5E6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | N19 | doub | 1.31Å | 1.29Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| N22 | C21 | sing | 1.37Å | 1.33Å | Aromatic |
| N22 | N24 | sing | 1.40Å | 1.35Å | Aromatic |
| N19 | C18 | sing | 1.33Å | 1.30Å | Aromatic |
| C21 | C16 | doub | 1.41Å | 1.37Å | Aromatic |
| C30 | N29 | doub | 1.32Å | 1.29Å | Aromatic |
| C30 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| N24 | C15 | doub | 1.31Å | 1.28Å | Aromatic |
| C18 | C25 | sing | 1.48Å | 1.47Å | |
| C18 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| N29 | C28 | sing | 1.32Å | 1.30Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.45Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C3 | sing | 1.48Å | 1.48Å | |
| C28 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.29Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.29Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | N7 | sing | 1.39Å | 1.37Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | N7 | sing | 1.46Å | 1.44Å | |
| C8 | C13 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | N14 | sing | 1.47Å | 1.46Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N14 | H15 | sing | 1.01Å | 1.00Å | |
| N14 | H16 | sing | 1.01Å | 1.00Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| N22 | H23 | sing | 0.97Å | 1.00Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| C28 | H22 | sing | 1.08Å | 1.08Å | |
| C30 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C20 | C21 | 122.0° | 120.5° |
| C20 | N19 | C18 | 122.2° | 122.4° |
| N19 | C20 | H19 | 119.0° | 119.7° |
| C20 | C21 | N22 | 135.2° | 134.3° |
| C20 | C21 | C16 | 118.1° | 118.8° |
| C21 | C20 | H19 | 119.0° | 119.8° |
| C21 | N22 | N24 | 110.1° | 109.3° |
| N22 | C21 | C16 | 106.7° | 106.8° |
| C21 | N22 | H23 | 125.0° | 125.3° |
| N22 | N24 | C15 | 110.2° | 109.9° |
| N24 | N22 | H23 | 125.0° | 125.3° |
| N19 | C18 | C25 | 118.3° | 119.5° |
| N19 | C18 | C17 | 119.9° | 121.0° |
| C21 | C16 | C15 | 106.0° | 106.4° |
| C21 | C16 | C17 | 118.3° | 118.7° |
| N29 | C30 | C25 | 120.8° | 120.6° |
| C30 | N29 | C28 | 122.2° | 121.9° |
| N29 | C30 | H24 | 119.6° | 119.7° |
| C30 | C25 | C18 | 119.3° | 120.6° |
| C30 | C25 | C26 | 118.3° | 118.9° |
| C25 | C30 | H24 | 119.6° | 119.7° |
| N24 | C15 | C16 | 107.0° | 107.5° |
| N24 | C15 | C3 | 126.7° | 126.2° |
| C25 | C18 | C17 | 121.8° | 119.5° |
| C18 | C25 | C26 | 122.4° | 120.5° |
| C18 | C17 | C16 | 119.5° | 118.6° |
| C18 | C17 | H18 | 120.3° | 120.7° |
| N29 | C28 | C27 | 121.2° | 121.0° |
| N29 | C28 | H22 | 119.4° | 119.4° |
| C15 | C16 | C17 | 135.7° | 134.9° |
| C16 | C15 | C3 | 126.3° | 126.3° |
| C16 | C17 | H18 | 120.2° | 120.7° |
| C25 | C26 | C27 | 118.7° | 118.3° |
| C25 | C26 | H20 | 120.7° | 120.9° |
| C15 | C3 | C2 | 120.3° | 119.7° |
| C15 | C3 | N4 | 120.6° | 119.7° |
| C28 | C27 | C26 | 118.7° | 119.3° |
| C28 | C27 | H21 | 120.6° | 120.3° |
| C27 | C28 | H22 | 119.4° | 119.6° |
| C27 | C26 | H20 | 120.6° | 120.8° |
| C26 | C27 | H21 | 120.6° | 120.4° |
| C2 | C3 | N4 | 119.0° | 120.6° |
| C3 | C2 | C1 | 119.7° | 119.3° |
| C3 | C2 | H3 | 120.1° | 120.4° |
| C3 | N4 | C5 | 123.6° | 121.5° |
| C2 | C1 | C6 | 119.0° | 118.6° |
| C1 | C2 | H3 | 120.1° | 120.4° |
| C2 | C1 | H7 | 120.5° | 120.7° |
| N4 | C5 | C6 | 120.5° | 120.7° |
| N4 | C5 | N7 | 119.2° | 119.7° |
| C1 | C6 | C5 | 118.2° | 119.3° |
| C1 | C6 | H6 | 120.9° | 120.3° |
| C6 | C1 | H7 | 120.5° | 120.7° |
| C6 | C5 | N7 | 120.3° | 119.6° |
| C5 | C6 | H6 | 120.9° | 120.3° |
| C5 | N7 | C8 | 119.4° | 120.0° |
| C5 | N7 | H8 | 106.9° | 120.0° |
| C9 | C8 | N7 | 111.7° | 109.5° |
| C9 | C8 | C13 | 112.0° | 109.5° |
| C8 | C9 | C10 | 109.2° | 109.4° |
| C8 | C9 | H1 | 109.5° | 109.4° |
| C8 | C9 | H2 | 109.5° | 109.4° |
| C9 | C8 | H9 | 105.8° | 109.4° |
| N7 | C8 | C13 | 114.5° | 109.5° |
| C8 | N7 | H8 | 107.0° | 120.0° |
| N7 | C8 | H9 | 106.5° | 109.5° |
| C8 | C13 | C12 | 114.1° | 109.5° |
| C13 | C8 | H9 | 105.6° | 109.5° |
| C8 | C13 | H13 | 108.3° | 109.5° |
| C8 | C13 | H14 | 108.3° | 109.5° |
| C9 | C10 | C11 | 107.2° | 109.5° |
| C10 | C9 | H1 | 109.6° | 109.5° |
| C10 | C9 | H2 | 109.6° | 109.5° |
| C9 | C10 | H4 | 110.0° | 109.4° |
| C9 | C10 | H5 | 110.0° | 109.5° |
| C13 | C12 | C11 | 110.0° | 109.5° |
| C13 | C12 | N14 | 110.0° | 109.5° |
| C13 | C12 | H12 | 108.3° | 109.5° |
| C12 | C13 | H13 | 108.3° | 109.5° |
| C12 | C13 | H14 | 108.3° | 109.5° |
| C10 | C11 | C12 | 112.6° | 109.5° |
| C11 | C10 | H4 | 110.0° | 109.5° |
| C11 | C10 | H5 | 110.0° | 109.5° |
| C10 | C11 | H10 | 108.7° | 109.5° |
| C10 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | N14 | 111.5° | 109.5° |
| C12 | C11 | H10 | 108.7° | 109.4° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | H12 | 108.1° | 109.5° |
| N14 | C12 | H12 | 108.9° | 109.4° |
| C12 | N14 | H15 | 109.5° | 111.0° |
| C12 | N14 | H16 | 109.4° | 111.0° |
| H1 | C9 | H2 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H15 | N14 | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C20 | C21 | H19 | 180.0° | 179.9° |
| N19 | C20 | C21 | N22 | 179.3° | 180.0° |
| N19 | C20 | C21 | C16 | 1.2° | 0.0° |
| C20 | N19 | C18 | C25 | 179.1° | 179.9° |
| C20 | N19 | C18 | C17 | 1.8° | 0.0° |
| C20 | C21 | N22 | C16 | 179.5° | 180.0° |
| C20 | C21 | N22 | N24 | 179.9° | 179.7° |
| C21 | C20 | N19 | C18 | 1.9° | 0.0° |
| C20 | C21 | C16 | C15 | 179.8° | 180.0° |
| C20 | C21 | C16 | C17 | 0.4° | 0.0° |
| C20 | C21 | N22 | H23 | 0.1° | 0.1° |
| C21 | N22 | N24 | H23 | 180.0° | 179.8° |
| C21 | N22 | N24 | C15 | 0.4° | 0.5° |
| N22 | C21 | C16 | C15 | 0.6° | 0.0° |
| N22 | C21 | C16 | C17 | 180.0° | 180.0° |
| N22 | C21 | C20 | H19 | 0.6° | 0.0° |
| N24 | N22 | C21 | C16 | 0.7° | 0.3° |
| N22 | N24 | C15 | C16 | 0.0° | 0.5° |
| N22 | N24 | C15 | C3 | 179.6° | 179.9° |
| N19 | C18 | C25 | C30 | 14.1° | 179.7° |
| N19 | C18 | C25 | C17 | 179.1° | 180.0° |
| N19 | C18 | C17 | C16 | 0.9° | 0.0° |
| N19 | C18 | C25 | C26 | 164.9° | 0.0° |
| N19 | C18 | C17 | H18 | 179.1° | 180.0° |
| C18 | N19 | C20 | H19 | 178.1° | 180.0° |
| C21 | C16 | C15 | N24 | 0.4° | 0.3° |
| C21 | C16 | C17 | C18 | 0.3° | 0.0° |
| C21 | C16 | C15 | C17 | 179.2° | 180.0° |
| C21 | C16 | C15 | C3 | 179.2° | 180.0° |
| C21 | C16 | C17 | H18 | 179.7° | 180.0° |
| C16 | C21 | C20 | H19 | 178.8° | 179.9° |
| C16 | C21 | N22 | H23 | 179.3° | 179.9° |
| N29 | C30 | C25 | H24 | 180.0° | 179.4° |
| N29 | C30 | C25 | C18 | 179.8° | 179.7° |
| N29 | C30 | C25 | C26 | 0.7° | 0.6° |
| C30 | N29 | C28 | C27 | 0.7° | 0.3° |
| C30 | N29 | C28 | H22 | 179.2° | 179.7° |
| C30 | C25 | C18 | C26 | 179.0° | 179.7° |
| C30 | C25 | C18 | C17 | 166.7° | 0.2° |
| C25 | C30 | N29 | C28 | 0.8° | 0.6° |
| C30 | C25 | C26 | C27 | 0.7° | 0.3° |
| C30 | C25 | C26 | H20 | 179.3° | 179.8° |
| N24 | C15 | C16 | C3 | 179.6° | 179.7° |
| N24 | C15 | C16 | C17 | 179.6° | 179.7° |
| N24 | C15 | C3 | C2 | 7.4° | 25.4° |
| N24 | C15 | C3 | N4 | 170.1° | 154.6° |
| C15 | N24 | N22 | H23 | 179.6° | 179.7° |
| C25 | C18 | C17 | C16 | 180.0° | 180.0° |
| C18 | C25 | C26 | C27 | 179.7° | 180.0° |
| C25 | C18 | C17 | H18 | 0.0° | 0.0° |
| C18 | C25 | C26 | H20 | 0.3° | 0.0° |
| C18 | C25 | C30 | H24 | 0.2° | 0.3° |
| C18 | C17 | C16 | C15 | 179.4° | 180.0° |
| C18 | C17 | C16 | H18 | 180.0° | 180.0° |
| C17 | C18 | C25 | C26 | 14.2° | 180.0° |
| N29 | C28 | C27 | H22 | 180.0° | 180.0° |
| N29 | C28 | C27 | C26 | 0.7° | 0.0° |
| N29 | C28 | C27 | H21 | 179.4° | 180.0° |
| C28 | N29 | C30 | H24 | 179.2° | 180.0° |
| C16 | C15 | C3 | C2 | 173.0° | 155.0° |
| C16 | C15 | C3 | N4 | 9.4° | 25.0° |
| C15 | C16 | C17 | H18 | 0.6° | 0.0° |
| C17 | C16 | C15 | C3 | 0.0° | 0.0° |
| C25 | C26 | C27 | C28 | 0.6° | 0.0° |
| C25 | C26 | C27 | H20 | 180.0° | 180.0° |
| C25 | C26 | C27 | H21 | 179.4° | 180.0° |
| C26 | C25 | C30 | H24 | 179.2° | 180.0° |
| C15 | C3 | C2 | N4 | 177.6° | 180.0° |
| C15 | C3 | C2 | C1 | 179.6° | 180.0° |
| C15 | C3 | N4 | C5 | 178.6° | 180.0° |
| C15 | C3 | C2 | H3 | 0.4° | 0.3° |
| C28 | C27 | C26 | H21 | 180.0° | 180.0° |
| C28 | C27 | C26 | H20 | 179.4° | 180.0° |
| C26 | C27 | C28 | H22 | 179.3° | 180.0° |
| C3 | C2 | C1 | H3 | 180.0° | 179.8° |
| C2 | C3 | N4 | C5 | 1.0° | 0.0° |
| C3 | C2 | C1 | C6 | 1.4° | 0.3° |
| C3 | C2 | C1 | H7 | 178.6° | 179.7° |
| N4 | C3 | C2 | C1 | 2.0° | 0.0° |
| C3 | N4 | C5 | C6 | 0.6° | 0.3° |
| C3 | N4 | C5 | N7 | 178.7° | 180.0° |
| N4 | C3 | C2 | H3 | 178.0° | 179.8° |
| C2 | C1 | C6 | H7 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| N4 | C5 | C6 | C1 | 1.2° | 0.6° |
| N4 | C5 | C6 | N7 | 179.3° | 179.6° |
| N4 | C5 | N7 | C8 | 1.5° | 180.0° |
| N4 | C5 | C6 | H6 | 178.8° | 180.0° |
| N4 | C5 | N7 | H8 | 122.9° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | N7 | 178.1° | 179.8° |
| C6 | C1 | C2 | H3 | 178.6° | 180.0° |
| C6 | C5 | N7 | C8 | 179.2° | 0.4° |
| C5 | C6 | C1 | H7 | 179.8° | 179.5° |
| C6 | C5 | N7 | H8 | 57.7° | 179.8° |
| C5 | N7 | C8 | C9 | 99.2° | 84.9° |
| C5 | N7 | C8 | H8 | 121.4° | 179.9° |
| C5 | N7 | C8 | C13 | 132.2° | 155.0° |
| N7 | C5 | C6 | H6 | 1.9° | 0.3° |
| C5 | N7 | C8 | H9 | 15.9° | 35.0° |
| C9 | C8 | N7 | C13 | 128.6° | 120.0° |
| C9 | C8 | N7 | H9 | 115.1° | 120.0° |
| C9 | C8 | C13 | H9 | 114.7° | 120.0° |
| C8 | C9 | C10 | H1 | 119.9° | 119.9° |
| C8 | C9 | C10 | H2 | 120.0° | 120.0° |
| C9 | C8 | C13 | C12 | 49.9° | 60.0° |
| C8 | C9 | C10 | C11 | 63.6° | 60.0° |
| C8 | C9 | H1 | H2 | 120.1° | 120.0° |
| C8 | C9 | C10 | H4 | 176.8° | 180.0° |
| C8 | C9 | C10 | H5 | 56.1° | 60.0° |
| C9 | C8 | N7 | H8 | 22.2° | 95.0° |
| C9 | C8 | C13 | H13 | 170.5° | 180.0° |
| C9 | C8 | C13 | H14 | 70.8° | 60.0° |
| N7 | C8 | C13 | H9 | 116.9° | 120.0° |
| N7 | C8 | C9 | C10 | 72.0° | 60.0° |
| N7 | C8 | C13 | C12 | 78.6° | 60.0° |
| N7 | C8 | C9 | H1 | 168.1° | 60.0° |
| N7 | C8 | C9 | H2 | 48.0° | 180.0° |
| N7 | C8 | C13 | H13 | 42.1° | 60.0° |
| N7 | C8 | C13 | H14 | 160.8° | 180.0° |
| C13 | C8 | C9 | C10 | 57.9° | 60.0° |
| C8 | C13 | C12 | H13 | 120.7° | 120.0° |
| C8 | C13 | C12 | H14 | 120.7° | 120.0° |
| C8 | C13 | C12 | C11 | 46.4° | 60.0° |
| C8 | C13 | C12 | N14 | 169.5° | 180.0° |
| C13 | C8 | C9 | H1 | 62.0° | 180.0° |
| C13 | C8 | C9 | H2 | 177.9° | 60.0° |
| C13 | C8 | N7 | H8 | 106.4° | 25.1° |
| C8 | C13 | C12 | H12 | 71.6° | 60.1° |
| C8 | C13 | H13 | H14 | 117.9° | 120.0° |
| C9 | C10 | C11 | H4 | 119.7° | 120.0° |
| C9 | C10 | C11 | H5 | 119.6° | 120.0° |
| C9 | C10 | C11 | C12 | 63.1° | 60.0° |
| C10 | C9 | H1 | H2 | 120.2° | 120.1° |
| C9 | C10 | H4 | H5 | 121.0° | 120.0° |
| C10 | C9 | C8 | H9 | 172.5° | 180.0° |
| C9 | C10 | C11 | H10 | 57.4° | 60.0° |
| C9 | C10 | C11 | H11 | 176.4° | 180.0° |
| C13 | C12 | C11 | C10 | 53.9° | 60.0° |
| C13 | C12 | C11 | N14 | 122.2° | 120.0° |
| C13 | C12 | C11 | H12 | 118.0° | 120.0° |
| C13 | C12 | N14 | H12 | 118.5° | 120.0° |
| C12 | C13 | C8 | H9 | 164.6° | 180.0° |
| C13 | C12 | C11 | H10 | 66.5° | 60.0° |
| C13 | C12 | C11 | H11 | 174.4° | 180.0° |
| C12 | C13 | H13 | H14 | 117.9° | 120.0° |
| C13 | C12 | N14 | H15 | 180.0° | 180.0° |
| C13 | C12 | N14 | H16 | 60.0° | 56.0° |
| C10 | C11 | C12 | H10 | 120.5° | 120.0° |
| C10 | C11 | C12 | H11 | 120.5° | 120.0° |
| C10 | C11 | C12 | N14 | 176.2° | 180.0° |
| C11 | C10 | C9 | H1 | 56.4° | 179.9° |
| C11 | C10 | C9 | H2 | 176.5° | 60.0° |
| C11 | C10 | H4 | H5 | 121.0° | 120.0° |
| C10 | C11 | H10 | H11 | 118.5° | 120.0° |
| C10 | C11 | C12 | H12 | 64.1° | 60.1° |
| C11 | C12 | N14 | H12 | 119.3° | 120.0° |
| C12 | C11 | C10 | H4 | 177.3° | 180.0° |
| C12 | C11 | C10 | H5 | 56.6° | 60.0° |
| C12 | C11 | H10 | H11 | 118.6° | 120.0° |
| C11 | C12 | C13 | H13 | 167.1° | 180.0° |
| C11 | C12 | C13 | H14 | 74.3° | 60.0° |
| C11 | C12 | N14 | H15 | 57.8° | 59.9° |
| C11 | C12 | N14 | H16 | 177.8° | 176.1° |
| N14 | C12 | C11 | H10 | 55.7° | 60.0° |
| N14 | C12 | C11 | H11 | 63.3° | 60.0° |
| N14 | C12 | C13 | H13 | 69.8° | 60.0° |
| N14 | C12 | C13 | H14 | 48.9° | 60.0° |
| C12 | N14 | H15 | H16 | 120.0° | 124.0° |
| H1 | C9 | C10 | H4 | 63.3° | 60.1° |
| H1 | C9 | C10 | H5 | 176.0° | 59.9° |
| H1 | C9 | C8 | H9 | 52.5° | 60.0° |
| H2 | C9 | C10 | H4 | 56.8° | 60.0° |
| H2 | C9 | C10 | H5 | 63.9° | 180.0° |
| H2 | C9 | C8 | H9 | 67.5° | 60.0° |
| H3 | C2 | C1 | H7 | 1.4° | 0.0° |
| H4 | C10 | C11 | H10 | 62.2° | 60.0° |
| H4 | C10 | C11 | H11 | 56.8° | 60.0° |
| H5 | C10 | C11 | H10 | 177.1° | 180.0° |
| H5 | C10 | C11 | H11 | 63.9° | 60.0° |
| H6 | C6 | C1 | H7 | 0.2° | 0.0° |
| H8 | N7 | C8 | H9 | 137.3° | 145.1° |
| H9 | C8 | C13 | H13 | 74.8° | 60.0° |
| H9 | C8 | C13 | H14 | 43.9° | 60.0° |
| H10 | C11 | C12 | H12 | 175.4° | 180.0° |
| H11 | C11 | C12 | H12 | 56.4° | 60.0° |
| H12 | C12 | C13 | H13 | 49.1° | 59.9° |
| H12 | C12 | C13 | H14 | 167.8° | 179.9° |
| H12 | C12 | N14 | H15 | 61.5° | 60.0° |
| H12 | C12 | N14 | H16 | 58.5° | 63.9° |
| H20 | C26 | C27 | H21 | 0.6° | 0.0° |
| H21 | C27 | C28 | H22 | 0.6° | 0.1° |
