4K0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C22 | trip | 1.14Å | 1.16Å | |
| C22 | C19 | sing | 1.43Å | 1.40Å | |
| C19 | C20 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.44Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.44Å | Aromatic |
| C16 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | N15 | doub | 1.32Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.45Å | Aromatic |
| N15 | N7 | sing | 1.40Å | 1.30Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | N14 | sing | 1.34Å | 1.36Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.29Å | Aromatic |
| N14 | C13 | doub | 1.31Å | 1.38Å | Aromatic |
| C11 | N10 | doub | 1.31Å | 1.30Å | Aromatic |
| C11 | C24 | sing | 1.51Å | 1.52Å | |
| N10 | N9 | sing | 1.29Å | 1.30Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C25 | C26 | doub | 1.34Å | 1.39Å | Aromatic |
| C25 | C1 | sing | 1.46Å | 1.43Å | Aromatic |
| C26 | N27 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | N27 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N27 | H27 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N23 | C22 | C19 | 179.4° | 180.0° |
| C22 | C19 | C20 | 120.2° | 120.1° |
| C22 | C19 | C18 | 120.7° | 120.0° |
| C20 | C19 | C18 | 119.1° | 119.9° |
| C19 | C20 | C21 | 120.6° | 120.0° |
| C19 | C20 | H20 | 119.7° | 120.0° |
| C19 | C18 | C17 | 120.5° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C20 | C21 | C16 | 121.1° | 120.0° |
| C21 | C20 | H20 | 119.7° | 120.0° |
| C20 | C21 | H21 | 119.5° | 120.0° |
| C18 | C17 | C16 | 120.8° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C18 | C17 | H17 | 119.6° | 120.0° |
| C17 | C16 | C21 | 118.0° | 120.1° |
| C17 | C16 | C12 | 122.8° | 120.0° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C21 | C16 | C12 | 119.2° | 120.0° |
| C16 | C21 | H21 | 119.5° | 120.0° |
| C16 | C12 | N15 | 117.9° | 120.1° |
| C16 | C12 | C13 | 122.6° | 120.1° |
| N15 | C12 | C13 | 119.5° | 119.7° |
| C12 | N15 | N7 | 116.4° | 118.9° |
| C12 | C13 | N14 | 122.7° | 120.9° |
| C12 | C13 | H13 | 118.7° | 119.6° |
| N15 | N7 | C8 | 124.9° | 119.8° |
| N15 | N7 | C11 | 131.0° | 134.1° |
| C8 | N7 | C11 | 104.1° | 106.1° |
| N7 | C8 | N14 | 122.9° | 119.9° |
| N7 | C8 | N9 | 108.5° | 106.6° |
| N7 | C11 | N10 | 108.2° | 107.4° |
| N7 | C11 | C24 | 127.0° | 126.3° |
| N14 | C8 | N9 | 128.6° | 133.5° |
| C8 | N14 | C13 | 113.6° | 120.8° |
| C8 | N9 | N10 | 109.3° | 109.5° |
| N14 | C13 | H13 | 118.7° | 119.6° |
| N10 | C11 | C24 | 124.8° | 126.3° |
| C11 | N10 | N9 | 109.9° | 110.3° |
| C11 | C24 | C25 | 111.5° | 109.4° |
| C11 | C24 | H241 | 109.0° | 109.5° |
| C11 | C24 | H242 | 109.0° | 109.5° |
| C24 | C25 | C26 | 126.5° | 126.5° |
| C24 | C25 | C1 | 127.5° | 126.6° |
| C25 | C24 | H241 | 109.0° | 109.4° |
| C25 | C24 | H242 | 109.0° | 109.5° |
| C26 | C25 | C1 | 105.9° | 106.9° |
| C25 | C26 | N27 | 109.0° | 109.9° |
| C25 | C26 | H26 | 125.5° | 125.0° |
| C25 | C1 | C6 | 132.5° | 134.3° |
| C25 | C1 | C2 | 108.0° | 106.2° |
| C26 | N27 | C2 | 108.9° | 110.0° |
| N27 | C26 | H26 | 125.5° | 125.1° |
| C26 | N27 | H27 | 125.6° | 125.0° |
| C6 | C1 | C2 | 119.5° | 119.5° |
| C1 | C6 | C5 | 117.1° | 118.0° |
| C1 | C6 | H6 | 121.4° | 121.0° |
| C1 | C2 | N27 | 108.2° | 107.0° |
| C1 | C2 | N3 | 125.0° | 119.8° |
| C6 | C5 | C4 | 118.7° | 119.4° |
| C5 | C6 | H6 | 121.5° | 121.0° |
| C6 | C5 | H5 | 120.6° | 120.2° |
| C5 | C4 | N3 | 123.1° | 121.6° |
| C4 | C5 | H5 | 120.6° | 120.3° |
| C5 | C4 | H4 | 118.4° | 119.2° |
| N27 | C2 | N3 | 126.8° | 133.2° |
| C2 | N27 | H27 | 125.6° | 125.0° |
| C2 | N3 | C4 | 116.5° | 121.6° |
| N3 | C4 | H4 | 118.4° | 119.2° |
| H241 | C24 | H242 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C22 | C19 | C20 | 69.8° | 68.8° |
| N23 | C22 | C19 | C18 | 110.0° | 111.6° |
| C22 | C19 | C20 | C18 | 179.8° | 179.6° |
| C22 | C19 | C20 | C21 | 179.8° | 180.0° |
| C22 | C19 | C18 | C17 | 179.7° | 180.0° |
| C22 | C19 | C20 | H20 | 0.2° | 0.2° |
| C22 | C19 | C18 | H18 | 0.3° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.4° |
| C19 | C20 | C21 | C16 | 0.0° | 0.1° |
| C20 | C19 | C18 | H18 | 179.8° | 179.7° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C19 | C20 | H20 | 179.9° | 179.8° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C20 | C21 | C16 | C17 | 0.1° | 0.2° |
| C20 | C21 | C16 | H21 | 180.0° | 180.0° |
| C20 | C21 | C16 | C12 | 179.6° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C21 | 0.0° | 0.2° |
| C18 | C17 | C16 | C12 | 179.7° | 179.9° |
| C17 | C16 | C21 | C12 | 179.7° | 179.8° |
| C17 | C16 | C12 | N15 | 176.6° | 179.9° |
| C17 | C16 | C12 | C13 | 3.7° | 0.3° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| C17 | C16 | C21 | H21 | 179.9° | 179.8° |
| C21 | C16 | C12 | N15 | 3.7° | 0.3° |
| C21 | C16 | C12 | C13 | 175.9° | 179.5° |
| C16 | C21 | C20 | H20 | 180.0° | 179.9° |
| C21 | C16 | C17 | H17 | 180.0° | 179.7° |
| C16 | C12 | N15 | C13 | 179.7° | 179.8° |
| C16 | C12 | N15 | N7 | 179.7° | 179.9° |
| C16 | C12 | C13 | N14 | 179.8° | 179.8° |
| C12 | C16 | C21 | H21 | 0.4° | 0.1° |
| C12 | C16 | C17 | H17 | 0.3° | 0.1° |
| C16 | C12 | C13 | H13 | 0.2° | 0.0° |
| C12 | N15 | N7 | C8 | 0.0° | 0.1° |
| C12 | N15 | N7 | C11 | 180.0° | 179.9° |
| N15 | C12 | C13 | N14 | 0.1° | 0.5° |
| N15 | C12 | C13 | H13 | 179.9° | 179.7° |
| C13 | C12 | N15 | N7 | 0.0° | 0.2° |
| C12 | C13 | N14 | C8 | 0.1° | 0.5° |
| C12 | C13 | N14 | H13 | 180.0° | 179.8° |
| N15 | N7 | C8 | C11 | 180.0° | 180.0° |
| N15 | N7 | C8 | N14 | 0.0° | 0.0° |
| N15 | N7 | C8 | N9 | 180.0° | 180.0° |
| N15 | N7 | C11 | N10 | 179.9° | 180.0° |
| N15 | N7 | C11 | C24 | 0.1° | 0.1° |
| N7 | C8 | N14 | N9 | 180.0° | 180.0° |
| N7 | C8 | N14 | C13 | 0.1° | 0.3° |
| C8 | N7 | C11 | N10 | 0.1° | 0.0° |
| C8 | N7 | C11 | C24 | 179.9° | 179.9° |
| N7 | C8 | N9 | N10 | 0.0° | 0.0° |
| C11 | N7 | C8 | N14 | 180.0° | 180.0° |
| C11 | N7 | C8 | N9 | 0.0° | 0.0° |
| N7 | C11 | N10 | C24 | 179.9° | 179.9° |
| N7 | C11 | N10 | N9 | 0.1° | 0.0° |
| N7 | C11 | C24 | C25 | 88.3° | 90.0° |
| N7 | C11 | C24 | H241 | 32.0° | 150.0° |
| N7 | C11 | C24 | H242 | 151.4° | 30.0° |
| N14 | C8 | N9 | N10 | 180.0° | 180.0° |
| C8 | N14 | C13 | H13 | 179.9° | 179.7° |
| N9 | C8 | N14 | C13 | 179.9° | 179.7° |
| C8 | N9 | N10 | C11 | 0.0° | 0.0° |
| N10 | C11 | C24 | C25 | 91.8° | 90.0° |
| N10 | C11 | C24 | H241 | 147.9° | 29.9° |
| N10 | C11 | C24 | H242 | 28.5° | 149.9° |
| C24 | C11 | N10 | N9 | 179.9° | 179.9° |
| C11 | C24 | C25 | H241 | 120.3° | 119.9° |
| C11 | C24 | C25 | H242 | 120.3° | 120.1° |
| C11 | C24 | C25 | C26 | 78.6° | 94.9° |
| C11 | C24 | C25 | C1 | 101.6° | 84.7° |
| C11 | C24 | H241 | H242 | 119.1° | 120.1° |
| C24 | C25 | C26 | C1 | 179.8° | 179.7° |
| C24 | C25 | C26 | N27 | 179.9° | 179.9° |
| C24 | C25 | C1 | C6 | 0.2° | 0.1° |
| C24 | C25 | C1 | C2 | 179.9° | 179.9° |
| C25 | C24 | H241 | H242 | 119.1° | 120.0° |
| C24 | C25 | C26 | H26 | 0.1° | 0.2° |
| C25 | C26 | N27 | H26 | 180.0° | 179.9° |
| C26 | C25 | C1 | C6 | 179.9° | 179.7° |
| C26 | C25 | C1 | C2 | 0.0° | 0.2° |
| C25 | C26 | N27 | C2 | 0.0° | 0.2° |
| C26 | C25 | C24 | H241 | 161.1° | 145.1° |
| C26 | C25 | C24 | H242 | 41.7° | 25.1° |
| C25 | C26 | N27 | H27 | 180.0° | 179.9° |
| C1 | C25 | C26 | N27 | 0.0° | 0.3° |
| C25 | C1 | C6 | C2 | 179.9° | 180.0° |
| C25 | C1 | C6 | C5 | 180.0° | 179.9° |
| C25 | C1 | C2 | N27 | 0.0° | 0.1° |
| C25 | C1 | C2 | N3 | 179.9° | 180.0° |
| C1 | C25 | C24 | H241 | 18.7° | 35.3° |
| C1 | C25 | C24 | H242 | 138.1° | 155.3° |
| C1 | C25 | C26 | H26 | 180.0° | 179.8° |
| C25 | C1 | C6 | H6 | 0.0° | 0.0° |
| C26 | N27 | C2 | C1 | 0.0° | 0.0° |
| C26 | N27 | C2 | H27 | 180.0° | 179.9° |
| C26 | N27 | C2 | N3 | 179.9° | 179.9° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | C1 | C2 | N27 | 180.0° | 179.9° |
| C6 | C1 | C2 | N3 | 0.2° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | N27 | N3 | 179.8° | 179.9° |
| C1 | C2 | N3 | C4 | 0.2° | 0.1° |
| C1 | C2 | N27 | H27 | 180.0° | 179.9° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | N3 | 0.1° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.1° |
| C5 | C4 | N3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| N27 | C2 | N3 | C4 | 180.0° | 179.8° |
| C2 | N27 | C26 | H26 | 180.0° | 179.9° |
| N3 | C2 | N27 | H27 | 0.1° | 0.0° |
| C2 | N3 | C4 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| H18 | C18 | C17 | H17 | 0.1° | 0.0° |
| H26 | C26 | N27 | H27 | 0.0° | 0.0° |
| H6 | C6 | C5 | H5 | 0.0° | 0.0° |
| H5 | C5 | C4 | H4 | 0.1° | 0.1° |
