V36
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | CL4 | sing | 1.74Å | 1.79Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | N | sing | 1.46Å | 1.44Å | |
| C8 | B | sing | 1.60Å | 1.66Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C9 | C | sing | 1.51Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| O1B | B | sing | 1.37Å | 1.36Å | |
| O1B | HOB1 | sing | 0.97Å | 0.95Å | |
| O2B | B | sing | 1.37Å | 1.43Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| O3B | B | sing | 1.37Å | 1.45Å | |
| O3B | HOB3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.9° | 120.0° |
| C2 | C1 | C7 | 121.6° | 120.0° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C1 | C2 | H2 | 119.3° | 120.0° |
| C6 | C1 | C7 | 120.2° | 120.0° |
| C1 | C6 | C5 | 121.3° | 120.0° |
| C1 | C6 | H6 | 119.5° | 120.0° |
| C1 | C7 | C8 | 116.7° | 109.5° |
| C1 | C7 | H71 | 109.6° | 109.5° |
| C1 | C7 | H72 | 109.6° | 109.5° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.7° | 120.0° |
| C4 | C3 | H3 | 119.5° | 120.0° |
| C3 | C4 | C5 | 119.9° | 119.9° |
| C3 | C4 | CL4 | 125.1° | 120.0° |
| C5 | C4 | CL4 | 114.9° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| C8 | C7 | H71 | 109.6° | 109.4° |
| C8 | C7 | H72 | 109.6° | 109.5° |
| C7 | C8 | N | 107.6° | 109.5° |
| C7 | C8 | B | 111.8° | 109.5° |
| C7 | C8 | H8 | 110.5° | 109.5° |
| H71 | C7 | H72 | 100.6° | 109.4° |
| N | C8 | B | 113.0° | 109.5° |
| N | C8 | H8 | 109.3° | 109.5° |
| C8 | N | C | 124.4° | 120.0° |
| C8 | N | HN | 122.3° | 120.0° |
| B | C8 | H8 | 104.7° | 109.4° |
| C8 | B | O1B | 99.2° | 109.5° |
| C8 | B | O2B | 100.7° | 109.5° |
| C8 | B | O3B | 98.7° | 109.5° |
| C | C9 | H91 | 119.1° | 109.5° |
| C | C9 | H92 | 108.7° | 109.5° |
| C | C9 | H93 | 108.7° | 109.5° |
| C9 | C | N | 119.1° | 120.0° |
| C9 | C | O | 119.4° | 120.0° |
| H91 | C9 | H92 | 108.8° | 109.4° |
| H91 | C9 | H93 | 108.8° | 109.4° |
| H92 | C9 | H93 | 101.3° | 109.4° |
| N | C | O | 121.2° | 120.0° |
| C | N | HN | 113.2° | 120.0° |
| B | O1B | HOB1 | 99.2° | 106.8° |
| O1B | B | O2B | 120.6° | 109.5° |
| O1B | B | O3B | 119.9° | 109.5° |
| B | O2B | HOB2 | 100.7° | 106.8° |
| O2B | B | O3B | 111.3° | 109.5° |
| B | O3B | HOB3 | 98.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 172.8° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 1.5° | 0.5° |
| C2 | C1 | C6 | H6 | 178.5° | 180.0° |
| C2 | C1 | C7 | C8 | 34.9° | 90.0° |
| C2 | C1 | C7 | H71 | 90.4° | 30.0° |
| C2 | C1 | C7 | H72 | 160.1° | 150.0° |
| C6 | C1 | C2 | C3 | 1.3° | 0.3° |
| C6 | C1 | C2 | H2 | 178.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.6° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 179.4° | 179.8° |
| C6 | C1 | C7 | C8 | 152.6° | 90.3° |
| C6 | C1 | C7 | H71 | 82.2° | 149.7° |
| C6 | C1 | C7 | H72 | 27.3° | 29.8° |
| C7 | C1 | C2 | C3 | 171.5° | 180.0° |
| C7 | C1 | C2 | H2 | 8.5° | 0.0° |
| C7 | C1 | C6 | C5 | 171.3° | 179.7° |
| C7 | C1 | C6 | H6 | 8.7° | 0.3° |
| C1 | C7 | C8 | H71 | 125.3° | 120.0° |
| C1 | C7 | C8 | H72 | 125.3° | 120.0° |
| C1 | C7 | H71 | H72 | 115.4° | 120.0° |
| C1 | C7 | C8 | N | 53.0° | 180.0° |
| C1 | C7 | C8 | B | 177.7° | 60.0° |
| C1 | C7 | C8 | H8 | 66.1° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | CL4 | 176.5° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | CL4 | 177.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.2° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| H3 | C3 | C4 | C5 | 179.0° | 180.0° |
| H3 | C3 | C4 | CL4 | 3.4° | 0.1° |
| C4 | C5 | C6 | H5 | 179.9° | 179.7° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| CL4 | C4 | C5 | C6 | 177.1° | 179.7° |
| CL4 | C4 | C5 | H5 | 2.9° | 0.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.3° |
| C8 | C7 | H71 | H72 | 115.3° | 120.0° |
| C7 | C8 | N | B | 123.9° | 120.0° |
| C7 | C8 | N | H8 | 119.9° | 120.0° |
| C7 | C8 | B | H8 | 119.6° | 120.0° |
| C7 | C8 | N | C | 165.8° | 135.0° |
| C7 | C8 | N | HN | 14.3° | 45.0° |
| C7 | C8 | B | O1B | 41.7° | 180.0° |
| C7 | C8 | B | O2B | 82.1° | 60.0° |
| C7 | C8 | B | O3B | 164.1° | 60.0° |
| H71 | C7 | C8 | N | 178.3° | 59.9° |
| H71 | C7 | C8 | B | 57.1° | 180.0° |
| H71 | C7 | C8 | H8 | 59.1° | 60.1° |
| H72 | C7 | C8 | N | 72.2° | 60.0° |
| H72 | C7 | C8 | B | 52.4° | 60.1° |
| H72 | C7 | C8 | H8 | 168.6° | 180.0° |
| N | C8 | B | H8 | 118.8° | 120.0° |
| C8 | N | C | C9 | 141.3° | 180.0° |
| C8 | N | C | HN | 180.0° | 179.9° |
| C8 | N | C | O | 32.2° | 0.1° |
| N | C8 | B | O1B | 79.9° | 60.0° |
| N | C8 | B | O2B | 156.3° | 180.0° |
| N | C8 | B | O3B | 42.5° | 60.0° |
| B | C8 | N | C | 70.3° | 105.0° |
| B | C8 | N | HN | 109.7° | 75.1° |
| C8 | B | O1B | O2B | 108.3° | 120.0° |
| C8 | B | O1B | O3B | 105.7° | 120.0° |
| C8 | B | O1B | HOB1 | 180.0° | 60.0° |
| C8 | B | O2B | O3B | 103.8° | 120.0° |
| C8 | B | O2B | HOB2 | 180.0° | 180.0° |
| C8 | B | O3B | HOB3 | 180.0° | 60.0° |
| H8 | C8 | N | C | 45.8° | 14.9° |
| H8 | C8 | N | HN | 134.2° | 165.0° |
| H8 | C8 | B | O1B | 161.3° | 60.0° |
| H8 | C8 | B | O2B | 37.5° | 60.0° |
| H8 | C8 | B | O3B | 76.3° | 180.0° |
| C | C9 | H91 | H92 | 125.2° | 120.1° |
| C | C9 | H91 | H93 | 125.2° | 120.0° |
| C | C9 | H92 | H93 | 114.4° | 120.0° |
| C9 | C | N | O | 173.6° | 180.0° |
| C9 | C | N | HN | 38.7° | 0.0° |
| H91 | C9 | H92 | H93 | 114.5° | 119.9° |
| H91 | C9 | C | N | 180.0° | 90.0° |
| H91 | C9 | C | O | 6.3° | 90.0° |
| H92 | C9 | C | N | 54.7° | 30.0° |
| H92 | C9 | C | O | 119.0° | 150.0° |
| H93 | C9 | C | N | 54.7° | 150.0° |
| H93 | C9 | C | O | 131.6° | 30.0° |
| O | C | N | HN | 147.8° | 180.0° |
| O1B | B | O2B | O3B | 148.6° | 120.0° |
| O1B | B | O2B | HOB2 | 72.5° | 60.0° |
| O1B | B | O3B | HOB3 | 74.1° | 180.0° |
| HOB1 | O1B | B | O2B | 71.7° | 60.0° |
| HOB1 | O1B | B | O3B | 74.3° | 180.0° |
| O2B | B | O3B | HOB3 | 74.8° | 60.0° |
| HOB2 | O2B | B | O3B | 76.1° | 60.0° |
