HKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N2 | sing | 1.32Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C1 | doub | 1.30Å | 1.36Å | Aromatic |
| C4 | S5 | sing | 1.76Å | 1.79Å | Aromatic |
| N22 | C15 | trip | 1.14Å | 1.16Å | |
| C1 | N7 | sing | 1.39Å | 1.31Å | |
| C1 | S5 | sing | 1.71Å | 1.79Å | Aromatic |
| C15 | C21 | sing | 1.43Å | 1.43Å | |
| N7 | C8 | sing | 1.39Å | 1.36Å | |
| C21 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| O14 | C16 | sing | 1.36Å | 1.42Å | |
| O14 | C13 | sing | 1.36Å | 1.42Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| N9 | C10 | doub | 1.32Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C3 | N2 | 123.9° | 122.7° |
| C6 | C3 | C4 | 126.0° | 122.7° |
| C3 | C6 | H6 | 109.5° | 109.5° |
| C3 | C6 | H7 | 109.5° | 109.4° |
| C3 | C6 | H8 | 109.5° | 109.5° |
| N2 | C3 | C4 | 110.1° | 114.6° |
| C3 | N2 | C1 | 117.8° | 116.9° |
| C3 | C4 | S5 | 115.1° | 108.1° |
| C3 | C4 | H9 | 122.4° | 126.0° |
| N2 | C1 | N7 | 124.7° | 124.9° |
| N2 | C1 | S5 | 110.2° | 110.1° |
| C4 | S5 | C1 | 86.7° | 90.4° |
| S5 | C4 | H9 | 122.4° | 125.9° |
| N22 | C15 | C21 | 177.4° | 180.0° |
| N7 | C1 | S5 | 125.0° | 125.0° |
| C1 | N7 | C8 | 127.0° | 120.0° |
| C1 | N7 | H12 | 116.4° | 120.1° |
| C15 | C21 | C20 | 115.7° | 120.2° |
| C15 | C21 | C16 | 122.3° | 120.2° |
| N7 | C8 | C13 | 120.6° | 119.7° |
| N7 | C8 | N9 | 119.5° | 119.7° |
| C8 | N7 | H12 | 116.5° | 120.0° |
| C20 | C21 | C16 | 122.0° | 119.6° |
| C21 | C20 | C19 | 119.8° | 119.9° |
| C21 | C20 | H11 | 120.1° | 120.1° |
| C21 | C16 | O14 | 122.4° | 120.1° |
| C21 | C16 | C17 | 117.7° | 119.7° |
| C20 | C19 | C18 | 118.5° | 120.3° |
| C20 | C19 | H10 | 120.8° | 119.9° |
| C19 | C20 | H11 | 120.1° | 120.0° |
| C16 | O14 | C13 | 124.9° | 118.0° |
| O14 | C16 | C17 | 119.9° | 120.2° |
| O14 | C13 | C8 | 121.2° | 120.5° |
| O14 | C13 | C12 | 121.1° | 120.5° |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C16 | C17 | H3 | 119.8° | 119.9° |
| C19 | C18 | C17 | 121.6° | 120.4° |
| C19 | C18 | H1 | 119.2° | 119.8° |
| C18 | C19 | H10 | 120.7° | 119.8° |
| C17 | C18 | H1 | 119.2° | 119.8° |
| C18 | C17 | H3 | 119.8° | 120.0° |
| C13 | C8 | N9 | 119.9° | 120.5° |
| C8 | C13 | C12 | 117.8° | 119.0° |
| C8 | N9 | C10 | 123.0° | 121.7° |
| C13 | C12 | C11 | 120.9° | 118.5° |
| C13 | C12 | H2 | 119.5° | 120.8° |
| N9 | C10 | C11 | 119.6° | 121.0° |
| N9 | C10 | H5 | 120.2° | 119.5° |
| C12 | C11 | C10 | 118.8° | 119.4° |
| C11 | C12 | H2 | 119.6° | 120.7° |
| C12 | C11 | H4 | 120.6° | 120.4° |
| C10 | C11 | H4 | 120.6° | 120.3° |
| C11 | C10 | H5 | 120.2° | 119.6° |
| H6 | C6 | H7 | 109.4° | 109.5° |
| H6 | C6 | H8 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C3 | N2 | C4 | 179.9° | 180.0° |
| C6 | C3 | N2 | C1 | 179.7° | 179.9° |
| C6 | C3 | C4 | S5 | 179.5° | 180.0° |
| C3 | C6 | H6 | H7 | 120.0° | 120.0° |
| C3 | C6 | H6 | H8 | 120.0° | 120.0° |
| C3 | C6 | H7 | H8 | 120.0° | 120.0° |
| C6 | C3 | C4 | H9 | 0.5° | 0.0° |
| N2 | C3 | C4 | S5 | 0.6° | 0.0° |
| C3 | N2 | C1 | N7 | 179.7° | 180.0° |
| C3 | N2 | C1 | S5 | 0.0° | 0.0° |
| N2 | C3 | C6 | H6 | 0.0° | 90.0° |
| N2 | C3 | C6 | H7 | 120.0° | 150.0° |
| N2 | C3 | C6 | H8 | 120.0° | 30.0° |
| N2 | C3 | C4 | H9 | 179.4° | 179.9° |
| C4 | C3 | N2 | C1 | 0.4° | 0.1° |
| C3 | C4 | S5 | H9 | 180.0° | 180.0° |
| C3 | C4 | S5 | C1 | 0.5° | 0.0° |
| C4 | C3 | C6 | H6 | 179.9° | 90.0° |
| C4 | C3 | C6 | H7 | 59.9° | 30.0° |
| C4 | C3 | C6 | H8 | 60.1° | 150.0° |
| N2 | C1 | S5 | C4 | 0.3° | 0.0° |
| N2 | C1 | N7 | S5 | 179.6° | 180.0° |
| N2 | C1 | N7 | C8 | 166.7° | 180.0° |
| N2 | C1 | N7 | H12 | 13.3° | 0.0° |
| C4 | S5 | C1 | N7 | 179.4° | 180.0° |
| N22 | C15 | C21 | C20 | 112.9° | 99.8° |
| N22 | C15 | C21 | C16 | 65.7° | 80.6° |
| C1 | N7 | C8 | H12 | 180.0° | 179.9° |
| C1 | N7 | C8 | C13 | 178.7° | 180.0° |
| C1 | N7 | C8 | N9 | 1.2° | 0.0° |
| S5 | C1 | N7 | C8 | 13.8° | 0.0° |
| C1 | S5 | C4 | H9 | 179.5° | 180.0° |
| S5 | C1 | N7 | H12 | 166.3° | 180.0° |
| C15 | C21 | C20 | C16 | 178.6° | 179.6° |
| C15 | C21 | C20 | C19 | 178.8° | 179.9° |
| C15 | C21 | C16 | O14 | 2.1° | 0.1° |
| C15 | C21 | C16 | C17 | 179.7° | 179.9° |
| C15 | C21 | C20 | H11 | 1.2° | 0.1° |
| N7 | C8 | C13 | O14 | 1.0° | 0.3° |
| N7 | C8 | C13 | N9 | 179.9° | 180.0° |
| N7 | C8 | C13 | C12 | 179.3° | 180.0° |
| N7 | C8 | N9 | C10 | 179.8° | 180.0° |
| C21 | C20 | C19 | H11 | 180.0° | 180.0° |
| C20 | C21 | C16 | O14 | 179.4° | 179.7° |
| C20 | C21 | C16 | C17 | 1.2° | 0.3° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C21 | C20 | C19 | H10 | 179.6° | 180.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.3° |
| C21 | C16 | O14 | C17 | 178.1° | 179.9° |
| C21 | C16 | O14 | C13 | 118.7° | 85.8° |
| C21 | C16 | C17 | C18 | 1.6° | 0.0° |
| C21 | C16 | C17 | H3 | 178.4° | 180.0° |
| C16 | C21 | C20 | H11 | 179.8° | 179.7° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C20 | C19 | C18 | H1 | 179.9° | 180.0° |
| O14 | C16 | C17 | C18 | 179.8° | 180.0° |
| C16 | O14 | C13 | C8 | 145.7° | 175.0° |
| C16 | O14 | C13 | C12 | 36.0° | 5.3° |
| O14 | C16 | C17 | H3 | 0.2° | 0.1° |
| C13 | O14 | C16 | C17 | 63.2° | 94.1° |
| O14 | C13 | C8 | C12 | 178.3° | 179.7° |
| O14 | C13 | C8 | N9 | 179.2° | 179.7° |
| O14 | C13 | C12 | C11 | 179.2° | 179.7° |
| O14 | C13 | C12 | H2 | 0.7° | 0.3° |
| C16 | C17 | C18 | C19 | 1.0° | 0.3° |
| C16 | C17 | C18 | H3 | 180.0° | 179.9° |
| C16 | C17 | C18 | H1 | 179.0° | 180.0° |
| C19 | C18 | C17 | H1 | 180.0° | 179.7° |
| C19 | C18 | C17 | H3 | 179.0° | 179.7° |
| C18 | C19 | C20 | H11 | 179.5° | 180.0° |
| C17 | C18 | C19 | H10 | 179.9° | 179.7° |
| C13 | C8 | N9 | C10 | 0.3° | 0.0° |
| C8 | C13 | C12 | C11 | 0.9° | 0.0° |
| C8 | C13 | C12 | H2 | 179.0° | 180.0° |
| C13 | C8 | N7 | H12 | 1.4° | 0.1° |
| N9 | C8 | C13 | C12 | 0.9° | 0.0° |
| C8 | N9 | C10 | C11 | 0.2° | 0.1° |
| C8 | N9 | C10 | H5 | 179.8° | 180.0° |
| N9 | C8 | N7 | H12 | 178.8° | 180.0° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H4 | 179.5° | 180.0° |
| N9 | C10 | C11 | C12 | 0.2° | 0.1° |
| N9 | C10 | C11 | H5 | 180.0° | 179.9° |
| N9 | C10 | C11 | H4 | 179.9° | 179.9° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H2 | 179.5° | 180.0° |
| H1 | C18 | C17 | H3 | 1.0° | 0.1° |
| H1 | C18 | C19 | H10 | 0.0° | 0.0° |
| H2 | C12 | C11 | H4 | 0.5° | 0.0° |
| H4 | C11 | C10 | H5 | 0.1° | 0.0° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H10 | C19 | C20 | H11 | 0.4° | 0.0° |
