3YG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C2 | sing | 1.37Å | 1.40Å | |
| N3 | C2 | sing | 1.36Å | 1.35Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| C2 | N1 | doub | 1.31Å | 1.32Å | |
| O10 | C4 | doub | 1.22Å | 1.23Å | |
| C4 | C8 | sing | 1.41Å | 1.43Å | |
| N1 | C9 | sing | 1.34Å | 1.35Å | |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | N5 | sing | 1.36Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.42Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.34Å | Aromatic |
| C6 | C29 | sing | 1.51Å | 1.55Å | |
| C29 | C30 | sing | 1.53Å | 1.58Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C31 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C12 | doub | 1.33Å | 1.36Å | Aromatic |
| C16 | S15 | sing | 1.75Å | 1.70Å | Aromatic |
| O28 | C26 | doub | 1.21Å | 1.28Å | |
| C12 | C13 | sing | 1.44Å | 1.42Å | Aromatic |
| S15 | C14 | sing | 1.71Å | 1.70Å | Aromatic |
| C26 | O27 | sing | 1.34Å | 1.30Å | |
| C26 | C20 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | C17 | sing | 1.47Å | 1.44Å | |
| N19 | C17 | sing | 1.35Å | 1.44Å | |
| N19 | C20 | sing | 1.47Å | 1.44Å | |
| C17 | O18 | doub | 1.22Å | 1.25Å | |
| C20 | C21 | sing | 1.53Å | 1.48Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.51Å | 1.55Å | |
| C23 | O25 | doub | 1.21Å | 1.31Å | |
| C23 | O24 | sing | 1.34Å | 1.28Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N5 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N11 | H4 | sing | 0.97Å | 1.00Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| N19 | H8 | sing | 0.97Å | 1.00Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| O24 | H14 | sing | 0.97Å | 0.95Å | |
| O27 | H15 | sing | 0.97Å | 0.95Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C2 | N3 | 118.9° | 119.0° |
| N11 | C2 | N1 | 119.1° | 118.9° |
| C2 | N11 | H4 | 120.0° | 120.0° |
| C2 | N11 | H5 | 120.0° | 120.0° |
| C2 | N3 | C4 | 122.1° | 120.2° |
| N3 | C2 | N1 | 122.0° | 122.1° |
| C2 | N3 | H1 | 119.0° | 119.9° |
| N3 | C4 | O10 | 120.4° | 120.9° |
| N3 | C4 | C8 | 117.9° | 118.2° |
| C4 | N3 | H1 | 119.0° | 119.9° |
| C2 | N1 | C9 | 120.3° | 121.2° |
| O10 | C4 | C8 | 121.7° | 120.9° |
| C4 | C8 | C9 | 117.6° | 119.1° |
| C4 | C8 | C7 | 137.0° | 134.6° |
| N1 | C9 | C8 | 120.1° | 119.2° |
| N1 | C9 | N5 | 130.2° | 133.5° |
| C9 | C8 | C7 | 105.4° | 106.3° |
| C8 | C9 | N5 | 109.8° | 107.3° |
| C8 | C7 | C6 | 105.5° | 106.7° |
| C8 | C7 | H3 | 127.3° | 126.6° |
| C9 | N5 | C6 | 109.7° | 110.0° |
| C9 | N5 | H2 | 125.2° | 125.0° |
| C7 | C6 | N5 | 109.6° | 109.7° |
| C7 | C6 | C29 | 127.2° | 125.2° |
| C6 | C7 | H3 | 127.2° | 126.7° |
| N5 | C6 | C29 | 123.2° | 125.1° |
| C6 | N5 | H2 | 125.2° | 125.0° |
| C6 | C29 | C30 | 106.3° | 109.5° |
| C6 | C29 | H16 | 110.3° | 109.5° |
| C6 | C29 | H17 | 110.3° | 109.5° |
| C29 | C30 | C31 | 110.7° | 109.5° |
| C30 | C29 | H16 | 110.3° | 109.5° |
| C30 | C29 | H17 | 110.2° | 109.5° |
| C29 | C30 | H18 | 109.2° | 109.4° |
| C29 | C30 | H19 | 109.2° | 109.5° |
| C30 | C31 | C16 | 116.5° | 109.5° |
| C31 | C30 | H18 | 109.2° | 109.5° |
| C31 | C30 | H19 | 109.2° | 109.4° |
| C30 | C31 | H20 | 107.7° | 109.4° |
| C30 | C31 | H21 | 107.7° | 109.4° |
| C31 | C16 | C12 | 128.4° | 124.7° |
| C31 | C16 | S15 | 125.6° | 124.7° |
| C16 | C31 | H20 | 107.7° | 109.5° |
| C16 | C31 | H21 | 107.7° | 109.5° |
| C12 | C16 | S15 | 106.0° | 110.6° |
| C16 | C12 | C13 | 114.4° | 113.2° |
| C16 | C12 | H6 | 122.8° | 123.5° |
| C16 | S15 | C14 | 98.5° | 92.4° |
| O28 | C26 | O27 | 120.7° | 120.0° |
| O28 | C26 | C20 | 120.1° | 120.0° |
| C12 | C13 | C14 | 116.1° | 113.0° |
| C12 | C13 | C17 | 122.6° | 123.5° |
| C13 | C12 | H6 | 122.8° | 123.4° |
| S15 | C14 | C13 | 105.0° | 110.8° |
| S15 | C14 | H7 | 127.5° | 124.6° |
| O27 | C26 | C20 | 119.2° | 120.0° |
| C26 | O27 | H15 | 109.5° | 117.0° |
| C26 | C20 | N19 | 109.6° | 109.4° |
| C26 | C20 | C21 | 108.5° | 109.4° |
| C26 | C20 | H9 | 108.8° | 109.5° |
| C14 | C13 | C17 | 121.3° | 123.5° |
| C13 | C14 | H7 | 127.5° | 124.6° |
| C13 | C17 | N19 | 120.0° | 120.0° |
| C13 | C17 | O18 | 120.6° | 120.0° |
| C17 | N19 | C20 | 120.4° | 120.0° |
| N19 | C17 | O18 | 119.5° | 120.0° |
| C17 | N19 | H8 | 119.8° | 120.1° |
| N19 | C20 | C21 | 110.5° | 109.5° |
| C20 | N19 | H8 | 119.8° | 120.0° |
| N19 | C20 | H9 | 110.1° | 109.5° |
| C20 | C21 | C22 | 112.2° | 109.4° |
| C21 | C20 | H9 | 109.4° | 109.4° |
| C20 | C21 | H10 | 108.8° | 109.5° |
| C20 | C21 | H11 | 108.8° | 109.5° |
| C21 | C22 | C23 | 112.0° | 109.4° |
| C22 | C21 | H10 | 108.8° | 109.4° |
| C22 | C21 | H11 | 108.8° | 109.5° |
| C21 | C22 | H12 | 108.8° | 109.4° |
| C21 | C22 | H13 | 108.8° | 109.5° |
| C22 | C23 | O25 | 120.2° | 120.0° |
| C22 | C23 | O24 | 119.8° | 120.0° |
| C23 | C22 | H12 | 108.8° | 109.5° |
| C23 | C22 | H13 | 108.8° | 109.5° |
| O25 | C23 | O24 | 120.0° | 120.0° |
| C23 | O24 | H14 | 109.5° | 117.0° |
| H4 | N11 | H5 | 120.0° | 120.0° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.4° | 109.5° |
| H16 | C29 | H17 | 109.5° | 109.4° |
| H18 | C30 | H19 | 109.4° | 109.5° |
| H20 | C31 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C2 | N3 | N1 | 179.0° | 179.9° |
| N11 | C2 | N3 | C4 | 179.8° | 179.9° |
| N11 | C2 | N1 | C9 | 179.9° | 180.0° |
| N11 | C2 | N3 | H1 | 0.2° | 0.0° |
| C2 | N11 | H4 | H5 | 180.0° | 180.0° |
| C2 | N3 | C4 | H1 | 180.0° | 179.9° |
| C2 | N3 | C4 | O10 | 179.9° | 179.9° |
| C2 | N3 | C4 | C8 | 0.4° | 0.0° |
| N3 | C2 | N1 | C9 | 0.8° | 0.1° |
| N3 | C2 | N11 | H4 | 179.1° | 180.0° |
| N3 | C2 | N11 | H5 | 0.9° | 0.0° |
| C4 | N3 | C2 | N1 | 0.8° | 0.0° |
| N3 | C4 | O10 | C8 | 179.6° | 180.0° |
| N3 | C4 | C8 | C9 | 0.2° | 0.0° |
| N3 | C4 | C8 | C7 | 179.7° | 180.0° |
| C2 | N1 | C9 | C8 | 0.6° | 0.1° |
| C2 | N1 | C9 | N5 | 179.4° | 180.0° |
| N1 | C2 | N3 | H1 | 179.2° | 179.9° |
| N1 | C2 | N11 | H4 | 0.0° | 0.0° |
| N1 | C2 | N11 | H5 | 180.0° | 180.0° |
| O10 | C4 | C8 | C9 | 179.8° | 180.0° |
| O10 | C4 | C8 | C7 | 0.1° | 0.1° |
| O10 | C4 | N3 | H1 | 0.1° | 0.1° |
| C4 | C8 | C9 | N1 | 0.2° | 0.1° |
| C4 | C8 | C9 | C7 | 179.9° | 180.0° |
| C4 | C8 | C9 | N5 | 179.3° | 180.0° |
| C4 | C8 | C7 | C6 | 179.5° | 180.0° |
| C8 | C4 | N3 | H1 | 179.6° | 179.9° |
| C4 | C8 | C7 | H3 | 0.5° | 0.1° |
| N1 | C9 | C8 | N5 | 179.1° | 180.0° |
| N1 | C9 | C8 | C7 | 179.7° | 180.0° |
| N1 | C9 | N5 | C6 | 179.5° | 179.9° |
| N1 | C9 | N5 | H2 | 0.5° | 0.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C8 | C9 | N5 | C6 | 0.6° | 0.0° |
| C8 | C9 | N5 | H2 | 179.4° | 179.9° |
| C9 | C8 | C7 | H3 | 179.5° | 180.0° |
| C7 | C8 | C9 | N5 | 0.7° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | N5 | 0.1° | 0.0° |
| C8 | C7 | C6 | C29 | 178.0° | 180.0° |
| C9 | N5 | C6 | C7 | 0.3° | 0.0° |
| C9 | N5 | C6 | H2 | 180.0° | 179.9° |
| C9 | N5 | C6 | C29 | 178.5° | 180.0° |
| C7 | C6 | N5 | C29 | 178.3° | 180.0° |
| C7 | C6 | C29 | C30 | 107.1° | 85.0° |
| C7 | C6 | N5 | H2 | 179.8° | 180.0° |
| C7 | C6 | C29 | H16 | 12.4° | 35.0° |
| C7 | C6 | C29 | H17 | 133.4° | 154.9° |
| N5 | C6 | C29 | C30 | 70.9° | 95.0° |
| N5 | C6 | C7 | H3 | 179.8° | 180.0° |
| N5 | C6 | C29 | H16 | 169.6° | 145.0° |
| N5 | C6 | C29 | H17 | 48.6° | 25.0° |
| C6 | C29 | C30 | H16 | 119.5° | 120.0° |
| C6 | C29 | C30 | H17 | 119.5° | 120.1° |
| C6 | C29 | C30 | C31 | 51.5° | 180.0° |
| C29 | C6 | N5 | H2 | 1.5° | 0.1° |
| C29 | C6 | C7 | H3 | 2.0° | 0.0° |
| C6 | C29 | H16 | H17 | 121.5° | 120.0° |
| C6 | C29 | C30 | H18 | 171.7° | 60.0° |
| C6 | C29 | C30 | H19 | 68.7° | 60.0° |
| C29 | C30 | C31 | H18 | 120.2° | 120.0° |
| C29 | C30 | C31 | H19 | 120.2° | 120.0° |
| C29 | C30 | C31 | C16 | 167.2° | 180.0° |
| C30 | C29 | H16 | H17 | 121.5° | 120.0° |
| C29 | C30 | H18 | H19 | 119.5° | 120.0° |
| C29 | C30 | C31 | H20 | 46.2° | 60.0° |
| C29 | C30 | C31 | H21 | 71.8° | 60.0° |
| C30 | C31 | C16 | H20 | 121.1° | 120.0° |
| C30 | C31 | C16 | H21 | 121.0° | 120.0° |
| C30 | C31 | C16 | C12 | 24.0° | 90.0° |
| C30 | C31 | C16 | S15 | 157.4° | 89.6° |
| C31 | C30 | C29 | H16 | 68.0° | 60.0° |
| C31 | C30 | C29 | H17 | 171.0° | 60.0° |
| C31 | C30 | H18 | H19 | 119.4° | 120.0° |
| C30 | C31 | H20 | H21 | 116.8° | 119.9° |
| C31 | C16 | C12 | S15 | 178.8° | 179.6° |
| C31 | C16 | C12 | C13 | 179.0° | 180.0° |
| C31 | C16 | S15 | C14 | 178.9° | 179.9° |
| C31 | C16 | C12 | H6 | 1.0° | 0.3° |
| C16 | C31 | C30 | H18 | 72.6° | 60.0° |
| C16 | C31 | C30 | H19 | 47.0° | 60.0° |
| C16 | C31 | H20 | H21 | 116.8° | 120.0° |
| C16 | C12 | C13 | H6 | 180.0° | 179.7° |
| C12 | C16 | S15 | C14 | 0.1° | 0.3° |
| C16 | C12 | C13 | C14 | 0.2° | 0.3° |
| C16 | C12 | C13 | C17 | 179.9° | 179.8° |
| C12 | C16 | C31 | H20 | 97.1° | 150.0° |
| C12 | C16 | C31 | H21 | 145.0° | 30.0° |
| S15 | C16 | C12 | C13 | 0.2° | 0.4° |
| C16 | S15 | C14 | C13 | 0.0° | 0.2° |
| S15 | C16 | C12 | H6 | 179.8° | 179.9° |
| C16 | S15 | C14 | H7 | 180.0° | 179.9° |
| S15 | C16 | C31 | H20 | 81.5° | 30.4° |
| S15 | C16 | C31 | H21 | 36.4° | 150.4° |
| O28 | C26 | O27 | C20 | 179.7° | 179.9° |
| O28 | C26 | C20 | N19 | 26.1° | 0.1° |
| O28 | C26 | C20 | C21 | 94.6° | 120.1° |
| O28 | C26 | C20 | H9 | 146.6° | 120.0° |
| O28 | C26 | O27 | H15 | 0.0° | 0.1° |
| C12 | C13 | C14 | S15 | 0.1° | 0.0° |
| C12 | C13 | C14 | C17 | 179.9° | 180.0° |
| C12 | C13 | C17 | N19 | 13.2° | 180.0° |
| C12 | C13 | C17 | O18 | 166.6° | 0.0° |
| C12 | C13 | C14 | H7 | 179.9° | 180.0° |
| S15 | C14 | C13 | H7 | 180.0° | 180.0° |
| S15 | C14 | C13 | C17 | 180.0° | 180.0° |
| O27 | C26 | C20 | N19 | 154.1° | 180.0° |
| O27 | C26 | C20 | C21 | 85.2° | 60.0° |
| O27 | C26 | C20 | H9 | 33.7° | 59.9° |
| C26 | C20 | N19 | C17 | 118.0° | 85.0° |
| C26 | C20 | N19 | C21 | 119.5° | 120.0° |
| C26 | C20 | N19 | H9 | 119.6° | 120.0° |
| C26 | C20 | C21 | H9 | 118.5° | 120.0° |
| C26 | C20 | C21 | C22 | 172.9° | 175.0° |
| C26 | C20 | N19 | H8 | 62.0° | 95.0° |
| C26 | C20 | C21 | H10 | 52.5° | 65.0° |
| C26 | C20 | C21 | H11 | 66.7° | 55.0° |
| C20 | C26 | O27 | H15 | 179.8° | 180.0° |
| C14 | C13 | C17 | N19 | 166.9° | 0.0° |
| C14 | C13 | C17 | O18 | 13.3° | 180.0° |
| C14 | C13 | C12 | H6 | 179.8° | 180.0° |
| C13 | C17 | N19 | O18 | 179.8° | 180.0° |
| C13 | C17 | N19 | C20 | 179.8° | 179.9° |
| C17 | C13 | C12 | H6 | 0.1° | 0.1° |
| C17 | C13 | C14 | H7 | 0.0° | 0.0° |
| C13 | C17 | N19 | H8 | 0.3° | 0.0° |
| C17 | N19 | C20 | H8 | 180.0° | 180.0° |
| C17 | N19 | C20 | C21 | 122.5° | 155.0° |
| C17 | N19 | C20 | H9 | 1.6° | 35.0° |
| C20 | N19 | C17 | O18 | 0.0° | 0.0° |
| N19 | C20 | C21 | H9 | 121.3° | 120.1° |
| N19 | C20 | C21 | C22 | 52.8° | 65.0° |
| N19 | C20 | C21 | H10 | 67.6° | 54.9° |
| N19 | C20 | C21 | H11 | 173.2° | 174.9° |
| O18 | C17 | N19 | H8 | 179.9° | 180.0° |
| C20 | C21 | C22 | H10 | 120.4° | 120.0° |
| C20 | C21 | C22 | H11 | 120.4° | 120.0° |
| C20 | C21 | C22 | C23 | 178.9° | 180.0° |
| C21 | C20 | N19 | H8 | 57.4° | 25.0° |
| C20 | C21 | H10 | H11 | 118.8° | 120.0° |
| C20 | C21 | C22 | H12 | 60.7° | 60.1° |
| C20 | C21 | C22 | H13 | 58.5° | 60.0° |
| C21 | C22 | C23 | H12 | 120.4° | 119.9° |
| C21 | C22 | C23 | H13 | 120.4° | 120.0° |
| C21 | C22 | C23 | O25 | 138.6° | 0.1° |
| C21 | C22 | C23 | O24 | 41.0° | 180.0° |
| C22 | C21 | C20 | H9 | 68.6° | 55.1° |
| C22 | C21 | H10 | H11 | 118.8° | 120.0° |
| C21 | C22 | H12 | H13 | 118.8° | 120.0° |
| C22 | C23 | O25 | O24 | 179.7° | 180.0° |
| C23 | C22 | C21 | H10 | 58.5° | 60.1° |
| C23 | C22 | C21 | H11 | 60.7° | 60.0° |
| C23 | C22 | H12 | H13 | 118.8° | 120.0° |
| C22 | C23 | O24 | H14 | 179.7° | 179.9° |
| O25 | C23 | C22 | H12 | 101.0° | 120.0° |
| O25 | C23 | C22 | H13 | 18.2° | 119.9° |
| O25 | C23 | O24 | H14 | 0.0° | 0.0° |
| O24 | C23 | C22 | H12 | 79.4° | 60.0° |
| O24 | C23 | C22 | H13 | 161.4° | 60.0° |
| H8 | N19 | C20 | H9 | 178.4° | 145.0° |
| H9 | C20 | C21 | H10 | 171.0° | 175.0° |
| H9 | C20 | C21 | H11 | 51.8° | 65.0° |
| H10 | C21 | C22 | H12 | 178.9° | 180.0° |
| H10 | C21 | C22 | H13 | 61.9° | 59.9° |
| H11 | C21 | C22 | H12 | 59.7° | 60.0° |
| H11 | C21 | C22 | H13 | 178.9° | 180.0° |
| H16 | C29 | C30 | H18 | 52.1° | 179.9° |
| H16 | C29 | C30 | H19 | 171.8° | 60.0° |
| H17 | C29 | C30 | H18 | 68.8° | 60.0° |
| H17 | C29 | C30 | H19 | 50.8° | 180.0° |
| H18 | C30 | C31 | H20 | 166.4° | 60.0° |
| H18 | C30 | C31 | H21 | 48.4° | 179.9° |
| H19 | C30 | C31 | H20 | 74.0° | 180.0° |
| H19 | C30 | C31 | H21 | 168.0° | 60.1° |
