3QY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N26 | N28 | sing | 1.40Å | 1.40Å | Aromatic |
| N26 | C25 | sing | 1.35Å | 1.35Å | Aromatic |
| N28 | C29 | doub | 1.31Å | 1.31Å | Aromatic |
| C25 | C24 | doub | 1.37Å | 1.37Å | Aromatic |
| C29 | C24 | sing | 1.41Å | 1.41Å | Aromatic |
| C24 | C21 | sing | 1.48Å | 1.48Å | |
| C21 | C20 | doub | 1.36Å | 1.36Å | Aromatic |
| C21 | N22 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.46Å | 1.47Å | Aromatic |
| N22 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.42Å | Aromatic |
| C19 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | N31 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| N31 | C16 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| C16 | N15 | sing | 1.39Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| O2 | C3 | sing | 1.43Å | 1.44Å | |
| C5 | N6 | sing | 1.47Å | 1.48Å | |
| C3 | C8 | sing | 1.53Å | 1.55Å | |
| N15 | C13 | sing | 1.39Å | 1.40Å | |
| N14 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| N14 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| N6 | C9 | sing | 1.38Å | 1.40Å | |
| N6 | C7 | sing | 1.47Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N10 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| N22 | H18 | sing | 0.97Å | 1.00Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| N26 | H20 | sing | 0.97Å | 1.00Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C30 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N28 | N26 | C25 | 108.4° | 108.2° |
| N26 | N28 | C29 | 108.3° | 108.6° |
| N28 | N26 | H20 | 125.8° | 125.9° |
| N26 | C25 | C24 | 107.7° | 107.6° |
| N26 | C25 | H19 | 126.1° | 126.2° |
| C25 | N26 | H20 | 125.8° | 125.9° |
| N28 | C29 | C24 | 108.5° | 108.1° |
| N28 | C29 | H21 | 125.8° | 125.9° |
| C25 | C24 | C29 | 107.2° | 107.5° |
| C25 | C24 | C21 | 125.5° | 126.3° |
| C24 | C25 | H19 | 126.2° | 126.2° |
| C29 | C24 | C21 | 127.3° | 126.2° |
| C24 | C29 | H21 | 125.8° | 126.0° |
| C24 | C21 | C20 | 128.1° | 125.2° |
| C24 | C21 | N22 | 122.4° | 125.2° |
| C20 | C21 | N22 | 109.5° | 109.6° |
| C21 | C20 | C19 | 107.0° | 106.9° |
| C21 | C20 | H17 | 126.5° | 126.5° |
| C21 | N22 | C18 | 110.2° | 109.8° |
| C21 | N22 | H18 | 124.9° | 125.1° |
| C20 | C19 | C18 | 105.7° | 106.2° |
| C20 | C19 | C30 | 136.1° | 134.6° |
| C19 | C20 | H17 | 126.5° | 126.6° |
| N22 | C18 | C19 | 107.6° | 107.4° |
| N22 | C18 | C17 | 133.4° | 134.3° |
| C18 | N22 | H18 | 124.9° | 125.0° |
| C18 | C19 | C30 | 118.2° | 119.2° |
| C19 | C18 | C17 | 119.0° | 118.2° |
| C19 | C30 | N31 | 120.2° | 120.3° |
| C19 | C30 | H22 | 119.9° | 119.9° |
| C18 | C17 | C16 | 119.6° | 118.9° |
| C18 | C17 | H16 | 120.2° | 120.6° |
| C30 | N31 | C16 | 123.1° | 122.1° |
| N31 | C30 | H22 | 119.9° | 119.9° |
| C17 | C16 | N31 | 119.8° | 121.3° |
| C17 | C16 | N15 | 121.8° | 119.3° |
| C16 | C17 | H16 | 120.2° | 120.6° |
| N31 | C16 | N15 | 118.4° | 119.3° |
| C1 | O2 | C3 | 120.0° | 114.0° |
| O2 | C1 | H12 | 109.5° | 109.5° |
| O2 | C1 | H13 | 109.5° | 109.5° |
| O2 | C1 | H14 | 109.5° | 109.5° |
| C16 | N15 | C13 | 128.2° | 120.0° |
| C16 | N15 | H15 | 115.9° | 120.0° |
| C5 | C4 | C3 | 110.5° | 109.3° |
| C4 | C5 | N6 | 110.8° | 109.5° |
| C5 | C4 | H1 | 109.2° | 109.5° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C4 | C5 | H3 | 109.2° | 109.4° |
| C4 | C5 | H4 | 109.2° | 109.5° |
| C4 | C3 | O2 | 114.4° | 109.6° |
| C4 | C3 | C8 | 114.1° | 109.1° |
| C3 | C4 | H1 | 109.2° | 109.5° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C4 | C3 | H11 | 103.6° | 109.5° |
| O2 | C3 | C8 | 114.8° | 109.5° |
| O2 | C3 | H11 | 104.5° | 109.6° |
| C5 | N6 | C9 | 113.0° | 111.0° |
| C5 | N6 | C7 | 112.6° | 111.2° |
| N6 | C5 | H3 | 109.2° | 109.5° |
| N6 | C5 | H4 | 109.2° | 109.5° |
| C3 | C8 | C7 | 110.5° | 109.3° |
| C3 | C8 | H8 | 109.2° | 109.5° |
| C3 | C8 | H9 | 109.2° | 109.5° |
| C8 | C3 | H11 | 103.5° | 109.5° |
| N15 | C13 | N14 | 123.2° | 120.5° |
| N15 | C13 | C12 | 118.6° | 120.5° |
| C13 | N15 | H15 | 115.9° | 120.0° |
| C13 | N14 | C9 | 122.1° | 120.7° |
| N14 | C13 | C12 | 118.3° | 119.0° |
| N14 | C9 | N6 | 118.7° | 119.2° |
| N14 | C9 | N10 | 119.9° | 121.6° |
| C9 | N6 | C7 | 115.7° | 111.0° |
| N6 | C9 | N10 | 121.5° | 119.2° |
| N6 | C7 | C8 | 110.5° | 109.5° |
| N6 | C7 | H6 | 109.2° | 109.5° |
| N6 | C7 | H7 | 109.2° | 109.5° |
| C8 | C7 | H6 | 109.2° | 109.5° |
| C8 | C7 | H7 | 109.2° | 109.5° |
| C7 | C8 | H8 | 109.2° | 109.5° |
| C7 | C8 | H9 | 109.2° | 109.5° |
| C13 | C12 | C11 | 118.6° | 118.5° |
| C13 | C12 | H10 | 120.7° | 120.7° |
| C9 | N10 | C11 | 121.7° | 120.9° |
| C12 | C11 | N10 | 119.4° | 119.3° |
| C12 | C11 | H5 | 120.3° | 120.3° |
| C11 | C12 | H10 | 120.7° | 120.8° |
| N10 | C11 | H5 | 120.3° | 120.3° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.4° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.4° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N28 | N26 | C25 | H20 | 180.0° | 179.7° |
| N28 | N26 | C25 | C24 | 0.1° | 0.0° |
| N26 | N28 | C29 | C24 | 1.3° | 0.4° |
| N28 | N26 | C25 | H19 | 179.9° | 179.9° |
| N26 | N28 | C29 | H21 | 178.7° | 179.9° |
| C25 | N26 | N28 | C29 | 0.9° | 0.3° |
| N26 | C25 | C24 | H19 | 180.0° | 179.9° |
| N26 | C25 | C24 | C29 | 0.7° | 0.2° |
| N26 | C25 | C24 | C21 | 179.5° | 180.0° |
| N28 | C29 | C24 | C25 | 1.2° | 0.4° |
| N28 | C29 | C24 | H21 | 180.0° | 179.6° |
| N28 | C29 | C24 | C21 | 180.0° | 179.8° |
| C29 | N28 | N26 | H20 | 179.1° | 180.0° |
| C25 | C24 | C29 | C21 | 178.8° | 179.8° |
| C25 | C24 | C21 | C20 | 107.8° | 0.0° |
| C25 | C24 | C21 | N22 | 70.1° | 180.0° |
| C24 | C25 | N26 | H20 | 179.9° | 179.7° |
| C25 | C24 | C29 | H21 | 178.8° | 179.9° |
| C29 | C24 | C21 | C20 | 73.6° | 179.8° |
| C29 | C24 | C21 | N22 | 108.5° | 0.3° |
| C29 | C24 | C25 | H19 | 179.3° | 179.8° |
| C24 | C21 | C20 | N22 | 178.1° | 180.0° |
| C24 | C21 | C20 | C19 | 177.9° | 180.0° |
| C24 | C21 | N22 | C18 | 178.6° | 180.0° |
| C24 | C21 | C20 | H17 | 2.1° | 0.0° |
| C24 | C21 | N22 | H18 | 1.5° | 0.0° |
| C21 | C24 | C25 | H19 | 0.5° | 0.0° |
| C21 | C24 | C29 | H21 | 0.0° | 0.2° |
| C21 | C20 | C19 | H17 | 180.0° | 179.9° |
| C20 | C21 | N22 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | C18 | 0.6° | 0.1° |
| C21 | C20 | C19 | C30 | 179.0° | 180.0° |
| C20 | C21 | N22 | H18 | 179.7° | 179.9° |
| N22 | C21 | C20 | C19 | 0.2° | 0.1° |
| C21 | N22 | C18 | H18 | 180.0° | 180.0° |
| C21 | N22 | C18 | C19 | 0.7° | 0.0° |
| C21 | N22 | C18 | C17 | 179.6° | 180.0° |
| N22 | C21 | C20 | H17 | 179.8° | 180.0° |
| C20 | C19 | C18 | N22 | 0.8° | 0.1° |
| C20 | C19 | C18 | C30 | 178.8° | 179.9° |
| C20 | C19 | C18 | C17 | 179.5° | 180.0° |
| C20 | C19 | C30 | N31 | 179.7° | 179.6° |
| C20 | C19 | C30 | H22 | 0.4° | 0.0° |
| N22 | C18 | C19 | C17 | 179.7° | 180.0° |
| N22 | C18 | C19 | C30 | 179.5° | 180.0° |
| N22 | C18 | C17 | C16 | 178.8° | 180.0° |
| N22 | C18 | C17 | H16 | 1.2° | 0.0° |
| C18 | C19 | C30 | N31 | 2.1° | 0.3° |
| C19 | C18 | C17 | C16 | 0.8° | 0.1° |
| C19 | C18 | C17 | H16 | 179.2° | 179.9° |
| C18 | C19 | C20 | H17 | 179.4° | 180.0° |
| C19 | C18 | N22 | H18 | 179.3° | 180.0° |
| C18 | C19 | C30 | H22 | 177.9° | 180.0° |
| C30 | C19 | C18 | C17 | 0.7° | 0.0° |
| C19 | C30 | N31 | H22 | 180.0° | 179.6° |
| C19 | C30 | N31 | C16 | 1.9° | 0.7° |
| C30 | C19 | C20 | H17 | 1.0° | 0.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | N31 | 1.1° | 0.3° |
| C18 | C17 | C16 | N15 | 179.5° | 180.0° |
| C17 | C18 | N22 | H18 | 0.4° | 0.0° |
| C30 | N31 | C16 | C17 | 0.3° | 0.6° |
| C30 | N31 | C16 | N15 | 178.2° | 179.6° |
| C17 | C16 | N31 | N15 | 178.5° | 179.7° |
| C17 | C16 | N15 | C13 | 7.3° | 174.8° |
| C17 | C16 | N15 | H15 | 172.8° | 5.2° |
| N31 | C16 | N15 | C13 | 174.3° | 4.9° |
| N31 | C16 | N15 | H15 | 5.7° | 175.1° |
| N31 | C16 | C17 | H16 | 178.9° | 179.8° |
| C16 | N31 | C30 | H22 | 178.1° | 179.7° |
| C1 | O2 | C3 | C4 | 65.9° | 150.0° |
| C1 | O2 | C3 | C8 | 68.8° | 90.3° |
| C1 | O2 | C3 | H11 | 178.5° | 29.8° |
| O2 | C1 | H12 | H13 | 120.0° | 120.0° |
| O2 | C1 | H12 | H14 | 120.0° | 120.0° |
| O2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C16 | N15 | C13 | H15 | 180.0° | 180.0° |
| C16 | N15 | C13 | N14 | 2.5° | 5.3° |
| C16 | N15 | C13 | C12 | 177.9° | 174.7° |
| N15 | C16 | C17 | H16 | 0.5° | 0.0° |
| C5 | C4 | C3 | H1 | 120.1° | 119.9° |
| C5 | C4 | C3 | H2 | 120.1° | 120.0° |
| C5 | C4 | C3 | O2 | 176.2° | 177.6° |
| C4 | C5 | N6 | H3 | 120.2° | 120.0° |
| C4 | C5 | N6 | H4 | 120.2° | 120.0° |
| C5 | C4 | C3 | C8 | 48.7° | 57.6° |
| C4 | C5 | N6 | C9 | 165.6° | 174.2° |
| C4 | C5 | N6 | C7 | 61.1° | 61.7° |
| C5 | C4 | H1 | H2 | 119.5° | 120.1° |
| C4 | C5 | H3 | H4 | 119.4° | 120.0° |
| C5 | C4 | C3 | H11 | 63.1° | 62.2° |
| C4 | C3 | O2 | C8 | 134.7° | 119.7° |
| C4 | C3 | O2 | H11 | 112.6° | 120.2° |
| C3 | C4 | C5 | N6 | 53.2° | 59.2° |
| C4 | C3 | C8 | H11 | 111.8° | 119.9° |
| C4 | C3 | C8 | C7 | 48.8° | 57.7° |
| C3 | C4 | H1 | H2 | 119.6° | 120.1° |
| C3 | C4 | C5 | H3 | 67.0° | 60.8° |
| C3 | C4 | C5 | H4 | 173.4° | 179.2° |
| C4 | C3 | C8 | H8 | 71.3° | 177.6° |
| C4 | C3 | C8 | H9 | 169.0° | 62.3° |
| O2 | C3 | C8 | H11 | 113.3° | 120.2° |
| O2 | C3 | C8 | C7 | 176.3° | 177.6° |
| O2 | C3 | C4 | H1 | 63.6° | 57.6° |
| O2 | C3 | C4 | H2 | 56.1° | 62.5° |
| O2 | C3 | C8 | H8 | 63.6° | 62.5° |
| O2 | C3 | C8 | H9 | 56.1° | 57.6° |
| C3 | O2 | C1 | H12 | 180.0° | 180.0° |
| C3 | O2 | C1 | H13 | 60.0° | 60.0° |
| C3 | O2 | C1 | H14 | 60.0° | 60.0° |
| C5 | N6 | C9 | N14 | 65.8° | 180.0° |
| C5 | N6 | C9 | C7 | 131.8° | 124.2° |
| C5 | N6 | C7 | C8 | 61.1° | 61.8° |
| C5 | N6 | C9 | N10 | 114.4° | 0.0° |
| N6 | C5 | C4 | H1 | 66.9° | 60.8° |
| N6 | C5 | C4 | H2 | 173.4° | 179.1° |
| N6 | C5 | H3 | H4 | 119.4° | 120.0° |
| C5 | N6 | C7 | H6 | 59.1° | 178.2° |
| C5 | N6 | C7 | H7 | 178.7° | 58.2° |
| C3 | C8 | C7 | N6 | 53.3° | 59.2° |
| C3 | C8 | C7 | H8 | 120.2° | 119.9° |
| C3 | C8 | C7 | H9 | 120.1° | 120.0° |
| C8 | C3 | C4 | H1 | 71.4° | 62.3° |
| C8 | C3 | C4 | H2 | 168.8° | 177.6° |
| C3 | C8 | C7 | H6 | 66.8° | 179.2° |
| C3 | C8 | C7 | H7 | 173.5° | 60.8° |
| C3 | C8 | H8 | H9 | 119.5° | 120.1° |
| N15 | C13 | N14 | C12 | 179.6° | 180.0° |
| N15 | C13 | N14 | C9 | 179.0° | 179.8° |
| N15 | C13 | C12 | C11 | 179.8° | 180.0° |
| N15 | C13 | C12 | H10 | 0.2° | 0.0° |
| C13 | N14 | C9 | N6 | 178.9° | 179.7° |
| C13 | N14 | C9 | N10 | 1.2° | 0.3° |
| N14 | C13 | C12 | C11 | 0.6° | 0.0° |
| N14 | C13 | C12 | H10 | 179.4° | 180.0° |
| N14 | C13 | N15 | H15 | 177.5° | 174.7° |
| N14 | C9 | N6 | N10 | 179.9° | 180.0° |
| N14 | C9 | N6 | C7 | 162.4° | 55.8° |
| C9 | N14 | C13 | C12 | 1.4° | 0.2° |
| N14 | C9 | N10 | C11 | 0.2° | 0.1° |
| C9 | N6 | C7 | C8 | 166.9° | 174.2° |
| N6 | C9 | N10 | C11 | 179.9° | 179.9° |
| C9 | N6 | C5 | H3 | 74.2° | 65.8° |
| C9 | N6 | C5 | H4 | 45.3° | 54.2° |
| C9 | N6 | C7 | H6 | 72.9° | 54.2° |
| C9 | N6 | C7 | H7 | 46.7° | 65.8° |
| N6 | C7 | C8 | H6 | 120.2° | 120.0° |
| N6 | C7 | C8 | H7 | 120.2° | 120.0° |
| C7 | N6 | C9 | N10 | 17.4° | 124.2° |
| C7 | N6 | C5 | H3 | 59.1° | 58.2° |
| C7 | N6 | C5 | H4 | 178.6° | 178.2° |
| N6 | C7 | H6 | H7 | 119.5° | 120.0° |
| N6 | C7 | C8 | H8 | 66.8° | 179.1° |
| N6 | C7 | C8 | H9 | 173.5° | 60.8° |
| C8 | C7 | H6 | H7 | 119.5° | 120.0° |
| C7 | C8 | H8 | H9 | 119.6° | 120.1° |
| C7 | C8 | C3 | H11 | 63.0° | 62.2° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 0.4° | 0.2° |
| C13 | C12 | C11 | H5 | 179.6° | 180.0° |
| C12 | C13 | N15 | H15 | 2.1° | 5.3° |
| C9 | N10 | C11 | C12 | 0.6° | 0.2° |
| C9 | N10 | C11 | H5 | 179.4° | 180.0° |
| C12 | C11 | N10 | H5 | 180.0° | 179.8° |
| N10 | C11 | C12 | H10 | 179.6° | 179.8° |
| H1 | C4 | C5 | H3 | 172.9° | 179.2° |
| H1 | C4 | C5 | H4 | 53.3° | 59.3° |
| H1 | C4 | C3 | H11 | 176.8° | 177.9° |
| H2 | C4 | C5 | H3 | 53.2° | 59.1° |
| H2 | C4 | C5 | H4 | 66.4° | 60.8° |
| H2 | C4 | C3 | H11 | 57.0° | 57.8° |
| H5 | C11 | C12 | H10 | 0.4° | 0.0° |
| H6 | C7 | C8 | H8 | 173.0° | 60.9° |
| H6 | C7 | C8 | H9 | 53.3° | 59.2° |
| H7 | C7 | C8 | H8 | 53.3° | 59.1° |
| H7 | C7 | C8 | H9 | 66.3° | 179.2° |
| H8 | C8 | C3 | H11 | 176.8° | 57.7° |
| H9 | C8 | C3 | H11 | 57.2° | 177.8° |
| H12 | C1 | H13 | H14 | 119.9° | 120.0° |
| H19 | C25 | N26 | H20 | 0.1° | 0.2° |
