ENH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C11 | sing | 1.74Å | 1.73Å | |
| CL2 | C12 | sing | 1.74Å | 1.70Å | |
| CL3 | C5 | sing | 1.80Å | 1.79Å | |
| CL | C10 | sing | 1.80Å | 1.80Å | |
| CL8 | C8 | sing | 1.80Å | 1.81Å | |
| CL9 | C8 | sing | 1.80Å | 1.81Å | |
| C11 | C12 | doub | 1.32Å | 1.37Å | |
| C11 | C10 | sing | 1.56Å | 1.54Å | |
| C12 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C | sing | 1.56Å | 1.59Å | |
| C5 | C8 | sing | 1.57Å | 1.58Å | |
| C | C9 | sing | 1.56Å | 1.57Å | |
| C | C7 | sing | 1.51Å | 1.55Å | |
| C | H1 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.56Å | 1.58Å | |
| C9 | C6 | sing | 1.51Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C10 | C8 | sing | 1.60Å | 1.59Å | |
| N | C6 | sing | 1.34Å | 1.41Å | |
| N | C7 | sing | 1.34Å | 1.41Å | |
| N | CN | sing | 1.47Å | 1.46Å | |
| C6 | O | doub | 1.21Å | 1.21Å | |
| C7 | O1 | doub | 1.21Å | 1.24Å | |
| CN | H11 | sing | 1.09Å | 1.11Å | |
| CN | H12 | sing | 1.09Å | 1.11Å | |
| CN | H13 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C11 | C12 | 126.2° | 125.8° |
| CL1 | C11 | C10 | 127.4° | 125.3° |
| CL2 | C12 | C11 | 126.5° | 125.8° |
| CL2 | C12 | C5 | 126.1° | 125.8° |
| CL3 | C5 | C12 | 116.5° | 116.3° |
| CL3 | C5 | C | 114.1° | 116.3° |
| CL3 | C5 | C8 | 114.5° | 116.6° |
| CL | C10 | C11 | 116.7° | 116.3° |
| CL | C10 | C9 | 114.7° | 117.1° |
| CL | C10 | C8 | 113.8° | 118.4° |
| CL8 | C8 | CL9 | 106.8° | 112.1° |
| CL8 | C8 | C5 | 114.5° | 111.7° |
| CL8 | C8 | C10 | 113.7° | 112.5° |
| CL9 | C8 | C5 | 114.7° | 113.3° |
| CL9 | C8 | C10 | 116.0° | 112.5° |
| C12 | C11 | C10 | 106.3° | 108.9° |
| C11 | C12 | C5 | 107.2° | 108.4° |
| C11 | C10 | C9 | 107.0° | 103.7° |
| C11 | C10 | C8 | 100.2° | 98.9° |
| C12 | C5 | C | 107.1° | 104.2° |
| C12 | C5 | C8 | 99.8° | 100.7° |
| C | C5 | C8 | 103.1° | 100.4° |
| C5 | C | C9 | 101.9° | 103.5° |
| C5 | C | C7 | 117.6° | 108.8° |
| C5 | C | H1 | 107.7° | 113.4° |
| C5 | C8 | C10 | 90.9° | 93.5° |
| C9 | C | C7 | 103.9° | 103.3° |
| C9 | C | H1 | 120.6° | 113.5° |
| C | C9 | C10 | 103.1° | 104.3° |
| C | C9 | C6 | 104.2° | 103.3° |
| C | C9 | H91 | 119.6° | 113.5° |
| C7 | C | H1 | 105.9° | 113.4° |
| C | C7 | N | 110.2° | 109.4° |
| C | C7 | O1 | 124.6° | 125.3° |
| C10 | C9 | C6 | 117.1° | 108.3° |
| C10 | C9 | H91 | 107.3° | 113.4° |
| C9 | C10 | C8 | 102.7° | 99.4° |
| C6 | C9 | H91 | 106.3° | 113.2° |
| C9 | C6 | N | 110.9° | 109.5° |
| C9 | C6 | O | 122.9° | 125.3° |
| C6 | N | C7 | 110.9° | 114.5° |
| C6 | N | CN | 124.7° | 122.8° |
| N | C6 | O | 126.2° | 125.2° |
| C7 | N | CN | 124.5° | 122.7° |
| N | C7 | O1 | 125.3° | 125.3° |
| N | CN | H11 | 124.6° | 109.5° |
| N | CN | H12 | 106.8° | 109.4° |
| N | CN | H13 | 106.8° | 109.5° |
| H11 | CN | H12 | 106.9° | 109.4° |
| H11 | CN | H13 | 106.8° | 109.5° |
| H12 | CN | H13 | 102.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C11 | C12 | CL2 | 0.5° | 0.0° |
| CL1 | C11 | C10 | CL | 25.9° | 19.4° |
| CL1 | C11 | C12 | C10 | 175.3° | 179.9° |
| CL1 | C11 | C12 | C5 | 174.9° | 180.0° |
| CL1 | C11 | C10 | C9 | 104.1° | 110.7° |
| CL1 | C11 | C10 | C8 | 149.1° | 147.3° |
| CL2 | C12 | C5 | CL3 | 24.3° | 19.6° |
| CL2 | C12 | C11 | C5 | 175.3° | 180.0° |
| CL2 | C12 | C11 | C10 | 175.8° | 179.9° |
| CL2 | C12 | C5 | C | 104.8° | 109.8° |
| CL2 | C12 | C5 | C8 | 148.1° | 146.5° |
| CL3 | C5 | C8 | CL8 | 62.0° | 60.3° |
| CL3 | C5 | C8 | CL9 | 62.1° | 67.4° |
| CL3 | C5 | C12 | C11 | 160.3° | 160.5° |
| CL3 | C5 | C12 | C | 129.1° | 129.3° |
| CL3 | C5 | C12 | C8 | 123.8° | 126.9° |
| CL3 | C5 | C | C8 | 124.8° | 126.7° |
| CL3 | C5 | C | C9 | 161.8° | 163.1° |
| CL3 | C5 | C | C7 | 85.5° | 87.5° |
| CL3 | C5 | C | H1 | 33.9° | 39.6° |
| CL3 | C5 | C8 | C10 | 178.6° | 176.2° |
| CL | C10 | C8 | CL8 | 61.4° | 59.8° |
| CL | C10 | C8 | CL9 | 63.0° | 68.0° |
| CL | C10 | C11 | C12 | 158.9° | 160.5° |
| CL | C10 | C11 | C9 | 130.0° | 130.1° |
| CL | C10 | C11 | C8 | 123.3° | 127.9° |
| CL | C10 | C8 | C5 | 178.7° | 175.0° |
| CL | C10 | C9 | C | 160.9° | 165.1° |
| CL | C10 | C9 | C8 | 123.9° | 128.7° |
| CL | C10 | C9 | C6 | 85.5° | 85.4° |
| CL | C10 | C9 | H91 | 33.8° | 41.1° |
| CL8 | C8 | CL9 | C5 | 128.0° | 127.5° |
| CL8 | C8 | CL9 | C10 | 127.9° | 128.0° |
| CL8 | C8 | C10 | C11 | 63.9° | 66.7° |
| CL8 | C8 | C5 | C12 | 63.2° | 66.4° |
| CL8 | C8 | C5 | C | 173.5° | 173.1° |
| CL8 | C8 | C5 | C10 | 116.6° | 115.9° |
| CL8 | C8 | C10 | C9 | 174.1° | 172.3° |
| CL9 | C8 | C10 | C11 | 171.7° | 165.5° |
| CL9 | C8 | C5 | C12 | 172.7° | 165.8° |
| CL9 | C8 | C5 | C | 62.5° | 59.1° |
| CL9 | C8 | C5 | C10 | 119.3° | 116.4° |
| CL9 | C8 | C10 | C9 | 61.5° | 59.9° |
| C11 | C12 | C5 | C | 70.5° | 70.2° |
| C11 | C12 | C5 | C8 | 36.5° | 33.6° |
| C12 | C11 | C10 | C9 | 71.2° | 69.4° |
| C12 | C11 | C10 | C8 | 35.6° | 32.6° |
| C10 | C11 | C12 | C5 | 0.5° | 0.1° |
| C11 | C10 | C8 | C5 | 53.5° | 48.5° |
| C11 | C10 | C9 | C | 68.0° | 65.2° |
| C11 | C10 | C9 | C8 | 105.0° | 101.6° |
| C11 | C10 | C9 | C6 | 45.6° | 44.3° |
| C11 | C10 | C9 | H91 | 164.9° | 170.8° |
| C12 | C5 | C | C8 | 104.7° | 103.9° |
| C12 | C5 | C | C9 | 67.8° | 67.5° |
| C12 | C5 | C | C7 | 45.0° | 41.8° |
| C12 | C5 | C | H1 | 164.4° | 169.0° |
| C12 | C5 | C8 | C10 | 53.4° | 49.5° |
| C5 | C | C9 | C7 | 122.7° | 113.4° |
| C5 | C | C9 | H1 | 119.0° | 123.4° |
| C5 | C | C7 | H1 | 120.3° | 127.1° |
| C5 | C | C9 | C10 | 0.1° | 0.5° |
| C5 | C | C9 | C6 | 122.9° | 113.6° |
| C5 | C | C9 | H91 | 118.7° | 123.4° |
| C | C5 | C8 | C10 | 56.8° | 57.3° |
| C5 | C | C7 | N | 111.2° | 109.9° |
| C5 | C | C7 | O1 | 67.3° | 70.5° |
| C8 | C5 | C | C9 | 36.9° | 36.4° |
| C8 | C5 | C | C7 | 149.7° | 145.8° |
| C8 | C5 | C | H1 | 90.9° | 87.1° |
| C5 | C8 | C10 | C9 | 56.7° | 57.1° |
| C9 | C | C7 | H1 | 128.0° | 123.3° |
| C | C9 | C10 | C6 | 113.7° | 109.5° |
| C | C9 | C10 | H91 | 127.1° | 124.0° |
| C | C9 | C6 | H91 | 127.1° | 123.2° |
| C | C9 | C10 | C8 | 36.9° | 36.4° |
| C | C9 | C6 | N | 0.8° | 0.0° |
| C9 | C | C7 | N | 0.5° | 0.4° |
| C | C9 | C6 | O | 179.0° | 179.9° |
| C9 | C | C7 | O1 | 179.0° | 180.0° |
| C7 | C | C9 | C10 | 122.6° | 112.9° |
| C7 | C | C9 | C6 | 0.2° | 0.2° |
| C7 | C | C9 | H91 | 118.6° | 123.2° |
| C | C7 | N | C6 | 1.0° | 0.4° |
| C | C7 | N | O1 | 178.5° | 179.6° |
| C | C7 | N | CN | 179.9° | 179.8° |
| H1 | C | C9 | C10 | 119.2° | 123.9° |
| H1 | C | C9 | C6 | 118.1° | 123.0° |
| H1 | C | C9 | H91 | 0.3° | 0.1° |
| H1 | C | C7 | N | 128.5° | 123.0° |
| H1 | C | C7 | O1 | 53.0° | 56.7° |
| C10 | C9 | C6 | H91 | 119.8° | 126.6° |
| C10 | C9 | C6 | N | 112.3° | 110.2° |
| C10 | C9 | C6 | O | 65.9° | 69.7° |
| C6 | C9 | C10 | C8 | 150.6° | 145.9° |
| C9 | C6 | N | O | 178.1° | 180.0° |
| C9 | C6 | N | C7 | 1.1° | 0.3° |
| C9 | C6 | N | CN | 179.9° | 180.0° |
| H91 | C9 | C10 | C8 | 90.1° | 87.6° |
| H91 | C9 | C6 | N | 127.9° | 123.1° |
| H91 | C9 | C6 | O | 53.9° | 56.9° |
| C6 | N | C7 | CN | 178.9° | 179.7° |
| C6 | N | C7 | O1 | 179.5° | 180.0° |
| C6 | N | CN | H11 | 180.0° | 180.0° |
| C6 | N | CN | H12 | 54.7° | 60.0° |
| C6 | N | CN | H13 | 54.8° | 60.0° |
| C7 | N | C6 | O | 179.2° | 179.7° |
| C7 | N | CN | H11 | 1.2° | 0.3° |
| C7 | N | CN | H12 | 126.5° | 119.7° |
| C7 | N | CN | H13 | 124.0° | 120.3° |
| CN | N | C6 | O | 1.8° | 0.1° |
| CN | N | C7 | O1 | 1.6° | 0.2° |
| N | CN | H11 | H12 | 125.3° | 119.9° |
| N | CN | H11 | H13 | 125.2° | 120.0° |
| N | CN | H12 | H13 | 112.3° | 120.0° |
| H11 | CN | H12 | H13 | 112.3° | 120.0° |
