M2B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| O3 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.38Å | 1.36Å | |
| C5 | N6 | doub | 1.30Å | 1.34Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.37Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.38Å | Aromatic |
| N7 | C10 | sing | 1.40Å | 1.44Å | |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| N9 | H4 | sing | 0.97Å | 1.00Å | |
| N9 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | O3 | 125.8° | 119.9° |
| N1 | C2 | C4 | 114.8° | 120.1° |
| C2 | N1 | H1 | 120.0° | 120.0° |
| C2 | N1 | H2 | 120.0° | 120.1° |
| O3 | C2 | C4 | 119.3° | 120.0° |
| C2 | C4 | C5 | 131.6° | 126.5° |
| C2 | C4 | C8 | 123.5° | 126.6° |
| C5 | C4 | C8 | 104.9° | 107.0° |
| C4 | C5 | N6 | 111.7° | 108.2° |
| C4 | C5 | H3 | 124.1° | 125.9° |
| C4 | C8 | N9 | 129.4° | 126.4° |
| C4 | C8 | N7 | 107.1° | 107.1° |
| N9 | C8 | N7 | 123.6° | 126.5° |
| C8 | N9 | H4 | 109.5° | 120.0° |
| C8 | N9 | H5 | 109.5° | 120.0° |
| C5 | N6 | N7 | 104.8° | 109.3° |
| N6 | C5 | H3 | 124.1° | 125.9° |
| C8 | N7 | N6 | 111.5° | 108.5° |
| C8 | N7 | C10 | 128.2° | 125.7° |
| N6 | N7 | C10 | 120.1° | 125.8° |
| N7 | C10 | C11 | 120.0° | 120.1° |
| N7 | C10 | C15 | 119.2° | 120.1° |
| C10 | C11 | C12 | 120.2° | 119.9° |
| C11 | C10 | C15 | 120.8° | 119.9° |
| C10 | C11 | H6 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C12 | C11 | H6 | 119.9° | 120.0° |
| C11 | C12 | H7 | 120.3° | 120.0° |
| C10 | C15 | C14 | 118.8° | 119.9° |
| C10 | C15 | H10 | 120.6° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.2° |
| C13 | C12 | H7 | 120.3° | 120.0° |
| C12 | C13 | H8 | 120.0° | 119.9° |
| C15 | C14 | C13 | 120.8° | 120.1° |
| C15 | C14 | H9 | 119.6° | 120.0° |
| C14 | C15 | H10 | 120.6° | 120.1° |
| C14 | C13 | H8 | 120.0° | 119.9° |
| C13 | C14 | H9 | 119.6° | 119.9° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H4 | N9 | H5 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | O3 | C4 | 179.5° | 180.0° |
| N1 | C2 | C4 | C5 | 3.6° | 0.0° |
| N1 | C2 | C4 | C8 | 176.5° | 179.7° |
| C2 | N1 | H1 | H2 | 180.0° | 179.6° |
| O3 | C2 | C4 | C5 | 175.9° | 180.0° |
| O3 | C2 | C4 | C8 | 4.0° | 0.3° |
| O3 | C2 | N1 | H1 | 0.0° | 179.9° |
| O3 | C2 | N1 | H2 | 180.0° | 0.3° |
| C2 | C4 | C5 | C8 | 180.0° | 179.7° |
| C2 | C4 | C8 | N9 | 0.3° | 0.0° |
| C2 | C4 | C5 | N6 | 179.9° | 180.0° |
| C2 | C4 | C8 | N7 | 179.7° | 179.9° |
| C4 | C2 | N1 | H1 | 179.5° | 0.0° |
| C4 | C2 | N1 | H2 | 0.5° | 179.7° |
| C2 | C4 | C5 | H3 | 0.2° | 0.0° |
| C5 | C4 | C8 | N9 | 179.7° | 179.7° |
| C4 | C5 | N6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C8 | N7 | 0.3° | 0.4° |
| C4 | C5 | N6 | N7 | 0.1° | 0.0° |
| C4 | C8 | N9 | N7 | 180.0° | 179.8° |
| C8 | C4 | C5 | N6 | 0.1° | 0.3° |
| C4 | C8 | N7 | N6 | 0.4° | 0.4° |
| C4 | C8 | N7 | C10 | 175.0° | 179.8° |
| C8 | C4 | C5 | H3 | 179.9° | 179.7° |
| C4 | C8 | N9 | H4 | 180.0° | 0.0° |
| C4 | C8 | N9 | H5 | 60.0° | 180.0° |
| N9 | C8 | N7 | N6 | 179.6° | 179.7° |
| N9 | C8 | N7 | C10 | 5.0° | 0.0° |
| C8 | N9 | H4 | H5 | 120.0° | 180.0° |
| C5 | N6 | N7 | C8 | 0.3° | 0.3° |
| C5 | N6 | N7 | C10 | 175.5° | 180.0° |
| C8 | N7 | N6 | C10 | 175.8° | 179.8° |
| C8 | N7 | C10 | C11 | 43.0° | 34.4° |
| C8 | N7 | C10 | C15 | 135.6° | 145.3° |
| N7 | C8 | N9 | H4 | 0.0° | 179.8° |
| N7 | C8 | N9 | H5 | 120.0° | 0.2° |
| N6 | N7 | C10 | C11 | 132.1° | 145.3° |
| N6 | N7 | C10 | C15 | 49.3° | 35.0° |
| N7 | N6 | C5 | H3 | 179.9° | 180.0° |
| N7 | C10 | C11 | C15 | 178.6° | 179.7° |
| N7 | C10 | C11 | C12 | 178.2° | 180.0° |
| N7 | C10 | C15 | C14 | 178.7° | 179.7° |
| N7 | C10 | C11 | H6 | 1.8° | 0.1° |
| N7 | C10 | C15 | H10 | 1.3° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.5° |
| C10 | C11 | C12 | H7 | 179.7° | 179.9° |
| C11 | C10 | C15 | H10 | 179.9° | 179.7° |
| C12 | C11 | C10 | C15 | 0.3° | 0.3° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H8 | 179.9° | 180.0° |
| C10 | C15 | C14 | H10 | 180.0° | 179.7° |
| C10 | C15 | C14 | C13 | 0.5° | 0.5° |
| C15 | C10 | C11 | H6 | 179.7° | 179.8° |
| C10 | C15 | C14 | H9 | 179.5° | 179.7° |
| C12 | C13 | C14 | C15 | 0.6° | 0.2° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | H6 | 179.7° | 179.9° |
| C12 | C13 | C14 | H9 | 179.4° | 180.0° |
| C15 | C14 | C13 | H9 | 180.0° | 179.7° |
| C15 | C14 | C13 | H8 | 179.4° | 179.8° |
| C14 | C13 | C12 | H7 | 179.9° | 179.9° |
| C13 | C14 | C15 | H10 | 179.5° | 179.7° |
| H6 | C11 | C12 | H7 | 0.3° | 0.0° |
| H7 | C12 | C13 | H8 | 0.1° | 0.1° |
| H8 | C13 | C14 | H9 | 0.6° | 0.0° |
| H9 | C14 | C15 | H10 | 0.5° | 0.0° |
