0YQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C2 | doub | 1.22Å | 1.26Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| C2 | C1 | sing | 1.42Å | 1.40Å | |
| N3 | C4 | sing | 1.35Å | 1.34Å | |
| C1 | C6 | doub | 1.35Å | 1.38Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | N21 | sing | 1.46Å | 1.46Å | |
| C4 | O8 | doub | 1.22Å | 1.26Å | |
| C4 | N5 | sing | 1.35Å | 1.40Å | |
| C19 | N17 | sing | 1.46Å | 1.46Å | |
| C6 | N5 | sing | 1.37Å | 1.38Å | |
| N5 | C9 | sing | 1.46Å | 1.45Å | |
| N21 | C22 | sing | 1.35Å | 1.34Å | |
| N17 | C16 | sing | 1.35Å | 1.36Å | |
| O33 | C31 | doub | 1.21Å | 1.25Å | |
| O24 | C22 | doub | 1.21Å | 1.22Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| O13 | C9 | sing | 1.44Å | 1.44Å | |
| O13 | C12 | sing | 1.44Å | 1.44Å | |
| C9 | C10 | sing | 1.54Å | 1.49Å | |
| C31 | O32 | sing | 1.34Å | 1.25Å | |
| C31 | C30 | sing | 1.51Å | 1.52Å | |
| C23 | N25 | sing | 1.47Å | 1.47Å | |
| C16 | C12 | sing | 1.51Å | 1.52Å | |
| C16 | O18 | doub | 1.21Å | 1.22Å | |
| C12 | C11 | sing | 1.54Å | 1.55Å | |
| N25 | C30 | sing | 1.47Å | 1.47Å | |
| N25 | C26 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C10 | O14 | sing | 1.43Å | 1.45Å | |
| O29 | C27 | doub | 1.21Å | 1.25Å | |
| C11 | O15 | sing | 1.43Å | 1.44Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C27 | O28 | sing | 1.34Å | 1.26Å | |
| O32 | H1 | sing | 0.97Å | 0.95Å | |
| C30 | H2 | sing | 1.09Å | 1.10Å | |
| C30 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| O28 | H7 | sing | 0.97Å | 0.95Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| N21 | H10 | sing | 0.97Å | 1.00Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| O15 | H18 | sing | 0.97Å | 0.95Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| O14 | H20 | sing | 0.97Å | 0.95Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| C1 | H23 | sing | 1.08Å | 1.08Å | |
| N3 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C2 | N3 | 120.2° | 120.3° |
| O7 | C2 | C1 | 118.9° | 120.3° |
| N3 | C2 | C1 | 120.9° | 119.4° |
| C2 | N3 | C4 | 118.9° | 120.2° |
| C2 | N3 | H24 | 120.5° | 119.9° |
| C2 | C1 | C6 | 120.3° | 119.1° |
| C2 | C1 | H23 | 119.9° | 120.4° |
| N3 | C4 | O8 | 121.3° | 119.5° |
| N3 | C4 | N5 | 121.6° | 121.0° |
| C4 | N3 | H24 | 120.6° | 119.9° |
| C1 | C6 | N5 | 118.0° | 119.7° |
| C1 | C6 | H22 | 121.0° | 120.1° |
| C6 | C1 | H23 | 119.9° | 120.5° |
| C19 | C20 | N21 | 114.1° | 109.5° |
| C20 | C19 | N17 | 114.1° | 109.5° |
| C19 | C20 | H11 | 108.3° | 109.4° |
| C19 | C20 | H12 | 108.3° | 109.4° |
| C20 | C19 | H13 | 108.3° | 109.5° |
| C20 | C19 | H14 | 108.3° | 109.5° |
| C20 | N21 | C22 | 124.2° | 120.0° |
| C20 | N21 | H10 | 117.9° | 120.0° |
| N21 | C20 | H11 | 108.3° | 109.4° |
| N21 | C20 | H12 | 108.3° | 109.5° |
| O8 | C4 | N5 | 117.1° | 119.6° |
| C4 | N5 | C6 | 120.4° | 120.6° |
| C4 | N5 | C9 | 115.9° | 119.7° |
| C19 | N17 | C16 | 126.3° | 120.0° |
| N17 | C19 | H13 | 108.3° | 109.5° |
| N17 | C19 | H14 | 108.3° | 109.5° |
| C19 | N17 | H15 | 116.9° | 120.0° |
| C6 | N5 | C9 | 123.6° | 119.7° |
| N5 | C6 | H22 | 121.0° | 120.1° |
| N5 | C9 | O13 | 107.7° | 110.4° |
| N5 | C9 | C10 | 113.7° | 110.3° |
| N5 | C9 | H21 | 109.0° | 110.4° |
| N21 | C22 | O24 | 122.0° | 120.0° |
| N21 | C22 | C23 | 120.7° | 120.0° |
| C22 | N21 | H10 | 117.9° | 119.9° |
| N17 | C16 | C12 | 118.1° | 120.0° |
| N17 | C16 | O18 | 124.3° | 120.0° |
| C16 | N17 | H15 | 116.9° | 120.0° |
| O33 | C31 | O32 | 121.6° | 120.0° |
| O33 | C31 | C30 | 120.1° | 120.0° |
| O24 | C22 | C23 | 117.2° | 120.0° |
| C22 | C23 | N25 | 119.2° | 109.4° |
| C22 | C23 | H8 | 107.0° | 109.5° |
| C22 | C23 | H9 | 107.0° | 109.4° |
| C9 | O13 | C12 | 109.7° | 105.3° |
| O13 | C9 | C10 | 108.7° | 104.8° |
| O13 | C9 | H21 | 109.2° | 110.4° |
| O13 | C12 | C16 | 108.0° | 110.4° |
| O13 | C12 | C11 | 106.7° | 104.8° |
| O13 | C12 | H16 | 110.0° | 110.5° |
| C9 | C10 | C11 | 103.7° | 104.1° |
| C9 | C10 | O14 | 108.9° | 110.5° |
| C9 | C10 | H19 | 110.8° | 110.7° |
| C10 | C9 | H21 | 108.5° | 110.4° |
| O32 | C31 | C30 | 118.3° | 120.0° |
| C31 | O32 | H1 | 109.5° | 117.0° |
| C31 | C30 | N25 | 114.4° | 109.5° |
| C31 | C30 | H2 | 108.3° | 109.5° |
| C31 | C30 | H3 | 108.2° | 109.4° |
| C23 | N25 | C30 | 121.2° | 111.0° |
| C23 | N25 | C26 | 119.3° | 111.0° |
| N25 | C23 | H8 | 107.0° | 109.5° |
| N25 | C23 | H9 | 107.0° | 109.4° |
| C12 | C16 | O18 | 117.6° | 120.0° |
| C16 | C12 | C11 | 114.6° | 110.4° |
| C16 | C12 | H16 | 108.9° | 110.4° |
| C12 | C11 | C10 | 103.9° | 104.1° |
| C12 | C11 | O15 | 114.3° | 110.5° |
| C11 | C12 | H16 | 108.6° | 110.4° |
| C12 | C11 | H17 | 109.7° | 110.5° |
| C30 | N25 | C26 | 119.4° | 111.0° |
| N25 | C30 | H2 | 108.2° | 109.5° |
| N25 | C30 | H3 | 108.2° | 109.5° |
| N25 | C26 | C27 | 113.1° | 109.5° |
| N25 | C26 | H5 | 108.5° | 109.5° |
| N25 | C26 | H6 | 108.5° | 109.5° |
| C11 | C10 | O14 | 111.3° | 110.5° |
| C10 | C11 | O15 | 107.2° | 110.5° |
| C10 | C11 | H17 | 110.0° | 110.6° |
| C11 | C10 | H19 | 110.4° | 110.5° |
| O14 | C10 | H19 | 111.5° | 110.4° |
| C10 | O14 | H20 | 109.5° | 114.0° |
| O29 | C27 | C26 | 116.7° | 120.0° |
| O29 | C27 | O28 | 124.9° | 120.0° |
| O15 | C11 | H17 | 111.3° | 110.4° |
| C11 | O15 | H18 | 109.5° | 114.0° |
| C26 | C27 | O28 | 118.4° | 120.0° |
| C27 | C26 | H5 | 108.5° | 109.5° |
| C27 | C26 | H6 | 108.6° | 109.4° |
| C27 | O28 | H7 | 109.5° | 117.0° |
| H2 | C30 | H3 | 109.4° | 109.5° |
| H5 | C26 | H6 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.4° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.6° |
| H13 | C19 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C2 | N3 | C1 | 178.4° | 179.7° |
| O7 | C2 | N3 | C4 | 178.8° | 180.0° |
| O7 | C2 | C1 | C6 | 179.4° | 180.0° |
| O7 | C2 | C1 | H23 | 0.6° | 0.1° |
| O7 | C2 | N3 | H24 | 1.2° | 0.0° |
| C2 | N3 | C4 | H24 | 180.0° | 180.0° |
| N3 | C2 | C1 | C6 | 0.9° | 0.3° |
| C2 | N3 | C4 | O8 | 178.8° | 179.9° |
| C2 | N3 | C4 | N5 | 0.5° | 0.0° |
| N3 | C2 | C1 | H23 | 179.1° | 179.8° |
| C1 | C2 | N3 | C4 | 0.3° | 0.3° |
| C2 | C1 | C6 | H23 | 180.0° | 179.9° |
| C2 | C1 | C6 | N5 | 0.6° | 0.0° |
| C2 | C1 | C6 | H22 | 179.4° | 180.0° |
| C1 | C2 | N3 | H24 | 179.6° | 179.7° |
| N3 | C4 | O8 | N5 | 179.4° | 179.9° |
| N3 | C4 | N5 | C6 | 0.9° | 0.3° |
| N3 | C4 | N5 | C9 | 177.4° | 180.0° |
| C1 | C6 | N5 | C4 | 0.3° | 0.3° |
| C1 | C6 | N5 | H22 | 180.0° | 180.0° |
| C1 | C6 | N5 | C9 | 177.9° | 180.0° |
| C19 | C20 | N21 | H11 | 120.7° | 119.9° |
| C19 | C20 | N21 | H12 | 120.7° | 119.9° |
| C20 | C19 | N17 | H13 | 120.7° | 120.0° |
| C20 | C19 | N17 | H14 | 120.7° | 120.0° |
| C19 | C20 | N21 | C22 | 111.1° | 180.0° |
| C20 | C19 | N17 | C16 | 91.9° | 180.0° |
| C19 | C20 | N21 | H10 | 68.9° | 0.0° |
| C19 | C20 | H11 | H12 | 117.9° | 120.0° |
| C20 | C19 | H13 | H14 | 117.8° | 120.0° |
| C20 | C19 | N17 | H15 | 88.2° | 0.0° |
| N21 | C20 | C19 | N17 | 55.9° | NaN° |
| C20 | N21 | C22 | H10 | 180.0° | 180.0° |
| C20 | N21 | C22 | O24 | 18.6° | 0.0° |
| C20 | N21 | C22 | C23 | 160.3° | 180.0° |
| N21 | C20 | H11 | H12 | 117.9° | 120.1° |
| N21 | C20 | C19 | H13 | 176.6° | 60.0° |
| N21 | C20 | C19 | H14 | 64.8° | 59.9° |
| O8 | C4 | N5 | C6 | 178.5° | 179.8° |
| O8 | C4 | N5 | C9 | 3.2° | 0.1° |
| O8 | C4 | N3 | H24 | 1.2° | 0.1° |
| C4 | N5 | C6 | C9 | 178.2° | 179.7° |
| C4 | N5 | C9 | O13 | 143.8° | 53.2° |
| C4 | N5 | C9 | C10 | 95.7° | 62.1° |
| C4 | N5 | C9 | H21 | 25.5° | 175.6° |
| C4 | N5 | C6 | H22 | 179.7° | 179.7° |
| N5 | C4 | N3 | H24 | 179.5° | 180.0° |
| C19 | N17 | C16 | H15 | 180.0° | 180.0° |
| C19 | N17 | C16 | C12 | 175.9° | 180.0° |
| C19 | N17 | C16 | O18 | 3.1° | 0.1° |
| N17 | C19 | C20 | H11 | 176.5° | 60.1° |
| N17 | C19 | C20 | H12 | 64.8° | 60.0° |
| N17 | C19 | H13 | H14 | 117.9° | 120.1° |
| C6 | N5 | C9 | O13 | 34.4° | 126.5° |
| C6 | N5 | C9 | C10 | 86.1° | 118.2° |
| C6 | N5 | C9 | H21 | 152.8° | 4.2° |
| N5 | C6 | C1 | H23 | 179.4° | 180.0° |
| N5 | C9 | O13 | C10 | 123.6° | 118.8° |
| N5 | C9 | O13 | H21 | 118.2° | 122.3° |
| N5 | C9 | O13 | C12 | 112.5° | 159.3° |
| N5 | C9 | C10 | H21 | 121.4° | 122.3° |
| N5 | C9 | C10 | C11 | 96.0° | 142.8° |
| N5 | C9 | C10 | O14 | 145.4° | 98.5° |
| N5 | C9 | C10 | H19 | 22.4° | 24.1° |
| C9 | N5 | C6 | H22 | 2.1° | 0.0° |
| N21 | C22 | O24 | C23 | 178.9° | 180.0° |
| N21 | C22 | C23 | N25 | 37.9° | 177.0° |
| N21 | C22 | C23 | H8 | 159.3° | 56.9° |
| N21 | C22 | C23 | H9 | 83.5° | 63.1° |
| C22 | N21 | C20 | H11 | 9.6° | 60.1° |
| C22 | N21 | C20 | H12 | 128.3° | 60.1° |
| N17 | C16 | C12 | O13 | 6.2° | 179.6° |
| N17 | C16 | C12 | O18 | 179.1° | 179.9° |
| N17 | C16 | C12 | C11 | 112.5° | 65.1° |
| C16 | N17 | C19 | H13 | 147.4° | 60.0° |
| C16 | N17 | C19 | H14 | 28.8° | 60.0° |
| N17 | C16 | C12 | H16 | 125.7° | 57.2° |
| O33 | C31 | O32 | C30 | 179.9° | 179.7° |
| O33 | C31 | C30 | N25 | 16.5° | 4.7° |
| O33 | C31 | O32 | H1 | 0.0° | 0.0° |
| O33 | C31 | C30 | H2 | 137.3° | 115.4° |
| O33 | C31 | C30 | H3 | 104.2° | 124.7° |
| O24 | C22 | C23 | N25 | 143.2° | 3.0° |
| O24 | C22 | C23 | H8 | 21.8° | 123.1° |
| O24 | C22 | C23 | H9 | 95.4° | 116.9° |
| O24 | C22 | N21 | H10 | 161.5° | 180.0° |
| C22 | C23 | N25 | H8 | 121.4° | 120.0° |
| C22 | C23 | N25 | H9 | 121.4° | 119.9° |
| C22 | C23 | N25 | C30 | 142.7° | 76.8° |
| C22 | C23 | N25 | C26 | 41.2° | 159.3° |
| C22 | C23 | H8 | H9 | 115.6° | 120.0° |
| C23 | C22 | N21 | H10 | 19.7° | 0.0° |
| O13 | C9 | C10 | H21 | 118.6° | 118.9° |
| C9 | O13 | C12 | C16 | 130.2° | 159.4° |
| C9 | O13 | C12 | C11 | 6.6° | 40.5° |
| O13 | C9 | C10 | C11 | 23.9° | 24.0° |
| O13 | C9 | C10 | O14 | 94.7° | 142.7° |
| C9 | O13 | C12 | H16 | 111.0° | 78.3° |
| O13 | C9 | C10 | H19 | 142.3° | 94.7° |
| C12 | O13 | C9 | C10 | 11.1° | 40.6° |
| O13 | C12 | C16 | C11 | 118.7° | 115.4° |
| O13 | C12 | C16 | H16 | 119.5° | 122.4° |
| O13 | C12 | C16 | O18 | 172.9° | 0.3° |
| O13 | C12 | C11 | H16 | 118.5° | 118.9° |
| O13 | C12 | C11 | C10 | 20.9° | 24.0° |
| O13 | C12 | C11 | O15 | 137.5° | 142.6° |
| O13 | C12 | C11 | H17 | 96.7° | 94.8° |
| C12 | O13 | C9 | H21 | 129.3° | 78.3° |
| C9 | C10 | C11 | C12 | 26.7° | 0.0° |
| C9 | C10 | C11 | O14 | 116.9° | 118.7° |
| C9 | C10 | C11 | H19 | 118.7° | 118.8° |
| C9 | C10 | O14 | H19 | 122.6° | 122.8° |
| C9 | C10 | C11 | O15 | 148.1° | 118.6° |
| C9 | C10 | C11 | H17 | 90.7° | 118.7° |
| C9 | C10 | O14 | H20 | 180.0° | 176.0° |
| O32 | C31 | C30 | N25 | 163.3° | 175.0° |
| O32 | C31 | C30 | H2 | 42.6° | 65.0° |
| O32 | C31 | C30 | H3 | 75.9° | 55.0° |
| C31 | C30 | N25 | C23 | 33.1° | 63.6° |
| C31 | C30 | N25 | H2 | 120.8° | 120.0° |
| C31 | C30 | N25 | H3 | 120.7° | 120.0° |
| C31 | C30 | N25 | C26 | 150.8° | 60.3° |
| C30 | C31 | O32 | H1 | 179.9° | 179.7° |
| C31 | C30 | H2 | H3 | 117.7° | 120.0° |
| C23 | N25 | C30 | C26 | 176.1° | 123.9° |
| C23 | N25 | C26 | C27 | 147.6° | 169.9° |
| C23 | N25 | C30 | H2 | 87.7° | 56.4° |
| C23 | N25 | C30 | H3 | 153.8° | 176.4° |
| C23 | N25 | C26 | H5 | 27.0° | 70.0° |
| C23 | N25 | C26 | H6 | 91.9° | 50.0° |
| N25 | C23 | H8 | H9 | 115.6° | 120.0° |
| C16 | C12 | C11 | H16 | 122.0° | 122.3° |
| C16 | C12 | C11 | C10 | 140.4° | 142.8° |
| C16 | C12 | C11 | O15 | 103.1° | 98.6° |
| C12 | C16 | N17 | H15 | 4.2° | 0.0° |
| C16 | C12 | C11 | H17 | 22.7° | 24.0° |
| O18 | C16 | C12 | C11 | 68.4° | 115.1° |
| O18 | C16 | N17 | H15 | 176.8° | 179.9° |
| O18 | C16 | C12 | H16 | 53.4° | 122.7° |
| C12 | C11 | C10 | O15 | 121.4° | 118.7° |
| C12 | C11 | C10 | H17 | 117.4° | 118.7° |
| C12 | C11 | C10 | O14 | 90.3° | 118.7° |
| C12 | C11 | O15 | H17 | 125.0° | 122.6° |
| C12 | C11 | O15 | H18 | 180.0° | 61.5° |
| C12 | C11 | C10 | H19 | 145.4° | 118.8° |
| C30 | N25 | C26 | C27 | 36.2° | 66.1° |
| N25 | C30 | H2 | H3 | 117.7° | 120.0° |
| C30 | N25 | C26 | H5 | 156.7° | 53.9° |
| C30 | N25 | C26 | H6 | 84.3° | 174.0° |
| C30 | N25 | C23 | H8 | 95.9° | 163.2° |
| C30 | N25 | C23 | H9 | 21.3° | 43.2° |
| N25 | C26 | C27 | O29 | 69.1° | 0.1° |
| N25 | C26 | C27 | H5 | 120.5° | 120.0° |
| N25 | C26 | C27 | H6 | 120.5° | 120.0° |
| N25 | C26 | C27 | O28 | 110.5° | 180.0° |
| C26 | N25 | C30 | H2 | 88.5° | 179.7° |
| C26 | N25 | C30 | H3 | 30.0° | 59.7° |
| N25 | C26 | H5 | H6 | 118.3° | 120.0° |
| C26 | N25 | C23 | H8 | 80.2° | 39.3° |
| C26 | N25 | C23 | H9 | 162.6° | 80.8° |
| C11 | C10 | O14 | H19 | 123.7° | 122.6° |
| C10 | C11 | O15 | H17 | 120.4° | 122.8° |
| C10 | C11 | C12 | H16 | 97.6° | 94.9° |
| C10 | C11 | O15 | H18 | 65.4° | 176.1° |
| C11 | C10 | O14 | H20 | 66.3° | 61.4° |
| C11 | C10 | C9 | H21 | 142.5° | 94.9° |
| O14 | C10 | C11 | O15 | 31.1° | 0.0° |
| O14 | C10 | C11 | H17 | 152.3° | 122.6° |
| O14 | C10 | C9 | H21 | 24.0° | 23.8° |
| O29 | C27 | C26 | O28 | 179.6° | 179.9° |
| O29 | C27 | C26 | H5 | 51.4° | 119.9° |
| O29 | C27 | C26 | H6 | 170.4° | 120.1° |
| O29 | C27 | O28 | H7 | 0.0° | 0.1° |
| O15 | C11 | C12 | H16 | 18.9° | 23.7° |
| O15 | C11 | C10 | H19 | 93.3° | 122.5° |
| C27 | C26 | H5 | H6 | 118.4° | 120.0° |
| C26 | C27 | O28 | H7 | 179.6° | 180.0° |
| O28 | C27 | C26 | H5 | 129.0° | 60.0° |
| O28 | C27 | C26 | H6 | 10.0° | 60.1° |
| H10 | N21 | C20 | H11 | 170.4° | 120.0° |
| H10 | N21 | C20 | H12 | 51.7° | 119.9° |
| H11 | C20 | C19 | H13 | 62.8° | 180.0° |
| H11 | C20 | C19 | H14 | 55.8° | 60.0° |
| H12 | C20 | C19 | H13 | 55.9° | 60.0° |
| H12 | C20 | C19 | H14 | 174.5° | 179.9° |
| H13 | C19 | N17 | H15 | 32.5° | 120.0° |
| H14 | C19 | N17 | H15 | 151.2° | 120.0° |
| H16 | C12 | C11 | H17 | 144.8° | 146.3° |
| H17 | C11 | O15 | H18 | 55.0° | 61.1° |
| H17 | C11 | C10 | H19 | 27.9° | 0.1° |
| H19 | C10 | O14 | H20 | 57.4° | 61.2° |
| H19 | C10 | C9 | H21 | 99.1° | 146.4° |
| H22 | C6 | C1 | H23 | 0.6° | 0.0° |
