MBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | O4 | sing | 1.36Å | 1.34Å | Aromatic |
| C3 | C7 | sing | 1.41Å | 1.45Å | Aromatic |
| O4 | C5 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.43Å | 1.45Å | Aromatic |
| C6 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | N16 | doub | 1.31Å | 1.37Å | Aromatic |
| C7 | N13 | sing | 1.37Å | 1.30Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C10 | C22 | sing | 1.45Å | 1.45Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| N13 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| N13 | HN13 | sing | 1.01Å | 1.00Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.45Å | 1.44Å | |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | N26 | sing | 1.39Å | 1.35Å | |
| C21 | N25 | doub | 1.32Å | 1.34Å | |
| C22 | N24 | sing | 1.39Å | 1.34Å | |
| C22 | N23 | doub | 1.32Å | 1.35Å | |
| N23 | HN23 | sing | 1.03Å | 1.00Å | |
| N24 | H241 | sing | 1.01Å | 1.00Å | |
| N24 | H242 | sing | 1.01Å | 1.00Å | |
| N25 | HN25 | sing | 1.03Å | 1.00Å | |
| N26 | H261 | sing | 1.01Å | 1.00Å | |
| N26 | H262 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | C2 | 107.1° | 106.1° |
| C5 | C1 | H1 | 126.5° | 126.6° |
| C1 | C5 | O4 | 108.9° | 110.6° |
| C1 | C5 | C6 | 127.2° | 134.0° |
| C2 | C1 | H1 | 126.5° | 127.3° |
| C1 | C2 | C3 | 105.2° | 106.3° |
| C1 | C2 | H2 | 127.4° | 127.1° |
| C3 | C2 | H2 | 127.4° | 126.6° |
| C2 | C3 | O4 | 110.2° | 110.2° |
| C2 | C3 | C7 | 125.4° | 127.5° |
| O4 | C3 | C7 | 124.4° | 122.3° |
| C3 | O4 | C5 | 108.5° | 106.8° |
| C3 | C7 | N16 | 120.7° | 124.9° |
| C3 | C7 | N13 | 128.1° | 123.1° |
| O4 | C5 | C6 | 123.8° | 115.4° |
| C5 | C6 | C8 | 121.0° | 120.2° |
| C5 | C6 | C12 | 118.7° | 120.3° |
| C8 | C6 | C12 | 120.3° | 119.5° |
| C6 | C8 | C9 | 118.9° | 120.3° |
| C6 | C8 | H8 | 120.5° | 120.6° |
| C6 | C12 | C11 | 120.6° | 120.3° |
| C6 | C12 | H12 | 119.7° | 120.6° |
| N16 | C7 | N13 | 111.2° | 111.9° |
| C7 | N16 | C15 | 106.9° | 105.0° |
| C7 | N13 | C14 | 107.3° | 107.8° |
| C7 | N13 | HN13 | 126.3° | 126.4° |
| C9 | C8 | H8 | 120.6° | 119.1° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C8 | C9 | H9 | 119.6° | 119.4° |
| C10 | C9 | H9 | 119.7° | 120.6° |
| C9 | C10 | C22 | 119.9° | 120.0° |
| C9 | C10 | C11 | 120.5° | 120.0° |
| C22 | C10 | C11 | 119.6° | 120.0° |
| C10 | C22 | N24 | 118.4° | 124.5° |
| C10 | C22 | N23 | 120.9° | 117.9° |
| C10 | C11 | C12 | 119.1° | 120.0° |
| C10 | C11 | H11 | 120.4° | 120.6° |
| C12 | C11 | H11 | 120.5° | 119.4° |
| C11 | C12 | H12 | 119.7° | 119.1° |
| C14 | N13 | HN13 | 126.3° | 125.8° |
| N13 | C14 | C15 | 108.3° | 104.4° |
| N13 | C14 | C20 | 132.8° | 132.3° |
| C15 | C14 | C20 | 118.8° | 123.3° |
| C14 | C15 | N16 | 106.2° | 110.8° |
| C14 | C15 | C17 | 122.1° | 119.1° |
| C14 | C20 | C19 | 119.6° | 116.7° |
| C14 | C20 | H20 | 120.2° | 121.8° |
| N16 | C15 | C17 | 131.7° | 130.0° |
| C15 | C17 | C18 | 118.4° | 118.6° |
| C15 | C17 | H17 | 120.8° | 120.4° |
| C18 | C17 | H17 | 120.8° | 121.0° |
| C17 | C18 | C19 | 120.0° | 121.0° |
| C17 | C18 | C21 | 119.1° | 119.4° |
| C19 | C18 | C21 | 120.9° | 119.6° |
| C18 | C19 | C20 | 121.0° | 121.2° |
| C18 | C19 | H19 | 119.5° | 120.1° |
| C18 | C21 | N26 | 119.2° | 124.5° |
| C18 | C21 | N25 | 121.0° | 117.9° |
| C20 | C19 | H19 | 119.5° | 118.7° |
| C19 | C20 | H20 | 120.1° | 121.5° |
| N26 | C21 | N25 | 119.8° | 117.7° |
| C21 | N26 | H261 | 108.7° | 121.5° |
| C21 | N26 | H262 | 125.7° | 122.1° |
| C21 | N25 | HN25 | 108.7° | 109.6° |
| N24 | C22 | N23 | 120.7° | 117.6° |
| C22 | N24 | H241 | 110.3° | 121.6° |
| C22 | N24 | H242 | 124.8° | 122.1° |
| C22 | N23 | HN23 | 110.3° | 109.6° |
| H241 | N24 | H242 | 124.8° | 116.3° |
| H261 | N26 | H262 | 125.7° | 116.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | C2 | H1 | 180.0° | 180.0° |
| C5 | C1 | C2 | C3 | 0.7° | 0.0° |
| C5 | C1 | C2 | H2 | 179.3° | 180.0° |
| C1 | C5 | O4 | C3 | 0.0° | 0.0° |
| C1 | C5 | O4 | C6 | 179.1° | 180.0° |
| C1 | C5 | C6 | C8 | 4.1° | 0.0° |
| C1 | C5 | C6 | C12 | 175.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O4 | 0.7° | 0.0° |
| C1 | C2 | C3 | C7 | 179.4° | 180.0° |
| C2 | C1 | C5 | O4 | 0.5° | 0.0° |
| C2 | C1 | C5 | C6 | 179.5° | 179.9° |
| H1 | C1 | C2 | C3 | 179.3° | 180.0° |
| H1 | C1 | C2 | H2 | 0.7° | 0.0° |
| H1 | C1 | C5 | O4 | 179.5° | 180.0° |
| H1 | C1 | C5 | C6 | 0.5° | 0.0° |
| C2 | C3 | O4 | C7 | 178.7° | 180.0° |
| C2 | C3 | O4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C7 | N16 | 166.1° | 0.1° |
| C2 | C3 | C7 | N13 | 13.6° | 179.9° |
| H2 | C2 | C3 | O4 | 179.3° | 180.0° |
| H2 | C2 | C3 | C7 | 0.6° | 0.0° |
| C3 | O4 | C5 | C6 | 179.1° | 180.0° |
| O4 | C3 | C7 | N16 | 12.4° | 179.9° |
| O4 | C3 | C7 | N13 | 167.9° | 0.1° |
| C7 | C3 | O4 | C5 | 179.1° | 180.0° |
| C3 | C7 | N16 | N13 | 179.7° | 179.8° |
| C3 | C7 | N13 | C14 | 179.8° | 179.9° |
| C3 | C7 | N13 | HN13 | 0.2° | 0.1° |
| C3 | C7 | N16 | C15 | 179.8° | 179.9° |
| O4 | C5 | C6 | C8 | 177.0° | 180.0° |
| O4 | C5 | C6 | C12 | 4.0° | 0.1° |
| C5 | C6 | C8 | C12 | 179.0° | 180.0° |
| C5 | C6 | C8 | C9 | 179.7° | 179.9° |
| C5 | C6 | C8 | H8 | 0.3° | 0.1° |
| C5 | C6 | C12 | C11 | 179.7° | 179.9° |
| C5 | C6 | C12 | H12 | 0.3° | 0.1° |
| C6 | C8 | C9 | H8 | 180.0° | 180.0° |
| C6 | C8 | C9 | C10 | 0.3° | 0.0° |
| C6 | C8 | C9 | H9 | 179.7° | 179.9° |
| C8 | C6 | C12 | C11 | 0.7° | 0.0° |
| C8 | C6 | C12 | H12 | 179.3° | 179.8° |
| C12 | C6 | C8 | C9 | 0.7° | 0.0° |
| C12 | C6 | C8 | H8 | 179.4° | 180.0° |
| C6 | C12 | C11 | C10 | 0.4° | 0.0° |
| C6 | C12 | C11 | H12 | 180.0° | 179.8° |
| C6 | C12 | C11 | H11 | 179.6° | 179.9° |
| N16 | C7 | N13 | C14 | 0.1° | 0.0° |
| N16 | C7 | N13 | HN13 | 179.9° | 180.0° |
| C7 | N16 | C15 | C14 | 0.0° | 0.0° |
| C7 | N16 | C15 | C17 | 179.9° | 179.9° |
| C7 | N13 | C14 | HN13 | 180.0° | 180.0° |
| C7 | N13 | C14 | C15 | 0.1° | 0.0° |
| C7 | N13 | C14 | C20 | 179.9° | 180.0° |
| N13 | C7 | N16 | C15 | 0.1° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C22 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| H8 | C8 | C9 | C10 | 179.7° | 180.0° |
| H8 | C8 | C9 | H9 | 0.3° | 0.0° |
| C9 | C10 | C22 | C11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C9 | C10 | C22 | N24 | 145.0° | 0.1° |
| C9 | C10 | C22 | N23 | 34.7° | 180.0° |
| H9 | C9 | C10 | C22 | 0.0° | 0.0° |
| H9 | C9 | C10 | C11 | 180.0° | 180.0° |
| C22 | C10 | C11 | C12 | 180.0° | 180.0° |
| C22 | C10 | C11 | H11 | 0.0° | 0.1° |
| C10 | C22 | N24 | N23 | 179.8° | 179.9° |
| C10 | C22 | N23 | HN23 | 0.3° | 0.0° |
| C10 | C22 | N24 | H241 | 179.7° | 179.7° |
| C10 | C22 | N24 | H242 | 0.3° | 1.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.6° | 179.8° |
| C11 | C10 | C22 | N24 | 34.9° | 179.9° |
| C11 | C10 | C22 | N23 | 145.3° | 0.0° |
| H11 | C11 | C12 | H12 | 0.4° | 0.1° |
| N13 | C14 | C15 | C20 | 180.0° | 180.0° |
| N13 | C14 | C15 | N16 | 0.0° | 0.0° |
| N13 | C14 | C15 | C17 | 179.9° | 180.0° |
| N13 | C14 | C20 | C19 | 180.0° | 180.0° |
| N13 | C14 | C20 | H20 | 0.0° | 0.0° |
| HN13 | N13 | C14 | C15 | 179.9° | 180.0° |
| HN13 | N13 | C14 | C20 | 0.1° | 0.0° |
| C14 | C15 | N16 | C17 | 179.9° | 179.9° |
| C14 | C15 | C17 | C18 | 0.2° | 0.1° |
| C14 | C15 | C17 | H17 | 179.8° | 179.9° |
| C15 | C14 | C20 | C19 | 0.0° | 0.1° |
| C15 | C14 | C20 | H20 | 180.0° | 179.9° |
| C20 | C14 | C15 | N16 | 179.9° | 180.0° |
| C20 | C14 | C15 | C17 | 0.2° | 0.1° |
| C14 | C20 | C19 | C18 | 0.1° | 0.1° |
| C14 | C20 | C19 | H20 | 180.0° | 180.0° |
| C14 | C20 | C19 | H19 | 180.0° | 180.0° |
| N16 | C15 | C17 | C18 | 179.9° | 180.0° |
| N16 | C15 | C17 | H17 | 0.1° | 0.2° |
| C15 | C17 | C18 | H17 | 180.0° | 179.8° |
| C15 | C17 | C18 | C19 | 0.1° | 0.0° |
| C15 | C17 | C18 | C21 | 179.9° | 179.9° |
| C17 | C18 | C19 | C21 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C17 | C18 | C21 | N26 | 26.8° | 179.9° |
| C17 | C18 | C21 | N25 | 154.3° | 0.1° |
| H17 | C17 | C18 | C19 | 179.9° | 179.9° |
| H17 | C17 | C18 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C18 | C21 | N26 | 153.2° | 0.0° |
| C19 | C18 | C21 | N25 | 25.7° | 180.0° |
| C21 | C18 | C19 | C20 | 180.0° | 179.9° |
| C21 | C18 | C19 | H19 | 0.0° | 0.0° |
| C18 | C21 | N26 | N25 | 178.9° | 180.0° |
| C18 | C21 | N25 | HN25 | 0.5° | 0.1° |
| C18 | C21 | N26 | H261 | 180.0° | 179.7° |
| C18 | C21 | N26 | H262 | 0.0° | 1.0° |
| H19 | C19 | C20 | H20 | 0.0° | 0.0° |
| N26 | C21 | N25 | HN25 | 179.5° | 180.0° |
| C21 | N26 | H261 | H262 | 179.9° | 179.4° |
| N25 | C21 | N26 | H261 | 1.1° | 0.3° |
| N25 | C21 | N26 | H262 | 178.9° | 179.1° |
| N24 | C22 | N23 | HN23 | 180.0° | 180.0° |
| C22 | N24 | H241 | H242 | 180.0° | 179.3° |
| N23 | C22 | N24 | H241 | 0.0° | 0.2° |
| N23 | C22 | N24 | H242 | 180.0° | 179.1° |
