B7H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C3 | sing | 1.43Å | 1.42Å | |
| C20 | N21 | trip | 1.14Å | 1.16Å | |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.37Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.45Å | |
| C9 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
| C9 | C17 | sing | 1.51Å | 1.52Å | |
| C2 | C6 | doub | 1.36Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C10 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | N14 | sing | 1.40Å | 1.38Å | |
| C11 | F13 | sing | 1.35Å | 1.36Å | |
| C6 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C15 | N14 | sing | 1.34Å | 1.39Å | |
| C15 | O16 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| N5 | N4 | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C20 | N21 | 179.2° | 180.0° |
| C20 | C3 | C2 | 129.4° | 125.9° |
| C20 | C3 | N4 | 123.9° | 125.9° |
| C7 | C8 | C9 | 118.5° | 119.9° |
| C8 | C7 | C12 | 119.7° | 119.5° |
| C8 | C7 | C6 | 121.7° | 120.2° |
| C7 | C8 | H8 | 120.8° | 120.1° |
| C8 | C9 | C10 | 120.1° | 120.9° |
| C8 | C9 | C17 | 130.5° | 132.7° |
| C9 | C8 | H8 | 120.8° | 120.1° |
| C7 | C12 | C11 | 121.9° | 120.2° |
| C12 | C7 | C6 | 118.5° | 120.2° |
| C7 | C12 | H12 | 119.1° | 119.9° |
| C12 | C11 | C10 | 117.0° | 120.3° |
| C12 | C11 | F13 | 123.5° | 119.8° |
| C11 | C12 | H12 | 119.1° | 119.9° |
| C2 | C3 | N4 | 106.7° | 108.3° |
| C3 | C2 | C6 | 105.4° | 107.7° |
| C3 | C2 | C1 | 127.1° | 126.1° |
| C3 | N4 | N5 | 111.9° | 108.4° |
| C7 | C6 | C2 | 130.4° | 126.2° |
| C7 | C6 | N5 | 119.1° | 126.2° |
| C10 | C9 | C17 | 109.4° | 106.4° |
| C9 | C10 | C11 | 122.9° | 119.2° |
| C9 | C10 | N14 | 110.9° | 110.2° |
| C9 | C17 | C15 | 101.2° | 104.0° |
| C9 | C17 | C18 | 110.1° | 110.5° |
| C9 | C17 | C19 | 112.9° | 110.5° |
| C6 | C2 | C1 | 127.5° | 126.1° |
| C2 | C6 | N5 | 110.5° | 107.6° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.4° | 109.4° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C11 | C10 | N14 | 126.2° | 130.7° |
| C10 | C11 | F13 | 119.5° | 119.9° |
| C10 | N14 | C15 | 110.2° | 112.2° |
| C10 | N14 | H14 | 124.9° | 123.9° |
| C6 | N5 | N4 | 105.5° | 108.0° |
| C6 | N5 | H5 | 127.2° | 126.0° |
| C17 | C15 | N14 | 108.2° | 107.2° |
| C17 | C15 | O16 | 123.4° | 126.4° |
| C15 | C17 | C18 | 108.2° | 110.5° |
| C15 | C17 | C19 | 111.8° | 110.5° |
| N14 | C15 | O16 | 128.4° | 126.4° |
| C15 | N14 | H14 | 124.9° | 123.9° |
| C18 | C17 | C19 | 112.0° | 110.5° |
| C17 | C18 | H181 | 109.5° | 109.4° |
| C17 | C18 | H182 | 109.4° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| C17 | C19 | H191 | 109.5° | 109.5° |
| C17 | C19 | H192 | 109.5° | 109.5° |
| C17 | C19 | H193 | 109.5° | 109.4° |
| N4 | N5 | H5 | 127.2° | 126.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C3 | C2 | N4 | 178.7° | 179.7° |
| C20 | C3 | C2 | C6 | 180.0° | 180.0° |
| C20 | C3 | C2 | C1 | 0.9° | 0.1° |
| C20 | C3 | N4 | N5 | 179.9° | 179.9° |
| N21 | C20 | C3 | C2 | 175.6° | 166.9° |
| N21 | C20 | C3 | N4 | 5.9° | 13.5° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C8 | C7 | C12 | C6 | 176.2° | 179.9° |
| C8 | C7 | C12 | C11 | 0.1° | 0.1° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C7 | C8 | C9 | C17 | 179.7° | 180.0° |
| C8 | C7 | C6 | C2 | 29.8° | 135.0° |
| C8 | C7 | C6 | N5 | 149.2° | 45.0° |
| C8 | C7 | C12 | H12 | 179.9° | 180.0° |
| C9 | C8 | C7 | C12 | 0.1° | 0.0° |
| C9 | C8 | C7 | C6 | 176.0° | 180.0° |
| C8 | C9 | C10 | C17 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 1.3° | 0.0° |
| C8 | C9 | C10 | N14 | 179.7° | 180.0° |
| C8 | C9 | C17 | C15 | 178.3° | 180.0° |
| C8 | C9 | C17 | C18 | 67.4° | 61.4° |
| C8 | C9 | C17 | C19 | 58.6° | 61.3° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C7 | C6 | C2 | 154.1° | 45.1° |
| C7 | C12 | C11 | C10 | 0.8° | 0.1° |
| C7 | C12 | C11 | F13 | 179.1° | 180.0° |
| C12 | C7 | C6 | N5 | 26.9° | 135.0° |
| C12 | C7 | C8 | H8 | 179.9° | 179.8° |
| C11 | C12 | C7 | C6 | 176.3° | 180.0° |
| C12 | C11 | C10 | C9 | 1.4° | 0.0° |
| C12 | C11 | C10 | F13 | 178.3° | 180.0° |
| C12 | C11 | C10 | N14 | 179.7° | 180.0° |
| C3 | C2 | C6 | C7 | 179.8° | 180.0° |
| C3 | C2 | C6 | C1 | 179.1° | 180.0° |
| C3 | C2 | C6 | N5 | 1.1° | 0.0° |
| C2 | C3 | N4 | N5 | 1.1° | 0.4° |
| C3 | C2 | C1 | H11C | 89.5° | 90.0° |
| C3 | C2 | C1 | H12C | 150.5° | 150.0° |
| C3 | C2 | C1 | H13C | 30.5° | 30.0° |
| N4 | C3 | C2 | C6 | 1.3° | 0.3° |
| N4 | C3 | C2 | C1 | 179.6° | 179.7° |
| C3 | N4 | N5 | C6 | 0.4° | 0.4° |
| C3 | N4 | N5 | H5 | 179.6° | 179.7° |
| C7 | C6 | C2 | N5 | 179.1° | 180.0° |
| C7 | C6 | C2 | C1 | 0.7° | 0.0° |
| C7 | C6 | N5 | N4 | 179.6° | 179.8° |
| C6 | C7 | C8 | H8 | 4.0° | 0.3° |
| C6 | C7 | C12 | H12 | 3.7° | 0.1° |
| C7 | C6 | N5 | H5 | 0.3° | 0.1° |
| C9 | C10 | C11 | N14 | 178.8° | 180.0° |
| C9 | C10 | C11 | F13 | 179.8° | 180.0° |
| C10 | C9 | C17 | C15 | 1.5° | 0.0° |
| C9 | C10 | N14 | C15 | 1.5° | 0.0° |
| C10 | C9 | C17 | C18 | 112.8° | 118.6° |
| C10 | C9 | C17 | C19 | 121.2° | 118.7° |
| C10 | C9 | C8 | H8 | 179.5° | 179.8° |
| C9 | C10 | N14 | H14 | 178.5° | 179.9° |
| C17 | C9 | C10 | C11 | 178.9° | 180.0° |
| C17 | C9 | C10 | N14 | 0.1° | 0.0° |
| C9 | C17 | C15 | C18 | 115.8° | 118.7° |
| C9 | C17 | C15 | C19 | 120.4° | 118.6° |
| C9 | C17 | C15 | N14 | 2.4° | 0.0° |
| C9 | C17 | C15 | O16 | 176.1° | 180.0° |
| C9 | C17 | C18 | C19 | 126.6° | 122.7° |
| C17 | C9 | C8 | H8 | 0.3° | 0.2° |
| C9 | C17 | C18 | H181 | 180.0° | 60.0° |
| C9 | C17 | C18 | H182 | 60.0° | 180.0° |
| C9 | C17 | C18 | H183 | 60.0° | 60.0° |
| C9 | C17 | C19 | H191 | 180.0° | 60.0° |
| C9 | C17 | C19 | H192 | 60.0° | 179.9° |
| C9 | C17 | C19 | H193 | 60.0° | 60.0° |
| C2 | C6 | N5 | N4 | 0.4° | 0.2° |
| C6 | C2 | C1 | H11C | 89.4° | 90.0° |
| C6 | C2 | C1 | H12C | 30.6° | 30.0° |
| C6 | C2 | C1 | H13C | 150.5° | 150.0° |
| C2 | C6 | N5 | H5 | 179.5° | 179.9° |
| C1 | C2 | C6 | N5 | 179.8° | 180.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C11 | C10 | N14 | C15 | 179.5° | 179.9° |
| C10 | C11 | C12 | H12 | 179.2° | 180.0° |
| C11 | C10 | N14 | H14 | 0.5° | 0.0° |
| N14 | C10 | C11 | F13 | 1.4° | 0.1° |
| C10 | N14 | C15 | C17 | 2.5° | 0.0° |
| C10 | N14 | C15 | H14 | 180.0° | 179.9° |
| C10 | N14 | C15 | O16 | 175.9° | 180.0° |
| F13 | C11 | C12 | H12 | 0.9° | 0.0° |
| C6 | N5 | N4 | H5 | 180.0° | 179.8° |
| C17 | C15 | N14 | O16 | 178.4° | 180.0° |
| C15 | C17 | C18 | C19 | 123.6° | 122.7° |
| C17 | C15 | N14 | H14 | 177.5° | 179.9° |
| C15 | C17 | C18 | H181 | 70.2° | 54.7° |
| C15 | C17 | C18 | H182 | 169.8° | 65.3° |
| C15 | C17 | C18 | H183 | 49.8° | 174.6° |
| C15 | C17 | C19 | H191 | 66.6° | 174.6° |
| C15 | C17 | C19 | H192 | 53.4° | 65.3° |
| C15 | C17 | C19 | H193 | 173.4° | 54.6° |
| N14 | C15 | C17 | C18 | 113.4° | 118.6° |
| N14 | C15 | C17 | C19 | 122.8° | 118.7° |
| O16 | C15 | C17 | C18 | 68.1° | 61.4° |
| O16 | C15 | C17 | C19 | 55.7° | 61.3° |
| O16 | C15 | N14 | H14 | 4.1° | 0.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 119.9° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | C17 | C19 | H191 | 54.9° | 62.7° |
| C18 | C17 | C19 | H192 | 174.9° | 57.4° |
| C18 | C17 | C19 | H193 | 65.0° | 177.3° |
| C19 | C17 | C18 | H181 | 53.5° | 177.4° |
| C19 | C17 | C18 | H182 | 66.6° | 57.4° |
| C19 | C17 | C18 | H183 | 173.4° | 62.7° |
| C17 | C19 | H191 | H192 | 120.0° | 120.1° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 119.9° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.1° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
