5BN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N22 | C21 | sing | 1.47Å | 1.47Å | |
| N22 | H221 | sing | 1.01Å | 1.02Å | |
| N22 | H222 | sing | 1.01Å | 1.02Å | |
| C21 | C20 | sing | 1.53Å | 1.56Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C20 | N19 | sing | 1.47Å | 1.50Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| N19 | C7 | sing | 1.39Å | 1.45Å | |
| N19 | H19 | sing | 0.97Å | 1.02Å | |
| C7 | C8 | doub | 1.39Å | 1.44Å | Aromatic |
| C7 | C4 | sing | 1.41Å | 1.46Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.49Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C14 | sing | 1.47Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.46Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.43Å | Aromatic |
| C14 | N18 | sing | 1.37Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | N18 | sing | 1.36Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| N18 | H18 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | sing | 1.46Å | 1.51Å | |
| C10 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | O13 | doub | 1.22Å | 1.22Å | |
| C11 | N12 | sing | 1.36Å | 1.42Å | |
| N12 | C6 | sing | 1.39Å | 1.41Å | |
| N12 | H12 | sing | 0.97Å | 1.02Å | |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | F | sing | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N22 | H221 | 111.2° | 106.7° |
| C21 | N22 | H222 | 112.4° | 106.7° |
| N22 | C21 | C20 | 112.4° | 109.5° |
| N22 | C21 | H211 | 111.1° | 109.5° |
| N22 | C21 | H212 | 111.1° | 109.5° |
| H221 | N22 | H222 | 111.1° | 106.8° |
| C20 | C21 | H211 | 111.1° | 109.5° |
| C20 | C21 | H212 | 111.2° | 109.5° |
| C21 | C20 | N19 | 116.5° | 109.5° |
| C21 | C20 | H201 | 109.7° | 109.5° |
| C21 | C20 | H202 | 109.7° | 109.5° |
| H211 | C21 | H212 | 99.2° | 109.5° |
| N19 | C20 | H201 | 109.7° | 109.4° |
| N19 | C20 | H202 | 109.7° | 109.5° |
| C20 | N19 | C7 | 127.5° | 120.0° |
| C20 | N19 | H19 | 105.9° | 120.0° |
| H201 | C20 | H202 | 100.5° | 109.4° |
| C7 | N19 | H19 | 105.9° | 120.0° |
| N19 | C7 | C8 | 116.4° | 120.5° |
| N19 | C7 | C4 | 125.5° | 120.5° |
| C8 | C7 | C4 | 118.1° | 119.0° |
| C7 | C8 | C9 | 125.6° | 122.6° |
| C7 | C8 | H8 | 115.3° | 118.7° |
| C7 | C4 | C3 | 129.2° | 125.4° |
| C7 | C4 | C5 | 115.3° | 117.5° |
| C9 | C8 | H8 | 119.1° | 118.7° |
| C8 | C9 | C14 | 118.9° | 120.2° |
| C8 | C9 | C10 | 113.6° | 119.6° |
| C14 | C9 | C10 | 127.4° | 120.2° |
| C9 | C14 | C15 | 128.1° | 126.1° |
| C9 | C14 | N18 | 127.4° | 126.1° |
| C9 | C10 | C11 | 132.8° | 138.7° |
| C9 | C10 | C5 | 120.1° | 116.9° |
| C15 | C14 | N18 | 104.5° | 107.8° |
| C14 | C15 | C16 | 108.9° | 107.3° |
| C14 | C15 | H15 | 126.3° | 126.3° |
| C14 | N18 | C17 | 112.3° | 108.6° |
| C14 | N18 | H18 | 122.9° | 125.7° |
| C16 | C15 | H15 | 124.9° | 126.4° |
| C15 | C16 | C17 | 106.9° | 107.7° |
| C15 | C16 | H16 | 127.3° | 126.1° |
| C17 | C16 | H16 | 125.8° | 126.1° |
| C16 | C17 | N18 | 107.4° | 108.6° |
| C16 | C17 | H17 | 126.2° | 125.7° |
| N18 | C17 | H17 | 126.4° | 125.7° |
| C17 | N18 | H18 | 124.8° | 125.7° |
| C11 | C10 | C5 | 107.2° | 104.4° |
| C10 | C11 | O13 | 128.9° | 125.9° |
| C10 | C11 | N12 | 106.6° | 108.2° |
| C10 | C5 | C6 | 108.2° | 110.4° |
| C10 | C5 | C4 | 127.4° | 124.4° |
| O13 | C11 | N12 | 124.5° | 126.0° |
| C11 | N12 | C6 | 108.2° | 110.3° |
| C11 | N12 | H12 | 126.2° | 124.8° |
| C6 | N12 | H12 | 125.6° | 124.9° |
| N12 | C6 | C1 | 131.7° | 136.9° |
| N12 | C6 | C5 | 109.8° | 106.8° |
| C1 | C6 | C5 | 118.4° | 116.4° |
| C6 | C1 | C2 | 119.1° | 120.0° |
| C6 | C1 | H1 | 119.1° | 120.1° |
| C6 | C5 | C4 | 124.4° | 125.2° |
| C2 | C1 | H1 | 121.8° | 120.0° |
| C1 | C2 | C3 | 123.1° | 123.0° |
| C1 | C2 | H2 | 119.2° | 118.5° |
| C3 | C2 | H2 | 117.7° | 118.5° |
| C2 | C3 | F | 118.2° | 120.7° |
| C2 | C3 | C4 | 119.3° | 118.4° |
| F | C3 | C4 | 122.5° | 120.8° |
| C3 | C4 | C5 | 115.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N22 | H221 | H222 | 126.0° | 113.8° |
| N22 | C21 | C20 | H211 | 125.3° | 120.0° |
| N22 | C21 | C20 | H212 | 125.3° | 120.0° |
| N22 | C21 | H211 | H212 | 117.0° | 120.0° |
| N22 | C21 | C20 | N19 | 41.8° | 180.0° |
| N22 | C21 | C20 | H201 | 167.1° | 60.0° |
| N22 | C21 | C20 | H202 | 83.5° | 59.9° |
| H221 | N22 | C21 | C20 | 54.7° | 180.0° |
| H221 | N22 | C21 | H211 | 70.5° | 60.0° |
| H221 | N22 | C21 | H212 | 180.0° | 60.0° |
| H222 | N22 | C21 | C20 | 180.0° | 66.2° |
| H222 | N22 | C21 | H211 | 54.7° | 53.9° |
| H222 | N22 | C21 | H212 | 54.7° | 173.8° |
| C20 | C21 | H211 | H212 | 117.0° | 120.0° |
| C21 | C20 | N19 | H201 | 125.3° | 120.0° |
| C21 | C20 | N19 | H202 | 125.3° | 120.1° |
| C21 | C20 | H201 | H202 | 115.5° | 120.0° |
| C21 | C20 | N19 | C7 | 152.1° | 179.9° |
| C21 | C20 | N19 | H19 | 26.9° | 0.0° |
| H211 | C21 | C20 | N19 | 83.5° | 60.0° |
| H211 | C21 | C20 | H201 | 41.8° | 180.0° |
| H211 | C21 | C20 | H202 | 151.3° | 60.1° |
| H212 | C21 | C20 | N19 | 167.1° | 60.0° |
| H212 | C21 | C20 | H201 | 67.7° | 60.0° |
| H212 | C21 | C20 | H202 | 41.8° | 180.0° |
| N19 | C20 | H201 | H202 | 115.5° | 120.0° |
| C20 | N19 | C7 | H19 | 125.2° | 179.9° |
| C20 | N19 | C7 | C8 | 9.4° | 0.1° |
| C20 | N19 | C7 | C4 | 171.3° | 179.7° |
| H201 | C20 | N19 | C7 | 82.6° | 60.0° |
| H201 | C20 | N19 | H19 | 152.1° | 120.0° |
| H202 | C20 | N19 | C7 | 26.9° | 60.0° |
| H202 | C20 | N19 | H19 | 98.4° | 120.1° |
| N19 | C7 | C8 | C4 | 179.4° | 179.7° |
| N19 | C7 | C8 | C9 | 179.8° | 180.0° |
| N19 | C7 | C8 | H8 | 0.2° | 0.1° |
| N19 | C7 | C4 | C3 | 0.1° | 0.5° |
| N19 | C7 | C4 | C5 | 179.9° | 179.8° |
| H19 | N19 | C7 | C8 | 115.8° | 180.0° |
| H19 | N19 | C7 | C4 | 63.5° | 0.4° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C14 | 179.4° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C4 | C3 | 179.3° | 179.9° |
| C8 | C7 | C4 | C5 | 0.6° | 0.6° |
| C4 | C7 | C8 | C9 | 0.4° | 0.3° |
| C4 | C7 | C8 | H8 | 179.6° | 179.7° |
| C7 | C4 | C5 | C10 | 0.3° | 0.5° |
| C7 | C4 | C5 | C6 | 179.9° | 179.8° |
| C7 | C4 | C3 | C2 | 179.7° | 179.7° |
| C7 | C4 | C3 | F | 0.2° | 0.5° |
| C7 | C4 | C3 | C5 | 179.8° | 179.3° |
| C8 | C9 | C14 | C10 | 179.4° | 179.9° |
| C8 | C9 | C14 | C15 | 0.1° | 140.3° |
| C8 | C9 | C14 | N18 | 179.6° | 40.0° |
| C8 | C9 | C10 | C11 | 179.6° | 180.0° |
| C8 | C9 | C10 | C5 | 0.4° | 0.2° |
| H8 | C8 | C9 | C14 | 0.7° | 0.0° |
| H8 | C8 | C9 | C10 | 179.8° | 179.9° |
| C9 | C14 | C15 | N18 | 179.8° | 179.7° |
| C9 | C14 | C15 | C16 | 179.7° | 179.9° |
| C9 | C14 | C15 | H15 | 0.3° | 0.2° |
| C9 | C14 | N18 | C17 | 179.7° | 180.0° |
| C9 | C14 | N18 | H18 | 0.3° | 0.0° |
| C14 | C9 | C10 | C11 | 0.9° | 0.1° |
| C14 | C9 | C10 | C5 | 179.0° | 179.9° |
| C10 | C9 | C14 | C15 | 179.5° | 39.6° |
| C10 | C9 | C14 | N18 | 0.2° | 140.1° |
| C9 | C10 | C11 | C5 | 179.9° | 179.9° |
| C9 | C10 | C11 | O13 | 0.2° | 0.1° |
| C9 | C10 | C11 | N12 | 179.6° | 179.8° |
| C9 | C10 | C5 | C6 | 179.4° | 179.9° |
| C9 | C10 | C5 | C4 | 0.2° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.0° | 0.3° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| C15 | C14 | N18 | C17 | 0.1° | 0.2° |
| C15 | C14 | N18 | H18 | 179.9° | 179.8° |
| N18 | C14 | C15 | C16 | 0.1° | 0.3° |
| N18 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | N18 | C17 | C16 | 0.1° | 0.0° |
| C14 | N18 | C17 | H18 | 180.0° | 180.0° |
| C14 | N18 | C17 | H17 | 179.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | N18 | 0.0° | 0.2° |
| C15 | C16 | C17 | H17 | 180.0° | 179.8° |
| H15 | C15 | C16 | C17 | 180.0° | 179.9° |
| H15 | C15 | C16 | H16 | 0.0° | 0.2° |
| C16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C16 | C17 | N18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C17 | N18 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H17 | C17 | N18 | H18 | 0.1° | 0.1° |
| C10 | C11 | O13 | N12 | 179.7° | 179.9° |
| C10 | C11 | N12 | C6 | 0.1° | 0.1° |
| C10 | C11 | N12 | H12 | 180.0° | 179.9° |
| C11 | C10 | C5 | C6 | 0.5° | 0.0° |
| C11 | C10 | C5 | C4 | 179.8° | 179.8° |
| C5 | C10 | C11 | O13 | 179.9° | 180.0° |
| C5 | C10 | C11 | N12 | 0.4° | 0.0° |
| C10 | C5 | C6 | N12 | 0.5° | 0.0° |
| C10 | C5 | C6 | C1 | 179.5° | 179.9° |
| C10 | C5 | C6 | C4 | 179.7° | 179.8° |
| C10 | C5 | C4 | C3 | 179.6° | 179.8° |
| O13 | C11 | N12 | C6 | 179.9° | 180.0° |
| O13 | C11 | N12 | H12 | 0.2° | 0.2° |
| C11 | N12 | C6 | H12 | 180.0° | 179.9° |
| C11 | N12 | C6 | C1 | 179.7° | 179.9° |
| C11 | N12 | C6 | C5 | 0.3° | 0.1° |
| N12 | C6 | C1 | C5 | 179.9° | 179.8° |
| N12 | C6 | C1 | C2 | 179.9° | 179.9° |
| N12 | C6 | C1 | H1 | 0.1° | 0.1° |
| N12 | C6 | C5 | C4 | 179.8° | 179.7° |
| H12 | N12 | C6 | C1 | 0.3° | 0.2° |
| H12 | N12 | C6 | C5 | 179.7° | 179.9° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C5 | C6 | C1 | H1 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.4° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | F | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.2° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| C2 | C3 | F | C4 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.4° |
| H2 | C2 | C3 | F | 0.0° | 0.0° |
| H2 | C2 | C3 | C4 | 179.8° | 179.8° |
| F | C3 | C4 | C5 | 180.0° | 179.8° |
