3YC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C2 | sing | 1.37Å | 1.43Å | |
| N3 | C2 | sing | 1.36Å | 1.34Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| C2 | N1 | doub | 1.31Å | 1.33Å | |
| O10 | C4 | doub | 1.22Å | 1.22Å | |
| C4 | C8 | sing | 1.41Å | 1.39Å | |
| N1 | C9 | sing | 1.34Å | 1.34Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.41Å | Aromatic |
| C9 | N5 | sing | 1.36Å | 1.32Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.39Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.34Å | Aromatic |
| C6 | C29 | sing | 1.51Å | 1.48Å | |
| C29 | C30 | sing | 1.53Å | 1.49Å | |
| C30 | C31 | sing | 1.53Å | 1.49Å | |
| C31 | C32 | sing | 1.53Å | 1.49Å | |
| O28 | C26 | doub | 1.21Å | 1.27Å | |
| C32 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | S15 | sing | 1.75Å | 1.70Å | Aromatic |
| C16 | C12 | doub | 1.33Å | 1.36Å | Aromatic |
| S15 | C14 | sing | 1.70Å | 1.71Å | Aromatic |
| C26 | O27 | sing | 1.34Å | 1.26Å | |
| C26 | C20 | sing | 1.51Å | 1.41Å | |
| C12 | C13 | sing | 1.44Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | C17 | sing | 1.47Å | 1.44Å | |
| N19 | C17 | sing | 1.35Å | 1.44Å | |
| N19 | C20 | sing | 1.46Å | 1.35Å | |
| C17 | O18 | doub | 1.22Å | 1.22Å | |
| C20 | C21 | sing | 1.53Å | 1.42Å | |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| O24 | C23 | doub | 1.21Å | 1.26Å | |
| C22 | C23 | sing | 1.51Å | 1.49Å | |
| C23 | O25 | sing | 1.34Å | 1.26Å | |
| 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 | |
| O25 | 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 | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C2 | N3 | 119.8° | 118.9° |
| N11 | C2 | N1 | 119.8° | 118.9° |
| C2 | N11 | H4 | 120.0° | 120.0° |
| C2 | N11 | H5 | 120.0° | 120.0° |
| C2 | N3 | C4 | 121.8° | 120.2° |
| N3 | C2 | N1 | 120.4° | 122.2° |
| C2 | N3 | H1 | 119.1° | 119.9° |
| N3 | C4 | O10 | 119.4° | 120.9° |
| N3 | C4 | C8 | 118.7° | 118.2° |
| C4 | N3 | H1 | 119.1° | 119.9° |
| C2 | N1 | C9 | 120.7° | 121.2° |
| O10 | C4 | C8 | 121.9° | 120.9° |
| C4 | C8 | C9 | 117.9° | 119.1° |
| C4 | C8 | C7 | 135.9° | 134.6° |
| N1 | C9 | C8 | 120.5° | 119.1° |
| N1 | C9 | N5 | 130.8° | 133.6° |
| C9 | C8 | C7 | 106.2° | 106.3° |
| C8 | C9 | N5 | 108.7° | 107.2° |
| C8 | C7 | C6 | 106.0° | 106.7° |
| C8 | C7 | H3 | 127.0° | 126.7° |
| C9 | N5 | C6 | 110.4° | 110.1° |
| C9 | N5 | H2 | 124.8° | 124.9° |
| C7 | C6 | N5 | 108.7° | 109.6° |
| C7 | C6 | C29 | 126.1° | 125.2° |
| C6 | C7 | H3 | 127.0° | 126.6° |
| N5 | C6 | C29 | 125.1° | 125.1° |
| C6 | N5 | H2 | 124.8° | 125.0° |
| C6 | C29 | C30 | 108.6° | 109.5° |
| C6 | C29 | H16 | 109.7° | 109.4° |
| C6 | C29 | H17 | 109.7° | 109.5° |
| C29 | C30 | C31 | 108.8° | 109.5° |
| C30 | C29 | H16 | 109.7° | 109.5° |
| C30 | C29 | H17 | 109.7° | 109.5° |
| C29 | C30 | H18 | 109.6° | 109.5° |
| C29 | C30 | H19 | 109.6° | 109.5° |
| C30 | C31 | C32 | 109.1° | 109.5° |
| C31 | C30 | H18 | 109.6° | 109.5° |
| C31 | C30 | H19 | 109.7° | 109.4° |
| C30 | C31 | H20 | 109.6° | 109.5° |
| C30 | C31 | H21 | 109.5° | 109.4° |
| C31 | C32 | C16 | 106.5° | 109.5° |
| C32 | C31 | H20 | 109.6° | 109.4° |
| C32 | C31 | H21 | 109.6° | 109.5° |
| C31 | C32 | H22 | 110.2° | 109.5° |
| C31 | C32 | H23 | 110.2° | 109.5° |
| O28 | C26 | O27 | 119.2° | 120.0° |
| O28 | C26 | C20 | 121.2° | 120.0° |
| C32 | C16 | S15 | 127.5° | 124.7° |
| C32 | C16 | C12 | 125.5° | 124.7° |
| C16 | C32 | H22 | 110.2° | 109.5° |
| C16 | C32 | H23 | 110.2° | 109.5° |
| S15 | C16 | C12 | 107.0° | 110.6° |
| C16 | S15 | C14 | 97.4° | 92.4° |
| C16 | C12 | C13 | 114.0° | 113.1° |
| C16 | C12 | H6 | 123.0° | 123.5° |
| S15 | C14 | C13 | 105.4° | 110.8° |
| S15 | C14 | H7 | 127.3° | 124.6° |
| O27 | C26 | C20 | 119.5° | 120.0° |
| C26 | O27 | H15 | 109.5° | 117.0° |
| C26 | C20 | N19 | 110.4° | 109.4° |
| C26 | C20 | C21 | 108.0° | 109.4° |
| C26 | C20 | H9 | 109.4° | 109.5° |
| C12 | C13 | C14 | 116.1° | 113.1° |
| C12 | C13 | C17 | 121.0° | 123.5° |
| C13 | C12 | H6 | 123.0° | 123.4° |
| C14 | C13 | C17 | 122.8° | 123.5° |
| C13 | C14 | H7 | 127.3° | 124.6° |
| C13 | C17 | N19 | 119.0° | 120.0° |
| C13 | C17 | O18 | 119.8° | 120.0° |
| C17 | N19 | C20 | 123.5° | 119.9° |
| N19 | C17 | O18 | 121.2° | 120.0° |
| C17 | N19 | H8 | 118.2° | 120.1° |
| N19 | C20 | C21 | 109.2° | 109.4° |
| C20 | N19 | H8 | 118.3° | 120.0° |
| N19 | C20 | H9 | 110.4° | 109.5° |
| C20 | C21 | C22 | 111.2° | 109.5° |
| C21 | C20 | H9 | 109.4° | 109.4° |
| C20 | C21 | H10 | 109.0° | 109.5° |
| C20 | C21 | H11 | 109.1° | 109.5° |
| C21 | C22 | C23 | 109.0° | 109.5° |
| C22 | C21 | H10 | 109.0° | 109.5° |
| C22 | C21 | H11 | 109.0° | 109.4° |
| C21 | C22 | H12 | 109.6° | 109.5° |
| C21 | C22 | H13 | 109.6° | 109.4° |
| O24 | C23 | C22 | 120.0° | 120.0° |
| O24 | C23 | O25 | 120.2° | 120.0° |
| C22 | C23 | O25 | 119.8° | 120.0° |
| C23 | C22 | H12 | 109.6° | 109.5° |
| C23 | C22 | H13 | 109.6° | 109.5° |
| C23 | O25 | H14 | 109.5° | 117.0° |
| H4 | N11 | H5 | 120.0° | 120.0° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.4° | 109.5° |
| H18 | C30 | H19 | 109.5° | 109.4° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H22 | C32 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C2 | N3 | N1 | 179.3° | 180.0° |
| N11 | C2 | N3 | C4 | 179.7° | 180.0° |
| N11 | C2 | N1 | C9 | 179.7° | 180.0° |
| N11 | C2 | N3 | H1 | 0.3° | 0.0° |
| C2 | N11 | H4 | H5 | 180.0° | 180.0° |
| C2 | N3 | C4 | H1 | 180.0° | 180.0° |
| C2 | N3 | C4 | O10 | 179.5° | 180.0° |
| C2 | N3 | C4 | C8 | 1.0° | 0.0° |
| N3 | C2 | N1 | C9 | 1.0° | 0.0° |
| N3 | C2 | N11 | H4 | 179.3° | 180.0° |
| N3 | C2 | N11 | H5 | 0.7° | 0.0° |
| C4 | N3 | C2 | N1 | 1.1° | 0.0° |
| N3 | C4 | O10 | C8 | 179.6° | 180.0° |
| N3 | C4 | C8 | C9 | 0.8° | 0.0° |
| N3 | C4 | C8 | C7 | 179.9° | 180.0° |
| C2 | N1 | C9 | C8 | 0.9° | 0.0° |
| C2 | N1 | C9 | N5 | 180.0° | 180.0° |
| N1 | C2 | N3 | H1 | 179.0° | 180.0° |
| N1 | C2 | N11 | H4 | 0.0° | 0.0° |
| N1 | C2 | N11 | H5 | 180.0° | 180.0° |
| O10 | C4 | C8 | C9 | 179.6° | 180.0° |
| O10 | C4 | C8 | C7 | 0.4° | 0.0° |
| O10 | C4 | N3 | H1 | 0.5° | 0.0° |
| C4 | C8 | C9 | N1 | 0.8° | 0.0° |
| C4 | C8 | C9 | C7 | 179.4° | 180.0° |
| C4 | C8 | C9 | N5 | 179.9° | 180.0° |
| C4 | C8 | C7 | C6 | 179.5° | 179.9° |
| C8 | C4 | N3 | H1 | 179.0° | 180.0° |
| C4 | C8 | C7 | H3 | 0.5° | 0.1° |
| N1 | C9 | C8 | N5 | 179.3° | 180.0° |
| N1 | C9 | C8 | C7 | 179.7° | 180.0° |
| N1 | C9 | N5 | C6 | 179.7° | 180.0° |
| N1 | C9 | N5 | H2 | 0.3° | 0.1° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C8 | C9 | N5 | C6 | 0.5° | 0.0° |
| C8 | C9 | N5 | H2 | 179.5° | 179.9° |
| C9 | C8 | C7 | H3 | 179.8° | 180.0° |
| C7 | C8 | C9 | N5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | N5 | 0.1° | 0.0° |
| C8 | C7 | C6 | C29 | 179.8° | 180.0° |
| C9 | N5 | C6 | C7 | 0.4° | 0.0° |
| C9 | N5 | C6 | H2 | 180.0° | 179.9° |
| C9 | N5 | C6 | C29 | 179.9° | 180.0° |
| C7 | C6 | N5 | C29 | 179.7° | 180.0° |
| C7 | C6 | C29 | C30 | 60.9° | 85.0° |
| C7 | C6 | N5 | H2 | 179.6° | 180.0° |
| C7 | C6 | C29 | H16 | 59.0° | 35.0° |
| C7 | C6 | C29 | H17 | 179.3° | 155.0° |
| N5 | C6 | C29 | C30 | 119.5° | 95.0° |
| N5 | C6 | C7 | H3 | 179.9° | 180.0° |
| N5 | C6 | C29 | H16 | 120.6° | 145.0° |
| N5 | C6 | C29 | H17 | 0.4° | 24.9° |
| C6 | C29 | C30 | H16 | 119.9° | 119.9° |
| C6 | C29 | C30 | H17 | 119.9° | 120.0° |
| C6 | C29 | C30 | C31 | 75.4° | 179.9° |
| C29 | C6 | N5 | H2 | 0.0° | 0.1° |
| C29 | C6 | C7 | H3 | 0.2° | 0.0° |
| C6 | C29 | H16 | H17 | 120.4° | 120.0° |
| C6 | C29 | C30 | H18 | 44.5° | 60.0° |
| C6 | C29 | C30 | H19 | 164.7° | 60.0° |
| C29 | C30 | C31 | H18 | 119.9° | 120.1° |
| C29 | C30 | C31 | H19 | 119.9° | 120.0° |
| C29 | C30 | C31 | C32 | 178.0° | 180.0° |
| C30 | C29 | H16 | H17 | 120.4° | 120.0° |
| C29 | C30 | H18 | H19 | 120.3° | 120.0° |
| C29 | C30 | C31 | H20 | 58.1° | 60.0° |
| C29 | C30 | C31 | H21 | 62.0° | 60.0° |
| C30 | C31 | C32 | H20 | 119.9° | 120.0° |
| C30 | C31 | C32 | H21 | 119.9° | 119.9° |
| C30 | C31 | C32 | C16 | 160.1° | 180.0° |
| C31 | C30 | C29 | H16 | 164.7° | 60.0° |
| C31 | C30 | C29 | H17 | 44.5° | 60.1° |
| C31 | C30 | H18 | H19 | 120.3° | 120.0° |
| C30 | C31 | H20 | H21 | 120.1° | 120.0° |
| C30 | C31 | C32 | H22 | 40.6° | 60.0° |
| C30 | C31 | C32 | H23 | 80.3° | 59.9° |
| C31 | C32 | C16 | H22 | 119.5° | 120.0° |
| C31 | C32 | C16 | H23 | 119.5° | 120.1° |
| C31 | C32 | C16 | S15 | 113.7° | 90.0° |
| C31 | C32 | C16 | C12 | 64.5° | 89.6° |
| C32 | C31 | C30 | H18 | 62.1° | 59.9° |
| C32 | C31 | C30 | H19 | 58.1° | 60.0° |
| C32 | C31 | H20 | H21 | 120.2° | 120.0° |
| C31 | C32 | H22 | H23 | 121.4° | 120.0° |
| O28 | C26 | O27 | C20 | 179.6° | 179.9° |
| O28 | C26 | C20 | N19 | 43.2° | 0.1° |
| O28 | C26 | C20 | C21 | 76.1° | 120.0° |
| O28 | C26 | C20 | H9 | 164.9° | 120.0° |
| O28 | C26 | O27 | H15 | 0.0° | 0.0° |
| C32 | C16 | S15 | C12 | 178.4° | 179.7° |
| C32 | C16 | S15 | C14 | 179.4° | 180.0° |
| C32 | C16 | C12 | C13 | 179.4° | 180.0° |
| C32 | C16 | C12 | H6 | 0.6° | 0.3° |
| C16 | C32 | C31 | H20 | 79.9° | 60.0° |
| C16 | C32 | C31 | H21 | 40.2° | 60.0° |
| C16 | C32 | H22 | H23 | 121.4° | 120.0° |
| S15 | C16 | C12 | C13 | 0.9° | 0.4° |
| C16 | S15 | C14 | C13 | 0.7° | 0.1° |
| S15 | C16 | C12 | H6 | 179.1° | 179.9° |
| C16 | S15 | C14 | H7 | 179.3° | 179.8° |
| S15 | C16 | C32 | H22 | 5.8° | 30.0° |
| S15 | C16 | C32 | H23 | 126.8° | 149.9° |
| C12 | C16 | S15 | C14 | 1.0° | 0.3° |
| C16 | C12 | C13 | H6 | 180.0° | 179.7° |
| C16 | C12 | C13 | C14 | 0.5° | 0.3° |
| C16 | C12 | C13 | C17 | 179.5° | 179.8° |
| C12 | C16 | C32 | H22 | 176.0° | 150.4° |
| C12 | C16 | C32 | H23 | 55.0° | 30.4° |
| S15 | C14 | C13 | C12 | 0.3° | 0.1° |
| S15 | C14 | C13 | H7 | 180.0° | 179.9° |
| S15 | C14 | C13 | C17 | 178.8° | 180.0° |
| O27 | C26 | C20 | N19 | 137.2° | 180.0° |
| O27 | C26 | C20 | C21 | 103.4° | 60.0° |
| O27 | C26 | C20 | H9 | 15.6° | 59.9° |
| C26 | C20 | N19 | C17 | 94.7° | 85.1° |
| C26 | C20 | N19 | C21 | 118.6° | 119.9° |
| C26 | C20 | N19 | H9 | 121.1° | 120.1° |
| C26 | C20 | C21 | H9 | 119.0° | 120.0° |
| C26 | C20 | C21 | C22 | 146.5° | 175.0° |
| C26 | C20 | N19 | H8 | 85.2° | 95.0° |
| C26 | C20 | C21 | H10 | 93.3° | 64.9° |
| C26 | C20 | C21 | H11 | 26.3° | 55.0° |
| C20 | C26 | O27 | H15 | 179.5° | 180.0° |
| C12 | C13 | C14 | C17 | 179.0° | 180.0° |
| C12 | C13 | C17 | N19 | 10.0° | 180.0° |
| C12 | C13 | C17 | O18 | 171.4° | 0.0° |
| C12 | C13 | C14 | H7 | 179.7° | 180.0° |
| C14 | C13 | C17 | N19 | 169.0° | 0.0° |
| C14 | C13 | C17 | O18 | 9.6° | 180.0° |
| C14 | C13 | C12 | H6 | 179.5° | 180.0° |
| C13 | C17 | N19 | O18 | 178.6° | 180.0° |
| C13 | C17 | N19 | C20 | 179.3° | 180.0° |
| C17 | C13 | C12 | H6 | 0.5° | 0.1° |
| C17 | C13 | C14 | H7 | 1.2° | 0.1° |
| C13 | C17 | N19 | H8 | 0.7° | 0.0° |
| C17 | N19 | C20 | H8 | 180.0° | 180.0° |
| C17 | N19 | C20 | C21 | 146.6° | 155.0° |
| C17 | N19 | C20 | H9 | 26.3° | 35.0° |
| C20 | N19 | C17 | O18 | 0.7° | 0.0° |
| N19 | C20 | C21 | H9 | 120.9° | 120.0° |
| N19 | C20 | C21 | C22 | 93.4° | 65.1° |
| N19 | C20 | C21 | H10 | 26.9° | 55.0° |
| N19 | C20 | C21 | H11 | 146.4° | 175.0° |
| O18 | C17 | N19 | H8 | 179.2° | 180.0° |
| C20 | C21 | C22 | H10 | 120.3° | 120.0° |
| C20 | C21 | C22 | H11 | 120.3° | 120.0° |
| C20 | C21 | C22 | C23 | 160.1° | 180.0° |
| C21 | C20 | N19 | H8 | 33.4° | 25.0° |
| C20 | C21 | H10 | H11 | 119.2° | 120.0° |
| C20 | C21 | C22 | H12 | 80.0° | 60.0° |
| C20 | C21 | C22 | H13 | 40.2° | 60.0° |
| C21 | C22 | C23 | O24 | 54.1° | 0.1° |
| C21 | C22 | C23 | H12 | 119.9° | 120.1° |
| C21 | C22 | C23 | H13 | 119.9° | 120.0° |
| C21 | C22 | C23 | O25 | 125.7° | 180.0° |
| C22 | C21 | C20 | H9 | 27.5° | 55.0° |
| C22 | C21 | H10 | H11 | 119.2° | 120.0° |
| C21 | C22 | H12 | H13 | 120.2° | 120.0° |
| O24 | C23 | C22 | O25 | 179.8° | 180.0° |
| O24 | C23 | C22 | H12 | 65.8° | 120.0° |
| O24 | C23 | C22 | H13 | 174.0° | 120.0° |
| O24 | C23 | O25 | H14 | 0.0° | 0.0° |
| C23 | C22 | C21 | H10 | 39.8° | 60.0° |
| C23 | C22 | C21 | H11 | 79.6° | 60.0° |
| C23 | C22 | H12 | H13 | 120.2° | 120.0° |
| C22 | C23 | O25 | H14 | 179.8° | 180.0° |
| O25 | C23 | C22 | H12 | 114.4° | 60.0° |
| O25 | C23 | C22 | H13 | 5.8° | 60.0° |
| H8 | N19 | C20 | H9 | 153.7° | 145.0° |
| H9 | C20 | C21 | H10 | 147.7° | 175.0° |
| H9 | C20 | C21 | H11 | 92.8° | 65.0° |
| H10 | C21 | C22 | H12 | 159.8° | 180.0° |
| H10 | C21 | C22 | H13 | 80.1° | 60.0° |
| H11 | C21 | C22 | H12 | 40.3° | 60.0° |
| H11 | C21 | C22 | H13 | 160.4° | 180.0° |
| H16 | C29 | C30 | H18 | 75.4° | 179.9° |
| H16 | C29 | C30 | H19 | 44.8° | 59.9° |
| H17 | C29 | C30 | H18 | 164.4° | 60.0° |
| H17 | C29 | C30 | H19 | 75.4° | 180.0° |
| H18 | C30 | C31 | H20 | 178.0° | 179.9° |
| H18 | C30 | C31 | H21 | 57.8° | 60.0° |
| H19 | C30 | C31 | H20 | 61.8° | 59.9° |
| H19 | C30 | C31 | H21 | 178.1° | 180.0° |
| H20 | C31 | C32 | H22 | 160.6° | 60.0° |
| H20 | C31 | C32 | H23 | 39.6° | 180.0° |
| H21 | C31 | C32 | H22 | 79.3° | 180.0° |
| H21 | C31 | C32 | H23 | 159.7° | 60.0° |
