DKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.47Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| N | C2 | sing | 1.47Å | 1.48Å | |
| O | C5 | sing | 1.43Å | 1.43Å | |
| C2 | C5 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.54Å | 1.52Å | |
| C5 | C4 | sing | 1.54Å | 1.52Å | |
| C3 | N1 | sing | 1.49Å | 1.46Å | |
| C4 | N1 | sing | 1.49Å | 1.47Å | |
| N1 | C6 | sing | 1.40Å | 1.46Å | |
| C16 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C17 | sing | 1.40Å | 1.40Å | |
| N2 | C15 | sing | 1.46Å | 1.45Å | |
| C6 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| F | C7 | sing | 1.35Å | 1.35Å | |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.52Å | 1.49Å | |
| C18 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | N3 | sing | 1.40Å | 1.41Å | |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | N3 | sing | 1.38Å | 1.40Å | |
| C14 | C13 | doub | 1.33Å | 1.34Å | |
| C9 | C10 | sing | 1.47Å | 1.49Å | |
| N3 | C12 | sing | 1.35Å | 1.39Å | |
| C13 | S | sing | 1.78Å | 1.72Å | |
| C12 | S | sing | 1.71Å | 1.71Å | |
| C12 | C11 | doub | 1.40Å | 1.41Å | |
| C10 | C11 | sing | 1.43Å | 1.49Å | |
| C10 | O1 | doub | 1.22Å | 1.24Å | |
| C11 | C19 | sing | 1.46Å | 1.49Å | |
| C19 | O3 | sing | 1.35Å | 1.33Å | |
| C19 | O2 | doub | 1.22Å | 1.23Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| O | H12 | sing | 0.97Å | 0.95Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 112.4° | 111.0° |
| C | N | C2 | 113.2° | 111.0° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.4° |
| C1 | N | C2 | 115.3° | 111.0° |
| N | C1 | H5 | 109.5° | 109.5° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H3 | 109.5° | 109.5° |
| N | C2 | C5 | 108.3° | 110.3° |
| N | C2 | C3 | 116.5° | 110.3° |
| N | C2 | H6 | 110.3° | 110.3° |
| O | C5 | C2 | 105.6° | 110.4° |
| O | C5 | C4 | 111.6° | 110.3° |
| O | C5 | H11 | 111.9° | 110.3° |
| C5 | O | H12 | 109.5° | 114.0° |
| C5 | C2 | C3 | 102.1° | 105.1° |
| C2 | C5 | C4 | 106.8° | 105.0° |
| C2 | C5 | H11 | 110.4° | 110.4° |
| C5 | C2 | H6 | 109.6° | 110.3° |
| C2 | C3 | N1 | 99.2° | 104.6° |
| C2 | C3 | H7 | 112.0° | 110.4° |
| C2 | C3 | H8 | 112.0° | 110.5° |
| C3 | C2 | H6 | 109.7° | 110.3° |
| C5 | C4 | N1 | 101.7° | 104.6° |
| C5 | C4 | H9 | 111.4° | 110.4° |
| C5 | C4 | H10 | 111.4° | 110.6° |
| C4 | C5 | H11 | 110.4° | 110.3° |
| C3 | N1 | C4 | 111.5° | 104.2° |
| C3 | N1 | C6 | 121.5° | 111.0° |
| N1 | C3 | H7 | 112.0° | 110.4° |
| N1 | C3 | H8 | 112.0° | 110.4° |
| C4 | N1 | C6 | 120.4° | 111.0° |
| N1 | C4 | H9 | 111.4° | 110.4° |
| N1 | C4 | H10 | 111.4° | 110.4° |
| N1 | C6 | C17 | 120.1° | 120.0° |
| N1 | C6 | C7 | 123.6° | 120.0° |
| C16 | N2 | C17 | 111.0° | 111.0° |
| C16 | N2 | C15 | 115.6° | 111.1° |
| N2 | C16 | H18 | 109.5° | 109.5° |
| N2 | C16 | H17 | 109.5° | 109.4° |
| N2 | C16 | H19 | 109.4° | 109.5° |
| C17 | N2 | C15 | 112.4° | 115.5° |
| N2 | C17 | C6 | 120.6° | 121.1° |
| N2 | C17 | C18 | 119.4° | 120.9° |
| N2 | C15 | C14 | 116.5° | 110.1° |
| N2 | C15 | H15 | 107.7° | 109.4° |
| N2 | C15 | H16 | 107.7° | 109.3° |
| C17 | C6 | C7 | 116.3° | 120.0° |
| C6 | C17 | C18 | 120.0° | 117.9° |
| C6 | C7 | F | 118.8° | 119.2° |
| C6 | C7 | C8 | 123.8° | 121.6° |
| F | C7 | C8 | 117.4° | 119.2° |
| C17 | C18 | C9 | 121.2° | 122.6° |
| C17 | C18 | N3 | 120.7° | 118.7° |
| C7 | C8 | C9 | 120.0° | 119.4° |
| C7 | C8 | H13 | 120.0° | 120.4° |
| C15 | C14 | N3 | 115.0° | 119.7° |
| C15 | C14 | C13 | 133.2° | 125.3° |
| C14 | C15 | H15 | 107.7° | 109.3° |
| C14 | C15 | H16 | 107.7° | 109.3° |
| C9 | C18 | N3 | 118.0° | 118.7° |
| C18 | C9 | C8 | 118.7° | 118.4° |
| C18 | C9 | C10 | 121.4° | 119.6° |
| C18 | N3 | C14 | 120.4° | 120.9° |
| C18 | N3 | C12 | 124.6° | 121.5° |
| C8 | C9 | C10 | 119.9° | 122.0° |
| C9 | C8 | H13 | 120.0° | 120.3° |
| N3 | C14 | C13 | 111.5° | 115.0° |
| C14 | N3 | C12 | 114.7° | 117.6° |
| C14 | C13 | S | 112.8° | 106.3° |
| C14 | C13 | H14 | 123.6° | 126.8° |
| C9 | C10 | C11 | 115.9° | 119.2° |
| C9 | C10 | O1 | 121.4° | 120.4° |
| N3 | C12 | S | 108.6° | 106.0° |
| N3 | C12 | C11 | 118.8° | 123.5° |
| C13 | S | C12 | 92.4° | 94.9° |
| S | C13 | H14 | 123.6° | 126.9° |
| S | C12 | C11 | 132.4° | 130.6° |
| C12 | C11 | C10 | 121.0° | 117.0° |
| C12 | C11 | C19 | 120.0° | 121.4° |
| C11 | C10 | O1 | 122.7° | 120.4° |
| C10 | C11 | C19 | 119.1° | 121.5° |
| C11 | C19 | O3 | 116.7° | 120.0° |
| C11 | C19 | O2 | 120.8° | 120.0° |
| O3 | C19 | O2 | 122.5° | 120.0° |
| C19 | O3 | H20 | 109.5° | 113.9° |
| H9 | C4 | H10 | 109.4° | 110.3° |
| H15 | C15 | H16 | 109.5° | 109.4° |
| H18 | C16 | H17 | 109.4° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H17 | C16 | H19 | 109.4° | 109.5° |
| H7 | C3 | H8 | 109.5° | 110.4° |
| H5 | C1 | H4 | 109.4° | 109.5° |
| H5 | C1 | H3 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C2 | 131.7° | 124.0° |
| C | N | C2 | C5 | 79.5° | 56.0° |
| C | N | C2 | C3 | 166.2° | 171.7° |
| C | N | C2 | H6 | 40.4° | 66.1° |
| C | N | C1 | H5 | 180.0° | 64.0° |
| C | N | C1 | H4 | 60.0° | 56.0° |
| C | N | C1 | H3 | 60.0° | 176.0° |
| N | C | H2 | H | 120.0° | 120.1° |
| N | C | H2 | H1 | 120.0° | 119.9° |
| N | C | H | H1 | 120.0° | 120.0° |
| C1 | N | C2 | C5 | 149.2° | 180.0° |
| C1 | N | C2 | C3 | 34.9° | 64.4° |
| C1 | N | C2 | H6 | 91.0° | 57.8° |
| N | C1 | H5 | H4 | 120.0° | 120.0° |
| N | C1 | H5 | H3 | 120.0° | 120.0° |
| N | C1 | H4 | H3 | 120.0° | 120.0° |
| C1 | N | C | H2 | 180.0° | 176.1° |
| C1 | N | C | H | 60.0° | 56.0° |
| C1 | N | C | H1 | 60.0° | 64.0° |
| N | C2 | C5 | O | 86.3° | 122.2° |
| N | C2 | C5 | C3 | 123.4° | 118.9° |
| N | C2 | C5 | H6 | 120.4° | 122.2° |
| N | C2 | C3 | H6 | 126.2° | 122.2° |
| N | C2 | C5 | C4 | 154.8° | 118.9° |
| N | C2 | C3 | N1 | 159.1° | 142.7° |
| N | C2 | C5 | H11 | 34.7° | 0.0° |
| N | C2 | C3 | H7 | 82.6° | 24.0° |
| N | C2 | C3 | H8 | 40.9° | 98.4° |
| C2 | N | C1 | H5 | 48.3° | 60.0° |
| C2 | N | C1 | H4 | 71.7° | 180.0° |
| C2 | N | C1 | H3 | 168.3° | 60.0° |
| C2 | N | C | H2 | 47.3° | 60.0° |
| C2 | N | C | H | 167.3° | 180.0° |
| C2 | N | C | H1 | 72.7° | 60.0° |
| O | C5 | C2 | C4 | 118.9° | 118.9° |
| O | C5 | C2 | H11 | 121.0° | 122.2° |
| O | C5 | C2 | C3 | 150.2° | 118.9° |
| O | C5 | C4 | H11 | 125.1° | 122.1° |
| O | C5 | C4 | N1 | 122.7° | 95.2° |
| O | C5 | C4 | H9 | 118.6° | 23.7° |
| O | C5 | C4 | H10 | 3.9° | 146.0° |
| O | C5 | C2 | H6 | 34.0° | 0.0° |
| C5 | C2 | C3 | H6 | 116.1° | 118.9° |
| C2 | C5 | C4 | H11 | 120.0° | 118.9° |
| C5 | C2 | C3 | N1 | 41.5° | 23.8° |
| C2 | C5 | C4 | N1 | 7.8° | 23.8° |
| C2 | C5 | C4 | H9 | 126.5° | 142.7° |
| C2 | C5 | C4 | H10 | 111.0° | 95.0° |
| C5 | C2 | C3 | H7 | 159.7° | 94.9° |
| C5 | C2 | C3 | H8 | 76.8° | 142.7° |
| C2 | C5 | O | H12 | 180.0° | 177.1° |
| C3 | C2 | C5 | C4 | 31.3° | 0.0° |
| C2 | C3 | N1 | H7 | 118.3° | 118.7° |
| C2 | C3 | N1 | H8 | 118.3° | 118.9° |
| C2 | C3 | N1 | C4 | 40.0° | 39.4° |
| C2 | C3 | N1 | C6 | 168.6° | 159.0° |
| C3 | C2 | C5 | H11 | 88.7° | 118.9° |
| C2 | C3 | H7 | H8 | 124.8° | 122.5° |
| C5 | C4 | N1 | C3 | 20.6° | 39.5° |
| C5 | C4 | N1 | H9 | 118.8° | 118.8° |
| C5 | C4 | N1 | H10 | 118.8° | 119.0° |
| C5 | C4 | N1 | C6 | 172.3° | 159.0° |
| C5 | C4 | H9 | H10 | 123.6° | 122.5° |
| C4 | C5 | O | H12 | 64.4° | 61.4° |
| C4 | C5 | C2 | H6 | 84.9° | 118.9° |
| C3 | N1 | C4 | C6 | 151.8° | 119.6° |
| C3 | N1 | C6 | C17 | 165.3° | 124.7° |
| C3 | N1 | C6 | C7 | 14.2° | 55.3° |
| C3 | N1 | C4 | H9 | 98.2° | 158.3° |
| C3 | N1 | C4 | H10 | 139.3° | 79.5° |
| N1 | C3 | H7 | H8 | 124.8° | 122.4° |
| N1 | C3 | C2 | H6 | 74.7° | 95.1° |
| C4 | N1 | C6 | C17 | 45.8° | 119.9° |
| C4 | N1 | C6 | C7 | 134.8° | 60.1° |
| N1 | C4 | H9 | H10 | 123.6° | 122.3° |
| N1 | C4 | C5 | H11 | 112.2° | 142.8° |
| C4 | N1 | C3 | H7 | 158.3° | 79.3° |
| C4 | N1 | C3 | H8 | 78.3° | 158.4° |
| N1 | C6 | C17 | N2 | 2.9° | 5.1° |
| N1 | C6 | C17 | C7 | 179.5° | 180.0° |
| N1 | C6 | C7 | F | 2.8° | 0.8° |
| N1 | C6 | C17 | C18 | 179.7° | 178.1° |
| N1 | C6 | C7 | C8 | 178.6° | 179.3° |
| C6 | N1 | C4 | H9 | 53.6° | 82.1° |
| C6 | N1 | C4 | H10 | 68.9° | 40.1° |
| C6 | N1 | C3 | H7 | 50.3° | 40.3° |
| C6 | N1 | C3 | H8 | 73.1° | 82.0° |
| C16 | N2 | C17 | C15 | 131.2° | 127.6° |
| C16 | N2 | C17 | C6 | 78.4° | 85.5° |
| C16 | N2 | C17 | C18 | 98.4° | 91.3° |
| C16 | N2 | C15 | C14 | 81.9° | 84.3° |
| C16 | N2 | C15 | H15 | 157.0° | 35.9° |
| C16 | N2 | C15 | H16 | 39.1° | 155.6° |
| N2 | C16 | H18 | H17 | 120.0° | 120.0° |
| N2 | C16 | H18 | H19 | 120.0° | 120.0° |
| N2 | C16 | H17 | H19 | 120.0° | 120.0° |
| N2 | C17 | C6 | C18 | 176.8° | 176.8° |
| N2 | C17 | C6 | C7 | 176.6° | 174.9° |
| C17 | N2 | C15 | C14 | 47.0° | 43.2° |
| N2 | C17 | C18 | C9 | 174.8° | 172.4° |
| N2 | C17 | C18 | N3 | 5.0° | 9.3° |
| C17 | N2 | C15 | H15 | 74.1° | 163.4° |
| C17 | N2 | C15 | H16 | 168.0° | 76.9° |
| C17 | N2 | C16 | H18 | 180.0° | 60.0° |
| C17 | N2 | C16 | H17 | 60.0° | 180.0° |
| C17 | N2 | C16 | H19 | 60.0° | 60.0° |
| C15 | N2 | C17 | C6 | 150.4° | 146.9° |
| C15 | N2 | C17 | C18 | 32.8° | 36.3° |
| N2 | C15 | C14 | H15 | 121.0° | 120.2° |
| N2 | C15 | C14 | H16 | 121.0° | 120.1° |
| N2 | C15 | C14 | N3 | 32.7° | 28.2° |
| N2 | C15 | C14 | C13 | 155.0° | 151.2° |
| N2 | C15 | H15 | H16 | 116.8° | 119.6° |
| C15 | N2 | C16 | H18 | 50.5° | 70.0° |
| C15 | N2 | C16 | H17 | 170.5° | 50.0° |
| C15 | N2 | C16 | H19 | 69.6° | 170.0° |
| C17 | C6 | C7 | F | 177.7° | 179.2° |
| C17 | C6 | C7 | C8 | 0.9° | 0.7° |
| C6 | C17 | C18 | C9 | 2.0° | 4.5° |
| C6 | C17 | C18 | N3 | 178.2° | 173.8° |
| C6 | C7 | F | C8 | 178.7° | 179.9° |
| C7 | C6 | C17 | C18 | 0.2° | 1.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.9° |
| C6 | C7 | C8 | H13 | 179.9° | 179.0° |
| F | C7 | C8 | C9 | 178.5° | 179.0° |
| F | C7 | C8 | H13 | 1.5° | 1.1° |
| C17 | C18 | C9 | N3 | 179.8° | 178.3° |
| C17 | C18 | C9 | C8 | 2.8° | 4.3° |
| C17 | C18 | N3 | C14 | 10.5° | 7.3° |
| C17 | C18 | C9 | C10 | 176.3° | 174.8° |
| C17 | C18 | N3 | C12 | 174.6° | 172.9° |
| C7 | C8 | C9 | C18 | 1.7° | 1.5° |
| C7 | C8 | C9 | H13 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 177.4° | 177.6° |
| C15 | C14 | N3 | C18 | 3.7° | 3.5° |
| C15 | C14 | N3 | C13 | 173.9° | 179.4° |
| C15 | C14 | N3 | C12 | 171.7° | 176.2° |
| C15 | C14 | C13 | S | 171.3° | 178.6° |
| C15 | C14 | C13 | H14 | 8.7° | 1.4° |
| C14 | C15 | H15 | H16 | 116.8° | 119.7° |
| C18 | C9 | C8 | C10 | 179.1° | 179.1° |
| C9 | C18 | N3 | C14 | 169.7° | 171.0° |
| C9 | C18 | N3 | C12 | 5.2° | 8.7° |
| C18 | C9 | C10 | C11 | 0.4° | 1.2° |
| C18 | C9 | C10 | O1 | 177.4° | 178.6° |
| C18 | C9 | C8 | H13 | 178.3° | 178.5° |
| N3 | C18 | C9 | C8 | 177.4° | 174.0° |
| C18 | N3 | C14 | C12 | 175.4° | 179.8° |
| C18 | N3 | C14 | C13 | 177.6° | 175.9° |
| N3 | C18 | C9 | C10 | 3.5° | 6.9° |
| C18 | N3 | C12 | S | 177.4° | 176.0° |
| C18 | N3 | C12 | C11 | 2.5° | 4.8° |
| C8 | C9 | C10 | C11 | 178.7° | 179.6° |
| C8 | C9 | C10 | O1 | 3.6° | 0.5° |
| N3 | C14 | C13 | S | 1.2° | 2.0° |
| C14 | N3 | C12 | S | 2.2° | 4.2° |
| C14 | N3 | C12 | C11 | 172.7° | 175.0° |
| N3 | C14 | C13 | H14 | 178.8° | 178.0° |
| N3 | C14 | C15 | H15 | 88.3° | 148.4° |
| N3 | C14 | C15 | H16 | 153.8° | 91.9° |
| C13 | C14 | N3 | C12 | 2.2° | 4.3° |
| C14 | C13 | S | H14 | 180.0° | 180.0° |
| C14 | C13 | S | C12 | 0.1° | 0.3° |
| C13 | C14 | C15 | H15 | 84.0° | 31.0° |
| C13 | C14 | C15 | H16 | 34.0° | 88.7° |
| C9 | C10 | C11 | C12 | 3.1° | 2.8° |
| C9 | C10 | C11 | O1 | 177.8° | 179.8° |
| C9 | C10 | C11 | C19 | 177.7° | 177.3° |
| C10 | C9 | C8 | H13 | 2.6° | 2.3° |
| N3 | C12 | S | C13 | 1.3° | 2.5° |
| N3 | C12 | S | C11 | 173.9° | 179.2° |
| N3 | C12 | C11 | C10 | 1.8° | 1.1° |
| N3 | C12 | C11 | C19 | 179.0° | 178.9° |
| C13 | S | C12 | C11 | 172.6° | 176.7° |
| S | C12 | C11 | C10 | 171.6° | 177.9° |
| S | C12 | C11 | C19 | 7.6° | 2.0° |
| C12 | S | C13 | H14 | 179.9° | 179.7° |
| C12 | C11 | C10 | C19 | 179.2° | 180.0° |
| C12 | C11 | C10 | O1 | 174.6° | 177.4° |
| C12 | C11 | C19 | O3 | 161.6° | 180.0° |
| C12 | C11 | C19 | O2 | 19.2° | 0.0° |
| C10 | C11 | C19 | O3 | 19.2° | 0.0° |
| C10 | C11 | C19 | O2 | 160.0° | 180.0° |
| O1 | C10 | C11 | C19 | 4.6° | 2.5° |
| C11 | C19 | O3 | O2 | 179.2° | 180.0° |
| C11 | C19 | O3 | H20 | 179.2° | 180.0° |
| O2 | C19 | O3 | H20 | 0.0° | 0.0° |
| H9 | C4 | C5 | H11 | 6.5° | 98.4° |
| H10 | C4 | C5 | H11 | 129.0° | 23.9° |
| H11 | C5 | O | H12 | 59.9° | 60.7° |
| H11 | C5 | C2 | H6 | 155.1° | 122.2° |
| H18 | C16 | H17 | H19 | 120.0° | 120.0° |
| H7 | C3 | C2 | H6 | 43.6° | 146.2° |
| H8 | C3 | C2 | H6 | 167.0° | 23.8° |
| H5 | C1 | H4 | H3 | 120.0° | 120.0° |
| H2 | C | H | H1 | 120.0° | 120.0° |
