BN3
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 | 1.42Å | 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 | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.47Å | |
| C1 | CL1 | sing | 1.74Å | 1.70Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | CL2 | sing | 1.74Å | 1.70Å | |
| N1 | C7 | sing | 1.35Å | 1.37Å | |
| N1 | C8 | sing | 1.35Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| N2 | C9 | sing | 1.40Å | 1.42Å | |
| N2 | C8 | sing | 1.35Å | 1.39Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C9 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | O3 | sing | 1.36Å | 1.38Å | |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| O3 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| 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 | 1.51Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | CL3 | sing | 1.74Å | 1.73Å | |
| C8 | O2 | doub | 1.22Å | 1.22Å | |
| C18 | O4 | sing | 1.34Å | 1.27Å | |
| C18 | O5 | doub | 1.21Å | 1.26Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 118.7° | 120.2° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| C4 | C5 | C6 | 120.5° | 119.9° |
| C4 | C5 | H5 | 119.4° | 120.1° |
| C3 | C4 | H4 | 120.9° | 119.9° |
| C4 | C3 | C2 | 121.1° | 120.3° |
| C4 | C3 | CL2 | 119.3° | 119.8° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C5 | C6 | C1 | 120.6° | 119.7° |
| C5 | C6 | C7 | 117.0° | 120.1° |
| C1 | C6 | C7 | 122.4° | 120.2° |
| C6 | C1 | CL1 | 123.2° | 120.1° |
| C6 | C1 | C2 | 119.7° | 119.8° |
| C6 | C7 | N1 | 115.4° | 120.0° |
| C6 | C7 | O1 | 119.4° | 120.0° |
| CL1 | C1 | C2 | 117.1° | 120.1° |
| C1 | C2 | C3 | 119.5° | 120.2° |
| C1 | C2 | H2 | 119.2° | 119.9° |
| C3 | C2 | H2 | 121.3° | 119.9° |
| C2 | C3 | CL2 | 119.7° | 119.9° |
| C7 | N1 | C8 | 128.1° | 120.0° |
| C7 | N1 | HN1 | 115.8° | 120.0° |
| N1 | C7 | O1 | 125.1° | 120.0° |
| C8 | N1 | HN1 | 116.1° | 120.0° |
| N1 | C8 | N2 | 115.7° | 120.0° |
| N1 | C8 | O2 | 116.1° | 120.0° |
| C9 | N2 | C8 | 131.0° | 120.0° |
| C9 | N2 | HN2 | 115.9° | 120.1° |
| N2 | C9 | C10 | 124.0° | 120.1° |
| N2 | C9 | C14 | 118.2° | 120.0° |
| C8 | N2 | HN2 | 113.1° | 119.9° |
| N2 | C8 | O2 | 128.2° | 120.0° |
| C10 | C9 | C14 | 117.8° | 119.9° |
| C9 | C10 | C11 | 120.4° | 120.0° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C9 | C14 | C13 | 121.1° | 120.0° |
| C9 | C14 | CL3 | 121.7° | 120.0° |
| C11 | C10 | H10 | 119.3° | 120.0° |
| C10 | C11 | C12 | 121.3° | 120.0° |
| C10 | C11 | H11 | 119.4° | 120.0° |
| C12 | C11 | H11 | 119.3° | 120.0° |
| C11 | C12 | O3 | 126.9° | 120.0° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| O3 | C12 | C13 | 114.1° | 120.0° |
| C12 | O3 | C15 | 118.3° | 106.8° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C12 | C13 | H13 | 119.6° | 119.9° |
| O3 | C15 | C16 | 108.7° | 109.5° |
| O3 | C15 | H151 | 112.5° | 109.5° |
| O3 | C15 | H152 | 112.5° | 109.5° |
| C16 | C15 | H151 | 112.5° | 109.4° |
| C16 | C15 | H152 | 112.4° | 109.4° |
| C15 | C16 | C17 | 113.5° | 109.5° |
| C15 | C16 | H161 | 110.8° | 109.4° |
| C15 | C16 | H162 | 110.7° | 109.5° |
| H151 | C15 | H152 | 98.0° | 109.5° |
| C17 | C16 | H161 | 110.7° | 109.5° |
| C17 | C16 | H162 | 110.7° | 109.5° |
| C16 | C17 | C18 | 112.1° | 109.5° |
| C16 | C17 | H171 | 111.2° | 109.4° |
| C16 | C17 | H172 | 111.2° | 109.5° |
| H161 | C16 | H162 | 99.6° | 109.4° |
| C18 | C17 | H171 | 111.2° | 109.5° |
| C18 | C17 | H172 | 111.2° | 109.5° |
| C17 | C18 | O4 | 114.7° | 120.0° |
| C17 | C18 | O5 | 115.7° | 120.0° |
| H171 | C17 | H172 | 99.1° | 109.4° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | CL3 | 117.2° | 120.0° |
| O4 | C18 | O5 | 129.6° | 120.0° |
| C18 | O4 | HO4 | 114.8° | 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 | 0.0° | 0.3° |
| C4 | C5 | C6 | C7 | 178.8° | 179.9° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C5 | C4 | C3 | CL2 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C3 | C4 | C5 | H5 | 179.3° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | CL2 | 179.2° | 179.9° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.3° | 180.0° |
| H4 | C4 | C5 | H5 | 0.7° | 0.0° |
| H4 | C4 | C3 | C2 | 179.4° | 179.9° |
| H4 | C4 | C3 | CL2 | 0.2° | 0.0° |
| C5 | C6 | C1 | C7 | 178.7° | 179.7° |
| C5 | C6 | C1 | CL1 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.9° | 0.5° |
| C5 | C6 | C7 | N1 | 67.2° | 0.1° |
| C5 | C6 | C7 | O1 | 111.1° | 180.0° |
| H5 | C5 | C6 | C1 | 180.0° | 179.8° |
| H5 | C5 | C6 | C7 | 1.2° | 0.1° |
| C6 | C1 | CL1 | C2 | 179.1° | 179.5° |
| C6 | C1 | C2 | C3 | 1.1° | 0.4° |
| C6 | C1 | C2 | H2 | 179.0° | 179.7° |
| C1 | C6 | C7 | N1 | 114.1° | 179.8° |
| C1 | C6 | C7 | O1 | 67.6° | 0.3° |
| C7 | C6 | C1 | CL1 | 1.3° | 0.3° |
| C7 | C6 | C1 | C2 | 179.6° | 179.8° |
| C6 | C7 | N1 | O1 | 178.2° | 179.9° |
| C6 | C7 | N1 | C8 | 177.1° | 180.0° |
| C6 | C7 | N1 | HN1 | 2.9° | 0.1° |
| CL1 | C1 | C2 | C3 | 179.8° | 180.0° |
| CL1 | C1 | C2 | H2 | 0.2° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | CL2 | 178.9° | 179.8° |
| H2 | C2 | C3 | CL2 | 1.1° | 0.1° |
| C7 | N1 | C8 | HN1 | 180.0° | 179.9° |
| C7 | N1 | C8 | N2 | 0.7° | 180.0° |
| C7 | N1 | C8 | O2 | 179.6° | 0.0° |
| C8 | N1 | C7 | O1 | 1.1° | 0.1° |
| N1 | C8 | N2 | C9 | 177.7° | 173.9° |
| N1 | C8 | N2 | O2 | 178.8° | 180.0° |
| N1 | C8 | N2 | HN2 | 2.3° | 6.1° |
| HN1 | N1 | C7 | O1 | 178.9° | 180.0° |
| HN1 | N1 | C8 | N2 | 179.4° | 0.0° |
| HN1 | N1 | C8 | O2 | 0.4° | 179.9° |
| C9 | N2 | C8 | HN2 | 180.0° | 180.0° |
| N2 | C9 | C10 | C14 | 177.6° | 180.0° |
| N2 | C9 | C10 | C11 | 178.7° | 180.0° |
| N2 | C9 | C10 | H10 | 1.3° | 0.1° |
| N2 | C9 | C14 | C13 | 178.3° | 179.7° |
| N2 | C9 | C14 | CL3 | 0.7° | 0.0° |
| C9 | N2 | C8 | O2 | 1.2° | 6.1° |
| C8 | N2 | C9 | C10 | 0.1° | 24.6° |
| C8 | N2 | C9 | C14 | 177.4° | 155.4° |
| HN2 | N2 | C9 | C10 | 179.9° | 155.4° |
| HN2 | N2 | C9 | C14 | 2.5° | 24.6° |
| HN2 | N2 | C8 | O2 | 178.9° | 173.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C9 | C10 | C11 | H11 | 179.0° | 180.0° |
| C10 | C9 | C14 | C13 | 0.6° | 0.3° |
| C10 | C9 | C14 | CL3 | 178.4° | 180.0° |
| C14 | C9 | C10 | C11 | 1.2° | 0.0° |
| C14 | C9 | C10 | H10 | 178.8° | 179.9° |
| C9 | C14 | C13 | C12 | 0.2° | 0.5° |
| C9 | C14 | C13 | CL3 | 179.0° | 179.7° |
| C9 | C14 | C13 | H13 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | O3 | 177.4° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| H10 | C10 | C11 | C12 | 178.9° | 179.9° |
| H10 | C10 | C11 | H11 | 1.0° | 0.1° |
| C11 | C12 | O3 | C13 | 177.8° | 179.7° |
| C11 | C12 | O3 | C15 | 0.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.5° |
| C11 | C12 | C13 | H13 | 179.6° | 180.0° |
| H11 | C11 | C12 | O3 | 2.5° | 0.0° |
| H11 | C11 | C12 | C13 | 179.8° | 179.7° |
| C12 | O3 | C15 | C16 | 178.4° | 180.0° |
| C12 | O3 | C15 | H151 | 56.3° | 60.0° |
| C12 | O3 | C15 | H152 | 53.2° | 60.0° |
| O3 | C12 | C13 | C14 | 178.4° | 179.8° |
| O3 | C12 | C13 | H13 | 1.6° | 0.3° |
| C13 | C12 | O3 | C15 | 178.6° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 179.4° |
| C12 | C13 | C14 | CL3 | 179.2° | 179.7° |
| O3 | C15 | C16 | H151 | 125.3° | 120.0° |
| O3 | C15 | C16 | H152 | 125.3° | 120.0° |
| O3 | C15 | H151 | H152 | 118.4° | 120.0° |
| O3 | C15 | C16 | C17 | 161.0° | 180.0° |
| O3 | C15 | C16 | H161 | 35.7° | 59.9° |
| O3 | C15 | C16 | H162 | 73.8° | 60.0° |
| C16 | C15 | H151 | H152 | 118.4° | 120.0° |
| C15 | C16 | C17 | H161 | 125.3° | 120.0° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 116.6° | 119.9° |
| C15 | C16 | C17 | C18 | 71.6° | 180.0° |
| C15 | C16 | C17 | H171 | 163.1° | 60.0° |
| C15 | C16 | C17 | H172 | 53.6° | 59.9° |
| H151 | C15 | C16 | C17 | 73.7° | 60.0° |
| H151 | C15 | C16 | H161 | 161.0° | 180.0° |
| H151 | C15 | C16 | H162 | 51.5° | 60.0° |
| H152 | C15 | C16 | C17 | 35.7° | 60.0° |
| H152 | C15 | C16 | H161 | 89.5° | 60.0° |
| H152 | C15 | C16 | H162 | 161.0° | 180.0° |
| C17 | C16 | H161 | H162 | 116.6° | 120.0° |
| C16 | C17 | C18 | H171 | 125.3° | 119.9° |
| C16 | C17 | C18 | H172 | 125.3° | 120.1° |
| C16 | C17 | H171 | H172 | 117.1° | 120.0° |
| C16 | C17 | C18 | O4 | 92.2° | 180.0° |
| C16 | C17 | C18 | O5 | 88.8° | 0.0° |
| H161 | C16 | C17 | C18 | 53.7° | 60.0° |
| H161 | C16 | C17 | H171 | 71.6° | 180.0° |
| H161 | C16 | C17 | H172 | 178.9° | 60.1° |
| H162 | C16 | C17 | C18 | 163.1° | 60.0° |
| H162 | C16 | C17 | H171 | 37.8° | 60.0° |
| H162 | C16 | C17 | H172 | 71.6° | 180.0° |
| C18 | C17 | H171 | H172 | 117.1° | 120.0° |
| C17 | C18 | O4 | O5 | 178.8° | 180.0° |
| C17 | C18 | O4 | HO4 | 180.0° | 180.0° |
| H171 | C17 | C18 | O4 | 142.5° | 60.1° |
| H171 | C17 | C18 | O5 | 36.4° | 120.0° |
| H172 | C17 | C18 | O4 | 33.1° | 59.9° |
| H172 | C17 | C18 | O5 | 145.9° | 120.0° |
| H13 | C13 | C14 | CL3 | 0.8° | 0.3° |
| O5 | C18 | O4 | HO4 | 1.2° | 0.0° |
