725
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.45Å | |
| C8 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C7 | sing | 1.43Å | 1.40Å | |
| N | C1 | sing | 1.38Å | 1.33Å | |
| C10 | O2 | sing | 1.43Å | 1.42Å | |
| C7 | C9 | sing | 1.54Å | 1.53Å | |
| C7 | O | sing | 1.45Å | 1.41Å | |
| C9 | O2 | sing | 1.43Å | 1.42Å | |
| C9 | C11 | sing | 1.54Å | 1.54Å | |
| C1 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| C1 | N5 | doub | 1.31Å | 1.35Å | Aromatic |
| O | C6 | sing | 1.44Å | 1.45Å | |
| N1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.54Å | 1.53Å | |
| C11 | O3 | sing | 1.43Å | 1.42Å | |
| N5 | C18 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | C18 | doub | 1.41Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| O3 | C12 | sing | 1.43Å | 1.42Å | |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.42Å | 1.41Å | Aromatic |
| C13 | N2 | sing | 1.36Å | 1.41Å | |
| C16 | C15 | sing | 1.47Å | 1.46Å | |
| N2 | C14 | doub | 1.31Å | 1.34Å | |
| C15 | O4 | doub | 1.22Å | 1.23Å | |
| C15 | N4 | sing | 1.35Å | 1.37Å | |
| C14 | N4 | sing | 1.36Å | 1.37Å | |
| C14 | N3 | sing | 1.37Å | 1.34Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C7 | H24 | sing | 1.09Å | 1.10Å | |
| C8 | H25 | sing | 1.09Å | 1.10Å | |
| C8 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 123.3° | 120.0° |
| C | N | H15 | 105.9° | 120.1° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.4° | 109.5° |
| C8 | O1 | C7 | 113.2° | 114.0° |
| O1 | C8 | H25 | 109.5° | 109.5° |
| O1 | C8 | H26 | 109.5° | 109.5° |
| O1 | C8 | H27 | 109.4° | 109.5° |
| O1 | C7 | C9 | 107.9° | 110.4° |
| O1 | C7 | O | 111.7° | 110.4° |
| O1 | C7 | H24 | 111.1° | 110.4° |
| N | C1 | N1 | 125.2° | 125.0° |
| N | C1 | N5 | 121.3° | 125.0° |
| C1 | N | H15 | 105.9° | 119.9° |
| C10 | O2 | C9 | 114.7° | 114.1° |
| O2 | C10 | H8 | 109.5° | 109.5° |
| O2 | C10 | H9 | 109.4° | 109.4° |
| O2 | C10 | H10 | 109.5° | 109.5° |
| C9 | C7 | O | 105.8° | 104.9° |
| C7 | C9 | O2 | 109.7° | 110.5° |
| C7 | C9 | C11 | 103.6° | 104.1° |
| C7 | C9 | H23 | 110.4° | 110.6° |
| C9 | C7 | H24 | 109.2° | 110.3° |
| C7 | O | C6 | 103.7° | 105.2° |
| O | C7 | H24 | 110.9° | 110.3° |
| O2 | C9 | C11 | 110.4° | 110.6° |
| O2 | C9 | H23 | 112.0° | 110.4° |
| C9 | C11 | C6 | 103.2° | 104.1° |
| C9 | C11 | O3 | 112.7° | 110.5° |
| C9 | C11 | H19 | 110.3° | 110.7° |
| C11 | C9 | H23 | 110.4° | 110.6° |
| N1 | C1 | N5 | 113.5° | 110.0° |
| C1 | N1 | C2 | 104.9° | 107.3° |
| C1 | N1 | H13 | 127.6° | 126.4° |
| C1 | N5 | C18 | 107.2° | 109.6° |
| O | C6 | C11 | 105.1° | 104.9° |
| O | C6 | C5 | 107.1° | 110.4° |
| O | C6 | H7 | 110.1° | 110.4° |
| N1 | C2 | C18 | 109.3° | 106.0° |
| N1 | C2 | C3 | 129.3° | 133.3° |
| C2 | N1 | H13 | 127.6° | 126.3° |
| C6 | C11 | O3 | 108.1° | 110.5° |
| C11 | C6 | C5 | 116.3° | 110.4° |
| C11 | C6 | H7 | 109.0° | 110.4° |
| C6 | C11 | H19 | 110.3° | 110.5° |
| C11 | O3 | C12 | 115.0° | 114.0° |
| O3 | C11 | H19 | 111.9° | 110.4° |
| N5 | C18 | C2 | 105.2° | 107.0° |
| N5 | C18 | C17 | 133.4° | 133.0° |
| C6 | C5 | C4 | 112.3° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C6 | C5 | H6 | 108.8° | 109.4° |
| C5 | C6 | H7 | 109.1° | 110.3° |
| C18 | C2 | C3 | 121.3° | 120.6° |
| C2 | C18 | C17 | 121.1° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C2 | C3 | C13 | 116.5° | 119.7° |
| C5 | C4 | C3 | 113.6° | 109.4° |
| C5 | C4 | H3 | 108.4° | 109.5° |
| C5 | C4 | H4 | 108.4° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C4 | C5 | H6 | 108.7° | 109.5° |
| O3 | C12 | H20 | 109.5° | 109.5° |
| O3 | C12 | H21 | 109.5° | 109.5° |
| O3 | C12 | H22 | 109.4° | 109.5° |
| C18 | C17 | C16 | 118.2° | 119.4° |
| C18 | C17 | H11 | 120.9° | 120.2° |
| C4 | C3 | C13 | 122.3° | 120.2° |
| C3 | C4 | H3 | 108.4° | 109.5° |
| C3 | C4 | H4 | 108.4° | 109.4° |
| C3 | C13 | C16 | 121.7° | 119.7° |
| C3 | C13 | N2 | 116.2° | 121.2° |
| C17 | C16 | C13 | 121.2° | 120.4° |
| C17 | C16 | C15 | 119.6° | 121.5° |
| C16 | C17 | H11 | 120.9° | 120.3° |
| C16 | C13 | N2 | 122.1° | 119.0° |
| C13 | C16 | C15 | 119.1° | 118.1° |
| C13 | N2 | C14 | 116.8° | 121.6° |
| C16 | C15 | O4 | 123.8° | 121.2° |
| C16 | C15 | N4 | 114.8° | 117.6° |
| N2 | C14 | N4 | 123.0° | 123.1° |
| N2 | C14 | N3 | 120.1° | 118.5° |
| O4 | C15 | N4 | 121.4° | 121.2° |
| C15 | N4 | C14 | 124.2° | 120.6° |
| C15 | N4 | H12 | 117.9° | 119.6° |
| N4 | C14 | N3 | 116.9° | 118.4° |
| C14 | N4 | H12 | 117.9° | 119.7° |
| C14 | N3 | H1 | 120.0° | 120.0° |
| C14 | N3 | H2 | 120.0° | 120.0° |
| H1 | N3 | H2 | 120.0° | 120.0° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.4° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H10 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.4° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.4° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| H20 | C12 | H22 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| H25 | C8 | H26 | 109.4° | 109.5° |
| H25 | C8 | H27 | 109.5° | 109.5° |
| H26 | C8 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H15 | 121.9° | 180.0° |
| C | N | C1 | N1 | 0.8° | 0.0° |
| C | N | C1 | N5 | 179.5° | 179.7° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C | H16 | H18 | 120.0° | 120.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| C8 | O1 | C7 | C9 | 171.0° | 175.0° |
| C8 | O1 | C7 | O | 73.1° | 69.5° |
| C8 | O1 | C7 | H24 | 51.3° | 52.7° |
| O1 | C8 | H25 | H26 | 120.0° | 120.0° |
| O1 | C8 | H25 | H27 | 120.0° | 120.0° |
| O1 | C8 | H26 | H27 | 119.9° | 120.0° |
| O1 | C7 | C9 | O | 119.7° | 119.0° |
| O1 | C7 | C9 | H24 | 120.8° | 122.3° |
| O1 | C7 | O | H24 | 124.5° | 122.3° |
| O1 | C7 | C9 | O2 | 97.2° | 98.4° |
| O1 | C7 | C9 | C11 | 144.9° | 142.8° |
| O1 | C7 | O | C6 | 159.2° | 159.2° |
| O1 | C7 | C9 | H23 | 26.8° | 24.1° |
| C7 | O1 | C8 | H25 | 180.0° | 179.9° |
| C7 | O1 | C8 | H26 | 60.0° | 60.0° |
| C7 | O1 | C8 | H27 | 60.0° | 60.0° |
| N | C1 | N1 | N5 | 178.8° | 179.7° |
| N | C1 | N1 | C2 | 178.1° | 179.7° |
| N | C1 | N5 | C18 | 178.0° | 179.7° |
| N | C1 | N1 | H13 | 1.8° | 0.3° |
| C1 | N | C | H16 | 180.0° | 60.0° |
| C1 | N | C | H17 | 60.0° | 60.0° |
| C1 | N | C | H18 | 60.0° | 180.0° |
| C10 | O2 | C9 | C7 | 77.8° | 95.3° |
| C10 | O2 | C9 | C11 | 168.7° | 150.0° |
| O2 | C10 | H8 | H9 | 120.0° | 120.0° |
| O2 | C10 | H8 | H10 | 120.0° | 120.0° |
| O2 | C10 | H9 | H10 | 120.0° | 120.0° |
| C10 | O2 | C9 | H23 | 45.3° | 27.4° |
| C9 | C7 | O | H24 | 118.3° | 118.8° |
| C7 | C9 | O2 | C11 | 113.5° | 114.7° |
| C7 | C9 | O2 | H23 | 123.0° | 122.6° |
| C7 | C9 | C11 | H23 | 118.2° | 118.7° |
| C9 | C7 | O | C6 | 42.1° | 40.3° |
| C7 | C9 | C11 | C6 | 0.4° | 0.0° |
| C7 | C9 | C11 | O3 | 116.8° | 118.7° |
| C7 | C9 | C11 | H19 | 117.4° | 118.7° |
| O | C7 | C9 | O2 | 143.1° | 142.6° |
| O | C7 | C9 | C11 | 25.2° | 23.9° |
| C7 | O | C6 | C11 | 42.2° | 40.4° |
| C7 | O | C6 | C5 | 166.5° | 159.2° |
| C7 | O | C6 | H7 | 75.0° | 78.5° |
| O | C7 | C9 | H23 | 92.9° | 94.9° |
| O2 | C9 | C11 | H23 | 124.4° | 122.6° |
| O2 | C9 | C11 | C6 | 116.9° | 118.7° |
| O2 | C9 | C11 | O3 | 0.5° | 0.0° |
| C9 | O2 | C10 | H8 | 180.0° | 60.0° |
| C9 | O2 | C10 | H9 | 60.0° | 60.0° |
| C9 | O2 | C10 | H10 | 60.0° | 180.0° |
| O2 | C9 | C11 | H19 | 125.3° | 122.6° |
| O2 | C9 | C7 | H24 | 23.6° | 23.9° |
| C9 | C11 | C6 | O | 25.2° | 24.0° |
| C9 | C11 | C6 | O3 | 119.6° | 118.6° |
| C9 | C11 | C6 | H19 | 117.8° | 118.8° |
| C9 | C11 | O3 | H19 | 124.9° | 122.7° |
| C9 | C11 | C6 | C5 | 143.4° | 142.8° |
| C9 | C11 | O3 | C12 | 98.8° | 95.4° |
| C9 | C11 | C6 | H7 | 92.8° | 94.9° |
| C11 | C9 | C7 | H24 | 94.2° | 94.9° |
| C1 | N1 | C2 | H13 | 180.0° | 180.0° |
| N1 | C1 | N5 | C18 | 0.8° | 0.0° |
| C1 | N1 | C2 | C18 | 0.2° | 0.0° |
| C1 | N1 | C2 | C3 | 176.4° | 180.0° |
| N1 | C1 | N | H15 | 122.7° | 180.0° |
| N5 | C1 | N1 | C2 | 0.6° | 0.0° |
| C1 | N5 | C18 | C2 | 0.6° | 0.0° |
| C1 | N5 | C18 | C17 | 173.1° | 180.0° |
| N5 | C1 | N1 | H13 | 179.4° | 180.0° |
| N5 | C1 | N | H15 | 58.6° | 0.3° |
| O | C6 | C11 | C5 | 118.2° | 118.9° |
| O | C6 | C11 | H7 | 118.0° | 118.9° |
| O | C6 | C11 | O3 | 144.8° | 142.6° |
| O | C6 | C5 | H7 | 119.2° | 122.2° |
| O | C6 | C5 | C4 | 65.9° | 68.0° |
| O | C6 | C5 | H5 | 173.6° | 52.1° |
| O | C6 | C5 | H6 | 54.5° | 172.0° |
| O | C6 | C11 | H19 | 92.6° | 94.9° |
| C6 | O | C7 | H24 | 76.3° | 78.5° |
| N1 | C2 | C18 | N5 | 0.2° | 0.0° |
| N1 | C2 | C18 | C3 | 176.9° | 180.0° |
| N1 | C2 | C18 | C17 | 174.4° | 180.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| N1 | C2 | C3 | C13 | 174.8° | 180.0° |
| C6 | C11 | O3 | H19 | 121.7° | 122.6° |
| C11 | C6 | C5 | H7 | 123.7° | 122.3° |
| C11 | C6 | C5 | C4 | 177.0° | 176.6° |
| C6 | C11 | O3 | C12 | 147.7° | 150.0° |
| C11 | C6 | C5 | H5 | 56.5° | 63.4° |
| C11 | C6 | C5 | H6 | 62.6° | 56.6° |
| C6 | C11 | C9 | H23 | 118.6° | 118.8° |
| O3 | C11 | C6 | C5 | 97.0° | 98.5° |
| O3 | C11 | C6 | H7 | 26.8° | 23.7° |
| C11 | O3 | C12 | H20 | 180.0° | 60.0° |
| C11 | O3 | C12 | H21 | 60.0° | 60.0° |
| C11 | O3 | C12 | H22 | 60.0° | 180.0° |
| O3 | C11 | C9 | H23 | 125.0° | 122.6° |
| N5 | C18 | C2 | C17 | 174.6° | 180.0° |
| N5 | C18 | C2 | C3 | 177.2° | 180.0° |
| N5 | C18 | C17 | C16 | 173.5° | 180.0° |
| N5 | C18 | C17 | H11 | 6.5° | 0.1° |
| C6 | C5 | C4 | H5 | 120.5° | 120.0° |
| C6 | C5 | C4 | H6 | 120.4° | 120.0° |
| C6 | C5 | C4 | C3 | 178.4° | 180.0° |
| C6 | C5 | C4 | H3 | 57.8° | 60.0° |
| C6 | C5 | C4 | H4 | 61.1° | 60.0° |
| C6 | C5 | H5 | H6 | 118.7° | 119.9° |
| C5 | C6 | C11 | H19 | 25.7° | 24.0° |
| C18 | C2 | C3 | C4 | 176.2° | 180.0° |
| C18 | C2 | C3 | C13 | 1.4° | 0.0° |
| C2 | C18 | C17 | C16 | 0.7° | 0.0° |
| C2 | C18 | C17 | H11 | 179.3° | 179.9° |
| C18 | C2 | N1 | H13 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 88.1° | 90.0° |
| C3 | C2 | C18 | C17 | 2.6° | 0.0° |
| C2 | C3 | C4 | C13 | 174.4° | 180.0° |
| C2 | C3 | C13 | C16 | 1.5° | 0.0° |
| C2 | C3 | C13 | N2 | 177.8° | 180.0° |
| C2 | C3 | C4 | H3 | 32.5° | 30.0° |
| C2 | C3 | C4 | H4 | 151.4° | 150.0° |
| C3 | C2 | N1 | H13 | 3.6° | 0.0° |
| C5 | C4 | C3 | H3 | 120.6° | 120.0° |
| C5 | C4 | C3 | H4 | 120.6° | 120.0° |
| C5 | C4 | C3 | C13 | 97.5° | 90.0° |
| C5 | C4 | H3 | H4 | 118.1° | 120.1° |
| C4 | C5 | H5 | H6 | 118.7° | 120.1° |
| C4 | C5 | C6 | H7 | 53.2° | 54.3° |
| C12 | O3 | C11 | H19 | 26.1° | 27.4° |
| O3 | C12 | H20 | H21 | 120.0° | 120.0° |
| O3 | C12 | H20 | H22 | 120.0° | 120.0° |
| O3 | C12 | H21 | H22 | 120.0° | 120.0° |
| C18 | C17 | C16 | H11 | 180.0° | 179.9° |
| C18 | C17 | C16 | C13 | 2.3° | 0.0° |
| C18 | C17 | C16 | C15 | 174.4° | 180.0° |
| C4 | C3 | C13 | C16 | 173.2° | 180.0° |
| C4 | C3 | C13 | N2 | 3.1° | 0.1° |
| C3 | C4 | H3 | H4 | 118.1° | 120.0° |
| C3 | C4 | C5 | H5 | 61.2° | 60.0° |
| C3 | C4 | C5 | H6 | 57.9° | 60.0° |
| C3 | C13 | C16 | C17 | 3.4° | 0.0° |
| C3 | C13 | C16 | N2 | 176.1° | 179.9° |
| C3 | C13 | C16 | C15 | 173.2° | 179.9° |
| C3 | C13 | N2 | C14 | 174.2° | 180.0° |
| C13 | C3 | C4 | H3 | 141.9° | 150.0° |
| C13 | C3 | C4 | H4 | 23.1° | 30.0° |
| C17 | C16 | C13 | C15 | 176.7° | 180.0° |
| C17 | C16 | C13 | N2 | 179.5° | 180.0° |
| C17 | C16 | C15 | O4 | 0.1° | 0.1° |
| C17 | C16 | C15 | N4 | 177.8° | 180.0° |
| C16 | C13 | N2 | C14 | 2.1° | 0.0° |
| C13 | C16 | C15 | O4 | 176.6° | 180.0° |
| C13 | C16 | C15 | N4 | 1.1° | 0.0° |
| C13 | C16 | C17 | H11 | 177.7° | 179.9° |
| N2 | C13 | C16 | C15 | 2.9° | 0.0° |
| C13 | N2 | C14 | N4 | 0.5° | 0.0° |
| C13 | N2 | C14 | N3 | 177.5° | 180.0° |
| C16 | C15 | O4 | N4 | 177.5° | 180.0° |
| C16 | C15 | N4 | C14 | 1.4° | 0.0° |
| C15 | C16 | C17 | H11 | 5.6° | 0.1° |
| C16 | C15 | N4 | H12 | 178.5° | 180.0° |
| N2 | C14 | N4 | C15 | 2.3° | 0.0° |
| N2 | C14 | N4 | N3 | 178.0° | 179.9° |
| N2 | C14 | N3 | H1 | 0.0° | 180.0° |
| N2 | C14 | N3 | H2 | 180.0° | 0.1° |
| N2 | C14 | N4 | H12 | 177.7° | 180.0° |
| O4 | C15 | N4 | C14 | 179.2° | 180.0° |
| O4 | C15 | N4 | H12 | 0.8° | 0.0° |
| C15 | N4 | C14 | H12 | 180.0° | 180.0° |
| C15 | N4 | C14 | N3 | 175.7° | 179.9° |
| N4 | C14 | N3 | H1 | 178.1° | 0.1° |
| N4 | C14 | N3 | H2 | 1.9° | 180.0° |
| C14 | N3 | H1 | H2 | 180.0° | 179.9° |
| N3 | C14 | N4 | H12 | 4.3° | 0.1° |
| H3 | C4 | C5 | H5 | 178.2° | 60.0° |
| H3 | C4 | C5 | H6 | 62.7° | 180.0° |
| H4 | C4 | C5 | H5 | 59.4° | 180.0° |
| H4 | C4 | C5 | H6 | 178.5° | 59.9° |
| H5 | C5 | C6 | H7 | 67.2° | 174.3° |
| H6 | C5 | C6 | H7 | 173.7° | 65.7° |
| H7 | C6 | C11 | H19 | 149.5° | 146.2° |
| H8 | C10 | H9 | H10 | 120.0° | 120.0° |
| H15 | N | C | H16 | 58.1° | 120.0° |
| H15 | N | C | H17 | 62.0° | 120.1° |
| H15 | N | C | H18 | 178.1° | 0.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
| H19 | C11 | C9 | H23 | 0.8° | 0.0° |
| H20 | C12 | H21 | H22 | 120.0° | 120.0° |
| H23 | C9 | C7 | H24 | 147.6° | 146.4° |
| H25 | C8 | H26 | H27 | 120.0° | 120.0° |
