CNI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.50Å | 1.49Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C2 | O2 | doub | 1.21Å | 1.25Å | |
| C2 | N2 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.48Å | 1.40Å | |
| C3 | C5 | sing | 1.46Å | 1.40Å | |
| C3 | N1 | doub | 1.32Å | 1.35Å | |
| C4 | C6 | sing | 1.42Å | 1.39Å | |
| C4 | N2 | doub | 1.32Å | 1.35Å | |
| C5 | C7 | doub | 1.35Å | 1.40Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C8 | doub | 1.37Å | 1.39Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.46Å | 1.39Å | |
| C8 | C | sing | 1.43Å | 1.28Å | |
| C7 | N3 | sing | 1.48Å | 1.41Å | |
| N3 | O3 | doub | 1.22Å | 1.22Å | |
| N3 | O5 | sing | 1.22Å | 1.22Å | |
| C | N17 | trip | 1.14Å | 1.18Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 121.2° | 120.3° |
| C2 | C1 | N1 | 118.5° | 119.5° |
| C1 | C2 | O2 | 121.4° | 120.3° |
| C1 | C2 | N2 | 118.5° | 119.6° |
| O1 | C1 | N1 | 120.3° | 120.3° |
| C1 | N1 | C3 | 120.9° | 120.0° |
| O2 | C2 | N2 | 120.1° | 120.2° |
| C2 | N2 | C4 | 120.9° | 119.9° |
| C4 | C3 | C5 | 119.9° | 118.8° |
| C4 | C3 | N1 | 120.5° | 120.6° |
| C3 | C4 | C6 | 120.0° | 119.0° |
| C3 | C4 | N2 | 120.7° | 120.5° |
| C5 | C3 | N1 | 119.6° | 120.5° |
| C3 | C5 | C7 | 120.0° | 119.5° |
| C3 | C5 | H5 | 120.0° | 120.2° |
| C6 | C4 | N2 | 119.3° | 120.5° |
| C4 | C6 | C8 | 119.8° | 120.1° |
| C4 | C6 | H6 | 120.1° | 120.0° |
| C7 | C5 | H5 | 120.0° | 120.2° |
| C5 | C7 | C8 | 119.7° | 121.1° |
| C5 | C7 | N3 | 120.2° | 119.4° |
| C8 | C6 | H6 | 120.1° | 119.9° |
| C6 | C8 | C7 | 120.6° | 121.4° |
| C6 | C8 | C | 119.5° | 119.3° |
| C7 | C8 | C | 119.9° | 119.3° |
| C8 | C7 | N3 | 120.2° | 119.5° |
| C8 | C | N17 | 170.2° | 180.0° |
| C7 | N3 | O3 | 119.9° | 120.0° |
| C7 | N3 | O5 | 120.7° | 119.9° |
| O3 | N3 | O5 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N1 | 179.9° | 179.8° |
| C1 | C2 | O2 | N2 | 179.8° | 180.0° |
| C2 | C1 | N1 | C3 | 0.1° | 0.1° |
| C1 | C2 | N2 | C4 | 0.1° | 0.0° |
| O1 | C1 | C2 | O2 | 0.4° | 0.0° |
| O1 | C1 | C2 | N2 | 179.8° | 180.0° |
| O1 | C1 | N1 | C3 | 179.8° | 179.7° |
| N1 | C1 | C2 | O2 | 179.7° | 179.8° |
| N1 | C1 | C2 | N2 | 0.1° | 0.2° |
| C1 | N1 | C3 | C4 | 0.0° | 0.5° |
| C1 | N1 | C3 | C5 | 179.9° | 179.7° |
| O2 | C2 | N2 | C4 | 179.7° | 180.0° |
| C2 | N2 | C4 | C3 | 0.1° | 0.5° |
| C2 | N2 | C4 | C6 | 179.8° | 179.5° |
| C4 | C3 | C5 | N1 | 180.0° | 179.2° |
| C3 | C4 | C6 | N2 | 179.9° | 180.0° |
| C4 | C3 | C5 | C7 | 0.0° | 0.0° |
| C4 | C3 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C6 | C8 | 0.3° | 0.0° |
| C3 | C4 | C6 | H6 | 179.7° | 180.0° |
| C5 | C3 | C4 | C6 | 0.2° | 0.0° |
| C5 | C3 | C4 | N2 | 179.9° | 180.0° |
| C3 | C5 | C7 | H5 | 180.0° | 180.0° |
| C3 | C5 | C7 | C8 | 0.1° | 0.0° |
| C3 | C5 | C7 | N3 | 179.6° | 180.0° |
| N1 | C3 | C4 | C6 | 179.8° | 179.2° |
| N1 | C3 | C4 | N2 | 0.0° | 0.7° |
| N1 | C3 | C5 | C7 | 180.0° | 179.2° |
| N1 | C3 | C5 | H5 | 0.0° | 0.8° |
| C4 | C6 | C8 | H6 | 180.0° | 179.9° |
| C4 | C6 | C8 | C7 | 0.1° | 0.0° |
| C4 | C6 | C8 | C | 179.9° | 180.0° |
| N2 | C4 | C6 | C8 | 179.9° | 180.0° |
| N2 | C4 | C6 | H6 | 0.1° | 0.1° |
| C5 | C7 | C8 | C6 | 0.1° | 0.0° |
| C5 | C7 | C8 | N3 | 179.5° | 179.9° |
| C5 | C7 | C8 | C | 179.7° | 180.0° |
| C5 | C7 | N3 | O3 | 69.0° | 0.0° |
| C5 | C7 | N3 | O5 | 112.0° | 180.0° |
| H5 | C5 | C7 | C8 | 179.9° | 180.0° |
| H5 | C5 | C7 | N3 | 0.4° | 0.1° |
| C6 | C8 | C7 | C | 179.8° | 180.0° |
| C6 | C8 | C7 | N3 | 179.6° | 179.9° |
| C6 | C8 | C | N17 | 134.4° | 94.4° |
| H6 | C6 | C8 | C7 | 179.9° | 180.0° |
| H6 | C6 | C8 | C | 0.1° | 0.0° |
| C8 | C7 | N3 | O3 | 110.5° | 180.0° |
| C8 | C7 | N3 | O5 | 68.5° | 0.1° |
| C7 | C8 | C | N17 | 45.9° | 85.6° |
| C | C8 | C7 | N3 | 0.2° | 0.1° |
| C7 | N3 | O3 | O5 | 179.1° | 179.9° |
