 120.2° |
| C4 | C12 | C11 | 124.3° | 119.2° |
| C4 | C12 | O26 | 125.0° | 133.2° |
| C13 | C5 | C6 | 117.2° | 118.5° |
| C13 | C5 | H5 | 121.4° | 120.8° |
| C5 | C13 | N25 | 119.0° | 120.5° |
| C5 | C13 | N24 | 122.7° | 119.0° |
| C6 | C5 | H5 | 121.4° | 120.7° |
| C5 | C6 | N22 | 122.2° | 119.3° |
| C5 | C6 | H6 | 118.9° | 120.4° |
| N22 | C6 | H6 | 118.9° | 120.3° |
| C6 | N22 | C19 | 115.9° | 120.9° |
| C11 | C7 | C17 | 107.2° | 106.1° |
| C11 | C7 | H7 | 126.4° | 127.0° |
| C7 | C11 | C12 | 105.6° | 105.7° |
| C17 | C7 | H7 | 126.4° | 126.9° |
| C7 | C17 | C16 | 131.3° | 125.1° |
| C7 | C17 | O26 | 109.6° | 109.8° |
| C15 | C8 | C14 | 109.4° | 119.9° |
| C15 | C8 | H8 | 125.3° | 120.1° |
| C8 | C15 | C10 | 123.0° | 133.7° |
| C8 | C15 | C18 | 129.4° | 119.9° |
| C14 | C8 | H8 | 125.3° | 120.0° |
| C8 | C14 | C9 | 123.1° | 120.5° |
| C8 | C14 | N25 | 123.1° | 119.8° |
| C16 | C9 | C14 | 126.5° | 120.4° |
| C16 | C9 | H9 | 116.8° | 119.8° |
| C9 | C16 | C17 | 122.7° | 120.2° |
| C9 | C16 | C18 | 112.7° | 119.7° |
| C14 | C9 | H9 | 116.8° | 119.8° |
| C9 | C14 | N25 | 113.8° | 119.7° |
| N23 | C10 | C15 | 104.0° | 107.8° |
| N23 | C10 | H10 | 128.0° | 126.1° |
| C10 | N23 | N21 | 114.2° | 110.0° |
| C15 | C10 | H10 | 128.0° | 126.2° |
| C10 | C15 | C18 | 107.6° | 106.4° |
| C11 | C12 | O26 | 110.7° | 107.6° |
| C12 | O26 | C17 | 107.0° | 110.9° |
| N25 | C13 | N24 | 118.3° | 120.5° |
| C13 | N25 | C14 | 126.6° | 120.0° |
| C13 | N25 | HN25 | 116.7° | 120.0° |
| C13 | N24 | C19 | 115.8° | 120.6° |
| C14 | N25 | HN25 | 116.7° | 120.0° |
| C15 | C18 | C16 | 118.9° | 119.6° |
| C15 | C18 | N21 | 109.6° | 106.8° |
| C17 | C16 | C18 | 124.6° | 120.1° |
| C16 | C17 | O26 | 119.1° | 125.1° |
| C16 | C18 | N21 | 131.6° | 133.7° |
| C18 | N21 | N23 | 104.7° | 109.1° |
| C18 | N21 | HN21 | 127.7° | 125.4° |
| N24 | C19 | N20 | 112.5° | 119.2° |
| N24 | C19 | N22 | 126.2° | 121.7° |
| N20 | C19 | N22 | 121.3° | 119.2° |
| C19 | N20 | HN20 | 109.5° | 120.0° |
| C19 | N20 | HN2A | 109.5° | 120.0° |
| HN20 | N20 | HN2A | 109.5° | 120.0° |
| N23 | N21 | HN21 | 127.6° | 125.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.8° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C11 | 0.0° | 0.2° |
| C2 | C1 | C3 | H3 | 180.0° | 179.7° |
| C1 | C2 | C4 | C12 | 0.0° | 0.0° |
| C1 | C2 | C4 | H4 | 180.0° | 180.0° |
| C3 | C1 | C2 | C4 | 0.1° | 0.0° |
| C3 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C3 | C11 | H3 | 180.0° | 179.9° |
| C1 | C3 | C11 | C7 | 179.8° | 180.0° |
| C1 | C3 | C11 | C12 | 0.1° | 0.4° |
| H1 | C1 | C2 | C4 | 180.0° | 179.8° |
| H1 | C1 | C2 | H2 | 0.0° | 0.2° |
| H1 | C1 | C3 | C11 | 180.0° | 180.0° |
| H1 | C1 | C3 | H3 | 0.0° | 0.1° |
| C2 | C4 | C12 | H4 | 180.0° | 180.0° |
| C2 | C4 | C12 | C11 | 0.2° | 0.2° |
| C2 | C4 | C12 | O26 | 179.9° | 180.0° |
| H2 | C2 | C4 | C12 | 180.0° | 180.0° |
| H2 | C2 | C4 | H4 | 0.0° | 0.0° |
| C3 | C11 | C12 | C4 | 0.2° | 0.5° |
| C3 | C11 | C7 | C12 | 180.0° | 179.6° |
| C3 | C11 | C7 | C17 | 179.8° | 179.5° |
| C3 | C11 | C7 | H7 | 0.2° | 0.0° |
| C3 | C11 | C12 | O26 | 180.0° | 179.7° |
| H3 | C3 | C11 | C7 | 0.2° | 0.1° |
| H3 | C3 | C11 | C12 | 179.9° | 179.5° |
| C4 | C12 | C11 | C7 | 179.7° | 179.9° |
| C4 | C12 | C11 | O26 | 179.8° | 179.8° |
| C4 | C12 | O26 | C17 | 180.0° | 180.0° |
| H4 | C4 | C12 | C11 | 179.9° | 179.7° |
| H4 | C4 | C12 | O26 | 0.1° | 0.0° |
| C13 | C5 | C6 | H5 | 180.0° | 179.7° |
| C13 | C5 | C6 | N22 | 0.0° | 0.2° |
| C13 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C13 | N25 | N24 | 179.6° | 179.9° |
| C5 | C13 | N25 | C14 | 166.4° | 174.3° |
| C5 | C13 | N24 | C19 | 0.2° | 0.6° |
| C5 | C13 | N25 | HN25 | 13.6° | 5.7° |
| C5 | C6 | N22 | H6 | 180.0° | 180.0° |
| C6 | C5 | C13 | N25 | 179.5° | 180.0° |
| C6 | C5 | C13 | N24 | 0.1° | 0.1° |
| C5 | C6 | N22 | C19 | 0.1° | 0.0° |
| H5 | C5 | C6 | N22 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| H5 | C5 | C13 | N25 | 0.5° | 0.2° |
| H5 | C5 | C13 | N24 | 179.9° | 179.7° |
| C6 | N22 | C19 | N24 | 0.0° | 0.6° |
| C6 | N22 | C19 | N20 | 179.5° | 180.0° |
| H6 | C6 | N22 | C19 | 179.9° | 180.0° |
| C11 | C7 | C17 | H7 | 180.0° | 179.5° |
| C7 | C11 | C12 | O26 | 0.0° | 0.1° |
| C11 | C7 | C17 | C16 | 179.3° | 179.4° |
| C11 | C7 | C17 | O26 | 0.4° | 0.3° |
| C7 | C17 | C16 | C9 | 10.8° | 49.9° |
| C17 | C7 | C11 | C12 | 0.3° | 0.1° |
| C7 | C17 | O26 | C12 | 0.4° | 0.3° |
| C7 | C17 | C16 | O26 | 178.8° | 179.6° |
| C7 | C17 | C16 | C18 | 166.8° | 129.4° |
| H7 | C7 | C11 | C12 | 179.7° | 179.6° |
| H7 | C7 | C17 | C16 | 0.7° | 0.0° |
| H7 | C7 | C17 | O26 | 179.6° | 179.7° |
| C15 | C8 | C14 | H8 | 180.0° | 179.8° |
| C15 | C8 | C14 | C9 | 0.7° | 0.2° |
| C8 | C15 | C10 | N23 | 179.6° | 179.9° |
| C8 | C15 | C10 | C18 | 180.0° | 179.9° |
| C8 | C15 | C10 | H10 | 0.4° | 0.0° |
| C15 | C8 | C14 | N25 | 179.7° | 179.8° |
| C8 | C15 | C18 | C16 | 0.2° | 0.0° |
| C8 | C15 | C18 | N21 | 179.6° | 180.0° |
| C8 | C14 | C9 | C16 | 0.6° | 0.6° |
| C8 | C14 | C9 | N25 | 179.6° | 180.0° |
| C8 | C14 | C9 | H9 | 179.4° | 180.0° |
| C14 | C8 | C15 | C10 | 179.6° | 180.0° |
| C8 | C14 | N25 | C13 | 0.0° | 146.9° |
| C14 | C8 | C15 | C18 | 0.3° | 0.1° |
| C8 | C14 | N25 | HN25 | 180.0° | 33.1° |
| H8 | C8 | C14 | C9 | 179.3° | 180.0° |
| H8 | C8 | C15 | C10 | 0.4° | 0.2° |
| H8 | C8 | C14 | N25 | 0.3° | 0.0° |
| H8 | C8 | C15 | C18 | 179.7° | 179.7° |
| C16 | C9 | C14 | H9 | 180.0° | 179.3° |
| C16 | C9 | C14 | N25 | 179.8° | 179.4° |
| C9 | C16 | C18 | C15 | 0.4° | 0.3° |
| C9 | C16 | C17 | C18 | 177.6° | 179.4° |
| C9 | C16 | C17 | O26 | 170.4° | 129.7° |
| C9 | C16 | C18 | N21 | 179.6° | 179.7° |
| C9 | C14 | N25 | C13 | 179.7° | 33.1° |
| C14 | C9 | C16 | C17 | 177.8° | 180.0° |
| C14 | C9 | C16 | C18 | 0.0° | 0.6° |
| C9 | C14 | N25 | HN25 | 0.4° | 146.9° |
| H9 | C9 | C14 | N25 | 0.3° | 0.1° |
| H9 | C9 | C16 | C17 | 2.2° | 0.6° |
| H9 | C9 | C16 | C18 | 180.0° | 180.0° |
| N23 | C10 | C15 | H10 | 180.0° | 179.9° |
| N23 | C10 | C15 | C18 | 0.4° | 0.0° |
| C10 | N23 | N21 | C18 | 0.0° | 0.0° |
| C10 | N23 | N21 | HN21 | 180.0° | 180.0° |
| C10 | C15 | C18 | C16 | 179.8° | 180.0° |
| C10 | C15 | C18 | N21 | 0.5° | 0.0° |
| C15 | C10 | N23 | N21 | 0.3° | 0.0° |
| H10 | C10 | C15 | C18 | 179.6° | 180.0° |
| H10 | C10 | N23 | N21 | 179.7° | 180.0° |
| C11 | C12 | O26 | C17 | 0.2° | 0.2° |
| C12 | O26 | C17 | C16 | 179.4° | 179.4° |
| C13 | N25 | C14 | HN25 | 180.0° | 180.0° |
| N25 | C13 | N24 | C19 | 179.4° | 179.5° |
| N24 | C13 | N25 | C14 | 14.0° | 5.8° |
| C13 | N24 | C19 | N20 | 179.4° | 179.6° |
| C13 | N24 | C19 | N22 | 0.1° | 0.9° |
| N24 | C13 | N25 | HN25 | 166.0° | 174.2° |
| C15 | C18 | C16 | C17 | 177.4° | 179.7° |
| C15 | C18 | C16 | N21 | 179.2° | 180.0° |
| C15 | C18 | N21 | N23 | 0.3° | 0.0° |
| C15 | C18 | N21 | HN21 | 179.7° | 180.0° |
| C17 | C16 | C18 | N21 | 1.8° | 0.3° |
| C18 | C16 | C17 | O26 | 12.1° | 50.9° |
| C16 | C18 | N21 | N23 | 179.6° | 179.9° |
| C16 | C18 | N21 | HN21 | 0.4° | 0.1° |
| C18 | N21 | N23 | HN21 | 180.0° | 180.0° |
| N24 | C19 | N20 | N22 | 179.6° | 179.5° |
| N24 | C19 | N20 | HN20 | 0.0° | 179.5° |
| N24 | C19 | N20 | HN2A | 120.0° | 0.6° |
| C19 | N20 | HN20 | HN2A | 120.0° | 180.0° |
| N22 | C19 | N20 | HN20 | 179.5° | 0.0° |
| N22 | C19 | N20 | HN2A | 60.4° | 180.0° |
