BN2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.46Å | |
| C1 | CL1 | sing | 1.73Å | 1.74Å | |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| N1 | C7 | sing | 1.35Å | 1.38Å | |
| N1 | C8 | sing | 1.35Å | 1.39Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C7 | O1 | doub | 1.22Å | 1.24Å | |
| N2 | C9 | sing | 1.40Å | 1.42Å | |
| N2 | C8 | sing | 1.35Å | 1.39Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C9 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | CL2 | sing | 1.74Å | 1.71Å | |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | O3 | sing | 1.36Å | 1.38Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| O3 | C15 | sing | 1.43Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.57Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C21 | O5 | sing | 1.34Å | 1.20Å | |
| C21 | O4 | doub | 1.21Å | 1.19Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C13 | CL3 | sing | 1.74Å | 1.68Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.28Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.3° | 120.2° |
| C5 | C4 | H4 | 120.2° | 119.9° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.4° | 119.9° |
| C4 | C3 | C2 | 120.5° | 120.3° |
| C4 | C3 | H3 | 119.4° | 119.9° |
| C6 | C5 | H5 | 120.3° | 120.1° |
| C5 | C6 | C1 | 120.6° | 119.7° |
| C5 | C6 | C7 | 117.6° | 120.2° |
| C1 | C6 | C7 | 121.7° | 120.1° |
| C6 | C1 | CL1 | 120.6° | 120.1° |
| C6 | C1 | C2 | 120.2° | 119.8° |
| C6 | C7 | N1 | 114.5° | 120.1° |
| C6 | C7 | O1 | 119.3° | 120.0° |
| CL1 | C1 | C2 | 119.2° | 120.1° |
| C1 | C2 | C3 | 119.3° | 120.2° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C3 | C2 | H2 | 120.7° | 119.9° |
| C2 | C3 | H3 | 120.1° | 119.8° |
| C7 | N1 | C8 | 127.7° | 120.1° |
| C7 | N1 | HN1 | 115.8° | 119.9° |
| N1 | C7 | O1 | 126.2° | 119.9° |
| C8 | N1 | HN1 | 116.5° | 120.0° |
| N1 | C8 | N2 | 114.6° | 120.0° |
| N1 | C8 | O2 | 119.5° | 120.0° |
| C9 | N2 | C8 | 126.4° | 120.0° |
| C9 | N2 | HN2 | 118.1° | 119.9° |
| N2 | C9 | C10 | 125.0° | 120.0° |
| N2 | C9 | C14 | 115.5° | 120.0° |
| C8 | N2 | HN2 | 115.5° | 120.0° |
| N2 | C8 | O2 | 125.8° | 119.9° |
| C10 | C9 | C14 | 119.5° | 120.0° |
| C9 | C10 | C11 | 118.9° | 120.0° |
| C9 | C10 | H10 | 121.2° | 120.0° |
| C9 | C14 | C13 | 119.3° | 120.0° |
| C9 | C14 | H14 | 122.0° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | CL2 | 114.9° | 120.0° |
| C10 | C11 | C12 | 121.5° | 120.0° |
| CL2 | C11 | C12 | 123.6° | 120.0° |
| C11 | C12 | O3 | 121.8° | 120.0° |
| C11 | C12 | C13 | 118.6° | 120.0° |
| O3 | C12 | C13 | 119.5° | 120.0° |
| C12 | O3 | C15 | 111.3° | 106.8° |
| C12 | C13 | CL3 | 121.8° | 120.0° |
| C12 | C13 | C14 | 122.2° | 120.1° |
| O3 | C15 | C16 | 107.4° | 109.5° |
| O3 | C15 | H151 | 113.0° | 109.5° |
| O3 | C15 | H152 | 113.0° | 109.4° |
| C16 | C15 | H151 | 113.0° | 109.5° |
| C16 | C15 | H152 | 113.0° | 109.5° |
| C15 | C16 | C17 | 114.6° | 109.5° |
| C15 | C16 | H161 | 110.3° | 109.5° |
| C15 | C16 | H162 | 110.3° | 109.5° |
| H151 | C15 | H152 | 97.5° | 109.6° |
| C17 | C16 | H161 | 110.3° | 109.4° |
| C17 | C16 | H162 | 110.3° | 109.4° |
| C16 | C17 | C18 | 112.1° | 109.5° |
| C16 | C17 | H171 | 111.2° | 109.4° |
| C16 | C17 | H172 | 111.2° | 109.5° |
| H161 | C16 | H162 | 99.9° | 109.4° |
| C18 | C17 | H171 | 111.3° | 109.5° |
| C18 | C17 | H172 | 111.2° | 109.5° |
| C17 | C18 | C19 | 110.0° | 109.5° |
| C17 | C18 | H181 | 112.0° | 109.4° |
| C17 | C18 | H182 | 112.0° | 109.5° |
| H171 | C17 | H172 | 99.1° | 109.4° |
| C19 | C18 | H181 | 112.0° | 109.5° |
| C19 | C18 | H182 | 112.0° | 109.5° |
| C18 | C19 | C20 | 107.2° | 109.5° |
| C18 | C19 | H191 | 113.1° | 109.5° |
| C18 | C19 | H192 | 113.0° | 109.5° |
| H181 | C18 | H182 | 98.4° | 109.4° |
| C20 | C19 | H191 | 113.0° | 109.5° |
| C20 | C19 | H192 | 113.1° | 109.5° |
| C19 | C20 | C21 | 108.6° | 109.5° |
| C19 | C20 | H201 | 112.5° | 109.5° |
| C19 | C20 | H202 | 112.5° | 109.5° |
| H191 | C19 | H192 | 97.4° | 109.4° |
| C21 | C20 | H201 | 112.5° | 109.4° |
| C21 | C20 | H202 | 112.5° | 109.5° |
| C20 | C21 | O5 | 134.6° | 120.0° |
| C20 | C21 | O4 | 112.7° | 120.0° |
| H201 | C20 | H202 | 97.9° | 109.5° |
| O5 | C21 | O4 | 112.6° | 120.0° |
| C21 | O5 | HO5 | 134.7° | 120.0° |
| CL3 | C13 | C14 | 115.9° | 120.0° |
| C13 | C14 | H14 | 118.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.3° |
| C4 | C5 | C6 | C7 | 178.7° | 180.0° |
| C5 | C4 | C3 | C2 | 3.7° | 0.0° |
| C5 | C4 | C3 | H3 | 176.3° | 180.0° |
| C3 | C4 | C5 | C6 | 2.5° | 0.0° |
| C3 | C4 | C5 | H5 | 177.5° | 180.0° |
| C4 | C3 | C2 | C1 | 2.5° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 177.6° | 180.0° |
| H4 | C4 | C5 | C6 | 177.6° | 179.9° |
| H4 | C4 | C5 | H5 | 2.5° | 0.1° |
| H4 | C4 | C3 | C2 | 176.4° | 179.9° |
| H4 | C4 | C3 | H3 | 3.6° | 0.1° |
| C5 | C6 | C1 | C7 | 178.7° | 179.7° |
| C5 | C6 | C1 | CL1 | 178.6° | 179.9° |
| C5 | C6 | C1 | C2 | 1.1° | 0.6° |
| C5 | C6 | C7 | N1 | 58.5° | 0.0° |
| C5 | C6 | C7 | O1 | 120.9° | 179.9° |
| H5 | C5 | C6 | C1 | 179.9° | 179.7° |
| H5 | C5 | C6 | C7 | 1.3° | 0.0° |
| C6 | C1 | CL1 | C2 | 179.7° | 179.5° |
| C6 | C1 | C2 | C3 | 0.0° | 0.6° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C6 | C7 | N1 | 122.8° | 179.7° |
| C1 | C6 | C7 | O1 | 57.9° | 0.2° |
| C7 | C6 | C1 | CL1 | 0.2° | 0.2° |
| C7 | C6 | C1 | C2 | 179.9° | 179.7° |
| C6 | C7 | N1 | O1 | 179.3° | 179.9° |
| C6 | C7 | N1 | C8 | 179.2° | 180.0° |
| C6 | C7 | N1 | HN1 | 0.8° | 0.0° |
| CL1 | C1 | C2 | C3 | 179.8° | 179.9° |
| CL1 | C1 | C2 | H2 | 0.2° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 177.5° | 179.7° |
| H2 | C2 | C3 | H3 | 2.4° | 0.0° |
| C7 | N1 | C8 | HN1 | 180.0° | 180.0° |
| C7 | N1 | C8 | N2 | 0.5° | 180.0° |
| C7 | N1 | C8 | O2 | 178.8° | 0.1° |
| C8 | N1 | C7 | O1 | 0.0° | 0.1° |
| N1 | C8 | N2 | C9 | 179.3° | 174.2° |
| N1 | C8 | N2 | O2 | 178.1° | 179.9° |
| N1 | C8 | N2 | HN2 | 0.8° | 5.7° |
| HN1 | N1 | C7 | O1 | 180.0° | 179.9° |
| HN1 | N1 | C8 | N2 | 179.5° | 0.0° |
| HN1 | N1 | C8 | O2 | 1.2° | 179.9° |
| C9 | N2 | C8 | HN2 | 180.0° | 179.9° |
| N2 | C9 | C10 | C14 | 180.0° | 180.0° |
| N2 | C9 | C10 | C11 | 179.7° | 180.0° |
| N2 | C9 | C10 | H10 | 0.3° | 0.0° |
| N2 | C9 | C14 | C13 | 178.5° | 179.7° |
| N2 | C9 | C14 | H14 | 1.5° | 0.1° |
| C9 | N2 | C8 | O2 | 1.2° | 5.9° |
| C8 | N2 | C9 | C10 | 15.0° | 37.4° |
| C8 | N2 | C9 | C14 | 165.0° | 142.6° |
| HN2 | N2 | C9 | C10 | 165.0° | 142.6° |
| HN2 | N2 | C9 | C14 | 15.0° | 37.5° |
| HN2 | N2 | C8 | O2 | 178.9° | 174.2° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | CL2 | 177.5° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C14 | C13 | 1.5° | 0.3° |
| C10 | C9 | C14 | H14 | 178.5° | 179.9° |
| C14 | C9 | C10 | C11 | 0.3° | 0.0° |
| C14 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | C14 | C13 | C12 | 2.4° | 0.6° |
| C9 | C14 | C13 | CL3 | 179.7° | 180.0° |
| C9 | C14 | C13 | H14 | 180.0° | 179.8° |
| C10 | C11 | CL2 | C12 | 177.6° | 180.0° |
| C10 | C11 | C12 | O3 | 178.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.3° |
| H10 | C10 | C11 | CL2 | 2.5° | 0.0° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| CL2 | C11 | C12 | O3 | 3.8° | 0.0° |
| CL2 | C11 | C12 | C13 | 178.1° | 179.7° |
| C11 | C12 | O3 | C13 | 178.0° | 179.7° |
| C11 | C12 | O3 | C15 | 73.1° | 90.0° |
| C11 | C12 | C13 | CL3 | 179.1° | 180.0° |
| C11 | C12 | C13 | C14 | 2.0° | 0.6° |
| C12 | O3 | C15 | C16 | 123.9° | 180.0° |
| C12 | O3 | C15 | H151 | 110.8° | 60.0° |
| C12 | O3 | C15 | H152 | 1.3° | 60.0° |
| O3 | C12 | C13 | CL3 | 2.9° | 0.3° |
| O3 | C12 | C13 | C14 | 180.0° | 179.7° |
| C13 | C12 | O3 | C15 | 108.9° | 90.3° |
| C12 | C13 | CL3 | C14 | 177.3° | 179.4° |
| C12 | C13 | C14 | H14 | 177.6° | 179.6° |
| O3 | C15 | C16 | H151 | 125.2° | 120.0° |
| O3 | C15 | C16 | H152 | 125.3° | 119.9° |
| O3 | C15 | H151 | H152 | 118.9° | 120.0° |
| O3 | C15 | C16 | C17 | 167.7° | 180.0° |
| O3 | C15 | C16 | H161 | 67.0° | 60.0° |
| O3 | C15 | C16 | H162 | 42.4° | 60.0° |
| C16 | C15 | H151 | H152 | 118.9° | 120.0° |
| C15 | C16 | C17 | H161 | 125.3° | 120.1° |
| C15 | C16 | C17 | H162 | 125.3° | 120.1° |
| C15 | C16 | H161 | H162 | 116.2° | 120.0° |
| C15 | C16 | C17 | C18 | 61.9° | 180.0° |
| C15 | C16 | C17 | H171 | 172.8° | 59.9° |
| C15 | C16 | C17 | H172 | 63.4° | 59.9° |
| H151 | C15 | C16 | C17 | 42.4° | 60.1° |
| H151 | C15 | C16 | H161 | 167.7° | 179.9° |
| H151 | C15 | C16 | H162 | 82.8° | 60.0° |
| H152 | C15 | C16 | C17 | 67.0° | 60.0° |
| H152 | C15 | C16 | H161 | 58.2° | 60.0° |
| H152 | C15 | C16 | H162 | 167.7° | 179.9° |
| C17 | C16 | H161 | H162 | 116.2° | 119.9° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.2° | 120.1° |
| C16 | C17 | H171 | H172 | 117.1° | 120.0° |
| C16 | C17 | C18 | C19 | 99.4° | 180.0° |
| C16 | C17 | C18 | H181 | 25.8° | 60.0° |
| C16 | C17 | C18 | H182 | 135.3° | 59.9° |
| H161 | C16 | C17 | C18 | 63.4° | 60.0° |
| H161 | C16 | C17 | H171 | 61.9° | 180.0° |
| H161 | C16 | C17 | H172 | 171.4° | 60.1° |
| H162 | C16 | C17 | C18 | 172.8° | 59.9° |
| H162 | C16 | C17 | H171 | 47.6° | 60.1° |
| H162 | C16 | C17 | H172 | 61.9° | 180.0° |
| C18 | C17 | H171 | H172 | 117.1° | 120.0° |
| C17 | C18 | C19 | H181 | 125.3° | 120.0° |
| C17 | C18 | C19 | H182 | 125.3° | 120.1° |
| C17 | C18 | H181 | H182 | 117.9° | 120.0° |
| C17 | C18 | C19 | C20 | 176.4° | 180.0° |
| C17 | C18 | C19 | H191 | 51.1° | 60.0° |
| C17 | C18 | C19 | H192 | 58.3° | 60.0° |
| H171 | C17 | C18 | C19 | 135.3° | 60.0° |
| H171 | C17 | C18 | H181 | 99.5° | 180.0° |
| H171 | C17 | C18 | H182 | 10.0° | 60.1° |
| H172 | C17 | C18 | C19 | 25.8° | 59.9° |
| H172 | C17 | C18 | H181 | 151.1° | 60.1° |
| H172 | C17 | C18 | H182 | 99.5° | 180.0° |
| C19 | C18 | H181 | H182 | 117.9° | 120.0° |
| C18 | C19 | C20 | H191 | 125.3° | 120.0° |
| C18 | C19 | C20 | H192 | 125.3° | 120.0° |
| C18 | C19 | H191 | H192 | 118.9° | 120.0° |
| C18 | C19 | C20 | C21 | 176.4° | 180.0° |
| C18 | C19 | C20 | H201 | 58.3° | 60.0° |
| C18 | C19 | C20 | H202 | 51.1° | 60.0° |
| H181 | C18 | C19 | C20 | 58.3° | 60.0° |
| H181 | C18 | C19 | H191 | 176.4° | 180.0° |
| H181 | C18 | C19 | H192 | 66.9° | 60.0° |
| H182 | C18 | C19 | C20 | 51.1° | 59.9° |
| H182 | C18 | C19 | H191 | 74.1° | 60.0° |
| H182 | C18 | C19 | H192 | 176.4° | 180.0° |
| C20 | C19 | H191 | H192 | 119.0° | 120.0° |
| C19 | C20 | C21 | H201 | 125.2° | 120.0° |
| C19 | C20 | C21 | H202 | 125.3° | 120.0° |
| C19 | C20 | H201 | H202 | 118.5° | 120.0° |
| C19 | C20 | C21 | O5 | 107.5° | 180.0° |
| C19 | C20 | C21 | O4 | 74.2° | 0.0° |
| H191 | C19 | C20 | C21 | 51.1° | 60.0° |
| H191 | C19 | C20 | H201 | 176.4° | 179.9° |
| H191 | C19 | C20 | H202 | 74.1° | 60.1° |
| H192 | C19 | C20 | C21 | 58.3° | 60.0° |
| H192 | C19 | C20 | H201 | 66.9° | 60.0° |
| H192 | C19 | C20 | H202 | 176.4° | 180.0° |
| C21 | C20 | H201 | H202 | 118.4° | 120.0° |
| C20 | C21 | O5 | O4 | 178.3° | 180.0° |
| C20 | C21 | O5 | HO5 | 180.0° | 180.0° |
| H201 | C20 | C21 | O5 | 127.2° | 60.0° |
| H201 | C20 | C21 | O4 | 51.0° | 120.0° |
| H202 | C20 | C21 | O5 | 17.8° | 60.0° |
| H202 | C20 | C21 | O4 | 160.5° | 120.0° |
| O4 | C21 | O5 | HO5 | 1.8° | 0.0° |
| CL3 | C13 | C14 | H14 | 0.4° | 0.2° |
