MSR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C14 | O17 | sing | 1.36Å | 1.36Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C11 | N3 | sing | 1.38Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.33Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | NFE | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| NFE | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.5° | 120.0° |
| C13 | C12 | H12 | 119.8° | 119.2° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C12 | C13 | H13 | 120.1° | 119.7° |
| C11 | C12 | H12 | 119.7° | 120.8° |
| C12 | C11 | C16 | 119.2° | 120.0° |
| C12 | C11 | N3 | 119.9° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.3° |
| C13 | C14 | O17 | 119.6° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| O17 | C14 | C15 | 120.2° | 120.1° |
| C14 | O17 | HO17 | 109.5° | 110.3° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.3° |
| C16 | C15 | H15 | 120.0° | 119.6° |
| C15 | C16 | C11 | 120.2° | 120.0° |
| C15 | C16 | H16 | 119.9° | 119.2° |
| C11 | C16 | H16 | 119.9° | 120.8° |
| C16 | C11 | N3 | 120.8° | 120.0° |
| C11 | N3 | C4 | 126.9° | 126.6° |
| C11 | N3 | C2 | 125.9° | 126.5° |
| C4 | N3 | C2 | 107.1° | 106.9° |
| N3 | C4 | C5 | 108.2° | 105.1° |
| N3 | C4 | H4 | 125.9° | 122.6° |
| N3 | C2 | NFE | 108.8° | 112.1° |
| N3 | C2 | H2 | 125.6° | 122.4° |
| C5 | C4 | H4 | 125.9° | 132.3° |
| C4 | C5 | NFE | 108.2° | 111.1° |
| C4 | C5 | H5 | 125.9° | 127.6° |
| NFE | C5 | H5 | 125.9° | 121.3° |
| C5 | NFE | C2 | 107.7° | 104.7° |
| NFE | C2 | H2 | 125.6° | 125.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | O17 | 178.5° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C11 | C16 | 0.5° | 0.0° |
| C13 | C12 | C11 | N3 | 176.2° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.5° | 0.0° |
| C12 | C11 | C16 | N3 | 176.6° | 180.0° |
| C12 | C11 | C16 | H16 | 179.6° | 180.0° |
| C12 | C11 | N3 | C4 | 178.9° | 0.0° |
| C12 | C11 | N3 | C2 | 0.3° | 180.0° |
| H12 | C12 | C13 | C14 | 180.0° | 179.9° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H12 | C12 | C11 | C16 | 179.5° | 179.9° |
| H12 | C12 | C11 | N3 | 3.8° | 0.1° |
| C13 | C14 | O17 | C15 | 178.9° | 179.9° |
| C13 | C14 | O17 | HO17 | 170.2° | 12.2° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| H13 | C13 | C14 | O17 | 1.4° | 0.0° |
| H13 | C13 | C14 | C15 | 179.6° | 180.0° |
| O17 | C14 | C15 | C16 | 178.5° | 179.9° |
| O17 | C14 | C15 | H15 | 1.5° | 0.1° |
| C15 | C14 | O17 | HO17 | 8.7° | 167.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | N3 | 176.2° | 180.0° |
| H15 | C15 | C16 | C11 | 180.0° | 180.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| C16 | C11 | N3 | C4 | 2.3° | 180.0° |
| C16 | C11 | N3 | C2 | 176.3° | 0.0° |
| H16 | C16 | C11 | N3 | 3.8° | 0.0° |
| C11 | N3 | C4 | C2 | 178.8° | 180.0° |
| C11 | N3 | C4 | C5 | 178.7° | 180.0° |
| C11 | N3 | C4 | H4 | 1.3° | 0.1° |
| C11 | N3 | C2 | NFE | 178.8° | 180.0° |
| C11 | N3 | C2 | H2 | 1.2° | 0.0° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | NFE | 0.1° | 0.0° |
| N3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | N3 | C2 | NFE | 0.1° | 0.0° |
| C4 | N3 | C2 | H2 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | H4 | 179.8° | 179.9° |
| N3 | C2 | NFE | C5 | 0.0° | 0.0° |
| N3 | C2 | NFE | H2 | 180.0° | 179.9° |
| C4 | C5 | NFE | H5 | 180.0° | 179.9° |
| C4 | C5 | NFE | C2 | 0.1° | 0.0° |
| H4 | C4 | C5 | NFE | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C5 | NFE | C2 | H2 | 179.9° | 180.0° |
| H5 | C5 | NFE | C2 | 179.9° | 180.0° |
