HBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.40Å | 1.45Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
| C4 | O34 | sing | 1.37Å | 1.37Å | |
| C4 | C3 | doub | 1.40Å | 1.44Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.33Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.52Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.46Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.50Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.58Å | Aromatic |
| C10 | C8 | sing | 1.44Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C1 | C18 | sing | 1.45Å | 1.49Å | |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C5 | N9 | sing | 1.38Å | 1.41Å | Aromatic |
| N7 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| C8 | N9 | doub | 1.31Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.47Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | CL16 | sing | 1.72Å | 1.72Å | |
| C13 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C15 | CL17 | sing | 1.73Å | 1.74Å | |
| C18 | N19 | sing | 1.40Å | 1.44Å | |
| C18 | O33 | doub | 1.25Å | 1.25Å | |
| N19 | C20 | sing | 1.45Å | 1.47Å | |
| N19 | HN19 | sing | 1.01Å | 1.00Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C21 | C22 | sing | 1.51Å | 1.57Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C22 | C23 | doub | 1.39Å | 1.51Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.50Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.47Å | Aromatic |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C24 | C25 | doub | 1.39Å | 1.50Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| C25 | N28 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | sing | 1.40Å | 1.48Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.46Å | Aromatic |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| N28 | S29 | sing | 1.72Å | 1.74Å | |
| N28 | HN28 | sing | 1.03Å | 1.00Å | |
| S29 | O31 | doub | 1.45Å | 1.45Å | |
| S29 | C30 | sing | 1.78Å | 1.84Å | |
| S29 | O32 | doub | 1.45Å | 1.48Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| O34 | HO34 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 123.2° | 121.3° |
| C1 | C2 | H2 | 118.4° | 119.9° |
| C2 | C1 | C6 | 115.8° | 116.8° |
| C2 | C1 | C18 | 118.0° | 121.2° |
| C3 | C2 | H2 | 118.4° | 118.8° |
| C2 | C3 | C4 | 121.5° | 121.0° |
| C2 | C3 | H3 | 119.2° | 119.2° |
| C5 | C4 | O34 | 131.0° | 121.5° |
| C5 | C4 | C3 | 119.0° | 118.5° |
| C4 | C5 | C6 | 118.5° | 119.2° |
| C4 | C5 | N9 | 138.0° | 130.0° |
| O34 | C4 | C3 | 110.1° | 120.0° |
| C4 | O34 | HO34 | 109.5° | 109.9° |
| C4 | C3 | H3 | 119.3° | 119.8° |
| N7 | C6 | C5 | 109.8° | 104.4° |
| N7 | C6 | C1 | 128.0° | 132.3° |
| C6 | N7 | C8 | 108.7° | 107.8° |
| C6 | N7 | HN7 | 125.6° | 125.9° |
| C5 | C6 | C1 | 122.2° | 123.3° |
| C6 | C5 | N9 | 103.6° | 110.8° |
| C6 | C1 | C18 | 126.2° | 122.0° |
| C11 | C10 | C15 | 113.5° | 119.7° |
| C11 | C10 | C8 | 120.6° | 118.3° |
| C10 | C11 | C12 | 123.5° | 120.2° |
| C10 | C11 | H11 | 118.3° | 120.8° |
| C15 | C10 | C8 | 125.9° | 122.0° |
| C10 | C15 | C14 | 121.6° | 120.2° |
| C10 | C15 | CL17 | 124.0° | 121.8° |
| C10 | C8 | N7 | 126.0° | 122.0° |
| C10 | C8 | N9 | 124.3° | 126.0° |
| C12 | C11 | H11 | 118.3° | 119.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H12 | 119.8° | 119.3° |
| C1 | C18 | N19 | 119.2° | 117.1° |
| C1 | C18 | O33 | 116.2° | 120.7° |
| C5 | N9 | C8 | 108.2° | 105.0° |
| C8 | N7 | HN7 | 125.7° | 126.3° |
| N7 | C8 | N9 | 109.7° | 112.0° |
| C13 | C12 | H12 | 119.9° | 120.8° |
| C12 | C13 | CL16 | 119.3° | 119.9° |
| C12 | C13 | C14 | 121.1° | 120.0° |
| CL16 | C13 | C14 | 119.6° | 120.1° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | H14 | 120.0° | 119.8° |
| C15 | C14 | H14 | 120.0° | 120.2° |
| C14 | C15 | CL17 | 114.4° | 118.0° |
| N19 | C18 | O33 | 124.6° | 122.2° |
| C18 | N19 | C20 | 122.0° | 123.7° |
| C18 | N19 | HN19 | 119.0° | 119.1° |
| C20 | N19 | HN19 | 119.0° | 117.1° |
| N19 | C20 | C21 | 107.9° | 112.6° |
| N19 | C20 | H201 | 110.0° | 106.8° |
| N19 | C20 | H202 | 110.3° | 107.5° |
| C21 | C20 | H201 | 110.0° | 109.9° |
| C21 | C20 | H202 | 110.3° | 111.6° |
| C20 | C21 | C22 | 117.9° | 112.9° |
| C20 | C21 | H211 | 106.8° | 109.3° |
| C20 | C21 | H212 | 104.8° | 110.1° |
| H201 | C20 | H202 | 108.3° | 108.2° |
| C22 | C21 | H211 | 106.8° | 108.5° |
| C22 | C21 | H212 | 104.8° | 109.7° |
| C21 | C22 | C23 | 122.5° | 119.4° |
| C21 | C22 | C27 | 120.8° | 119.4° |
| H211 | C21 | H212 | 116.3° | 105.9° |
| C23 | C22 | C27 | 116.8° | 121.3° |
| C22 | C23 | C24 | 121.6° | 119.4° |
| C22 | C23 | H23 | 119.2° | 121.2° |
| C22 | C27 | C26 | 121.9° | 119.4° |
| C22 | C27 | H27 | 119.1° | 121.1° |
| C24 | C23 | H23 | 119.2° | 119.5° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C23 | C24 | H24 | 120.0° | 119.4° |
| C25 | C24 | H24 | 120.0° | 120.6° |
| C24 | C25 | N28 | 122.1° | 120.0° |
| C24 | C25 | C26 | 118.7° | 120.0° |
| N28 | C25 | C26 | 119.2° | 120.0° |
| C25 | N28 | S29 | 117.3° | 118.2° |
| C25 | N28 | HN28 | 106.9° | 114.2° |
| C25 | C26 | C27 | 121.1° | 120.0° |
| C25 | C26 | H26 | 119.5° | 120.6° |
| C27 | C26 | H26 | 119.5° | 119.4° |
| C26 | C27 | H27 | 119.1° | 119.5° |
| S29 | N28 | HN28 | 107.0° | 114.6° |
| N28 | S29 | O31 | 109.1° | 108.4° |
| N28 | S29 | C30 | 108.7° | 100.2° |
| N28 | S29 | O32 | 111.1° | 110.9° |
| O31 | S29 | C30 | 104.5° | 106.9° |
| O31 | S29 | O32 | 118.6° | 120.5° |
| C30 | S29 | O32 | 104.2° | 107.9° |
| S29 | C30 | H301 | 109.5° | 108.4° |
| S29 | C30 | H302 | 109.5° | 108.3° |
| S29 | C30 | H303 | 109.5° | 108.4° |
| H301 | C30 | H302 | 109.5° | 110.5° |
| H301 | C30 | H303 | 109.5° | 110.6° |
| H302 | C30 | H303 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | N7 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | C18 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C18 | N19 | 179.9° | 30.1° |
| C2 | C1 | C18 | O33 | 0.3° | 151.1° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | O34 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C3 | C2 | C1 | C18 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C1 | C6 | 179.9° | 180.0° |
| H2 | C2 | C1 | C18 | 0.1° | 0.1° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C5 | C4 | O34 | C3 | 179.8° | 180.0° |
| C4 | C5 | C6 | N7 | 180.0° | 180.0° |
| C4 | C5 | C6 | N9 | 179.8° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | N9 | C8 | 179.9° | 180.0° |
| C5 | C4 | O34 | HO34 | 147.0° | 10.8° |
| O34 | C4 | C5 | C6 | 179.9° | 180.0° |
| O34 | C4 | C3 | H3 | 0.1° | 0.0° |
| O34 | C4 | C5 | N9 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | N9 | 179.9° | 180.0° |
| C3 | C4 | O34 | HO34 | 32.8° | 169.2° |
| N7 | C6 | C5 | C1 | 179.7° | 179.9° |
| C6 | N7 | C8 | C10 | 179.9° | 180.0° |
| N7 | C6 | C1 | C18 | 0.4° | 0.0° |
| N7 | C6 | C5 | N9 | 0.1° | 0.0° |
| C6 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C6 | N7 | C8 | N9 | 0.0° | 0.1° |
| C5 | C6 | C1 | C18 | 179.9° | 179.9° |
| C5 | C6 | N7 | C8 | 0.1° | 0.0° |
| C5 | C6 | N7 | HN7 | 179.9° | 180.0° |
| C6 | C5 | N9 | C8 | 0.1° | 0.0° |
| C1 | C6 | C5 | N9 | 179.9° | 180.0° |
| C1 | C6 | N7 | C8 | 179.8° | 180.0° |
| C1 | C6 | N7 | HN7 | 0.1° | 0.1° |
| C6 | C1 | C18 | N19 | 0.2° | 150.0° |
| C6 | C1 | C18 | O33 | 180.0° | 28.9° |
| C11 | C10 | C15 | C8 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C8 | N7 | 149.8° | 89.9° |
| C11 | C10 | C8 | N9 | 30.2° | 90.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.0° | 0.0° |
| C11 | C10 | C15 | CL17 | 179.8° | 179.9° |
| C15 | C10 | C11 | C12 | 0.0° | 0.0° |
| C15 | C10 | C11 | H11 | 180.0° | 180.0° |
| C15 | C10 | C8 | N7 | 30.1° | 90.1° |
| C15 | C10 | C8 | N9 | 149.9° | 90.0° |
| C10 | C15 | C14 | C13 | 0.2° | 0.0° |
| C10 | C15 | C14 | CL17 | 179.8° | 179.9° |
| C10 | C15 | C14 | H14 | 179.8° | 180.0° |
| C8 | C10 | C11 | C12 | 180.0° | 180.0° |
| C8 | C10 | C11 | H11 | 0.0° | 0.0° |
| C10 | C8 | N9 | C5 | 180.0° | 180.0° |
| C10 | C8 | N7 | N9 | 180.0° | 179.9° |
| C10 | C8 | N7 | HN7 | 0.1° | 0.1° |
| C8 | C10 | C15 | C14 | 179.9° | 180.0° |
| C8 | C10 | C15 | CL17 | 0.1° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | CL16 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| H11 | C11 | C12 | C13 | 180.0° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| C1 | C18 | N19 | O33 | 179.8° | 178.9° |
| C1 | C18 | N19 | C20 | 144.8° | 178.9° |
| C1 | C18 | N19 | HN19 | 35.2° | 3.0° |
| C5 | N9 | C8 | N7 | 0.0° | 0.0° |
| HN7 | N7 | C8 | N9 | 179.9° | 180.0° |
| C12 | C13 | CL16 | C14 | 179.8° | 179.8° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| H12 | C12 | C13 | CL16 | 0.0° | 0.2° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| CL16 | C13 | C14 | C15 | 179.9° | 179.8° |
| CL16 | C13 | C14 | H14 | 0.1° | 0.2° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | CL17 | 180.0° | 179.9° |
| H14 | C14 | C15 | CL17 | 0.0° | 0.1° |
| C18 | N19 | C20 | HN19 | 180.0° | 175.9° |
| C18 | N19 | C20 | C21 | 132.2° | 90.0° |
| C18 | N19 | C20 | H201 | 107.9° | 30.7° |
| C18 | N19 | C20 | H202 | 11.5° | 146.6° |
| O33 | C18 | N19 | C20 | 35.4° | 0.0° |
| O33 | C18 | N19 | HN19 | 144.6° | 175.8° |
| N19 | C20 | C21 | H201 | 120.0° | 118.9° |
| N19 | C20 | C21 | H202 | 120.6° | 121.0° |
| N19 | C20 | H201 | H202 | 120.6° | 115.5° |
| N19 | C20 | C21 | C22 | 123.2° | 58.9° |
| N19 | C20 | C21 | H211 | 116.7° | 62.0° |
| N19 | C20 | C21 | H212 | 7.2° | 178.0° |
| HN19 | N19 | C20 | C21 | 47.9° | 85.9° |
| HN19 | N19 | C20 | H201 | 72.1° | 153.4° |
| HN19 | N19 | C20 | H202 | 168.5° | 37.5° |
| C21 | C20 | H201 | H202 | 120.6° | 122.1° |
| C20 | C21 | C22 | H211 | 120.0° | 121.4° |
| C20 | C21 | C22 | H212 | 116.0° | 123.3° |
| C20 | C21 | H211 | H212 | 116.5° | 118.7° |
| C20 | C21 | C22 | C23 | 90.5° | 90.0° |
| C20 | C21 | C22 | C27 | 89.5° | 90.0° |
| H201 | C20 | C21 | C22 | 3.2° | 60.0° |
| H201 | C20 | C21 | H211 | 123.3° | 179.1° |
| H201 | C20 | C21 | H212 | 112.8° | 63.1° |
| H202 | C20 | C21 | C22 | 116.1° | 179.9° |
| H202 | C20 | C21 | H211 | 3.9° | 59.0° |
| H202 | C20 | C21 | H212 | 127.8° | 57.0° |
| C22 | C21 | H211 | H212 | 116.5° | 117.8° |
| C21 | C22 | C23 | C27 | 179.9° | 180.0° |
| C21 | C22 | C23 | C24 | 179.9° | 180.0° |
| C21 | C22 | C23 | H23 | 0.0° | 0.0° |
| C21 | C22 | C27 | C26 | 180.0° | 180.0° |
| C21 | C22 | C27 | H27 | 0.0° | 0.0° |
| H211 | C21 | C22 | C23 | 149.4° | 148.6° |
| H211 | C21 | C22 | C27 | 30.5° | 31.3° |
| H212 | C21 | C22 | C23 | 25.5° | 33.3° |
| H212 | C21 | C22 | C27 | 154.5° | 146.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H24 | 180.0° | 180.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.0° |
| C23 | C22 | C27 | H27 | 179.9° | 180.0° |
| C27 | C22 | C23 | C24 | 0.1° | 0.0° |
| C27 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | C27 | C26 | C25 | 0.0° | 0.0° |
| C22 | C27 | C26 | H27 | 180.0° | 180.0° |
| C22 | C27 | C26 | H26 | 180.0° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | N28 | 179.8° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.1° |
| H23 | C23 | C24 | C25 | 180.0° | 180.0° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| C24 | C25 | N28 | C26 | 179.8° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.1° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| C24 | C25 | N28 | S29 | 96.5° | 109.4° |
| C24 | C25 | N28 | HN28 | 23.5° | 30.0° |
| H24 | C24 | C25 | N28 | 0.2° | 0.0° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| N28 | C25 | C26 | C27 | 179.8° | 180.0° |
| N28 | C25 | C26 | H26 | 0.2° | 0.0° |
| C25 | N28 | S29 | HN28 | 120.0° | 139.3° |
| C25 | N28 | S29 | O31 | 36.6° | 169.0° |
| C25 | N28 | S29 | C30 | 150.0° | 79.2° |
| C25 | N28 | S29 | O32 | 95.9° | 34.5° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | H27 | 180.0° | 180.0° |
| C26 | C25 | N28 | S29 | 83.6° | 70.7° |
| C26 | C25 | N28 | HN28 | 156.4° | 149.9° |
| H26 | C26 | C27 | H27 | 0.0° | 0.0° |
| N28 | S29 | O31 | C30 | 116.1° | 107.2° |
| N28 | S29 | O31 | O32 | 128.4° | 129.3° |
| N28 | S29 | C30 | O32 | 118.5° | 116.0° |
| N28 | S29 | C30 | H301 | 27.6° | 36.5° |
| N28 | S29 | C30 | H302 | 92.4° | 156.5° |
| N28 | S29 | C30 | H303 | 147.6° | 83.5° |
| HN28 | N28 | S29 | O31 | 83.4° | 51.7° |
| HN28 | N28 | S29 | C30 | 30.0° | 60.0° |
| HN28 | N28 | S29 | O32 | 144.1° | 173.8° |
| O31 | S29 | C30 | O32 | 125.1° | 131.0° |
| O31 | S29 | C30 | H301 | 144.0° | 76.5° |
| O31 | S29 | C30 | H302 | 24.0° | 43.5° |
| O31 | S29 | C30 | H303 | 96.0° | 163.5° |
| S29 | C30 | H301 | H302 | 120.0° | 118.6° |
| S29 | C30 | H301 | H303 | 120.0° | 118.6° |
| S29 | C30 | H302 | H303 | 120.0° | 118.6° |
| O32 | S29 | C30 | H301 | 90.8° | 152.5° |
| O32 | S29 | C30 | H302 | 149.1° | 87.5° |
| O32 | S29 | C30 | H303 | 29.2° | 32.5° |
| H301 | C30 | H302 | H303 | 120.0° | 122.8° |
