796
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | doub | 1.22Å | 1.24Å | |
| C22 | C18 | sing | 1.47Å | 1.48Å | |
| C22 | N24 | sing | 1.35Å | 1.32Å | |
| C18 | S1 | sing | 1.79Å | 1.76Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| S1 | C15 | sing | 1.79Å | 1.79Å | Aromatic |
| C17 | C16 | sing | 1.37Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | C3 | sing | 1.48Å | 1.49Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| C5 | N9 | sing | 1.38Å | 1.30Å | |
| C5 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| N9 | C10 | sing | 1.47Å | 1.45Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| N6 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N24 | C25 | sing | 1.47Å | 1.45Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | C28 | sing | 1.53Å | 1.52Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | N43 | sing | 1.47Å | 1.46Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| N43 | H431 | sing | 1.01Å | 1.00Å | |
| N43 | H432 | sing | 1.01Å | 1.00Å | |
| C28 | C30 | sing | 1.51Å | 1.53Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C30 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C36 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C35 | CL4 | sing | 1.74Å | 1.77Å | |
| C35 | C34 | doub | 1.38Å | 1.36Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C33 | CL2 | sing | 1.74Å | 1.78Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | C18 | 120.9° | 120.0° |
| O23 | C22 | N24 | 125.3° | 120.0° |
| C18 | C22 | N24 | 113.8° | 120.0° |
| C22 | C18 | S1 | 112.7° | 128.9° |
| C22 | C18 | C17 | 135.4° | 129.0° |
| C22 | N24 | C25 | 120.1° | 120.0° |
| C22 | N24 | HN24 | 119.9° | 120.0° |
| S1 | C18 | C17 | 111.9° | 102.1° |
| C18 | S1 | C15 | 90.2° | 98.2° |
| C18 | C17 | C16 | 113.8° | 118.7° |
| C18 | C17 | H17 | 123.1° | 120.6° |
| S1 | C15 | C16 | 110.7° | 102.2° |
| S1 | C15 | C3 | 115.2° | 128.9° |
| C16 | C17 | H17 | 123.1° | 120.7° |
| C17 | C16 | C15 | 113.4° | 118.8° |
| C17 | C16 | H16 | 123.3° | 120.6° |
| C15 | C16 | H16 | 123.3° | 120.6° |
| C16 | C15 | C3 | 133.7° | 128.9° |
| C15 | C3 | C2 | 121.1° | 120.6° |
| C15 | C3 | N4 | 118.4° | 120.5° |
| C2 | C3 | N4 | 120.3° | 118.9° |
| C3 | C2 | C1 | 120.1° | 118.5° |
| C3 | C2 | H2 | 120.0° | 120.8° |
| C3 | N4 | C5 | 117.9° | 120.6° |
| C1 | C2 | H2 | 120.0° | 120.8° |
| C2 | C1 | N6 | 117.0° | 119.3° |
| C2 | C1 | H1 | 121.5° | 120.4° |
| N4 | C5 | N9 | 117.2° | 119.1° |
| N4 | C5 | N6 | 122.1° | 121.7° |
| N9 | C5 | N6 | 120.7° | 119.2° |
| C5 | N9 | C10 | 116.8° | 120.0° |
| C5 | N9 | HN9 | 121.6° | 120.0° |
| C5 | N6 | C1 | 122.6° | 121.1° |
| C10 | N9 | HN9 | 121.6° | 119.9° |
| N9 | C10 | H101 | 109.4° | 109.5° |
| N9 | C10 | H102 | 109.5° | 109.4° |
| N9 | C10 | H103 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| N6 | C1 | H1 | 121.5° | 120.3° |
| C25 | N24 | HN24 | 119.9° | 120.0° |
| N24 | C25 | C27 | 110.6° | 109.5° |
| N24 | C25 | C28 | 101.6° | 109.5° |
| N24 | C25 | H25 | 115.2° | 109.4° |
| C27 | C25 | C28 | 113.2° | 109.5° |
| C27 | C25 | H25 | 103.9° | 109.5° |
| C25 | C27 | N43 | 112.4° | 109.5° |
| C25 | C27 | H271 | 107.8° | 109.5° |
| C25 | C27 | H272 | 108.5° | 109.5° |
| C28 | C25 | H25 | 112.7° | 109.5° |
| C25 | C28 | C30 | 109.7° | 109.5° |
| C25 | C28 | H281 | 109.4° | 109.5° |
| C25 | C28 | H282 | 109.4° | 109.5° |
| N43 | C27 | H271 | 107.8° | 109.5° |
| N43 | C27 | H272 | 108.5° | 109.4° |
| C27 | N43 | H431 | 109.5° | 106.7° |
| C27 | N43 | H432 | 109.5° | 106.8° |
| H271 | C27 | H272 | 111.8° | 109.5° |
| H431 | N43 | H432 | 109.4° | 106.7° |
| C30 | C28 | H281 | 109.4° | 109.5° |
| C30 | C28 | H282 | 109.4° | 109.4° |
| C28 | C30 | C37 | 120.8° | 120.0° |
| C28 | C30 | C33 | 122.3° | 120.0° |
| H281 | C28 | H282 | 109.6° | 109.5° |
| C37 | C30 | C33 | 116.9° | 120.0° |
| C30 | C37 | C36 | 120.2° | 120.0° |
| C30 | C37 | H37 | 119.9° | 120.0° |
| C30 | C33 | C34 | 123.7° | 120.0° |
| C30 | C33 | CL2 | 121.8° | 120.0° |
| C36 | C37 | H37 | 119.9° | 120.0° |
| C37 | C36 | C35 | 119.8° | 120.0° |
| C37 | C36 | H36 | 120.1° | 120.0° |
| C35 | C36 | H36 | 120.1° | 120.0° |
| C36 | C35 | CL4 | 122.2° | 120.0° |
| C36 | C35 | C34 | 121.5° | 120.0° |
| CL4 | C35 | C34 | 116.3° | 120.0° |
| C35 | C34 | C33 | 117.8° | 120.0° |
| C35 | C34 | H34 | 121.1° | 120.0° |
| C33 | C34 | H34 | 121.1° | 120.0° |
| C34 | C33 | CL2 | 114.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | C18 | N24 | 180.0° | 179.9° |
| O23 | C22 | C18 | S1 | 7.8° | 180.0° |
| O23 | C22 | C18 | C17 | 173.7° | 0.1° |
| O23 | C22 | N24 | C25 | 17.6° | 0.0° |
| O23 | C22 | N24 | HN24 | 162.4° | 180.0° |
| C22 | C18 | S1 | C17 | 178.9° | 180.0° |
| C22 | C18 | S1 | C15 | 178.5° | 180.0° |
| C22 | C18 | C17 | C16 | 178.8° | 179.7° |
| C22 | C18 | C17 | H17 | 1.2° | 0.0° |
| C18 | C22 | N24 | C25 | 162.4° | 180.0° |
| C18 | C22 | N24 | HN24 | 17.6° | 0.0° |
| N24 | C22 | C18 | S1 | 172.3° | 0.1° |
| N24 | C22 | C18 | C17 | 6.3° | 180.0° |
| C22 | N24 | C25 | HN24 | 180.0° | 180.0° |
| C22 | N24 | C25 | C27 | 88.2° | 84.9° |
| C22 | N24 | C25 | C28 | 151.4° | 155.0° |
| C22 | N24 | C25 | H25 | 29.3° | 35.0° |
| S1 | C18 | C17 | C16 | 0.2° | 0.3° |
| S1 | C18 | C17 | H17 | 179.7° | 180.0° |
| C18 | S1 | C15 | C16 | 0.9° | 0.3° |
| C18 | S1 | C15 | C3 | 175.1° | 180.0° |
| C17 | C18 | S1 | C15 | 0.4° | 0.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 1.0° | 0.6° |
| C18 | C17 | C16 | H16 | 179.0° | 180.0° |
| S1 | C15 | C16 | C17 | 1.2° | 0.5° |
| S1 | C15 | C16 | C3 | 172.7° | 179.7° |
| S1 | C15 | C16 | H16 | 178.8° | 180.0° |
| S1 | C15 | C3 | C2 | 170.3° | 0.1° |
| S1 | C15 | C3 | N4 | 4.6° | 179.7° |
| C17 | C16 | C15 | H16 | 180.0° | 179.5° |
| C17 | C16 | C15 | C3 | 173.9° | 179.8° |
| H17 | C17 | C16 | C15 | 179.0° | 179.7° |
| H17 | C17 | C16 | H16 | 1.0° | 0.3° |
| C16 | C15 | C3 | C2 | 2.1° | 179.7° |
| C16 | C15 | C3 | N4 | 177.1° | 0.1° |
| H16 | C16 | C15 | C3 | 6.1° | 0.3° |
| C15 | C3 | C2 | N4 | 174.9° | 179.8° |
| C15 | C3 | C2 | C1 | 176.6° | 180.0° |
| C15 | C3 | C2 | H2 | 3.4° | 0.0° |
| C15 | C3 | N4 | C5 | 175.9° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | N4 | C5 | 0.9° | 0.5° |
| C3 | C2 | C1 | N6 | 1.1° | 0.0° |
| C3 | C2 | C1 | H1 | 178.9° | 180.0° |
| N4 | C3 | C2 | C1 | 1.8° | 0.2° |
| N4 | C3 | C2 | H2 | 178.2° | 179.7° |
| C3 | N4 | C5 | N9 | 179.5° | 179.8° |
| C3 | N4 | C5 | N6 | 0.6° | 0.5° |
| C2 | C1 | N6 | C5 | 0.4° | 0.0° |
| C2 | C1 | N6 | H1 | 180.0° | 180.0° |
| H2 | C2 | C1 | N6 | 178.9° | 180.0° |
| H2 | C2 | C1 | H1 | 1.1° | 0.0° |
| N4 | C5 | N9 | N6 | 179.0° | 179.8° |
| N4 | C5 | N9 | C10 | 10.6° | 179.8° |
| N4 | C5 | N9 | HN9 | 169.4° | 0.3° |
| N4 | C5 | N6 | C1 | 1.3° | 0.2° |
| C5 | N9 | C10 | HN9 | 180.0° | 179.9° |
| C5 | N9 | C10 | H101 | 123.1° | 180.0° |
| C5 | N9 | C10 | H102 | 116.9° | 60.0° |
| C5 | N9 | C10 | H103 | 3.2° | 60.0° |
| N9 | C5 | N6 | C1 | 179.8° | 180.0° |
| N6 | C5 | N9 | C10 | 170.4° | 0.0° |
| N6 | C5 | N9 | HN9 | 9.6° | 179.9° |
| C5 | N6 | C1 | H1 | 179.6° | 180.0° |
| N9 | C10 | H101 | H102 | 120.0° | 119.9° |
| N9 | C10 | H101 | H103 | 120.0° | 120.0° |
| N9 | C10 | H102 | H103 | 120.0° | 120.0° |
| HN9 | N9 | C10 | H101 | 56.9° | 0.1° |
| HN9 | N9 | C10 | H102 | 63.1° | 120.1° |
| HN9 | N9 | C10 | H103 | 176.9° | 119.9° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
| N24 | C25 | C27 | C28 | 113.2° | 120.0° |
| N24 | C25 | C27 | H25 | 124.2° | 119.9° |
| N24 | C25 | C28 | H25 | 123.8° | 119.9° |
| N24 | C25 | C27 | N43 | 166.0° | 54.9° |
| N24 | C25 | C27 | H271 | 47.2° | 175.0° |
| N24 | C25 | C27 | H272 | 74.0° | 65.0° |
| N24 | C25 | C28 | C30 | 77.3° | 65.0° |
| N24 | C25 | C28 | H281 | 162.8° | 55.0° |
| N24 | C25 | C28 | H282 | 42.7° | 175.0° |
| HN24 | N24 | C25 | C27 | 91.8° | 95.0° |
| HN24 | N24 | C25 | C28 | 28.6° | 25.0° |
| HN24 | N24 | C25 | H25 | 150.7° | 145.0° |
| C27 | C25 | C28 | H25 | 117.6° | 120.0° |
| C25 | C27 | N43 | H271 | 118.7° | 120.0° |
| C25 | C27 | N43 | H272 | 120.0° | 120.0° |
| C25 | C27 | H271 | H272 | 119.2° | 120.0° |
| C25 | C27 | N43 | H431 | 133.9° | 66.2° |
| C25 | C27 | N43 | H432 | 106.2° | 180.0° |
| C27 | C25 | C28 | C30 | 164.1° | 175.0° |
| C27 | C25 | C28 | H281 | 44.2° | 65.0° |
| C27 | C25 | C28 | H282 | 75.9° | 55.0° |
| C28 | C25 | C27 | N43 | 80.8° | 175.0° |
| C28 | C25 | C27 | H271 | 160.5° | 65.0° |
| C28 | C25 | C27 | H272 | 39.2° | 55.0° |
| C25 | C28 | C30 | H281 | 119.9° | 120.0° |
| C25 | C28 | C30 | H282 | 120.0° | 120.0° |
| C25 | C28 | H281 | H282 | 119.9° | 120.0° |
| C25 | C28 | C30 | C37 | 82.7° | 100.0° |
| C25 | C28 | C30 | C33 | 97.1° | 80.3° |
| H25 | C25 | C27 | N43 | 41.8° | 65.0° |
| H25 | C25 | C27 | H271 | 76.9° | 55.0° |
| H25 | C25 | C27 | H272 | 161.8° | 175.0° |
| H25 | C25 | C28 | C30 | 46.5° | 55.0° |
| H25 | C25 | C28 | H281 | 73.4° | 175.0° |
| H25 | C25 | C28 | H282 | 166.5° | 65.0° |
| N43 | C27 | H271 | H272 | 119.2° | 119.9° |
| C27 | N43 | H431 | H432 | 120.0° | 113.8° |
| H271 | C27 | N43 | H431 | 15.1° | 53.8° |
| H271 | C27 | N43 | H432 | 135.1° | 60.0° |
| H272 | C27 | N43 | H431 | 106.1° | 173.8° |
| H272 | C27 | N43 | H432 | 13.9° | 60.0° |
| C30 | C28 | H281 | H282 | 119.9° | 120.0° |
| C28 | C30 | C37 | C33 | 179.8° | 179.8° |
| C28 | C30 | C37 | C36 | 178.6° | 180.0° |
| C28 | C30 | C37 | H37 | 1.4° | 0.0° |
| C28 | C30 | C33 | C34 | 178.0° | 179.7° |
| C28 | C30 | C33 | CL2 | 0.2° | 0.2° |
| H281 | C28 | C30 | C37 | 37.2° | 20.0° |
| H281 | C28 | C30 | C33 | 143.0° | 159.7° |
| H282 | C28 | C30 | C37 | 157.3° | 140.0° |
| H282 | C28 | C30 | C33 | 22.9° | 39.8° |
| C30 | C37 | C36 | H37 | 180.0° | 180.0° |
| C30 | C37 | C36 | C35 | 0.0° | 0.1° |
| C30 | C37 | C36 | H36 | 180.0° | 180.0° |
| C37 | C30 | C33 | C34 | 2.2° | 0.6° |
| C37 | C30 | C33 | CL2 | 179.6° | 180.0° |
| C33 | C30 | C37 | C36 | 1.6° | 0.2° |
| C33 | C30 | C37 | H37 | 178.4° | 179.7° |
| C30 | C33 | C34 | C35 | 1.1° | 0.6° |
| C30 | C33 | C34 | CL2 | 178.3° | 179.5° |
| C30 | C33 | C34 | H34 | 178.9° | 179.7° |
| C37 | C36 | C35 | H36 | 180.0° | 179.9° |
| C37 | C36 | C35 | CL4 | 179.8° | 180.0° |
| C37 | C36 | C35 | C34 | 1.2° | 0.0° |
| H37 | C37 | C36 | C35 | 180.0° | 180.0° |
| H37 | C37 | C36 | H36 | 0.0° | 0.0° |
| C36 | C35 | CL4 | C34 | 178.7° | 180.0° |
| C36 | C35 | C34 | C33 | 0.6° | 0.3° |
| C36 | C35 | C34 | H34 | 179.4° | 180.0° |
| H36 | C36 | C35 | CL4 | 0.2° | 0.0° |
| H36 | C36 | C35 | C34 | 178.8° | 180.0° |
| CL4 | C35 | C34 | C33 | 179.3° | 179.7° |
| CL4 | C35 | C34 | H34 | 0.6° | 0.0° |
| C35 | C34 | C33 | H34 | 180.0° | 179.7° |
| C35 | C34 | C33 | CL2 | 179.4° | 180.0° |
| H34 | C34 | C33 | CL2 | 0.6° | 0.2° |
