BN4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.52Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | sing | 1.40Å | 1.46Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.45Å | |
| C1 | CL1 | sing | 1.74Å | 1.72Å | |
| C1 | C2 | doub | 1.38Å | 1.47Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.48Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | CL2 | sing | 1.74Å | 1.66Å | |
| N1 | C7 | sing | 1.35Å | 1.32Å | |
| N1 | C8 | sing | 1.35Å | 1.31Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| N2 | C9 | sing | 1.40Å | 1.32Å | |
| N2 | C8 | sing | 1.35Å | 1.45Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C9 | C10 | doub | 1.39Å | 1.46Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.48Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.45Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.48Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | O3 | sing | 1.36Å | 1.46Å | |
| C12 | C13 | sing | 1.39Å | 1.49Å | Aromatic |
| O3 | C15 | sing | 1.43Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.56Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.51Å | 1.59Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | doub | 1.38Å | 1.47Å | Aromatic |
| C13 | C20 | sing | 1.51Å | 1.53Å | |
| C14 | C19 | sing | 1.51Å | 1.52Å | |
| C8 | O2 | doub | 1.21Å | 1.22Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C18 | O4 | sing | 1.34Å | 1.28Å | |
| C18 | O5 | doub | 1.21Å | 1.27Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 118.9° | 120.2° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C4 | C5 | H5 | 116.8° | 120.1° |
| C3 | C4 | H4 | 121.5° | 119.8° |
| C4 | C3 | C2 | 122.5° | 120.2° |
| C4 | C3 | CL2 | 115.7° | 119.9° |
| C6 | C5 | H5 | 123.7° | 120.0° |
| C5 | C6 | C1 | 122.4° | 119.7° |
| C5 | C6 | C7 | 115.9° | 120.1° |
| C1 | C6 | C7 | 121.7° | 120.2° |
| C6 | C1 | CL1 | 121.2° | 120.1° |
| C6 | C1 | C2 | 116.4° | 119.8° |
| C6 | C7 | N1 | 113.2° | 120.0° |
| C6 | C7 | O1 | 120.2° | 119.9° |
| CL1 | C1 | C2 | 122.5° | 120.1° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | CL2 | 121.8° | 119.9° |
| C7 | N1 | C8 | 128.1° | 120.0° |
| C7 | N1 | HN1 | 116.6° | 120.0° |
| N1 | C7 | O1 | 126.6° | 120.0° |
| C8 | N1 | HN1 | 115.4° | 120.0° |
| N1 | C8 | N2 | 115.2° | 120.0° |
| N1 | C8 | O2 | 113.9° | 120.0° |
| C9 | N2 | C8 | 128.7° | 120.0° |
| C9 | N2 | HN2 | 110.4° | 120.0° |
| N2 | C9 | C10 | 120.8° | 120.1° |
| N2 | C9 | C14 | 120.7° | 120.0° |
| C8 | N2 | HN2 | 121.0° | 120.0° |
| N2 | C8 | O2 | 130.8° | 119.9° |
| C10 | C9 | C14 | 118.5° | 119.9° |
| C9 | C10 | C11 | 121.9° | 120.0° |
| C9 | C10 | H10 | 119.4° | 119.9° |
| C9 | C14 | C13 | 120.8° | 120.0° |
| C9 | C14 | C19 | 120.0° | 120.0° |
| C11 | C10 | H10 | 118.8° | 120.1° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C10 | C11 | H11 | 118.8° | 120.0° |
| C12 | C11 | H11 | 120.7° | 120.0° |
| C11 | C12 | O3 | 121.5° | 120.0° |
| C11 | C12 | C13 | 118.7° | 120.1° |
| O3 | C12 | C13 | 119.8° | 120.0° |
| C12 | O3 | C15 | 114.3° | 106.8° |
| C12 | C13 | C14 | 119.6° | 120.0° |
| C12 | C13 | C20 | 118.9° | 120.0° |
| O3 | C15 | C16 | 112.5° | 109.5° |
| O3 | C15 | H151 | 111.1° | 109.5° |
| O3 | C15 | H152 | 111.1° | 109.4° |
| C16 | C15 | H151 | 111.1° | 109.5° |
| C16 | C15 | H152 | 111.1° | 109.5° |
| C15 | C16 | C17 | 111.1° | 109.5° |
| C15 | C16 | H161 | 111.6° | 109.5° |
| C15 | C16 | H162 | 111.6° | 109.5° |
| H151 | C15 | H152 | 99.2° | 109.4° |
| C17 | C16 | H161 | 111.6° | 109.4° |
| C17 | C16 | H162 | 111.6° | 109.5° |
| C16 | C17 | C18 | 115.5° | 109.5° |
| C16 | C17 | H171 | 110.0° | 109.5° |
| C16 | C17 | H172 | 110.0° | 109.5° |
| H161 | C16 | H162 | 98.8° | 109.5° |
| C18 | C17 | H171 | 110.0° | 109.5° |
| C18 | C17 | H172 | 110.0° | 109.4° |
| C17 | C18 | O4 | 115.0° | 120.0° |
| C17 | C18 | O5 | 116.1° | 120.0° |
| H171 | C17 | H172 | 100.2° | 109.4° |
| C14 | C13 | C20 | 121.4° | 120.0° |
| C13 | C14 | C19 | 119.3° | 120.0° |
| C13 | C20 | H201 | 108.8° | 109.5° |
| C13 | C20 | H202 | 118.9° | 109.5° |
| C13 | C20 | H203 | 108.8° | 109.5° |
| C14 | C19 | H191 | 108.4° | 109.5° |
| C14 | C19 | H192 | 120.0° | 109.5° |
| C14 | C19 | H193 | 108.4° | 109.5° |
| H191 | C19 | H192 | 108.4° | 109.4° |
| H191 | C19 | H193 | 101.6° | 109.4° |
| H192 | C19 | H193 | 108.4° | 109.5° |
| O4 | C18 | O5 | 128.9° | 120.0° |
| C18 | O4 | HO4 | 115.0° | 120.0° |
| H201 | C20 | H202 | 108.8° | 109.4° |
| H201 | C20 | H203 | 101.2° | 109.4° |
| H202 | C20 | H203 | 108.8° | 109.5° |
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° | 179.9° |
| C4 | C5 | C6 | C1 | 0.4° | 0.4° |
| C4 | C5 | C6 | C7 | 179.7° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | CL2 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.2° |
| C4 | C3 | C2 | CL2 | 179.7° | 180.0° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 179.9° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H4 | C4 | C3 | C2 | 180.0° | 180.0° |
| H4 | C4 | C3 | CL2 | 0.3° | 0.0° |
| C5 | C6 | C1 | C7 | 179.9° | 179.6° |
| C5 | C6 | C1 | CL1 | 179.5° | 179.9° |
| C5 | C6 | C1 | C2 | 0.2° | 0.6° |
| C5 | C6 | C7 | N1 | 61.4° | 0.1° |
| C5 | C6 | C7 | O1 | 119.2° | 179.9° |
| H5 | C5 | C6 | C1 | 179.5° | 179.7° |
| H5 | C5 | C6 | C7 | 0.3° | 0.2° |
| C6 | C1 | CL1 | C2 | 179.6° | 179.5° |
| C6 | C1 | C2 | C3 | 0.2° | 0.5° |
| C6 | C1 | C2 | H2 | 179.8° | 179.7° |
| C1 | C6 | C7 | N1 | 118.5° | 179.7° |
| C1 | C6 | C7 | O1 | 60.9° | 0.4° |
| C7 | C6 | C1 | CL1 | 0.4° | 0.3° |
| C7 | C6 | C1 | C2 | 180.0° | 179.8° |
| C6 | C7 | N1 | O1 | 179.4° | 179.9° |
| C6 | C7 | N1 | C8 | 179.6° | 180.0° |
| C6 | C7 | N1 | HN1 | 0.4° | 0.0° |
| CL1 | C1 | C2 | C3 | 179.8° | 180.0° |
| CL1 | C1 | C2 | H2 | 0.2° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | CL2 | 179.4° | 179.8° |
| H2 | C2 | C3 | CL2 | 0.6° | 0.0° |
| C7 | N1 | C8 | HN1 | 180.0° | 180.0° |
| C7 | N1 | C8 | N2 | 0.3° | 180.0° |
| C7 | N1 | C8 | O2 | 179.1° | 0.0° |
| C8 | N1 | C7 | O1 | 1.1° | 0.0° |
| N1 | C8 | N2 | C9 | 178.0° | 173.9° |
| N1 | C8 | N2 | O2 | 179.3° | 180.0° |
| N1 | C8 | N2 | HN2 | 2.0° | 6.1° |
| HN1 | N1 | C7 | O1 | 178.9° | 180.0° |
| HN1 | N1 | C8 | N2 | 179.7° | 0.0° |
| HN1 | N1 | C8 | O2 | 0.9° | 180.0° |
| C9 | N2 | C8 | HN2 | 180.0° | 180.0° |
| N2 | C9 | C10 | C14 | 178.1° | 179.5° |
| N2 | C9 | C10 | C11 | 179.3° | 180.0° |
| N2 | C9 | C10 | H10 | 0.7° | 0.2° |
| N2 | C9 | C14 | C13 | 179.6° | 180.0° |
| N2 | C9 | C14 | C19 | 1.1° | 0.3° |
| C9 | N2 | C8 | O2 | 1.3° | 6.2° |
| C8 | N2 | C9 | C10 | 14.1° | 24.6° |
| C8 | N2 | C9 | C14 | 163.9° | 155.9° |
| HN2 | N2 | C9 | C10 | 165.9° | 155.3° |
| HN2 | N2 | C9 | C14 | 16.1° | 24.2° |
| HN2 | N2 | C8 | O2 | 178.8° | 173.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.5° | 0.2° |
| C9 | C10 | C11 | H11 | 179.5° | 179.8° |
| C10 | C9 | C14 | C13 | 1.5° | 0.5° |
| C10 | C9 | C14 | C19 | 179.2° | 179.8° |
| C14 | C9 | C10 | C11 | 1.2° | 0.5° |
| C14 | C9 | C10 | H10 | 178.8° | 179.7° |
| C9 | C14 | C13 | C12 | 1.0° | 0.3° |
| C9 | C14 | C13 | C19 | 179.3° | 179.7° |
| C9 | C14 | C13 | C20 | 179.5° | 179.7° |
| C9 | C14 | C19 | H191 | 54.7° | 90.3° |
| C9 | C14 | C19 | H192 | 180.0° | 29.7° |
| C9 | C14 | C19 | H193 | 54.7° | 149.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | O3 | 179.4° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| H10 | C10 | C11 | C12 | 179.5° | 179.9° |
| H10 | C10 | C11 | H11 | 0.5° | 0.0° |
| C11 | C12 | O3 | C13 | 179.4° | 179.9° |
| C11 | C12 | O3 | C15 | 75.7° | 0.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | C20 | 179.8° | 179.9° |
| H11 | C11 | C12 | O3 | 0.6° | 0.1° |
| H11 | C11 | C12 | C13 | 180.0° | 180.0° |
| C12 | O3 | C15 | C16 | 179.2° | 180.0° |
| C12 | O3 | C15 | H151 | 55.6° | 59.9° |
| C12 | O3 | C15 | H152 | 53.9° | 60.0° |
| O3 | C12 | C13 | C14 | 179.2° | 180.0° |
| O3 | C12 | C13 | C20 | 0.4° | 0.0° |
| C13 | C12 | O3 | C15 | 103.7° | 180.0° |
| C12 | C13 | C14 | C20 | 179.5° | 179.9° |
| C12 | C13 | C14 | C19 | 179.7° | 179.9° |
| C12 | C13 | C20 | H201 | 54.7° | 89.9° |
| C12 | C13 | C20 | H202 | 180.0° | 30.1° |
| C12 | C13 | C20 | H203 | 54.7° | 150.0° |
| O3 | C15 | C16 | H151 | 125.3° | 120.1° |
| O3 | C15 | C16 | H152 | 125.3° | 120.0° |
| O3 | C15 | H151 | H152 | 117.0° | 120.0° |
| O3 | C15 | C16 | C17 | 179.9° | 179.9° |
| O3 | C15 | C16 | H161 | 54.7° | 60.0° |
| O3 | C15 | C16 | H162 | 54.8° | 60.0° |
| C16 | C15 | H151 | H152 | 116.9° | 120.0° |
| C15 | C16 | C17 | H161 | 125.3° | 120.0° |
| C15 | C16 | C17 | H162 | 125.2° | 120.0° |
| C15 | C16 | H161 | H162 | 117.5° | 120.0° |
| C15 | C16 | C17 | C18 | 65.5° | 180.0° |
| C15 | C16 | C17 | H171 | 169.2° | 60.0° |
| C15 | C16 | C17 | H172 | 59.7° | 60.0° |
| H151 | C15 | C16 | C17 | 54.8° | 59.9° |
| H151 | C15 | C16 | H161 | 179.9° | 179.9° |
| H151 | C15 | C16 | H162 | 70.4° | 60.1° |
| H152 | C15 | C16 | C17 | 54.6° | 60.0° |
| H152 | C15 | C16 | H161 | 70.6° | 60.0° |
| H152 | C15 | C16 | H162 | 179.9° | 180.0° |
| C17 | C16 | H161 | H162 | 117.5° | 120.0° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.2° | 120.0° |
| C16 | C17 | H171 | H172 | 115.8° | 120.0° |
| C16 | C17 | C18 | O4 | 99.7° | 180.0° |
| C16 | C17 | C18 | O5 | 80.3° | 0.0° |
| H161 | C16 | C17 | C18 | 59.8° | 60.0° |
| H161 | C16 | C17 | H171 | 65.5° | 180.0° |
| H161 | C16 | C17 | H172 | 175.0° | 60.0° |
| H162 | C16 | C17 | C18 | 169.3° | 60.0° |
| H162 | C16 | C17 | H171 | 44.0° | 60.0° |
| H162 | C16 | C17 | H172 | 65.5° | 180.0° |
| C18 | C17 | H171 | H172 | 115.8° | 119.9° |
| C17 | C18 | O4 | O5 | 179.9° | 179.9° |
| C17 | C18 | O4 | HO4 | 180.0° | 180.0° |
| H171 | C17 | C18 | O4 | 135.0° | 59.9° |
| H171 | C17 | C18 | O5 | 44.9° | 120.0° |
| H172 | C17 | C18 | O4 | 25.5° | 60.0° |
| H172 | C17 | C18 | O5 | 154.4° | 120.0° |
| C13 | C14 | C19 | H191 | 125.9° | 90.0° |
| C13 | C14 | C19 | H192 | 0.7° | 150.0° |
| C13 | C14 | C19 | H193 | 124.6° | 29.9° |
| C14 | C13 | C20 | H201 | 125.8° | 90.0° |
| C14 | C13 | C20 | H202 | 0.5° | 150.0° |
| C14 | C13 | C20 | H203 | 124.8° | 30.0° |
| C20 | C13 | C14 | C19 | 0.2° | 0.0° |
| C13 | C20 | H201 | H202 | 131.0° | 120.0° |
| C13 | C20 | H201 | H203 | 114.5° | 120.0° |
| C13 | C20 | H202 | H203 | 125.3° | 120.0° |
| C14 | C19 | H191 | H192 | 131.8° | 120.0° |
| C14 | C19 | H191 | H193 | 114.1° | 120.0° |
| C14 | C19 | H192 | H193 | 125.2° | 120.1° |
| H191 | C19 | H192 | H193 | 109.5° | 119.9° |
| O5 | C18 | O4 | HO4 | 0.1° | 0.1° |
| H201 | C20 | H202 | H203 | 109.5° | 119.9° |
