HB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | N19 | sing | 1.37Å | 1.36Å | |
| C20 | N21 | doub | 1.29Å | 1.30Å | |
| N19 | C16 | sing | 1.46Å | 1.46Å | |
| C17 | C16 | sing | 1.54Å | 1.54Å | |
| C17 | C18 | sing | 1.55Å | 1.54Å | |
| C16 | C4 | sing | 1.51Å | 1.51Å | |
| C18 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C9 | C8 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | N15 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | N11 | sing | 1.37Å | 1.38Å | Aromatic |
| N15 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | N13 | doub | 1.33Å | 1.35Å | Aromatic |
| C14 | N13 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.08Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C16 | HC16 | sing | 1.09Å | 1.10Å | |
| C1 | HC1 | sing | 1.08Å | 1.08Å | |
| C2 | HC2 | sing | 1.08Å | 1.08Å | |
| C5 | HC5 | sing | 1.08Å | 1.08Å | |
| C10 | HC10 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C14 | HC14 | sing | 1.08Å | 1.08Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| N19 | H34 | sing | 0.97Å | 1.00Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| N21 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C20 | N21 | 129.3° | 120.0° |
| C20 | N19 | C16 | 123.0° | 120.0° |
| C20 | N19 | H34 | 118.5° | 120.0° |
| N19 | C20 | H1 | 115.4° | 120.0° |
| N21 | C20 | H1 | 115.3° | 120.0° |
| C20 | N21 | H2 | 112.0° | 120.0° |
| N19 | C16 | C17 | 114.1° | 110.4° |
| N19 | C16 | C4 | 114.2° | 110.3° |
| N19 | C16 | HC16 | 109.3° | 110.3° |
| C16 | N19 | H34 | 118.5° | 119.9° |
| C16 | C17 | C18 | 103.7° | 102.3° |
| C17 | C16 | C4 | 102.3° | 105.2° |
| C17 | C16 | HC16 | 108.1° | 110.3° |
| C16 | C17 | H17B | 110.9° | 110.8° |
| C16 | C17 | H17A | 110.9° | 110.8° |
| C17 | C18 | C3 | 102.8° | 105.1° |
| C17 | C18 | H18A | 111.1° | 110.0° |
| C17 | C18 | H18B | 111.1° | 110.7° |
| C18 | C17 | H17B | 110.9° | 111.1° |
| C18 | C17 | H17A | 110.9° | 110.7° |
| C16 | C4 | C3 | 110.0° | 109.7° |
| C16 | C4 | C5 | 129.0° | 130.3° |
| C4 | C16 | HC16 | 108.5° | 110.3° |
| C18 | C3 | C4 | 110.3° | 109.8° |
| C18 | C3 | C2 | 130.2° | 130.2° |
| C3 | C18 | H18A | 111.1° | 110.3° |
| C3 | C18 | H18B | 111.1° | 110.3° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C4 | C3 | C2 | 119.5° | 120.1° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C4 | C5 | HC5 | 119.9° | 119.9° |
| C3 | C2 | C1 | 120.0° | 120.4° |
| C3 | C2 | HC2 | 120.0° | 119.8° |
| C5 | C6 | C1 | 117.9° | 119.7° |
| C5 | C6 | C7 | 121.8° | 120.2° |
| C6 | C5 | HC5 | 119.9° | 119.9° |
| C2 | C1 | C6 | 121.5° | 119.8° |
| C2 | C1 | HC1 | 119.3° | 120.1° |
| C1 | C2 | HC2 | 120.0° | 119.8° |
| C1 | C6 | C7 | 120.3° | 120.2° |
| C6 | C1 | HC1 | 119.3° | 120.1° |
| C6 | C7 | C8 | 123.9° | 120.9° |
| C6 | C7 | N15 | 115.7° | 120.9° |
| C8 | C9 | C10 | 106.7° | 106.8° |
| C9 | C8 | C7 | 138.2° | 135.2° |
| C9 | C8 | C12 | 106.5° | 106.2° |
| C8 | C9 | HC9 | 126.6° | 126.6° |
| C9 | C10 | N11 | 110.4° | 109.9° |
| C10 | C9 | HC9 | 126.7° | 126.6° |
| C9 | C10 | HC10 | 124.8° | 125.0° |
| C8 | C7 | N15 | 120.4° | 118.3° |
| C7 | C8 | C12 | 115.2° | 118.6° |
| C7 | N15 | C14 | 117.6° | 121.0° |
| C8 | C12 | N11 | 108.4° | 107.1° |
| C8 | C12 | N13 | 124.9° | 118.5° |
| C10 | N11 | C12 | 108.0° | 110.0° |
| N11 | C10 | HC10 | 124.8° | 125.1° |
| C10 | N11 | HN11 | 126.0° | 125.0° |
| N15 | C14 | N13 | 128.4° | 122.8° |
| N15 | C14 | HC14 | 115.8° | 118.6° |
| N11 | C12 | N13 | 126.6° | 134.4° |
| C12 | N11 | HN11 | 126.0° | 125.0° |
| C12 | N13 | C14 | 113.4° | 120.8° |
| N13 | C14 | HC14 | 115.8° | 118.7° |
| H18A | C18 | H18B | 109.5° | 110.3° |
| H17B | C17 | H17A | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C20 | N21 | H1 | 180.0° | 180.0° |
| C20 | N19 | C16 | H34 | 180.0° | 180.0° |
| C20 | N19 | C16 | C17 | 97.6° | 89.2° |
| C20 | N19 | C16 | C4 | 145.2° | 155.0° |
| C20 | N19 | C16 | HC16 | 23.5° | 33.0° |
| N19 | C20 | N21 | H2 | 180.0° | 180.0° |
| N21 | C20 | N19 | C16 | 1.5° | 0.0° |
| N21 | C20 | N19 | H34 | 178.6° | 180.0° |
| N19 | C16 | C17 | C4 | 123.8° | 119.0° |
| N19 | C16 | C17 | HC16 | 121.8° | 122.1° |
| N19 | C16 | C17 | C18 | 155.3° | 145.6° |
| N19 | C16 | C4 | HC16 | 122.1° | 122.0° |
| N19 | C16 | C4 | C3 | 144.6° | 136.2° |
| N19 | C16 | C4 | C5 | 38.6° | 43.5° |
| N19 | C16 | C17 | H17B | 85.6° | 27.1° |
| N19 | C16 | C17 | H17A | 36.2° | 96.4° |
| C16 | N19 | C20 | H1 | 178.5° | 180.0° |
| C16 | C17 | C18 | H17B | 119.1° | 118.3° |
| C16 | C17 | C18 | H17A | 119.1° | 118.1° |
| C17 | C16 | C4 | HC16 | 114.1° | 118.9° |
| C16 | C17 | C18 | C3 | 31.0° | 26.8° |
| C17 | C16 | C4 | C3 | 20.8° | 17.2° |
| C17 | C16 | C4 | C5 | 162.4° | 162.5° |
| C16 | C17 | C18 | H18A | 88.0° | 145.5° |
| C16 | C17 | C18 | H18B | 149.9° | 92.3° |
| C16 | C17 | H17B | H17A | 122.7° | 123.4° |
| C17 | C16 | N19 | H34 | 82.4° | 90.8° |
| C18 | C17 | C16 | C4 | 31.5° | 26.6° |
| C17 | C18 | C3 | H18A | 118.9° | 118.5° |
| C17 | C18 | C3 | H18B | 118.9° | 119.4° |
| C17 | C18 | C3 | C4 | 19.1° | 17.6° |
| C17 | C18 | C3 | C2 | 162.4° | 162.4° |
| C17 | C18 | H18A | H18B | 123.1° | 122.4° |
| C18 | C17 | C16 | HC16 | 82.9° | 92.3° |
| C18 | C17 | H17B | H17A | 122.6° | 123.5° |
| C16 | C4 | C3 | C18 | 1.2° | 0.3° |
| C16 | C4 | C3 | C5 | 177.1° | 179.7° |
| C16 | C4 | C3 | C2 | 177.5° | 179.7° |
| C16 | C4 | C5 | C6 | 176.8° | 179.7° |
| C16 | C4 | C5 | HC5 | 3.2° | 0.3° |
| C4 | C16 | C17 | H17B | 150.6° | 91.9° |
| C4 | C16 | C17 | H17A | 87.6° | 144.6° |
| C4 | C16 | N19 | H34 | 34.7° | 25.0° |
| C18 | C3 | C4 | C2 | 178.7° | 180.0° |
| C18 | C3 | C4 | C5 | 178.3° | 180.0° |
| C18 | C3 | C2 | C1 | 177.8° | 180.0° |
| C3 | C18 | H18A | H18B | 123.1° | 122.2° |
| C18 | C3 | C2 | HC2 | 2.2° | 0.0° |
| C3 | C18 | C17 | H17B | 150.1° | 91.5° |
| C3 | C18 | C17 | H17A | 88.1° | 144.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C18 | H18A | 99.9° | 136.1° |
| C4 | C3 | C18 | H18B | 138.0° | 101.8° |
| C3 | C4 | C16 | HC16 | 93.3° | 101.7° |
| C4 | C3 | C2 | HC2 | 179.3° | 180.0° |
| C3 | C4 | C5 | HC5 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| C5 | C4 | C16 | HC16 | 83.5° | 78.6° |
| C3 | C2 | C1 | HC2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.8° | 0.0° |
| C2 | C3 | C18 | H18A | 78.7° | 43.9° |
| C2 | C3 | C18 | H18B | 43.5° | 78.2° |
| C3 | C2 | C1 | HC1 | 179.2° | 180.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.0° |
| C5 | C6 | C1 | C7 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 146.7° | 144.9° |
| C5 | C6 | C7 | N15 | 32.6° | 35.3° |
| C5 | C6 | C1 | HC1 | 179.4° | 180.0° |
| C2 | C1 | C6 | HC1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C7 | 179.0° | 180.0° |
| C1 | C6 | C7 | C8 | 32.9° | 35.1° |
| C1 | C6 | C7 | N15 | 147.8° | 144.7° |
| C6 | C1 | C2 | HC2 | 179.2° | 180.0° |
| C1 | C6 | C5 | HC5 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 4.4° | 0.2° |
| C6 | C7 | C8 | N15 | 179.3° | 179.8° |
| C6 | C7 | C8 | C12 | 179.3° | 179.7° |
| C6 | C7 | N15 | C14 | 179.8° | 179.7° |
| C7 | C6 | C1 | HC1 | 1.0° | 0.0° |
| C7 | C6 | C5 | HC5 | 0.7° | 0.0° |
| C8 | C9 | C10 | HC9 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 176.2° | 179.9° |
| C9 | C8 | C7 | N15 | 174.9° | 180.0° |
| C8 | C9 | C10 | N11 | 0.1° | 0.0° |
| C9 | C8 | C12 | N11 | 0.0° | 0.0° |
| C9 | C8 | C12 | N13 | 176.5° | 180.0° |
| C8 | C9 | C10 | HC10 | 179.9° | 180.0° |
| C10 | C9 | C8 | C7 | 176.4° | 179.9° |
| C10 | C9 | C8 | C12 | 0.1° | 0.0° |
| C9 | C10 | N11 | HC10 | 180.0° | 180.0° |
| C9 | C10 | N11 | C12 | 0.2° | 0.0° |
| C9 | C10 | N11 | HN11 | 179.9° | 180.0° |
| C8 | C7 | N15 | C14 | 0.8° | 0.1° |
| C7 | C8 | C12 | N11 | 177.4° | 180.0° |
| C7 | C8 | C12 | N13 | 0.9° | 0.1° |
| C7 | C8 | C9 | HC9 | 3.6° | 0.1° |
| N15 | C7 | C8 | C12 | 1.4° | 0.1° |
| C7 | N15 | C14 | N13 | 0.3° | 0.0° |
| C7 | N15 | C14 | HC14 | 179.7° | 180.0° |
| C8 | C12 | N11 | C10 | 0.1° | 0.1° |
| C8 | C12 | N11 | N13 | 176.5° | 180.0° |
| C8 | C12 | N13 | C14 | 0.2° | 0.0° |
| C12 | C8 | C9 | HC9 | 179.9° | 180.0° |
| C8 | C12 | N11 | HN11 | 179.9° | 180.0° |
| C10 | N11 | C12 | HN11 | 180.0° | 180.0° |
| C10 | N11 | C12 | N13 | 176.4° | 180.0° |
| N11 | C10 | C9 | HC9 | 179.9° | 180.0° |
| N15 | C14 | N13 | C12 | 0.8° | 0.0° |
| N15 | C14 | N13 | HC14 | 180.0° | 180.0° |
| N11 | C12 | N13 | C14 | 175.8° | 180.0° |
| C12 | N11 | C10 | HC10 | 179.8° | 180.0° |
| N13 | C12 | N11 | HN11 | 3.6° | 0.0° |
| C12 | N13 | C14 | HC14 | 179.2° | 180.0° |
| HC9 | C9 | C10 | HC10 | 0.1° | 0.0° |
| H18A | C18 | C17 | H17B | 31.1° | 27.2° |
| H18A | C18 | C17 | H17A | 152.9° | 96.4° |
| H18B | C18 | C17 | H17B | 91.0° | 149.4° |
| H18B | C18 | C17 | H17A | 30.8° | 25.8° |
| HC16 | C16 | C17 | H17B | 36.2° | 149.2° |
| HC16 | C16 | C17 | H17A | 158.0° | 25.7° |
| HC16 | C16 | N19 | H34 | 156.5° | 147.0° |
| HC1 | C1 | C2 | HC2 | 0.8° | 0.0° |
| HC10 | C10 | N11 | HN11 | 0.1° | 0.0° |
| H34 | N19 | C20 | H1 | 1.4° | 0.0° |
| H1 | C20 | N21 | H2 | 0.0° | 0.0° |
