3YT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C27 | N28 | doub | 1.31Å | 1.25Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| N28 | N24 | sing | 1.29Å | 1.32Å | Aromatic |
| C26 | N25 | doub | 1.31Å | 1.24Å | Aromatic |
| C7 | N8 | sing | 1.46Å | 1.44Å | |
| C7 | C2 | sing | 1.53Å | 1.55Å | |
| N24 | N25 | sing | 1.29Å | 1.35Å | Aromatic |
| N24 | C22 | sing | 1.40Å | 1.34Å | |
| N8 | C9 | sing | 1.38Å | 1.34Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C9 | N29 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N10 | sing | 1.33Å | 1.33Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| N29 | C16 | sing | 1.33Å | 1.34Å | Aromatic |
| N10 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N17 | sing | 1.38Å | 1.34Å | |
| C16 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
| C18 | N17 | sing | 1.40Å | 1.32Å | |
| C18 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.48Å | |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | N14 | sing | 1.35Å | 1.28Å | |
| C13 | O15 | doub | 1.22Å | 1.19Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| N8 | H21 | sing | 0.97Å | 1.00Å | |
| N14 | H22 | sing | 0.97Å | 1.00Å | |
| N14 | H23 | sing | 0.97Å | 1.00Å | |
| N17 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 106.5° | 109.5° |
| C5 | C6 | C7 | 109.8° | 109.5° |
| C6 | C5 | H16 | 110.2° | 109.5° |
| C6 | C5 | H17 | 110.2° | 109.4° |
| C5 | C6 | H18 | 109.4° | 109.5° |
| C5 | C6 | H19 | 109.4° | 109.5° |
| C5 | C4 | C3 | 111.5° | 109.5° |
| C5 | C4 | H14 | 109.0° | 109.5° |
| C5 | C4 | H15 | 109.0° | 109.4° |
| C4 | C5 | H16 | 110.2° | 109.5° |
| C4 | C5 | H17 | 110.2° | 109.4° |
| C6 | C7 | N8 | 109.8° | 109.5° |
| C6 | C7 | C2 | 111.4° | 109.4° |
| C7 | C6 | H18 | 109.4° | 109.5° |
| C7 | C6 | H19 | 109.4° | 109.5° |
| C6 | C7 | H20 | 107.6° | 109.5° |
| N28 | C27 | C26 | 106.6° | 105.9° |
| C27 | N28 | N24 | 109.8° | 108.8° |
| N28 | C27 | H10 | 126.7° | 127.0° |
| C27 | C26 | N25 | 105.6° | 105.9° |
| C27 | C26 | H9 | 127.2° | 127.1° |
| C26 | C27 | H10 | 126.7° | 127.1° |
| C4 | C3 | C2 | 112.4° | 109.4° |
| C4 | C3 | H2 | 108.7° | 109.5° |
| C4 | C3 | H3 | 108.7° | 109.5° |
| C3 | C4 | H14 | 109.0° | 109.5° |
| C3 | C4 | H15 | 109.0° | 109.4° |
| N28 | N24 | N25 | 107.6° | 110.8° |
| N28 | N24 | C22 | 128.5° | 124.7° |
| C26 | N25 | N24 | 110.3° | 108.7° |
| N25 | C26 | H9 | 127.2° | 127.0° |
| N8 | C7 | C2 | 111.8° | 109.5° |
| C7 | N8 | C9 | 122.7° | 120.0° |
| N8 | C7 | H20 | 108.8° | 109.5° |
| C7 | N8 | H21 | 106.1° | 120.0° |
| C7 | C2 | C3 | 109.7° | 109.5° |
| C7 | C2 | N1 | 109.6° | 109.5° |
| C7 | C2 | H1 | 109.4° | 109.5° |
| C2 | C7 | H20 | 107.4° | 109.5° |
| N25 | N24 | C22 | 123.8° | 124.6° |
| N24 | C22 | C23 | 125.8° | 120.0° |
| N24 | C22 | C21 | 116.2° | 120.1° |
| N8 | C9 | N29 | 120.3° | 119.0° |
| N8 | C9 | N10 | 118.0° | 119.0° |
| C9 | N8 | H21 | 106.1° | 120.0° |
| C3 | C2 | N1 | 107.9° | 109.4° |
| C3 | C2 | H1 | 109.6° | 109.5° |
| C2 | C3 | H2 | 108.7° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| N1 | C2 | H1 | 110.6° | 109.5° |
| C2 | N1 | H11 | 109.5° | 111.0° |
| C2 | N1 | H12 | 109.5° | 111.0° |
| N29 | C9 | N10 | 121.6° | 122.0° |
| C9 | N29 | C16 | 120.3° | 120.8° |
| C9 | N10 | C11 | 121.6° | 121.1° |
| C23 | C22 | C21 | 117.9° | 119.9° |
| C22 | C23 | C18 | 120.4° | 119.9° |
| C22 | C23 | H8 | 119.8° | 120.1° |
| C22 | C21 | C20 | 121.4° | 120.1° |
| C22 | C21 | H7 | 119.3° | 120.0° |
| C23 | C18 | N17 | 124.1° | 120.1° |
| C23 | C18 | C19 | 119.6° | 119.9° |
| C18 | C23 | H8 | 119.8° | 120.0° |
| N29 | C16 | N17 | 123.7° | 120.6° |
| N29 | C16 | C12 | 118.1° | 118.8° |
| N10 | C11 | C12 | 117.7° | 119.1° |
| N10 | C11 | H4 | 121.1° | 120.4° |
| C21 | C20 | C19 | 119.6° | 120.2° |
| C21 | C20 | H6 | 120.2° | 119.9° |
| C20 | C21 | H7 | 119.3° | 119.9° |
| N17 | C16 | C12 | 118.2° | 120.6° |
| C16 | N17 | C18 | 128.4° | 120.0° |
| C16 | N17 | H24 | 115.8° | 120.0° |
| C16 | C12 | C11 | 120.7° | 118.2° |
| C16 | C12 | C13 | 120.2° | 120.9° |
| N17 | C18 | C19 | 116.3° | 120.0° |
| C18 | N17 | H24 | 115.8° | 119.9° |
| C18 | C19 | C20 | 121.0° | 120.0° |
| C18 | C19 | H5 | 119.5° | 120.0° |
| C11 | C12 | C13 | 119.1° | 120.9° |
| C12 | C11 | H4 | 121.2° | 120.5° |
| C12 | C13 | N14 | 115.9° | 120.0° |
| C12 | C13 | O15 | 118.3° | 120.0° |
| C20 | C19 | H5 | 119.5° | 120.0° |
| C19 | C20 | H6 | 120.2° | 119.9° |
| N14 | C13 | O15 | 125.6° | 120.1° |
| C13 | N14 | H22 | 120.0° | 120.0° |
| C13 | N14 | H23 | 120.0° | 119.9° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H11 | N1 | H12 | 109.5° | 111.0° |
| H14 | C4 | H15 | 109.5° | 109.5° |
| H16 | C5 | H17 | 109.4° | 109.5° |
| H18 | C6 | H19 | 109.4° | 109.5° |
| H22 | N14 | H23 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H16 | 119.5° | 120.1° |
| C6 | C5 | C4 | H17 | 119.5° | 119.9° |
| C5 | C6 | C7 | H18 | 120.1° | 120.0° |
| C5 | C6 | C7 | H19 | 120.1° | 120.0° |
| C6 | C5 | C4 | C3 | 60.8° | 60.0° |
| C5 | C6 | C7 | N8 | 174.1° | 60.0° |
| C5 | C6 | C7 | C2 | 61.5° | 60.0° |
| C6 | C5 | C4 | H14 | 59.5° | 60.0° |
| C6 | C5 | C4 | H15 | 178.9° | 179.9° |
| C6 | C5 | H16 | H17 | 121.4° | 120.0° |
| C5 | C6 | H18 | H19 | 119.9° | 120.0° |
| C5 | C6 | C7 | H20 | 55.9° | 180.0° |
| C4 | C5 | C6 | C7 | 63.1° | 60.0° |
| C5 | C4 | C3 | H14 | 120.3° | 120.0° |
| C5 | C4 | C3 | H15 | 120.3° | 119.9° |
| C5 | C4 | C3 | C2 | 56.5° | 60.0° |
| C5 | C4 | C3 | H2 | 177.0° | 180.0° |
| C5 | C4 | C3 | H3 | 63.9° | 60.0° |
| C5 | C4 | H14 | H15 | 119.1° | 120.0° |
| C4 | C5 | H16 | H17 | 121.4° | 120.0° |
| C4 | C5 | C6 | H18 | 176.8° | 60.0° |
| C4 | C5 | C6 | H19 | 56.9° | 180.0° |
| C6 | C7 | N8 | C2 | 124.2° | 120.0° |
| C6 | C7 | N8 | H20 | 117.4° | 120.0° |
| C6 | C7 | C2 | H20 | 117.6° | 120.0° |
| C6 | C7 | N8 | C9 | 149.6° | 85.0° |
| C6 | C7 | C2 | C3 | 53.8° | 60.0° |
| C6 | C7 | C2 | N1 | 64.5° | 180.0° |
| C6 | C7 | C2 | H1 | 174.1° | 60.0° |
| C7 | C6 | C5 | H16 | 177.3° | 180.0° |
| C7 | C6 | C5 | H17 | 56.4° | 59.9° |
| C7 | C6 | H18 | H19 | 119.8° | 120.0° |
| C6 | C7 | N8 | H21 | 27.7° | 95.0° |
| N28 | C27 | C26 | H10 | 180.0° | 180.0° |
| N28 | C27 | C26 | N25 | 0.8° | 0.0° |
| C27 | N28 | N24 | N25 | 1.8° | 0.4° |
| C27 | N28 | N24 | C22 | 177.2° | 180.0° |
| N28 | C27 | C26 | H9 | 179.2° | 179.7° |
| C26 | C27 | N28 | N24 | 0.6° | 0.2° |
| C27 | C26 | N25 | H9 | 180.0° | 179.7° |
| C27 | C26 | N25 | N24 | 1.9° | 0.2° |
| C4 | C3 | C2 | C7 | 51.1° | 60.0° |
| C4 | C3 | C2 | H2 | 120.4° | 120.0° |
| C4 | C3 | C2 | H3 | 120.4° | 120.0° |
| C4 | C3 | C2 | N1 | 68.3° | 180.0° |
| C4 | C3 | C2 | H1 | 171.3° | 60.0° |
| C4 | C3 | H2 | H3 | 118.6° | 120.0° |
| C3 | C4 | H14 | H15 | 119.1° | 120.0° |
| C3 | C4 | C5 | H16 | 179.6° | 180.0° |
| C3 | C4 | C5 | H17 | 58.7° | 59.9° |
| N28 | N24 | N25 | C26 | 2.4° | 0.4° |
| N28 | N24 | N25 | C22 | 175.6° | 179.7° |
| N28 | N24 | C22 | C23 | 12.8° | 0.4° |
| N28 | N24 | C22 | C21 | 170.2° | 178.9° |
| N24 | N28 | C27 | H10 | 179.3° | 179.8° |
| C26 | N25 | N24 | C22 | 178.0° | 180.0° |
| N25 | C26 | C27 | H10 | 179.2° | 180.0° |
| N8 | C7 | C2 | H20 | 119.2° | 120.0° |
| C7 | N8 | C9 | H21 | 121.8° | 180.0° |
| N8 | C7 | C2 | C3 | 177.0° | 60.0° |
| N8 | C7 | C2 | N1 | 58.7° | 60.0° |
| C7 | N8 | C9 | N29 | 6.8° | 180.0° |
| C7 | N8 | C9 | N10 | 171.8° | 0.8° |
| N8 | C7 | C2 | H1 | 62.7° | 180.0° |
| N8 | C7 | C6 | H18 | 54.0° | 180.0° |
| N8 | C7 | C6 | H19 | 65.8° | 60.0° |
| C2 | C7 | N8 | C9 | 86.3° | 155.0° |
| C7 | C2 | C3 | N1 | 119.3° | 120.0° |
| C7 | C2 | C3 | H1 | 120.2° | 120.0° |
| C7 | C2 | N1 | H1 | 120.7° | 120.0° |
| C7 | C2 | C3 | H2 | 171.5° | 180.0° |
| C7 | C2 | C3 | H3 | 69.4° | 60.0° |
| C7 | C2 | N1 | H11 | 180.0° | 180.0° |
| C7 | C2 | N1 | H12 | 60.0° | 56.0° |
| C2 | C7 | C6 | H18 | 178.4° | 60.0° |
| C2 | C7 | C6 | H19 | 58.5° | 180.0° |
| C2 | C7 | N8 | H21 | 151.9° | 25.0° |
| N25 | N24 | C22 | C23 | 161.9° | 180.0° |
| N25 | N24 | C22 | C21 | 15.1° | 0.7° |
| N24 | N25 | C26 | H9 | 178.1° | 179.9° |
| N24 | C22 | C23 | C21 | 177.0° | 179.4° |
| N24 | C22 | C23 | C18 | 176.0° | 180.0° |
| N24 | C22 | C21 | C20 | 178.2° | 179.7° |
| N24 | C22 | C21 | H7 | 1.8° | 0.3° |
| N24 | C22 | C23 | H8 | 4.0° | 0.6° |
| N8 | C9 | N29 | N10 | 178.5° | 179.2° |
| N8 | C9 | N29 | C16 | 178.2° | 180.0° |
| N8 | C9 | N10 | C11 | 178.6° | 179.7° |
| C9 | N8 | C7 | H20 | 32.1° | 35.0° |
| C3 | C2 | N1 | H1 | 119.9° | 120.0° |
| C2 | C3 | H2 | H3 | 118.7° | 120.0° |
| C3 | C2 | N1 | H11 | 60.6° | 60.0° |
| C3 | C2 | N1 | H12 | 179.4° | 176.1° |
| C2 | C3 | C4 | H14 | 63.8° | 60.0° |
| C2 | C3 | C4 | H15 | 176.8° | 179.9° |
| C3 | C2 | C7 | H20 | 63.8° | 180.0° |
| N1 | C2 | C3 | H2 | 52.1° | 60.0° |
| N1 | C2 | C3 | H3 | 171.3° | 60.0° |
| C2 | N1 | H11 | H12 | 120.0° | 123.9° |
| N1 | C2 | C7 | H20 | 177.9° | 60.0° |
| N29 | C9 | N10 | C11 | 0.0° | 0.5° |
| C9 | N29 | C16 | N17 | 177.6° | 179.4° |
| C9 | N29 | C16 | C12 | 0.7° | 0.5° |
| N29 | C9 | N8 | H21 | 115.1° | 0.0° |
| N10 | C9 | N29 | C16 | 0.3° | 0.8° |
| C9 | N10 | C11 | C12 | 0.1° | 0.1° |
| C9 | N10 | C11 | H4 | 179.9° | 179.7° |
| N10 | C9 | N8 | H21 | 66.4° | 179.2° |
| C22 | C23 | C18 | H8 | 180.0° | 179.4° |
| C23 | C22 | C21 | C20 | 0.9° | 0.4° |
| C22 | C23 | C18 | N17 | 178.6° | 179.7° |
| C22 | C23 | C18 | C19 | 1.1° | 0.6° |
| C23 | C22 | C21 | H7 | 179.1° | 179.7° |
| C21 | C22 | C23 | C18 | 1.0° | 0.6° |
| C22 | C21 | C20 | H7 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 2.7° | 0.0° |
| C22 | C21 | C20 | H6 | 177.3° | 179.9° |
| C21 | C22 | C23 | H8 | 179.0° | 180.0° |
| C23 | C18 | N17 | C16 | 20.5° | 143.2° |
| C23 | C18 | N17 | C19 | 177.5° | 179.8° |
| C23 | C18 | C19 | C20 | 0.6° | 0.2° |
| C23 | C18 | C19 | H5 | 179.4° | 179.7° |
| C23 | C18 | N17 | H24 | 159.5° | 36.8° |
| N29 | C16 | N17 | C12 | 178.3° | 180.0° |
| N29 | C16 | N17 | C18 | 11.9° | 7.0° |
| N29 | C16 | C12 | C11 | 0.9° | 0.0° |
| N29 | C16 | C12 | C13 | 179.0° | 180.0° |
| N29 | C16 | N17 | H24 | 168.1° | 173.0° |
| N10 | C11 | C12 | C16 | 0.5° | 0.3° |
| N10 | C11 | C12 | H4 | 180.0° | 179.7° |
| N10 | C11 | C12 | C13 | 178.7° | 179.7° |
| C21 | C20 | C19 | C18 | 2.5° | 0.1° |
| C21 | C20 | C19 | H6 | 180.0° | 179.9° |
| C21 | C20 | C19 | H5 | 177.5° | 180.0° |
| C16 | N17 | C18 | H24 | 180.0° | 180.0° |
| C16 | N17 | C18 | C19 | 162.0° | 37.0° |
| N17 | C16 | C12 | C11 | 177.5° | 180.0° |
| N17 | C16 | C12 | C13 | 0.6° | 0.0° |
| C12 | C16 | N17 | C18 | 166.4° | 173.0° |
| C16 | C12 | C11 | C13 | 178.1° | 180.0° |
| C16 | C12 | C13 | N14 | 173.9° | 174.3° |
| C16 | C12 | C13 | O15 | 10.4° | 5.7° |
| C16 | C12 | C11 | H4 | 179.5° | 180.0° |
| C12 | C16 | N17 | H24 | 13.6° | 7.0° |
| N17 | C18 | C19 | C20 | 177.0° | 180.0° |
| N17 | C18 | C19 | H5 | 3.0° | 0.0° |
| N17 | C18 | C23 | H8 | 1.4° | 0.3° |
| C18 | C19 | C20 | H5 | 180.0° | 180.0° |
| C18 | C19 | C20 | H6 | 177.4° | 180.0° |
| C19 | C18 | C23 | H8 | 178.9° | 179.9° |
| C19 | C18 | N17 | H24 | 18.0° | 143.0° |
| C11 | C12 | C13 | N14 | 7.9° | 5.7° |
| C11 | C12 | C13 | O15 | 167.8° | 174.3° |
| C12 | C13 | N14 | O15 | 175.4° | 180.0° |
| C13 | C12 | C11 | H4 | 1.4° | 0.0° |
| C12 | C13 | N14 | H22 | 175.3° | 0.0° |
| C12 | C13 | N14 | H23 | 4.7° | 180.0° |
| C19 | C20 | C21 | H7 | 177.3° | 180.0° |
| C13 | N14 | H22 | H23 | 180.0° | 180.0° |
| O15 | C13 | N14 | H22 | 0.0° | 180.0° |
| O15 | C13 | N14 | H23 | 180.0° | 0.0° |
| H1 | C2 | C3 | H2 | 68.3° | 60.0° |
| H1 | C2 | C3 | H3 | 50.8° | 180.0° |
| H1 | C2 | N1 | H11 | 59.3° | 60.0° |
| H1 | C2 | N1 | H12 | 60.7° | 64.0° |
| H1 | C2 | C7 | H20 | 56.6° | 60.0° |
| H2 | C3 | C4 | H14 | 56.6° | 60.0° |
| H2 | C3 | C4 | H15 | 62.7° | 60.0° |
| H3 | C3 | C4 | H14 | 175.8° | 180.0° |
| H3 | C3 | C4 | H15 | 56.4° | 59.9° |
| H5 | C19 | C20 | H6 | 2.6° | 0.0° |
| H6 | C20 | C21 | H7 | 2.7° | 0.0° |
| H9 | C26 | C27 | H10 | 0.8° | 0.4° |
| H14 | C4 | C5 | H16 | 60.1° | 60.0° |
| H14 | C4 | C5 | H17 | 179.0° | 180.0° |
| H15 | C4 | C5 | H16 | 59.3° | 60.0° |
| H15 | C4 | C5 | H17 | 61.6° | 60.0° |
| H16 | C5 | C6 | H18 | 57.2° | 60.0° |
| H16 | C5 | C6 | H19 | 62.6° | 60.0° |
| H17 | C5 | C6 | H18 | 63.7° | 180.0° |
| H17 | C5 | C6 | H19 | 176.4° | 60.1° |
| H18 | C6 | C7 | H20 | 64.2° | 60.0° |
| H19 | C6 | C7 | H20 | 176.0° | 60.0° |
| H20 | C7 | N8 | H21 | 89.7° | 145.0° |
