B5B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C23 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C06 | sing | 1.48Å | 1.52Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | C04 | sing | 1.53Å | 1.55Å | |
| C06 | C05 | doub | 1.36Å | 1.37Å | Aromatic |
| C06 | N07 | sing | 1.35Å | 1.31Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C05 | N09 | sing | 1.37Å | 1.32Å | Aromatic |
| N07 | C08 | doub | 1.30Å | 1.32Å | Aromatic |
| N09 | C08 | sing | 1.35Å | 1.35Å | Aromatic |
| N09 | C10 | sing | 1.46Å | 1.44Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | N13 | sing | 1.47Å | 1.44Å | |
| N13 | C14 | sing | 1.37Å | 1.29Å | Aromatic |
| N13 | C17 | sing | 1.35Å | 1.35Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.35Å | Aromatic |
| C17 | N16 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | N16 | sing | 1.34Å | 1.31Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.09Å | 1.10Å | |
| C04 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 117.5° | 120.2° |
| C21 | C20 | C19 | 121.3° | 120.2° |
| C21 | C20 | H5 | 119.4° | 120.0° |
| C20 | C21 | H6 | 121.2° | 119.9° |
| C21 | C22 | C23 | 120.7° | 120.2° |
| C22 | C21 | H6 | 121.2° | 119.9° |
| C21 | C22 | H7 | 119.6° | 119.9° |
| C20 | C19 | C18 | 122.3° | 119.8° |
| C19 | C20 | H5 | 119.3° | 119.9° |
| C20 | C19 | H23 | 118.9° | 120.1° |
| C22 | C23 | C18 | 120.9° | 119.9° |
| C23 | C22 | H7 | 119.6° | 119.9° |
| C22 | C23 | H24 | 119.5° | 120.1° |
| C19 | C18 | C23 | 117.2° | 119.8° |
| C19 | C18 | C06 | 123.3° | 120.1° |
| C18 | C19 | H23 | 118.8° | 120.1° |
| C01 | C02 | C03 | 109.7° | 109.5° |
| C01 | C02 | C04 | 115.1° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.4° | 109.5° |
| C01 | C02 | H11 | 106.3° | 109.4° |
| C23 | C18 | C06 | 119.5° | 120.1° |
| C18 | C23 | H24 | 119.6° | 120.1° |
| C18 | C06 | C05 | 128.6° | 126.1° |
| C18 | C06 | N07 | 122.4° | 126.1° |
| C03 | C02 | C04 | 113.0° | 109.5° |
| C03 | C02 | H11 | 106.0° | 109.5° |
| C02 | C03 | H12 | 109.5° | 109.5° |
| C02 | C03 | H13 | 109.5° | 109.5° |
| C02 | C03 | H14 | 109.5° | 109.5° |
| C02 | C04 | C05 | 113.3° | 109.5° |
| C04 | C02 | H11 | 106.0° | 109.5° |
| C02 | C04 | H15 | 108.5° | 109.5° |
| C02 | C04 | H16 | 108.5° | 109.5° |
| C05 | C06 | N07 | 108.9° | 107.7° |
| C06 | C05 | C04 | 129.8° | 126.7° |
| C06 | C05 | N09 | 106.4° | 106.7° |
| C06 | N07 | C08 | 107.9° | 109.2° |
| C04 | C05 | N09 | 123.7° | 126.7° |
| C05 | C04 | H15 | 108.5° | 109.5° |
| C05 | C04 | H16 | 108.5° | 109.5° |
| C05 | N09 | C08 | 108.2° | 107.4° |
| C05 | N09 | C10 | 128.4° | 126.3° |
| N07 | C08 | N09 | 108.6° | 109.0° |
| N07 | C08 | H17 | 125.7° | 125.5° |
| C08 | N09 | C10 | 123.4° | 126.3° |
| N09 | C08 | H17 | 125.7° | 125.5° |
| N09 | C10 | C11 | 109.2° | 109.5° |
| N09 | C10 | H1 | 109.5° | 109.5° |
| N09 | C10 | H2 | 109.5° | 109.5° |
| C10 | C11 | C12 | 113.5° | 109.5° |
| C11 | C10 | H1 | 109.5° | 109.4° |
| C11 | C10 | H2 | 109.5° | 109.5° |
| C10 | C11 | H18 | 108.5° | 109.5° |
| C10 | C11 | H19 | 108.5° | 109.4° |
| C11 | C12 | N13 | 111.6° | 109.4° |
| C12 | C11 | H18 | 108.4° | 109.5° |
| C12 | C11 | H19 | 108.5° | 109.5° |
| C11 | C12 | H20 | 108.9° | 109.5° |
| C11 | C12 | H21 | 108.9° | 109.5° |
| C12 | N13 | C14 | 127.0° | 126.4° |
| C12 | N13 | C17 | 124.7° | 126.4° |
| N13 | C12 | H20 | 108.9° | 109.4° |
| N13 | C12 | H21 | 108.9° | 109.5° |
| C14 | N13 | C17 | 108.3° | 107.2° |
| N13 | C14 | C15 | 104.4° | 106.8° |
| N13 | C14 | H22 | 127.8° | 126.6° |
| N13 | C17 | N16 | 111.1° | 108.7° |
| N13 | C17 | H4 | 124.5° | 125.7° |
| C14 | C15 | N16 | 114.3° | 108.0° |
| C14 | C15 | H3 | 122.9° | 126.0° |
| C15 | C14 | H22 | 127.8° | 126.6° |
| C17 | N16 | C15 | 101.9° | 109.2° |
| N16 | C17 | H4 | 124.4° | 125.6° |
| N16 | C15 | H3 | 122.9° | 125.9° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H12 | C03 | H13 | 109.5° | 109.4° |
| H12 | C03 | H14 | 109.5° | 109.5° |
| H13 | C03 | H14 | 109.5° | 109.4° |
| H15 | C04 | H16 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H6 | 180.0° | 179.9° |
| C21 | C20 | C19 | H5 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 1.9° | 0.0° |
| C21 | C20 | C19 | C18 | 0.6° | 0.3° |
| C20 | C21 | C22 | H7 | 178.1° | 180.0° |
| C21 | C20 | C19 | H23 | 179.3° | 179.6° |
| C22 | C21 | C20 | C19 | 1.8° | 0.0° |
| C21 | C22 | C23 | H7 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 1.0° | 0.3° |
| C22 | C21 | C20 | H5 | 178.3° | 179.7° |
| C21 | C22 | C23 | H24 | 179.0° | 180.0° |
| C20 | C19 | C18 | H23 | 180.0° | 179.9° |
| C20 | C19 | C18 | C23 | 0.4° | 0.5° |
| C20 | C19 | C18 | C06 | 178.8° | 180.0° |
| C19 | C20 | C21 | H6 | 178.3° | 179.9° |
| C22 | C23 | C18 | C19 | 0.2° | 0.5° |
| C22 | C23 | C18 | H24 | 180.0° | 179.7° |
| C22 | C23 | C18 | C06 | 178.7° | 180.0° |
| C23 | C22 | C21 | H6 | 178.1° | 180.0° |
| C19 | C18 | C23 | C06 | 178.5° | 179.5° |
| C19 | C18 | C06 | C05 | 18.4° | 136.7° |
| C19 | C18 | C06 | N07 | 162.8° | 43.3° |
| C18 | C19 | C20 | H5 | 179.4° | 180.0° |
| C19 | C18 | C23 | H24 | 179.8° | 179.8° |
| C01 | C02 | C03 | C04 | 129.9° | 120.0° |
| C01 | C02 | C03 | H11 | 114.4° | 120.0° |
| C01 | C02 | C04 | H11 | 117.2° | 120.0° |
| C01 | C02 | C04 | C05 | 53.6° | 175.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | C03 | H12 | 180.0° | 180.0° |
| C01 | C02 | C03 | H13 | 60.0° | 60.0° |
| C01 | C02 | C03 | H14 | 60.0° | 60.0° |
| C01 | C02 | C04 | H15 | 67.0° | 65.0° |
| C01 | C02 | C04 | H16 | 174.1° | 55.0° |
| C23 | C18 | C06 | C05 | 159.9° | 43.8° |
| C23 | C18 | C06 | N07 | 18.9° | 136.1° |
| C18 | C23 | C22 | H7 | 179.0° | 179.7° |
| C23 | C18 | C19 | H23 | 179.6° | 179.4° |
| C18 | C06 | C05 | N07 | 178.9° | 179.9° |
| C18 | C06 | C05 | C04 | 1.7° | 0.1° |
| C18 | C06 | C05 | N09 | 179.2° | 179.8° |
| C18 | C06 | N07 | C08 | 179.0° | 179.9° |
| C06 | C18 | C19 | H23 | 1.3° | 0.1° |
| C06 | C18 | C23 | H24 | 1.3° | 0.3° |
| C03 | C02 | C04 | H11 | 115.7° | 120.0° |
| C03 | C02 | C04 | C05 | 179.3° | 65.0° |
| C03 | C02 | C01 | H8 | 180.0° | 60.0° |
| C03 | C02 | C01 | H9 | 60.0° | 60.0° |
| C03 | C02 | C01 | H10 | 60.0° | 180.0° |
| C02 | C03 | H12 | H13 | 120.0° | 120.0° |
| C02 | C03 | H12 | H14 | 120.0° | 120.1° |
| C02 | C03 | H13 | H14 | 120.0° | 120.0° |
| C03 | C02 | C04 | H15 | 60.1° | 55.0° |
| C03 | C02 | C04 | H16 | 58.8° | 175.0° |
| C02 | C04 | C05 | C06 | 106.7° | 83.8° |
| C02 | C04 | C05 | H15 | 120.6° | 120.0° |
| C02 | C04 | C05 | H16 | 120.5° | 120.0° |
| C02 | C04 | C05 | N09 | 72.2° | 95.8° |
| C04 | C02 | C01 | H8 | 51.3° | 60.0° |
| C04 | C02 | C01 | H9 | 171.3° | 180.0° |
| C04 | C02 | C01 | H10 | 68.7° | 60.0° |
| C04 | C02 | C03 | H12 | 50.1° | 60.0° |
| C04 | C02 | C03 | H13 | 69.9° | 180.0° |
| C04 | C02 | C03 | H14 | 170.1° | 60.0° |
| C02 | C04 | H15 | H16 | 118.3° | 119.9° |
| C06 | C05 | C04 | N09 | 178.9° | 179.6° |
| C05 | C06 | N07 | C08 | 0.0° | 0.0° |
| C06 | C05 | N09 | C08 | 0.4° | 0.4° |
| C06 | C05 | N09 | C10 | 178.7° | 179.7° |
| C06 | C05 | C04 | H15 | 13.9° | 156.1° |
| C06 | C05 | C04 | H16 | 132.8° | 36.2° |
| N07 | C06 | C05 | C04 | 179.3° | 179.9° |
| N07 | C06 | C05 | N09 | 0.3° | 0.3° |
| C06 | N07 | C08 | N09 | 0.3° | 0.3° |
| C06 | N07 | C08 | H17 | 179.7° | 180.0° |
| C04 | C05 | N09 | C08 | 179.6° | 179.9° |
| C04 | C05 | N09 | C10 | 0.4° | 0.1° |
| C05 | C04 | C02 | H11 | 63.6° | 55.0° |
| C05 | C04 | H15 | H16 | 118.3° | 120.0° |
| C05 | N09 | C08 | N07 | 0.4° | 0.4° |
| C05 | N09 | C08 | C10 | 179.2° | 179.8° |
| C05 | N09 | C10 | C11 | 105.8° | 84.9° |
| C05 | N09 | C10 | H1 | 134.2° | 155.0° |
| C05 | N09 | C10 | H2 | 14.1° | 35.0° |
| N09 | C05 | C04 | H15 | 167.2° | 24.2° |
| N09 | C05 | C04 | H16 | 48.3° | 144.2° |
| C05 | N09 | C08 | H17 | 179.5° | 179.9° |
| N07 | C08 | N09 | H17 | 180.0° | 179.7° |
| N07 | C08 | N09 | C10 | 178.8° | 179.7° |
| C08 | N09 | C10 | C11 | 73.2° | 94.9° |
| C08 | N09 | C10 | H1 | 46.7° | 25.1° |
| C08 | N09 | C10 | H2 | 166.8° | 145.1° |
| N09 | C10 | C11 | H1 | 119.9° | 120.0° |
| N09 | C10 | C11 | H2 | 120.0° | 120.0° |
| N09 | C10 | C11 | C12 | 80.0° | 180.0° |
| N09 | C10 | H1 | H2 | 120.1° | 120.0° |
| C10 | N09 | C08 | H17 | 1.3° | 0.0° |
| N09 | C10 | C11 | H18 | 159.4° | 60.0° |
| N09 | C10 | C11 | H19 | 40.6° | 60.0° |
| C10 | C11 | C12 | H18 | 120.6° | 120.0° |
| C10 | C11 | C12 | H19 | 120.6° | 119.9° |
| C10 | C11 | C12 | N13 | 57.2° | 180.0° |
| C11 | C10 | H1 | H2 | 120.1° | 119.9° |
| C10 | C11 | H18 | H19 | 118.2° | 120.0° |
| C10 | C11 | C12 | H20 | 177.5° | 60.0° |
| C10 | C11 | C12 | H21 | 63.1° | 60.0° |
| C11 | C12 | N13 | H20 | 120.3° | 120.0° |
| C11 | C12 | N13 | H21 | 120.3° | 120.0° |
| C11 | C12 | N13 | C14 | 124.4° | 90.1° |
| C11 | C12 | N13 | C17 | 55.9° | 90.3° |
| C12 | C11 | C10 | H1 | 40.0° | 59.9° |
| C12 | C11 | C10 | H2 | 160.1° | 60.0° |
| C12 | C11 | H18 | H19 | 118.2° | 120.0° |
| C11 | C12 | H20 | H21 | 119.1° | 120.0° |
| C12 | N13 | C14 | C17 | 179.7° | 179.7° |
| C12 | N13 | C14 | C15 | 178.5° | 180.0° |
| C12 | N13 | C17 | N16 | 179.3° | 179.9° |
| C12 | N13 | C17 | H4 | 0.7° | 0.2° |
| N13 | C12 | C11 | H18 | 63.4° | 60.0° |
| N13 | C12 | C11 | H19 | 177.8° | 60.1° |
| N13 | C12 | H20 | H21 | 119.0° | 120.0° |
| C12 | N13 | C14 | H22 | 1.5° | 0.1° |
| N13 | C14 | C15 | H22 | 180.0° | 179.9° |
| C14 | N13 | C17 | N16 | 0.5° | 0.4° |
| N13 | C14 | C15 | N16 | 1.7° | 0.1° |
| N13 | C14 | C15 | H3 | 178.2° | 179.7° |
| C14 | N13 | C17 | H4 | 179.5° | 179.9° |
| C14 | N13 | C12 | H20 | 115.3° | 30.0° |
| C14 | N13 | C12 | H21 | 4.1° | 149.9° |
| C17 | N13 | C14 | C15 | 1.2° | 0.3° |
| N13 | C17 | N16 | H4 | 180.0° | 179.7° |
| N13 | C17 | N16 | C15 | 0.6° | 0.3° |
| C17 | N13 | C12 | H20 | 64.4° | 149.7° |
| C17 | N13 | C12 | H21 | 176.2° | 29.7° |
| C17 | N13 | C14 | H22 | 178.8° | 179.8° |
| C14 | C15 | N16 | C17 | 1.4° | 0.2° |
| C14 | C15 | N16 | H3 | 180.0° | 179.8° |
| C17 | N16 | C15 | H3 | 178.6° | 179.9° |
| C15 | N16 | C17 | H4 | 179.4° | 180.0° |
| N16 | C15 | C14 | H22 | 178.3° | 180.0° |
| H1 | C10 | C11 | H18 | 80.6° | 180.0° |
| H1 | C10 | C11 | H19 | 160.6° | 60.0° |
| H2 | C10 | C11 | H18 | 39.5° | 60.0° |
| H2 | C10 | C11 | H19 | 79.3° | 180.0° |
| H3 | C15 | C14 | H22 | 1.8° | 0.2° |
| H5 | C20 | C21 | H6 | 1.7° | 0.3° |
| H5 | C20 | C19 | H23 | 0.7° | 0.1° |
| H6 | C21 | C22 | H7 | 1.9° | 0.1° |
| H7 | C22 | C23 | H24 | 1.0° | 0.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H8 | C01 | C02 | H11 | 65.8° | NaN° |
| H9 | C01 | C02 | H11 | 54.3° | 60.0° |
| H10 | C01 | C02 | H11 | 174.2° | 60.0° |
| H11 | C02 | C03 | H12 | 65.6° | 60.0° |
| H11 | C02 | C03 | H13 | 174.4° | 60.0° |
| H11 | C02 | C03 | H14 | 54.4° | 179.9° |
| H11 | C02 | C04 | H15 | 175.8° | 175.1° |
| H11 | C02 | C04 | H16 | 56.9° | 65.0° |
| H12 | C03 | H13 | H14 | 120.0° | 120.0° |
| H18 | C11 | C12 | H20 | 56.9° | 180.0° |
| H18 | C11 | C12 | H21 | 176.3° | 60.0° |
| H19 | C11 | C12 | H20 | 61.9° | 59.9° |
| H19 | C11 | C12 | H21 | 57.5° | 179.9° |
