NYN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C2 | sing | 1.49Å | 1.49Å | |
| N2 | RU | sing | 1.92Å | 2.04Å | |
| S1 | C8 | sing | 1.80Å | 1.68Å | |
| S1 | C3 | sing | 1.80Å | 1.66Å | |
| S1 | RU | sing | 2.23Å | 2.19Å | |
| C8 | C7 | sing | 1.50Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.52Å | 1.55Å | |
| RU | S3 | sing | 2.23Å | 2.24Å | |
| RU | N1 | sing | 1.93Å | 2.04Å | |
| RU | S2 | sing | 2.23Å | 2.22Å | |
| C7 | S3 | sing | 1.80Å | 1.67Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | S2 | sing | 1.81Å | 1.66Å | |
| S3 | C6 | sing | 1.80Å | 1.67Å | |
| S2 | C5 | sing | 1.81Å | 1.68Å | |
| C6 | C5 | sing | 1.48Å | 1.52Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.11Å | 1.10Å | |
| C5 | H5 | sing | 1.11Å | 1.10Å | |
| C6 | H6 | sing | 1.11Å | 1.10Å | |
| C6 | H7 | sing | 1.11Å | 1.10Å | |
| C7 | H8 | sing | 1.10Å | 1.10Å | |
| C7 | H9 | sing | 1.10Å | 1.10Å | |
| C8 | H10 | sing | 1.10Å | 1.10Å | |
| C8 | H11 | sing | 1.10Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N2 | RU | 108.5° | 103.0° |
| N2 | C2 | C1 | 111.4° | 105.0° |
| N2 | C2 | H14 | 109.0° | 110.1° |
| N2 | C2 | H15 | 109.0° | 109.9° |
| N2 | RU | S1 | 96.6° | 92.8° |
| N2 | RU | S3 | 103.4° | 128.1° |
| N2 | RU | N1 | 85.7° | 84.0° |
| N2 | RU | S2 | 171.4° | 128.6° |
| C8 | S1 | C3 | 112.7° | 165.3° |
| C8 | S1 | RU | 100.1° | 89.6° |
| S1 | C8 | C7 | 111.5° | 114.9° |
| S1 | C8 | H10 | 108.9° | 108.7° |
| S1 | C8 | H11 | 108.9° | 108.7° |
| C3 | S1 | RU | 106.1° | 96.6° |
| S1 | C3 | C4 | 116.5° | 109.9° |
| S1 | C3 | H16 | 107.7° | 109.5° |
| S1 | C3 | H17 | 107.7° | 109.5° |
| S1 | RU | S3 | 88.3° | 85.4° |
| S1 | RU | N1 | 175.5° | 173.1° |
| S1 | RU | S2 | 89.2° | 95.2° |
| C8 | C7 | S3 | 111.3° | 115.1° |
| C8 | C7 | H8 | 109.0° | 108.3° |
| C8 | C7 | H9 | 109.0° | 108.3° |
| C7 | C8 | H10 | 109.0° | 108.4° |
| C7 | C8 | H11 | 108.9° | 108.4° |
| C2 | C1 | N1 | 110.2° | 111.3° |
| C2 | C1 | H12 | 109.3° | 109.1° |
| C2 | C1 | H13 | 109.3° | 109.2° |
| C1 | C2 | H14 | 109.0° | 110.2° |
| C1 | C2 | H15 | 109.0° | 110.1° |
| C3 | C4 | S2 | 114.3° | 107.5° |
| C3 | C4 | H2 | 108.3° | 109.8° |
| C3 | C4 | H3 | 108.2° | 109.9° |
| C4 | C3 | H16 | 107.7° | 109.6° |
| C4 | C3 | H17 | 107.7° | 109.5° |
| S3 | RU | N1 | 94.8° | 91.7° |
| S3 | RU | S2 | 83.1° | 103.2° |
| RU | S3 | C7 | 104.9° | 90.7° |
| RU | S3 | C6 | 107.9° | 86.4° |
| N1 | RU | S2 | 88.1° | 91.6° |
| RU | N1 | C1 | 109.1° | 109.0° |
| RU | S2 | C4 | 103.6° | 88.8° |
| RU | S2 | C5 | 111.4° | 80.1° |
| C7 | S3 | C6 | 111.2° | 176.9° |
| S3 | C7 | H8 | 109.0° | 108.9° |
| S3 | C7 | H9 | 109.0° | 108.9° |
| N1 | C1 | H12 | 109.3° | 109.1° |
| N1 | C1 | H13 | 109.3° | 109.1° |
| C4 | S2 | C5 | 110.0° | 162.3° |
| S2 | C4 | H2 | 108.2° | 110.0° |
| S2 | C4 | H3 | 108.2° | 110.0° |
| S3 | C6 | C5 | 113.1° | 121.5° |
| S3 | C6 | H6 | 108.6° | 107.7° |
| S3 | C6 | H7 | 108.6° | 107.8° |
| S2 | C5 | C6 | 112.9° | 120.1° |
| S2 | C5 | H4 | 108.6° | 108.1° |
| S2 | C5 | H5 | 108.6° | 108.0° |
| C6 | C5 | H4 | 108.6° | 107.4° |
| C6 | C5 | H5 | 108.6° | 107.3° |
| C5 | C6 | H6 | 108.6° | 107.0° |
| C5 | C6 | H7 | 108.6° | 107.1° |
| H2 | C4 | H3 | 109.5° | 109.6° |
| H4 | C5 | H5 | 109.5° | 105.0° |
| H6 | C6 | H7 | 109.5° | 104.5° |
| H8 | C7 | H9 | 109.4° | 107.1° |
| H10 | C8 | H11 | 109.5° | 107.4° |
| H12 | C1 | H13 | 109.5° | 109.0° |
| H14 | C2 | H15 | 109.5° | 111.4° |
| H16 | C3 | H17 | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N2 | RU | S1 | 169.0° | 128.0° |
| N2 | C2 | C1 | H14 | 120.3° | 118.5° |
| N2 | C2 | C1 | H15 | 120.3° | 118.3° |
| C2 | N2 | RU | S3 | 101.1° | 41.6° |
| C2 | N2 | RU | N1 | 7.2° | 45.8° |
| C2 | N2 | RU | S2 | 36.9° | 133.2° |
| N2 | C2 | C1 | N1 | 43.5° | 32.9° |
| N2 | C2 | C1 | H12 | 76.6° | 87.6° |
| N2 | C2 | C1 | H13 | 163.7° | 153.4° |
| N2 | C2 | H14 | H15 | 119.1° | 122.2° |
| N2 | RU | S1 | C8 | 75.0° | 72.8° |
| N2 | RU | S1 | C3 | 167.6° | 120.6° |
| N2 | RU | S1 | S3 | 103.3° | 128.0° |
| N2 | RU | S1 | N1 | 121.3° | 62.7° |
| N2 | RU | S1 | S2 | 173.6° | 129.1° |
| RU | N2 | C2 | C1 | 28.6° | 52.8° |
| N2 | RU | S3 | N1 | 86.7° | 83.8° |
| N2 | RU | S3 | S2 | 174.2° | 175.8° |
| N2 | RU | N1 | S2 | 174.0° | 128.6° |
| N2 | RU | S3 | C7 | 91.4° | 35.9° |
| N2 | RU | N1 | C1 | 16.3° | 27.6° |
| N2 | RU | S2 | C4 | 111.4° | 61.9° |
| N2 | RU | S3 | C6 | 150.0° | 145.2° |
| N2 | RU | S2 | C5 | 130.5° | 131.9° |
| RU | N2 | C2 | H14 | 148.9° | 171.4° |
| RU | N2 | C2 | H15 | 91.7° | 65.6° |
| C8 | S1 | C3 | RU | 108.6° | 114.3° |
| S1 | C8 | C7 | H10 | 120.3° | 121.8° |
| S1 | C8 | C7 | H11 | 120.3° | 121.9° |
| C8 | S1 | C3 | C4 | 121.4° | 143.9° |
| C8 | S1 | RU | S3 | 28.3° | 55.3° |
| C8 | S1 | RU | N1 | 163.7° | 10.1° |
| C8 | S1 | RU | S2 | 111.4° | 158.1° |
| S1 | C8 | C7 | S3 | 51.3° | 3.7° |
| S1 | C8 | C7 | H8 | 69.0° | 118.4° |
| S1 | C8 | C7 | H9 | 171.6° | 125.8° |
| S1 | C8 | H10 | H11 | 119.1° | 117.5° |
| C8 | S1 | C3 | H16 | 117.6° | 23.5° |
| C8 | S1 | C3 | H17 | 0.4° | 95.9° |
| C3 | S1 | C8 | C7 | 61.6° | 71.1° |
| S1 | C3 | C4 | H16 | 121.0° | 120.3° |
| S1 | C3 | C4 | H17 | 121.0° | 120.3° |
| C3 | S1 | RU | S3 | 89.1° | 111.4° |
| C3 | S1 | RU | N1 | 46.3° | 176.7° |
| C3 | S1 | RU | S2 | 6.0° | 8.5° |
| S1 | C3 | C4 | S2 | 32.9° | 68.2° |
| S1 | C3 | C4 | H2 | 87.8° | 51.4° |
| S1 | C3 | C4 | H3 | 153.6° | 172.0° |
| C3 | S1 | C8 | H10 | 58.7° | 167.2° |
| C3 | S1 | C8 | H11 | 178.1° | 50.6° |
| S1 | C3 | H16 | H17 | 116.8° | 119.6° |
| RU | S1 | C8 | C7 | 50.7° | 44.1° |
| RU | S1 | C3 | C4 | 12.8° | 29.5° |
| S1 | RU | S3 | N1 | 176.9° | 173.7° |
| S1 | RU | S3 | S2 | 89.4° | 94.3° |
| S1 | RU | N1 | S2 | 52.4° | 168.2° |
| S1 | RU | S3 | C7 | 5.1° | 54.0° |
| S1 | RU | N1 | C1 | 137.9° | 35.6° |
| S1 | RU | S2 | C4 | 21.1° | 35.9° |
| S1 | RU | S3 | C6 | 113.6° | 124.9° |
| S1 | RU | S2 | C5 | 97.1° | 130.4° |
| RU | S1 | C8 | H10 | 171.0° | 77.6° |
| RU | S1 | C8 | H11 | 69.5° | 165.7° |
| RU | S1 | C3 | H16 | 133.8° | 90.9° |
| RU | S1 | C3 | H17 | 108.2° | 149.8° |
| C8 | C7 | S3 | RU | 23.1° | 38.8° |
| C8 | C7 | S3 | H8 | 120.3° | 121.8° |
| C8 | C7 | S3 | H9 | 120.3° | 121.7° |
| C8 | C7 | S3 | C6 | 139.5° | 17.3° |
| C8 | C7 | H8 | H9 | 119.2° | 116.6° |
| C7 | C8 | H10 | H11 | 119.1° | 116.9° |
| C2 | C1 | N1 | RU | 35.9° | 2.7° |
| C2 | C1 | N1 | H12 | 120.1° | 120.5° |
| C2 | C1 | N1 | H13 | 120.1° | 120.6° |
| C2 | C1 | H12 | H13 | 119.7° | 119.1° |
| C1 | C2 | H14 | H15 | 119.1° | 122.5° |
| C3 | C4 | S2 | RU | 34.0° | 63.8° |
| C3 | C4 | S2 | H2 | 120.7° | 119.5° |
| C3 | C4 | S2 | H3 | 120.7° | 119.7° |
| C3 | C4 | S2 | C5 | 85.1° | 13.3° |
| C3 | C4 | H2 | H3 | 117.8° | 120.8° |
| C4 | C3 | H16 | H17 | 116.8° | 119.7° |
| S3 | RU | N1 | S2 | 82.9° | 103.2° |
| RU | S3 | C7 | C6 | 116.4° | 21.4° |
| S3 | RU | N1 | C1 | 86.8° | 100.5° |
| S3 | RU | S2 | C4 | 109.5° | 122.3° |
| S3 | RU | S2 | C5 | 8.6° | 43.9° |
| RU | S3 | C6 | C5 | 38.0° | 1.8° |
| RU | S3 | C6 | H6 | 158.5° | 121.9° |
| RU | S3 | C6 | H7 | 82.6° | 125.8° |
| RU | S3 | C7 | H8 | 97.2° | 160.6° |
| RU | S3 | C7 | H9 | 143.4° | 82.9° |
| N1 | RU | S3 | C7 | 178.1° | 119.7° |
| N1 | RU | S2 | C4 | 155.3° | 145.5° |
| N1 | RU | S3 | C6 | 63.3° | 61.5° |
| N1 | RU | S2 | C5 | 86.5° | 48.2° |
| RU | N1 | C1 | H12 | 84.2° | 123.1° |
| RU | N1 | C1 | H13 | 156.0° | 117.9° |
| S2 | RU | S3 | C7 | 94.4° | 148.3° |
| S2 | RU | N1 | C1 | 169.7° | 156.2° |
| RU | S2 | C4 | C5 | 119.1° | 50.5° |
| S2 | RU | S3 | C6 | 24.2° | 30.6° |
| RU | S2 | C5 | C6 | 10.6° | 52.4° |
| RU | S2 | C4 | H2 | 86.7° | 55.7° |
| RU | S2 | C4 | H3 | 154.7° | 176.5° |
| RU | S2 | C5 | H4 | 131.1° | 175.9° |
| RU | S2 | C5 | H5 | 109.9° | 70.9° |
| C7 | S3 | C6 | C5 | 76.6° | 19.7° |
| C7 | S3 | C6 | H6 | 43.9° | 143.4° |
| C7 | S3 | C6 | H7 | 162.9° | 104.4° |
| S3 | C7 | H8 | H9 | 119.2° | 117.6° |
| S3 | C7 | C8 | H10 | 171.6° | 118.1° |
| S3 | C7 | C8 | H11 | 69.0° | 125.6° |
| N1 | C1 | H12 | H13 | 119.7° | 119.1° |
| N1 | C1 | C2 | H14 | 163.8° | 151.3° |
| N1 | C1 | C2 | H15 | 76.8° | 85.4° |
| C4 | S2 | C5 | C6 | 124.9° | 0.8° |
| S2 | C4 | H2 | H3 | 117.8° | 121.1° |
| C4 | S2 | C5 | H4 | 114.5° | 124.3° |
| C4 | S2 | C5 | H5 | 4.4° | 122.5° |
| S2 | C4 | C3 | H16 | 153.9° | 52.1° |
| S2 | C4 | C3 | H17 | 88.1° | 171.5° |
| S3 | C6 | C5 | S2 | 31.9° | 41.0° |
| S3 | C6 | C5 | H6 | 120.5° | 124.1° |
| S3 | C6 | C5 | H7 | 120.5° | 124.4° |
| S3 | C6 | C5 | H4 | 152.4° | 164.8° |
| S3 | C6 | C5 | H5 | 88.6° | 82.7° |
| S3 | C6 | H6 | H7 | 118.4° | 114.5° |
| C6 | S3 | C7 | H8 | 19.2° | 139.1° |
| C6 | S3 | C7 | H9 | 100.3° | 104.4° |
| S2 | C5 | C6 | H4 | 120.5° | 123.8° |
| S2 | C5 | C6 | H5 | 120.5° | 123.7° |
| C5 | S2 | C4 | H2 | 154.2° | 106.2° |
| C5 | S2 | C4 | H3 | 35.6° | 132.9° |
| S2 | C5 | H4 | H5 | 118.4° | 115.1° |
| S2 | C5 | C6 | H6 | 152.5° | 165.0° |
| S2 | C5 | C6 | H7 | 88.6° | 83.4° |
| C6 | C5 | H4 | H5 | 118.5° | 114.0° |
| C5 | C6 | H6 | H7 | 118.4° | 113.4° |
| H2 | C4 | C3 | H16 | 33.2° | 171.7° |
| H2 | C4 | C3 | H17 | 151.2° | 68.9° |
| H3 | C4 | C3 | H16 | 85.4° | 67.6° |
| H3 | C4 | C3 | H17 | 32.6° | 51.8° |
| H4 | C5 | C6 | H6 | 87.0° | 71.1° |
| H4 | C5 | C6 | H7 | 31.9° | 40.4° |
| H5 | C5 | C6 | H6 | 32.0° | 41.3° |
| H5 | C5 | C6 | H7 | 150.9° | 152.9° |
| H8 | C7 | C8 | H10 | 51.3° | 119.8° |
| H8 | C7 | C8 | H11 | 170.7° | 3.5° |
| H9 | C7 | C8 | H10 | 68.1° | 4.0° |
| H9 | C7 | C8 | H11 | 51.3° | 112.3° |
| H12 | C1 | C2 | H14 | 43.8° | 30.9° |
| H12 | C1 | C2 | H15 | 163.2° | 154.1° |
| H13 | C1 | C2 | H14 | 76.0° | 88.1° |
| H13 | C1 | C2 | H15 | 43.4° | 35.1° |
