D45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.48Å | |
| O3 | S2 | doub | 1.42Å | 1.46Å | |
| S1 | N2 | sing | 1.67Å | 1.67Å | |
| S1 | O1 | doub | 1.42Å | 1.47Å | |
| S1 | C4 | sing | 1.77Å | 1.77Å | |
| S2 | N4 | sing | 1.67Å | 1.67Å | |
| S2 | O4 | doub | 1.42Å | 1.47Å | |
| S2 | C11 | sing | 1.77Å | 1.76Å | |
| N2 | C8 | sing | 1.48Å | 1.45Å | |
| N4 | C17 | sing | 1.48Å | 1.45Å | |
| C8 | N1 | sing | 1.46Å | 1.47Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | N3 | sing | 1.46Å | 1.46Å | |
| N1 | C5 | sing | 1.39Å | 1.41Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N3 | sing | 1.39Å | 1.41Å | |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | N2 | 109.4° | 106.9° |
| O2 | S1 | O1 | 120.7° | 123.6° |
| O2 | S1 | C4 | 110.9° | 107.0° |
| O3 | S2 | N4 | 110.2° | 106.9° |
| O3 | S2 | O4 | 120.9° | 123.7° |
| O3 | S2 | C11 | 111.0° | 107.0° |
| N2 | S1 | O1 | 105.5° | 106.9° |
| N2 | S1 | C4 | 100.1° | 103.9° |
| S1 | N2 | C8 | 121.8° | 114.7° |
| S1 | N2 | H10 | 106.3° | 122.6° |
| O1 | S1 | C4 | 108.0° | 106.9° |
| S1 | C4 | C3 | 115.3° | 119.5° |
| S1 | C4 | C5 | 122.5° | 119.6° |
| N4 | S2 | O4 | 104.8° | 106.9° |
| N4 | S2 | C11 | 99.2° | 103.8° |
| S2 | N4 | C17 | 121.8° | 114.7° |
| S2 | N4 | H19 | 106.3° | 122.7° |
| O4 | S2 | C11 | 108.4° | 106.9° |
| S2 | C11 | C16 | 115.0° | 119.4° |
| S2 | C11 | C12 | 121.9° | 119.6° |
| N2 | C8 | N1 | 112.5° | 109.3° |
| N2 | C8 | H8 | 108.7° | 109.4° |
| N2 | C8 | H9 | 108.7° | 109.5° |
| C8 | N2 | H10 | 106.3° | 122.6° |
| N4 | C17 | N3 | 110.0° | 109.3° |
| N4 | C17 | H17 | 109.3° | 109.5° |
| N4 | C17 | H18 | 109.3° | 109.5° |
| C17 | N4 | H19 | 106.3° | 122.6° |
| C8 | N1 | C5 | 123.5° | 117.0° |
| C8 | N1 | C7 | 118.4° | 111.0° |
| N1 | C8 | H8 | 108.7° | 109.5° |
| N1 | C8 | H9 | 108.7° | 109.5° |
| C3 | C4 | C5 | 122.2° | 120.9° |
| C4 | C3 | C2 | 121.2° | 120.1° |
| C4 | C3 | H2 | 119.4° | 119.9° |
| C4 | C5 | N1 | 122.3° | 123.9° |
| C4 | C5 | C6 | 116.2° | 118.4° |
| C3 | C2 | C1 | 119.2° | 119.6° |
| C3 | C2 | H1 | 120.4° | 120.2° |
| C2 | C3 | H2 | 119.4° | 120.0° |
| C11 | C16 | C15 | 119.4° | 120.1° |
| C16 | C11 | C12 | 123.1° | 121.0° |
| C11 | C16 | H16 | 120.3° | 119.9° |
| C16 | C15 | C14 | 120.0° | 119.6° |
| C16 | C15 | H15 | 120.0° | 120.2° |
| C15 | C16 | H16 | 120.3° | 120.0° |
| C11 | C12 | N3 | 123.1° | 124.0° |
| C11 | C12 | C13 | 116.4° | 118.4° |
| C17 | N3 | C12 | 122.4° | 117.1° |
| C17 | N3 | C18 | 118.8° | 111.0° |
| N3 | C17 | H17 | 109.3° | 109.5° |
| N3 | C17 | H18 | 109.3° | 109.5° |
| C5 | N1 | C7 | 118.0° | 111.0° |
| N1 | C5 | C6 | 121.4° | 117.6° |
| N1 | C7 | H4 | 109.5° | 109.4° |
| N1 | C7 | H5 | 109.5° | 109.5° |
| N1 | C7 | H6 | 109.5° | 109.5° |
| C5 | C6 | C1 | 120.9° | 120.5° |
| C5 | C6 | H3 | 119.6° | 119.7° |
| C2 | C1 | C6 | 120.3° | 120.4° |
| C2 | C1 | C9 | 118.1° | 119.8° |
| C1 | C2 | H1 | 120.4° | 120.2° |
| C15 | C14 | C13 | 120.7° | 120.4° |
| C15 | C14 | C10 | 118.3° | 119.8° |
| C14 | C15 | H15 | 120.0° | 120.2° |
| N3 | C12 | C13 | 120.5° | 117.6° |
| C12 | N3 | C18 | 118.7° | 111.0° |
| C12 | C13 | C14 | 120.4° | 120.5° |
| C12 | C13 | H7 | 119.8° | 119.7° |
| N3 | C18 | H20 | 109.5° | 109.5° |
| N3 | C18 | H21 | 109.5° | 109.5° |
| N3 | C18 | H22 | 109.5° | 109.5° |
| C6 | C1 | C9 | 121.6° | 119.8° |
| C1 | C6 | H3 | 119.5° | 119.8° |
| C1 | C9 | C10 | 115.4° | 109.4° |
| C1 | C9 | H11 | 108.0° | 109.5° |
| C1 | C9 | H12 | 108.0° | 109.4° |
| C13 | C14 | C10 | 121.1° | 119.8° |
| C14 | C13 | H7 | 119.8° | 119.8° |
| C14 | C10 | C9 | 114.6° | 109.5° |
| C14 | C10 | H13 | 108.2° | 109.5° |
| C14 | C10 | H14 | 108.2° | 109.4° |
| C10 | C9 | H11 | 108.0° | 109.5° |
| C10 | C9 | H12 | 108.0° | 109.5° |
| C9 | C10 | H13 | 108.2° | 109.5° |
| C9 | C10 | H14 | 108.2° | 109.5° |
| H4 | C7 | H5 | 109.4° | 109.4° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.6° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | N2 | O1 | 131.3° | 134.2° |
| O2 | S1 | N2 | C4 | 116.6° | 112.9° |
| O2 | S1 | O1 | C4 | 129.1° | 124.6° |
| O2 | S1 | N2 | C8 | 158.9° | 149.3° |
| O2 | S1 | C4 | C3 | 48.2° | 60.7° |
| O2 | S1 | C4 | C5 | 131.0° | 120.5° |
| O2 | S1 | N2 | H10 | 79.5° | 30.7° |
| O3 | S2 | N4 | O4 | 131.6° | 134.2° |
| O3 | S2 | N4 | C11 | 116.5° | 112.9° |
| O3 | S2 | O4 | C11 | 129.7° | 124.8° |
| O3 | S2 | N4 | C17 | 161.3° | 149.3° |
| O3 | S2 | C11 | C16 | 48.1° | 61.6° |
| O3 | S2 | C11 | C12 | 129.9° | 119.7° |
| O3 | S2 | N4 | H19 | 76.9° | 30.6° |
| N2 | S1 | O1 | C4 | 106.4° | 110.8° |
| S1 | N2 | C8 | H10 | 121.7° | 180.0° |
| S1 | N2 | C8 | N1 | 51.0° | 63.0° |
| N2 | S1 | C4 | C3 | 163.6° | 173.6° |
| N2 | S1 | C4 | C5 | 15.6° | 7.5° |
| S1 | N2 | C8 | H8 | 69.4° | 177.0° |
| S1 | N2 | C8 | H9 | 171.5° | 57.0° |
| O1 | S1 | N2 | C8 | 69.8° | 76.5° |
| O1 | S1 | C4 | C3 | 86.2° | 73.6° |
| O1 | S1 | C4 | C5 | 94.6° | 105.3° |
| O1 | S1 | N2 | H10 | 51.9° | 103.5° |
| C4 | S1 | N2 | C8 | 42.3° | 36.3° |
| S1 | C4 | C3 | C5 | 179.2° | 178.9° |
| S1 | C4 | C3 | C2 | 179.9° | 177.6° |
| S1 | C4 | C5 | N1 | 0.5° | 4.9° |
| S1 | C4 | C5 | C6 | 179.7° | 177.2° |
| S1 | C4 | C3 | H2 | 0.0° | 2.5° |
| C4 | S1 | N2 | H10 | 164.0° | 143.6° |
| N4 | S2 | O4 | C11 | 105.2° | 110.7° |
| S2 | N4 | C17 | H19 | 121.7° | 180.0° |
| N4 | S2 | C11 | C16 | 164.0° | 174.4° |
| N4 | S2 | C11 | C12 | 14.0° | 6.9° |
| S2 | N4 | C17 | N3 | 57.4° | 63.2° |
| S2 | N4 | C17 | H17 | 62.6° | 176.8° |
| S2 | N4 | C17 | H18 | 177.5° | 56.7° |
| O4 | S2 | N4 | C17 | 67.1° | 76.5° |
| O4 | S2 | C11 | C16 | 87.0° | 72.8° |
| O4 | S2 | C11 | C12 | 95.1° | 106.0° |
| O4 | S2 | N4 | H19 | 54.6° | 103.6° |
| C11 | S2 | N4 | C17 | 44.9° | 36.4° |
| S2 | C11 | C16 | C12 | 177.9° | 178.7° |
| S2 | C11 | C16 | C15 | 179.3° | 177.3° |
| S2 | C11 | C12 | N3 | 1.3° | 3.5° |
| S2 | C11 | C12 | C13 | 179.7° | 176.9° |
| S2 | C11 | C16 | H16 | 0.7° | 2.7° |
| C11 | S2 | N4 | H19 | 166.6° | 143.6° |
| N2 | C8 | N1 | H8 | 120.5° | 119.9° |
| N2 | C8 | N1 | H9 | 120.5° | 119.9° |
| N2 | C8 | N1 | C5 | 28.5° | 59.6° |
| N2 | C8 | N1 | C7 | 154.2° | 171.6° |
| N2 | C8 | H8 | H9 | 118.6° | 120.0° |
| N4 | C17 | N3 | H17 | 120.1° | 120.0° |
| N4 | C17 | N3 | H18 | 120.1° | 119.9° |
| N4 | C17 | N3 | C12 | 35.0° | 59.2° |
| N4 | C17 | N3 | C18 | 150.0° | 171.9° |
| N4 | C17 | H17 | H18 | 119.8° | 120.0° |
| C8 | N1 | C5 | C4 | 4.3° | 30.8° |
| C8 | N1 | C5 | C7 | 177.3° | 128.7° |
| C8 | N1 | C5 | C6 | 174.9° | 151.3° |
| C8 | N1 | C7 | H4 | 180.0° | 79.0° |
| C8 | N1 | C7 | H5 | 60.0° | 41.0° |
| C8 | N1 | C7 | H6 | 60.0° | 161.0° |
| N1 | C8 | H8 | H9 | 118.6° | 120.2° |
| N1 | C8 | N2 | H10 | 172.7° | 117.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | N1 | 179.7° | 176.2° |
| C3 | C4 | C5 | C6 | 1.1° | 1.7° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 179.9° |
| C5 | C4 | C3 | C2 | 0.7° | 1.3° |
| C4 | C5 | N1 | C6 | 179.2° | 177.9° |
| C4 | C5 | N1 | C7 | 178.5° | 159.6° |
| C4 | C5 | C6 | C1 | 0.6° | 0.8° |
| C5 | C4 | C3 | H2 | 179.3° | 178.7° |
| C4 | C5 | C6 | H3 | 179.4° | 178.7° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.7° | 0.9° |
| C3 | C2 | C1 | C9 | 178.7° | 179.4° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 1.6° | 0.1° |
| C16 | C11 | C12 | N3 | 179.1° | 177.8° |
| C16 | C11 | C12 | C13 | 2.5° | 1.9° |
| C11 | C16 | C15 | H15 | 178.5° | 179.9° |
| C15 | C16 | C11 | C12 | 2.8° | 1.4° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.7° |
| C16 | C15 | C14 | C10 | 179.2° | 179.4° |
| C11 | C12 | N3 | C17 | 8.2° | 29.5° |
| C11 | C12 | N3 | C13 | 178.4° | 179.6° |
| C11 | C12 | N3 | C18 | 176.8° | 158.3° |
| C11 | C12 | C13 | C14 | 1.1° | 1.1° |
| C11 | C12 | C13 | H7 | 178.9° | 178.9° |
| C12 | C11 | C16 | H16 | 177.3° | 178.6° |
| C17 | N3 | C12 | C18 | 175.0° | 128.9° |
| C17 | N3 | C12 | C13 | 170.2° | 150.9° |
| N3 | C17 | H17 | H18 | 119.7° | 120.0° |
| N3 | C17 | N4 | H19 | 179.2° | 116.7° |
| C17 | N3 | C18 | H20 | 180.0° | 79.2° |
| C17 | N3 | C18 | H21 | 60.0° | 40.9° |
| C17 | N3 | C18 | H22 | 60.0° | 160.8° |
| N1 | C5 | C6 | C1 | 179.8° | 177.2° |
| N1 | C5 | C6 | H3 | 0.2° | 3.3° |
| C5 | N1 | C7 | H4 | 2.6° | 52.9° |
| C5 | N1 | C7 | H5 | 117.4° | 172.9° |
| C5 | N1 | C7 | H6 | 122.6° | 67.1° |
| C5 | N1 | C8 | H8 | 92.0° | 179.5° |
| C5 | N1 | C8 | H9 | 149.0° | 60.3° |
| C7 | N1 | C5 | C6 | 2.4° | 22.5° |
| N1 | C7 | H4 | H5 | 120.0° | 120.0° |
| N1 | C7 | H4 | H6 | 120.0° | 120.0° |
| N1 | C7 | H5 | H6 | 120.0° | 120.0° |
| C7 | N1 | C8 | H8 | 85.3° | 51.7° |
| C7 | N1 | C8 | H9 | 33.8° | 68.5° |
| C5 | C6 | C1 | C2 | 0.3° | 0.5° |
| C5 | C6 | C1 | H3 | 180.0° | 179.5° |
| C5 | C6 | C1 | C9 | 179.1° | 179.8° |
| C2 | C1 | C6 | C9 | 179.4° | 179.7° |
| C2 | C1 | C9 | C10 | 106.4° | 90.0° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C6 | H3 | 179.7° | 180.0° |
| C2 | C1 | C9 | H11 | 14.5° | 150.0° |
| C2 | C1 | C9 | H12 | 132.7° | 30.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.2° |
| C15 | C14 | C13 | C10 | 178.9° | 179.9° |
| C15 | C14 | C10 | C9 | 108.3° | 90.0° |
| C15 | C14 | C13 | H7 | 179.9° | 179.9° |
| C15 | C14 | C10 | H13 | 12.5° | 30.1° |
| C15 | C14 | C10 | H14 | 131.0° | 150.1° |
| C14 | C15 | C16 | H16 | 178.5° | 179.9° |
| N3 | C12 | C13 | C14 | 179.6° | 178.6° |
| N3 | C12 | C13 | H7 | 0.4° | 1.5° |
| C12 | N3 | C17 | H17 | 85.1° | 179.2° |
| C12 | N3 | C17 | H18 | 155.1° | 60.7° |
| C12 | N3 | C18 | H20 | 4.8° | 52.9° |
| C12 | N3 | C18 | H21 | 115.2° | 172.9° |
| C12 | N3 | C18 | H22 | 124.8° | 67.1° |
| C13 | C12 | N3 | C18 | 4.8° | 22.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | C10 | 179.0° | 179.9° |
| C18 | N3 | C17 | H17 | 90.0° | 51.9° |
| C18 | N3 | C17 | H18 | 29.9° | 68.1° |
| N3 | C18 | H20 | H21 | 120.0° | 120.1° |
| N3 | C18 | H20 | H22 | 120.0° | 120.0° |
| N3 | C18 | H21 | H22 | 120.0° | 120.0° |
| C6 | C1 | C9 | C10 | 74.2° | 90.3° |
| C6 | C1 | C2 | H1 | 179.3° | 179.2° |
| C6 | C1 | C9 | H11 | 164.9° | 29.7° |
| C6 | C1 | C9 | H12 | 46.7° | 149.7° |
| C1 | C9 | C10 | C14 | 70.9° | 180.0° |
| C1 | C9 | C10 | H11 | 120.9° | 120.0° |
| C1 | C9 | C10 | H12 | 120.9° | 120.0° |
| C9 | C1 | C2 | H1 | 1.3° | 0.5° |
| C9 | C1 | C6 | H3 | 0.9° | 0.3° |
| C1 | C9 | H11 | H12 | 117.3° | 120.0° |
| C1 | C9 | C10 | H13 | 49.9° | 60.0° |
| C1 | C9 | C10 | H14 | 168.3° | 60.0° |
| C13 | C14 | C10 | C9 | 72.8° | 90.0° |
| C13 | C14 | C10 | H13 | 166.4° | 150.0° |
| C13 | C14 | C10 | H14 | 48.0° | 30.0° |
| C13 | C14 | C15 | H15 | 179.7° | 179.3° |
| C14 | C10 | C9 | H13 | 120.7° | 120.0° |
| C14 | C10 | C9 | H14 | 120.8° | 119.9° |
| C10 | C14 | C13 | H7 | 1.0° | 0.1° |
| C14 | C10 | C9 | H11 | 50.0° | 60.0° |
| C14 | C10 | C9 | H12 | 168.2° | 60.0° |
| C14 | C10 | H13 | H14 | 117.7° | 120.0° |
| C10 | C14 | C15 | H15 | 0.8° | 0.6° |
| C10 | C9 | H11 | H12 | 117.3° | 120.0° |
| C9 | C10 | H13 | H14 | 117.7° | 120.0° |
| H1 | C2 | C3 | H2 | 0.2° | 0.1° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H8 | C8 | N2 | H10 | 52.3° | 3.0° |
| H9 | C8 | N2 | H10 | 66.8° | 123.0° |
| H11 | C9 | C10 | H13 | 170.7° | 60.0° |
| H11 | C9 | C10 | H14 | 70.8° | 180.0° |
| H12 | C9 | C10 | H13 | 71.0° | 180.0° |
| H12 | C9 | C10 | H14 | 47.5° | 59.9° |
| H15 | C15 | C16 | H16 | 1.5° | 0.1° |
| H17 | C17 | N4 | H19 | 59.1° | 3.3° |
| H18 | C17 | N4 | H19 | 60.7° | 123.3° |
| H20 | C18 | H21 | H22 | 120.0° | 120.0° |
