BN5
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 | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.46Å | |
| C1 | CL1 | sing | 1.74Å | 1.72Å | |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | CL2 | sing | 1.74Å | 1.69Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| N1 | C8 | sing | 1.35Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C9 | sing | 1.40Å | 1.41Å | |
| N2 | C8 | sing | 1.35Å | 1.38Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C9 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.46Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| O3 | C16 | sing | 1.43Å | 1.48Å | |
| O3 | C13 | sing | 1.36Å | 1.34Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C20 | O5 | sing | 1.34Å | 1.28Å | |
| C20 | O4 | doub | 1.21Å | 1.24Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C13 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | O2 | doub | 1.21Å | 1.21Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 118.9° | 120.2° |
| C5 | C4 | H4 | 121.2° | 119.9° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.1° |
| C3 | C4 | H4 | 119.9° | 119.9° |
| C4 | C3 | C2 | 121.2° | 120.3° |
| C4 | C3 | CL2 | 120.7° | 119.8° |
| C6 | C5 | H5 | 119.6° | 120.1° |
| C5 | C6 | C1 | 119.7° | 119.7° |
| C5 | C6 | C7 | 119.1° | 120.1° |
| C1 | C6 | C7 | 121.2° | 120.2° |
| C6 | C1 | CL1 | 124.1° | 120.1° |
| C6 | C1 | C2 | 119.7° | 119.9° |
| C6 | C7 | N1 | 113.1° | 120.1° |
| C6 | C7 | O1 | 121.1° | 119.9° |
| CL1 | C1 | C2 | 116.2° | 120.1° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H2 | 120.5° | 119.9° |
| C3 | C2 | H2 | 119.3° | 119.9° |
| C2 | C3 | CL2 | 118.1° | 119.9° |
| C7 | N1 | C8 | 128.8° | 120.0° |
| C7 | N1 | HN1 | 114.7° | 120.0° |
| N1 | C7 | O1 | 125.7° | 120.0° |
| C8 | N1 | HN1 | 116.5° | 120.0° |
| N1 | C8 | N2 | 115.7° | 120.1° |
| N1 | C8 | O2 | 116.1° | 120.0° |
| C9 | N2 | C8 | 131.2° | 120.0° |
| C9 | N2 | HN2 | 115.8° | 120.0° |
| N2 | C9 | C10 | 121.2° | 120.1° |
| N2 | C9 | C14 | 119.2° | 120.1° |
| C8 | N2 | HN2 | 113.0° | 119.9° |
| N2 | C8 | O2 | 128.2° | 119.9° |
| C10 | C9 | C14 | 119.6° | 119.9° |
| C9 | C10 | C11 | 120.9° | 120.1° |
| C9 | C10 | H10 | 120.6° | 119.9° |
| C9 | C14 | C15 | 120.7° | 120.0° |
| C9 | C14 | C13 | 118.2° | 119.9° |
| C11 | C10 | H10 | 118.5° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C10 | C11 | H11 | 119.2° | 120.0° |
| C12 | C11 | H11 | 120.5° | 119.9° |
| C11 | C12 | C13 | 119.7° | 120.1° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C14 | C15 | H151 | 108.2° | 109.6° |
| C14 | C15 | H152 | 120.7° | 109.5° |
| C14 | C15 | H153 | 108.2° | 109.5° |
| C15 | C14 | C13 | 121.1° | 120.1° |
| H151 | C15 | H152 | 108.1° | 109.5° |
| H151 | C15 | H153 | 101.7° | 109.5° |
| H152 | C15 | H153 | 108.2° | 109.4° |
| C13 | C12 | H12 | 120.3° | 120.0° |
| C12 | C13 | O3 | 120.0° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.0° |
| C16 | O3 | C13 | 117.4° | 106.8° |
| O3 | C16 | C17 | 113.5° | 109.5° |
| O3 | C16 | H161 | 110.7° | 109.4° |
| O3 | C16 | H162 | 110.7° | 109.5° |
| O3 | C13 | C14 | 118.7° | 120.0° |
| C17 | C16 | H161 | 110.7° | 109.4° |
| C17 | C16 | H162 | 110.7° | 109.5° |
| C16 | C17 | C18 | 112.7° | 109.5° |
| C16 | C17 | H171 | 111.0° | 109.5° |
| C16 | C17 | H172 | 111.0° | 109.5° |
| H161 | C16 | H162 | 99.6° | 109.6° |
| C18 | C17 | H171 | 111.0° | 109.5° |
| C18 | C17 | H172 | 111.0° | 109.5° |
| C17 | C18 | C19 | 117.9° | 109.5° |
| C17 | C18 | H181 | 109.2° | 109.4° |
| C17 | C18 | H182 | 109.2° | 109.4° |
| H171 | C17 | H172 | 99.3° | 109.4° |
| C19 | C18 | H181 | 109.2° | 109.4° |
| C19 | C18 | H182 | 109.2° | 109.5° |
| C18 | C19 | C20 | 116.5° | 109.5° |
| C18 | C19 | H191 | 109.7° | 109.5° |
| C18 | C19 | H192 | 109.6° | 109.5° |
| H181 | C18 | H182 | 100.9° | 109.6° |
| C20 | C19 | H191 | 109.6° | 109.5° |
| C20 | C19 | H192 | 109.7° | 109.4° |
| C19 | C20 | O5 | 114.5° | 120.1° |
| C19 | C20 | O4 | 116.5° | 119.9° |
| H191 | C19 | H192 | 100.5° | 109.4° |
| O5 | C20 | O4 | 129.0° | 120.0° |
| C20 | O5 | HO5 | 114.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.0° | 0.3° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | CL2 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.3° |
| C4 | C3 | C2 | CL2 | 179.7° | 180.0° |
| C4 | C3 | C2 | H2 | 179.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.5° | 180.0° |
| H4 | C4 | C5 | H5 | 0.5° | 0.0° |
| H4 | C4 | C3 | C2 | 179.5° | 180.0° |
| H4 | C4 | C3 | CL2 | 0.1° | 0.0° |
| C5 | C6 | C1 | C7 | 179.1° | 179.7° |
| C5 | C6 | C1 | CL1 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 1.5° | 0.5° |
| C5 | C6 | C7 | N1 | 71.1° | 0.0° |
| C5 | C6 | C7 | O1 | 107.9° | 180.0° |
| H5 | C5 | C6 | C1 | 179.0° | 179.7° |
| H5 | C5 | C6 | C7 | 0.0° | 0.0° |
| C6 | C1 | CL1 | C2 | 178.8° | 179.5° |
| C6 | C1 | C2 | C3 | 1.5° | 0.5° |
| C6 | C1 | C2 | H2 | 178.5° | 179.8° |
| C1 | C6 | C7 | N1 | 109.9° | 179.7° |
| C1 | C6 | C7 | O1 | 71.2° | 0.3° |
| C7 | C6 | C1 | CL1 | 0.7° | 0.2° |
| C7 | C6 | C1 | C2 | 179.5° | 179.7° |
| C6 | C7 | N1 | O1 | 178.9° | 179.9° |
| C6 | C7 | N1 | C8 | 179.0° | 180.0° |
| C6 | C7 | N1 | HN1 | 1.0° | 0.0° |
| CL1 | C1 | C2 | C3 | 179.7° | 180.0° |
| CL1 | C1 | C2 | H2 | 0.3° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | CL2 | 179.3° | 179.7° |
| H2 | C2 | C3 | CL2 | 0.7° | 0.0° |
| C7 | N1 | C8 | HN1 | 180.0° | 180.0° |
| C7 | N1 | C8 | N2 | 1.0° | 180.0° |
| C7 | N1 | C8 | O2 | 178.2° | 0.0° |
| C8 | N1 | C7 | O1 | 0.1° | 0.0° |
| N1 | C8 | N2 | C9 | 179.6° | 173.5° |
| N1 | C8 | N2 | O2 | 179.0° | 179.9° |
| N1 | C8 | N2 | HN2 | 0.4° | 6.6° |
| HN1 | N1 | C7 | O1 | 179.9° | 179.9° |
| HN1 | N1 | C8 | N2 | 179.1° | 0.1° |
| HN1 | N1 | C8 | O2 | 1.8° | 180.0° |
| C9 | N2 | C8 | HN2 | 180.0° | 180.0° |
| N2 | C9 | C10 | C14 | 179.1° | 180.0° |
| N2 | C9 | C10 | C11 | 179.8° | 180.0° |
| N2 | C9 | C10 | H10 | 0.1° | 0.0° |
| N2 | C9 | C14 | C15 | 0.5° | 0.0° |
| N2 | C9 | C14 | C13 | 180.0° | 179.7° |
| C9 | N2 | C8 | O2 | 1.4° | 6.5° |
| C8 | N2 | C9 | C10 | 1.7° | 28.3° |
| C8 | N2 | C9 | C14 | 177.4° | 151.7° |
| HN2 | N2 | C9 | C10 | 178.4° | 151.8° |
| HN2 | N2 | C9 | C14 | 2.6° | 28.3° |
| HN2 | N2 | C8 | O2 | 178.6° | 173.5° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C14 | C15 | 179.6° | 180.0° |
| C10 | C9 | C14 | C13 | 0.9° | 0.3° |
| C14 | C9 | C10 | C11 | 1.1° | 0.0° |
| C14 | C9 | C10 | H10 | 178.9° | 180.0° |
| C9 | C14 | C15 | C13 | 179.5° | 179.8° |
| C9 | C14 | C15 | H151 | 54.7° | 90.0° |
| C9 | C14 | C15 | H152 | 180.0° | 150.0° |
| C9 | C14 | C15 | H153 | 54.7° | 30.0° |
| C9 | C14 | C13 | C12 | 0.4° | 0.5° |
| C9 | C14 | C13 | O3 | 178.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.3° |
| C10 | C11 | C12 | H12 | 178.8° | 180.0° |
| H10 | C10 | C11 | C12 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | O3 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 1.4° | 0.6° |
| H11 | C11 | C12 | C13 | 178.7° | 179.7° |
| H11 | C11 | C12 | H12 | 1.3° | 0.0° |
| C14 | C15 | H151 | H152 | 132.4° | 120.1° |
| C14 | C15 | H151 | H153 | 113.8° | 120.0° |
| C14 | C15 | H152 | H153 | 125.3° | 120.0° |
| C15 | C14 | C13 | C12 | 179.2° | 179.7° |
| C15 | C14 | C13 | O3 | 0.7° | 0.3° |
| H151 | C15 | H152 | H153 | 109.4° | 119.9° |
| H151 | C15 | C14 | C13 | 125.7° | 90.3° |
| H152 | C15 | C14 | C13 | 0.5° | 29.8° |
| H153 | C15 | C14 | C13 | 124.8° | 149.7° |
| C12 | C13 | O3 | C16 | 66.3° | 0.1° |
| C12 | C13 | O3 | C14 | 178.5° | 179.4° |
| H12 | C12 | C13 | O3 | 0.1° | 0.3° |
| H12 | C12 | C13 | C14 | 178.6° | 179.7° |
| O3 | C16 | C17 | H161 | 125.3° | 119.9° |
| O3 | C16 | C17 | H162 | 125.2° | 120.0° |
| O3 | C16 | H161 | H162 | 116.6° | 120.0° |
| O3 | C16 | C17 | C18 | 178.8° | 180.0° |
| O3 | C16 | C17 | H171 | 53.5° | 60.0° |
| O3 | C16 | C17 | H172 | 56.0° | 59.9° |
| C16 | O3 | C13 | C14 | 115.2° | 179.5° |
| C13 | O3 | C16 | C17 | 79.0° | 180.0° |
| C13 | O3 | C16 | H161 | 155.7° | 60.1° |
| C13 | O3 | C16 | H162 | 46.2° | 60.0° |
| C17 | C16 | H161 | H162 | 116.6° | 120.1° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.2° | 120.1° |
| C16 | C17 | H171 | H172 | 116.9° | 120.0° |
| C16 | C17 | C18 | C19 | 62.9° | 180.0° |
| C16 | C17 | C18 | H181 | 171.9° | 60.1° |
| C16 | C17 | C18 | H182 | 62.4° | 60.0° |
| H161 | C16 | C17 | C18 | 56.0° | 60.1° |
| H161 | C16 | C17 | H171 | 178.8° | 179.9° |
| H161 | C16 | C17 | H172 | 69.3° | 59.9° |
| H162 | C16 | C17 | C18 | 53.5° | 60.0° |
| H162 | C16 | C17 | H171 | 71.7° | 60.0° |
| H162 | C16 | C17 | H172 | 178.8° | 179.9° |
| C18 | C17 | H171 | H172 | 116.9° | 120.0° |
| C17 | C18 | C19 | H181 | 125.3° | 119.9° |
| C17 | C18 | C19 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H182 | 114.9° | 120.0° |
| C17 | C18 | C19 | C20 | 179.4° | 180.0° |
| C17 | C18 | C19 | H191 | 54.1° | 60.0° |
| C17 | C18 | C19 | H192 | 55.4° | 60.0° |
| H171 | C17 | C18 | C19 | 62.4° | 60.0° |
| H171 | C17 | C18 | H181 | 62.9° | 179.9° |
| H171 | C17 | C18 | H182 | 172.3° | 60.0° |
| H172 | C17 | C18 | C19 | 171.9° | 59.9° |
| H172 | C17 | C18 | H181 | 46.6° | 60.0° |
| H172 | C17 | C18 | H182 | 62.8° | 179.9° |
| C19 | C18 | H181 | H182 | 114.9° | 120.1° |
| C18 | C19 | C20 | H191 | 125.3° | 120.0° |
| C18 | C19 | C20 | H192 | 125.2° | 120.0° |
| C18 | C19 | H191 | H192 | 115.4° | 120.0° |
| C18 | C19 | C20 | O5 | 178.8° | 179.9° |
| C18 | C19 | C20 | O4 | 1.4° | 0.1° |
| H181 | C18 | C19 | C20 | 55.4° | 60.0° |
| H181 | C18 | C19 | H191 | 179.4° | 179.9° |
| H181 | C18 | C19 | H192 | 69.9° | 59.9° |
| H182 | C18 | C19 | C20 | 54.1° | 60.1° |
| H182 | C18 | C19 | H191 | 71.2° | 60.0° |
| H182 | C18 | C19 | H192 | 179.3° | 179.9° |
| C20 | C19 | H191 | H192 | 115.5° | 119.9° |
| C19 | C20 | O5 | O4 | 179.8° | 179.8° |
| C19 | C20 | O5 | HO5 | 180.0° | 180.0° |
| H191 | C19 | C20 | O5 | 53.5° | 59.9° |
| H191 | C19 | C20 | O4 | 126.7° | 119.9° |
| H192 | C19 | C20 | O5 | 56.0° | 60.0° |
| H192 | C19 | C20 | O4 | 123.8° | 120.1° |
| O4 | C20 | O5 | HO5 | 0.2° | 0.1° |
