NOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| N | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| C3 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C4 | sing | 1.35Å | 1.37Å | |
| O | C4 | doub | 1.21Å | 1.23Å | |
| CL | C10 | sing | 1.74Å | 1.74Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 105.1° | 109.4° |
| N1 | C1 | N | 112.8° | 108.7° |
| N1 | C1 | H12 | 123.6° | 125.6° |
| N1 | C2 | C3 | 109.6° | 108.1° |
| N1 | C2 | H11 | 125.2° | 125.9° |
| C1 | N | C3 | 105.3° | 107.1° |
| C1 | N | C | 126.5° | 126.4° |
| N | C1 | H12 | 123.6° | 125.7° |
| C2 | C3 | N | 107.1° | 106.7° |
| C2 | C3 | N2 | 127.5° | 126.7° |
| C3 | C2 | H11 | 125.2° | 126.0° |
| C3 | N | C | 128.0° | 126.5° |
| N | C3 | N2 | 125.4° | 126.6° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.5° | 109.5° |
| C3 | N2 | C4 | 123.0° | 120.0° |
| C3 | N2 | H7 | 118.5° | 120.0° |
| N2 | C4 | O | 123.0° | 120.0° |
| N2 | C4 | C5 | 115.0° | 120.0° |
| C4 | N2 | H7 | 118.5° | 120.0° |
| O | C4 | C5 | 122.0° | 120.0° |
| CL | C10 | C11 | 119.0° | 120.0° |
| CL | C10 | C9 | 119.1° | 120.0° |
| C4 | C5 | C6 | 109.7° | 109.5° |
| C4 | C5 | H1 | 109.4° | 109.4° |
| C4 | C5 | H2 | 109.4° | 109.5° |
| C10 | C11 | C6 | 119.6° | 120.0° |
| C11 | C10 | C9 | 121.8° | 120.0° |
| C10 | C11 | H6 | 120.2° | 120.0° |
| C11 | C6 | C5 | 120.4° | 120.0° |
| C11 | C6 | C7 | 118.7° | 120.0° |
| C6 | C11 | H6 | 120.2° | 120.0° |
| C10 | C9 | C8 | 118.6° | 120.0° |
| C10 | C9 | H5 | 120.7° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | H1 | 109.4° | 109.5° |
| C6 | C5 | H2 | 109.4° | 109.5° |
| C6 | C7 | C8 | 120.9° | 120.0° |
| C6 | C7 | H3 | 119.5° | 119.9° |
| C9 | C8 | C7 | 120.3° | 120.0° |
| C9 | C8 | H4 | 119.8° | 120.0° |
| C8 | C9 | H5 | 120.7° | 120.1° |
| C8 | C7 | H3 | 119.5° | 120.0° |
| C7 | C8 | H4 | 119.9° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.4° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.4° |
| H9 | C | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N | H12 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 0.0° | 0.0° |
| N1 | C1 | N | C3 | 1.2° | 0.0° |
| N1 | C1 | N | C | 173.8° | 180.0° |
| C1 | N1 | C2 | H11 | 180.0° | 180.0° |
| C2 | N1 | C1 | N | 0.8° | 0.0° |
| N1 | C2 | C3 | H11 | 180.0° | 180.0° |
| N1 | C2 | C3 | N | 0.7° | 0.0° |
| N1 | C2 | C3 | N2 | 179.7° | 180.0° |
| C2 | N1 | C1 | H12 | 179.3° | 180.0° |
| C1 | N | C3 | C2 | 1.1° | 0.0° |
| C1 | N | C3 | C | 174.9° | 180.0° |
| C1 | N | C3 | N2 | 179.3° | 180.0° |
| C1 | N | C | H8 | 180.0° | 90.1° |
| C1 | N | C | H9 | 60.0° | 30.0° |
| C1 | N | C | H10 | 60.0° | 150.0° |
| C2 | C3 | N | N2 | 179.6° | 180.0° |
| C2 | C3 | N | C | 173.8° | 180.0° |
| C2 | C3 | N2 | C4 | 86.5° | 0.0° |
| C2 | C3 | N2 | H7 | 93.5° | 180.0° |
| N | C3 | N2 | C4 | 93.0° | 180.0° |
| N | C3 | N2 | H7 | 87.0° | 0.0° |
| C3 | N | C | H8 | 6.1° | 90.0° |
| C3 | N | C | H9 | 113.9° | 150.0° |
| C3 | N | C | H10 | 126.1° | 30.0° |
| N | C3 | C2 | H11 | 179.3° | 180.0° |
| C3 | N | C1 | H12 | 178.8° | 180.0° |
| C | N | C3 | N2 | 5.8° | 0.1° |
| N | C | H8 | H9 | 120.0° | 120.1° |
| N | C | H8 | H10 | 120.0° | 120.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| C | N | C1 | H12 | 6.1° | 0.0° |
| C3 | N2 | C4 | H7 | 180.0° | 180.0° |
| C3 | N2 | C4 | O | 5.0° | 0.0° |
| C3 | N2 | C4 | C5 | 176.5° | 180.0° |
| N2 | C3 | C2 | H11 | 0.3° | 0.0° |
| N2 | C4 | O | C5 | 178.4° | 180.0° |
| N2 | C4 | C5 | C6 | 154.1° | 180.0° |
| N2 | C4 | C5 | H1 | 85.8° | 59.9° |
| N2 | C4 | C5 | H2 | 34.1° | 60.0° |
| O | C4 | C5 | C6 | 27.3° | 0.0° |
| O | C4 | C5 | H1 | 92.7° | 120.1° |
| O | C4 | C5 | H2 | 147.3° | 120.0° |
| O | C4 | N2 | H7 | 175.0° | 180.0° |
| CL | C10 | C11 | C9 | 179.2° | 179.8° |
| CL | C10 | C11 | C6 | 179.3° | 179.7° |
| CL | C10 | C9 | C8 | 177.9° | 180.0° |
| CL | C10 | C9 | H5 | 2.1° | 0.2° |
| CL | C10 | C11 | H6 | 0.7° | 0.2° |
| C4 | C5 | C6 | C11 | 78.4° | 90.3° |
| C4 | C5 | C6 | H1 | 120.0° | 120.0° |
| C4 | C5 | C6 | H2 | 120.1° | 120.0° |
| C4 | C5 | C6 | C7 | 96.3° | 90.0° |
| C4 | C5 | H1 | H2 | 119.9° | 119.9° |
| C5 | C4 | N2 | H7 | 3.5° | 0.0° |
| C10 | C11 | C6 | H6 | 180.0° | 179.4° |
| C10 | C11 | C6 | C5 | 173.3° | 179.8° |
| C10 | C11 | C6 | C7 | 1.5° | 0.6° |
| C11 | C10 | C9 | C8 | 1.3° | 0.2° |
| C11 | C10 | C9 | H5 | 178.7° | 180.0° |
| C6 | C11 | C10 | C9 | 0.1° | 0.5° |
| C11 | C6 | C5 | C7 | 174.7° | 179.6° |
| C11 | C6 | C7 | C8 | 1.6° | 0.3° |
| C11 | C6 | C5 | H1 | 161.6° | 149.7° |
| C11 | C6 | C5 | H2 | 41.7° | 29.7° |
| C11 | C6 | C7 | H3 | 178.4° | 179.7° |
| C10 | C9 | C8 | H5 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 1.2° | 0.0° |
| C10 | C9 | C8 | H4 | 178.8° | 180.0° |
| C9 | C10 | C11 | H6 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 173.2° | 180.0° |
| C6 | C5 | H1 | H2 | 119.8° | 120.0° |
| C5 | C6 | C7 | H3 | 6.8° | 0.1° |
| C5 | C6 | C11 | H6 | 6.7° | 0.4° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H1 | 23.7° | 30.0° |
| C7 | C6 | C5 | H2 | 143.6° | 150.0° |
| C6 | C7 | C8 | H4 | 179.8° | 179.9° |
| C7 | C6 | C11 | H6 | 178.5° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 179.8° | 180.0° |
| C7 | C8 | C9 | H5 | 178.8° | 179.7° |
| H3 | C7 | C8 | H4 | 0.2° | 0.0° |
| H4 | C8 | C9 | H5 | 1.2° | 0.2° |
| H8 | C | H9 | H10 | 119.9° | 119.9° |
