9NI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.50Å | 1.49Å | |
| C4 | C3 | doub | 1.30Å | 1.32Å | |
| C5 | C6 | sing | 1.50Å | 1.49Å | |
| C1 | C3 | sing | 1.51Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C3 | C8 | sing | 1.50Å | 1.48Å | |
| C6 | C9 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | doub | 1.30Å | 1.31Å | |
| C8 | C7 | sing | 1.50Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 116.9° | 109.5° |
| C2 | C1 | C | 107.0° | 109.5° |
| C2 | C1 | H2 | 106.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C5 | C4 | C3 | 122.2° | 122.8° |
| C4 | C5 | C6 | 112.5° | 111.2° |
| C5 | C4 | H1 | 118.9° | 118.6° |
| C4 | C5 | H6 | 108.7° | 109.2° |
| C4 | C5 | H7 | 108.7° | 109.1° |
| C4 | C3 | C1 | 122.2° | 118.6° |
| C4 | C3 | C8 | 122.1° | 122.8° |
| C3 | C4 | H1 | 118.9° | 118.6° |
| C5 | C6 | C9 | 116.1° | 118.6° |
| C5 | C6 | C7 | 121.2° | 122.8° |
| C6 | C5 | H6 | 108.7° | 109.1° |
| C6 | C5 | H7 | 108.7° | 109.1° |
| C3 | C1 | C | 113.0° | 109.4° |
| C1 | C3 | C8 | 115.4° | 118.6° |
| C3 | C1 | H2 | 106.5° | 109.4° |
| C | C1 | H2 | 106.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C | H16 | 109.5° | 109.5° |
| C3 | C8 | C7 | 113.4° | 111.2° |
| C3 | C8 | H8 | 108.4° | 109.1° |
| C3 | C8 | H9 | 108.5° | 109.2° |
| C9 | C6 | C7 | 122.6° | 118.6° |
| C6 | C9 | H11 | 109.5° | 109.5° |
| C6 | C9 | H12 | 109.5° | 109.5° |
| C6 | C9 | H13 | 109.4° | 109.4° |
| C6 | C7 | C8 | 123.6° | 122.8° |
| C6 | C7 | H10 | 118.2° | 118.6° |
| C7 | C8 | H8 | 108.5° | 109.1° |
| C7 | C8 | H9 | 108.5° | 109.1° |
| C8 | C7 | H10 | 118.2° | 118.6° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H3 | C2 | H5 | 109.4° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.1° |
| H8 | C8 | H9 | 109.5° | 109.1° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H11 | C9 | H13 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.4° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 44.8° | 120.0° |
| C2 | C1 | C3 | C | 124.8° | 120.0° |
| C2 | C1 | C3 | H2 | 118.7° | 120.0° |
| C2 | C1 | C | H2 | 113.5° | 120.0° |
| C2 | C1 | C3 | C8 | 141.4° | 60.0° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | C | H14 | 180.0° | 180.0° |
| C2 | C1 | C | H15 | 60.0° | 60.0° |
| C2 | C1 | C | H16 | 60.0° | 60.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 120.4° | 120.5° |
| C4 | C5 | C6 | H7 | 120.4° | 120.4° |
| C5 | C4 | C3 | C1 | 164.8° | 179.9° |
| C5 | C4 | C3 | C8 | 8.6° | 0.0° |
| C4 | C5 | C6 | C9 | 161.6° | 160.5° |
| C4 | C5 | C6 | C7 | 22.3° | 19.6° |
| C4 | C5 | H6 | H7 | 118.6° | 119.1° |
| C3 | C4 | C5 | C6 | 23.8° | 19.6° |
| C4 | C3 | C1 | C8 | 173.8° | 179.9° |
| C4 | C3 | C1 | C | 80.0° | 120.0° |
| C4 | C3 | C8 | C7 | 8.8° | 19.6° |
| C4 | C3 | C1 | H2 | 163.5° | 0.0° |
| C3 | C4 | C5 | H6 | 96.7° | 100.9° |
| C3 | C4 | C5 | H7 | 144.2° | 140.0° |
| C4 | C3 | C8 | H8 | 129.4° | 140.0° |
| C4 | C3 | C8 | H9 | 111.7° | 100.9° |
| C5 | C6 | C9 | C7 | 176.0° | 180.0° |
| C5 | C6 | C7 | C8 | 6.1° | 0.0° |
| C6 | C5 | C4 | H1 | 156.3° | 160.8° |
| C6 | C5 | H6 | H7 | 118.6° | 119.2° |
| C5 | C6 | C7 | H10 | 173.9° | 179.9° |
| C5 | C6 | C9 | H11 | 180.0° | 180.0° |
| C5 | C6 | C9 | H12 | 60.0° | 60.0° |
| C5 | C6 | C9 | H13 | 60.0° | 60.0° |
| C3 | C1 | C | H2 | 116.5° | 120.0° |
| C1 | C3 | C8 | C7 | 177.3° | 160.5° |
| C1 | C3 | C4 | H1 | 15.1° | 0.3° |
| C3 | C1 | C2 | H3 | 180.0° | 180.0° |
| C3 | C1 | C2 | H4 | 60.0° | 60.0° |
| C3 | C1 | C2 | H5 | 60.0° | 60.0° |
| C1 | C3 | C8 | H8 | 56.7° | 40.1° |
| C1 | C3 | C8 | H9 | 62.1° | 79.0° |
| C3 | C1 | C | H14 | 50.0° | 60.0° |
| C3 | C1 | C | H15 | 170.0° | 180.0° |
| C3 | C1 | C | H16 | 70.0° | 60.0° |
| C | C1 | C3 | C8 | 93.8° | 60.0° |
| C | C1 | C2 | H3 | 52.3° | 60.0° |
| C | C1 | C2 | H4 | 172.2° | 179.9° |
| C | C1 | C2 | H5 | 67.7° | 60.0° |
| C1 | C | H14 | H15 | 120.0° | 119.9° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C3 | C8 | C7 | C6 | 10.2° | 19.6° |
| C3 | C8 | C7 | H8 | 120.6° | 120.4° |
| C3 | C8 | C7 | H9 | 120.6° | 120.5° |
| C8 | C3 | C4 | H1 | 171.4° | 179.7° |
| C8 | C3 | C1 | H2 | 22.7° | 179.9° |
| C3 | C8 | H8 | H9 | 118.2° | 119.2° |
| C3 | C8 | C7 | H10 | 169.8° | 160.5° |
| C9 | C6 | C7 | C8 | 178.1° | 180.0° |
| C9 | C6 | C5 | H6 | 77.9° | 79.1° |
| C9 | C6 | C5 | H7 | 41.2° | 40.1° |
| C9 | C6 | C7 | H10 | 1.9° | 0.1° |
| C6 | C9 | H11 | H12 | 120.0° | 120.0° |
| C6 | C9 | H11 | H13 | 120.0° | 119.9° |
| C6 | C9 | H12 | H13 | 120.0° | 120.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C7 | C6 | C5 | H6 | 98.1° | 100.9° |
| C7 | C6 | C5 | H7 | 142.7° | 140.0° |
| C6 | C7 | C8 | H8 | 130.8° | 140.0° |
| C6 | C7 | C8 | H9 | 110.4° | 100.9° |
| C7 | C6 | C9 | H11 | 3.9° | 0.0° |
| C7 | C6 | C9 | H12 | 116.0° | 120.0° |
| C7 | C6 | C9 | H13 | 124.0° | 120.0° |
| C7 | C8 | H8 | H9 | 118.2° | 119.2° |
| H1 | C4 | C5 | H6 | 83.3° | 78.8° |
| H1 | C4 | C5 | H7 | 35.8° | 40.3° |
| H2 | C1 | C2 | H3 | 61.3° | 60.0° |
| H2 | C1 | C2 | H4 | 58.7° | 60.0° |
| H2 | C1 | C2 | H5 | 178.8° | 180.0° |
| H2 | C1 | C | H14 | 66.6° | 59.9° |
| H2 | C1 | C | H15 | 53.5° | 60.0° |
| H2 | C1 | C | H16 | 173.4° | 180.0° |
| H3 | C2 | H4 | H5 | 120.0° | 120.0° |
| H8 | C8 | C7 | H10 | 49.2° | 40.1° |
| H9 | C8 | C7 | H10 | 69.6° | 79.0° |
| H11 | C9 | H12 | H13 | 120.0° | 120.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
