5AP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C17 | sing | 1.74Å | 1.72Å | |
| C17 | C16 | doub | 1.38Å | 1.34Å | Aromatic |
| C17 | C11 | sing | 1.39Å | 1.35Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C14 | CL1 | sing | 1.74Å | 1.74Å | |
| C14 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | doub | 1.39Å | 1.36Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | C10 | sing | 1.48Å | 1.41Å | Aromatic |
| C10 | C19 | doub | 1.39Å | 1.47Å | Aromatic |
| C10 | N9 | sing | 1.33Å | 1.31Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.46Å | |
| C19 | C22 | sing | 1.39Å | 1.46Å | Aromatic |
| C20 | N21 | sing | 1.47Å | 1.32Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| N21 | H211 | sing | 1.01Å | 1.02Å | |
| N21 | H212 | sing | 1.01Å | 1.02Å | |
| C22 | N23 | sing | 1.39Å | 1.36Å | |
| C22 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N23 | H231 | sing | 0.97Å | 1.02Å | |
| N23 | H232 | sing | 0.97Å | 1.02Å | |
| N9 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.49Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | O25 | sing | 1.36Å | 1.35Å | |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| O25 | C28 | sing | 1.43Å | 1.42Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| C28 | H283 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O26 | sing | 1.36Å | 1.36Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| O26 | C29 | sing | 1.43Å | 1.42Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C29 | H293 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C17 | C16 | 119.5° | 120.1° |
| CL2 | C17 | C11 | 114.6° | 120.0° |
| C16 | C17 | C11 | 125.9° | 119.9° |
| C17 | C16 | C14 | 113.4° | 120.1° |
| C17 | C16 | H16 | 123.2° | 120.0° |
| C17 | C11 | C12 | 120.1° | 119.8° |
| C17 | C11 | C10 | 118.5° | 120.1° |
| C14 | C16 | H16 | 123.5° | 119.9° |
| C16 | C14 | CL1 | 117.2° | 119.9° |
| C16 | C14 | C13 | 123.8° | 120.2° |
| CL1 | C14 | C13 | 118.9° | 119.9° |
| C14 | C13 | C12 | 121.0° | 120.1° |
| C14 | C13 | H13 | 118.7° | 119.9° |
| C12 | C13 | H13 | 120.3° | 120.0° |
| C13 | C12 | C11 | 115.8° | 119.9° |
| C13 | C12 | H12 | 122.8° | 120.1° |
| C11 | C12 | H12 | 121.4° | 120.0° |
| C12 | C11 | C10 | 121.4° | 120.1° |
| C11 | C10 | C19 | 118.5° | 120.5° |
| C11 | C10 | N9 | 119.6° | 120.5° |
| C19 | C10 | N9 | 121.0° | 119.1° |
| C10 | C19 | C20 | 120.9° | 120.8° |
| C10 | C19 | C22 | 116.2° | 118.4° |
| C10 | N9 | C2 | 120.4° | 120.8° |
| C20 | C19 | C22 | 122.8° | 120.8° |
| C19 | C20 | N21 | 118.7° | 109.5° |
| C19 | C20 | H201 | 108.9° | 109.5° |
| C19 | C20 | H202 | 108.9° | 109.5° |
| C19 | C22 | N23 | 120.7° | 120.5° |
| C19 | C22 | N1 | 116.0° | 119.1° |
| N21 | C20 | H201 | 108.8° | 109.4° |
| N21 | C20 | H202 | 108.9° | 109.5° |
| C20 | N21 | H211 | 108.9° | 106.8° |
| C20 | N21 | H212 | 118.8° | 106.7° |
| H201 | C20 | H202 | 101.2° | 109.5° |
| H211 | N21 | H212 | 108.9° | 106.7° |
| N23 | C22 | N1 | 123.2° | 120.4° |
| C22 | N23 | H231 | 108.2° | 120.1° |
| C22 | N23 | H232 | 120.7° | 120.0° |
| C22 | N1 | C2 | 124.2° | 120.8° |
| H231 | N23 | H232 | 108.2° | 119.9° |
| N9 | C2 | N1 | 122.1° | 121.8° |
| N9 | C2 | C3 | 117.2° | 119.2° |
| N1 | C2 | C3 | 120.7° | 119.1° |
| C2 | C3 | C4 | 123.1° | 120.0° |
| C2 | C3 | C8 | 118.9° | 120.1° |
| C4 | C3 | C8 | 118.0° | 119.9° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C3 | C4 | H4 | 118.8° | 120.0° |
| C3 | C8 | C7 | 121.5° | 119.9° |
| C3 | C8 | H8 | 118.5° | 120.1° |
| C5 | C4 | H4 | 121.4° | 120.1° |
| C4 | C5 | O25 | 121.2° | 119.9° |
| C4 | C5 | C6 | 122.4° | 120.1° |
| O25 | C5 | C6 | 116.4° | 120.0° |
| C5 | O25 | C28 | 119.6° | 106.8° |
| C5 | C6 | C7 | 116.5° | 120.1° |
| C5 | C6 | H6 | 121.6° | 119.9° |
| O25 | C28 | H281 | 108.6° | 109.5° |
| O25 | C28 | H282 | 119.6° | 109.5° |
| O25 | C28 | H283 | 108.6° | 109.5° |
| H281 | C28 | H282 | 108.6° | 109.5° |
| H281 | C28 | H283 | 101.4° | 109.5° |
| H282 | C28 | H283 | 108.6° | 109.4° |
| C7 | C6 | H6 | 121.9° | 120.0° |
| C6 | C7 | C8 | 121.7° | 120.1° |
| C6 | C7 | O26 | 120.8° | 120.0° |
| C8 | C7 | O26 | 117.4° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C7 | O26 | C29 | 112.5° | 106.8° |
| O26 | C29 | H291 | 111.1° | 109.4° |
| O26 | C29 | H292 | 112.5° | 109.5° |
| O26 | C29 | H293 | 111.1° | 109.4° |
| H291 | C29 | H292 | 111.1° | 109.5° |
| H291 | C29 | H293 | 99.2° | 109.5° |
| H292 | C29 | H293 | 111.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C17 | C16 | C11 | 179.5° | 179.4° |
| CL2 | C17 | C16 | C14 | 178.7° | 180.0° |
| CL2 | C17 | C16 | H16 | 1.2° | 0.3° |
| CL2 | C17 | C11 | C12 | 179.8° | 179.9° |
| CL2 | C17 | C11 | C10 | 0.1° | 0.2° |
| C17 | C16 | C14 | H16 | 180.0° | 179.8° |
| C17 | C16 | C14 | CL1 | 179.1° | 179.7° |
| C17 | C16 | C14 | C13 | 2.0° | 0.2° |
| C16 | C17 | C11 | C12 | 0.3° | 0.5° |
| C16 | C17 | C11 | C10 | 179.7° | 179.7° |
| C11 | C17 | C16 | C14 | 0.8° | 0.5° |
| C11 | C17 | C16 | H16 | 179.3° | 179.7° |
| C17 | C11 | C12 | C13 | 0.2° | 0.2° |
| C17 | C11 | C12 | C10 | 180.0° | 179.8° |
| C17 | C11 | C12 | H12 | 179.8° | 179.8° |
| C17 | C11 | C10 | C19 | 75.2° | 125.6° |
| C17 | C11 | C10 | N9 | 93.7° | 54.7° |
| C16 | C14 | CL1 | C13 | 177.2° | 179.9° |
| C16 | C14 | C13 | C12 | 2.2° | 0.1° |
| C16 | C14 | C13 | H13 | 177.8° | 179.9° |
| H16 | C16 | C14 | CL1 | 1.0° | 0.1° |
| H16 | C16 | C14 | C13 | 178.0° | 180.0° |
| CL1 | C14 | C13 | C12 | 179.2° | 180.0° |
| CL1 | C14 | C13 | H13 | 0.8° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.0° | 0.1° |
| C14 | C13 | C12 | H12 | 179.1° | 179.9° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.8° | 180.0° |
| H13 | C13 | C12 | C11 | 179.0° | 179.9° |
| H13 | C13 | C12 | H12 | 0.9° | 0.1° |
| C12 | C11 | C10 | C19 | 104.8° | 54.6° |
| C12 | C11 | C10 | N9 | 86.2° | 125.1° |
| H12 | C12 | C11 | C10 | 0.3° | 0.0° |
| C11 | C10 | C19 | N9 | 168.8° | 179.7° |
| C11 | C10 | C19 | C20 | 11.7° | 0.0° |
| C11 | C10 | C19 | C22 | 169.4° | 180.0° |
| C11 | C10 | N9 | C2 | 169.6° | 179.7° |
| C10 | C19 | C20 | C22 | 178.8° | 179.9° |
| C10 | C19 | C20 | N21 | 83.7° | 95.8° |
| C10 | C19 | C20 | H201 | 41.5° | 144.3° |
| C10 | C19 | C20 | H202 | 151.0° | 24.3° |
| C10 | C19 | C22 | N23 | 178.3° | 180.0° |
| C10 | C19 | C22 | N1 | 0.6° | 0.1° |
| C19 | C10 | N9 | C2 | 1.0° | 0.6° |
| N9 | C10 | C19 | C20 | 179.5° | 179.7° |
| N9 | C10 | C19 | C22 | 0.7° | 0.3° |
| C10 | N9 | C2 | N1 | 0.0° | 0.5° |
| C10 | N9 | C2 | C3 | 178.3° | 179.7° |
| C19 | C20 | N21 | H201 | 125.3° | 120.0° |
| C19 | C20 | N21 | H202 | 125.3° | 120.1° |
| C19 | C20 | H201 | H202 | 114.6° | 120.0° |
| C19 | C20 | N21 | H211 | 54.7° | 180.0° |
| C19 | C20 | N21 | H212 | 180.0° | 66.1° |
| C20 | C19 | C22 | N23 | 2.8° | 0.0° |
| C20 | C19 | C22 | N1 | 178.2° | 180.0° |
| C22 | C19 | C20 | N21 | 97.5° | 84.3° |
| C22 | C19 | C20 | H201 | 137.3° | 35.7° |
| C22 | C19 | C20 | H202 | 27.8° | 155.7° |
| C19 | C22 | N23 | N1 | 178.8° | 180.0° |
| C19 | C22 | N23 | H231 | 54.7° | 179.9° |
| C19 | C22 | N23 | H232 | 180.0° | 0.1° |
| C19 | C22 | N1 | C2 | 1.6° | 0.0° |
| N21 | C20 | H201 | H202 | 114.5° | 120.0° |
| C20 | N21 | H211 | H212 | 130.9° | 113.8° |
| H201 | C20 | N21 | H211 | 180.0° | 60.0° |
| H201 | C20 | N21 | H212 | 54.7° | 53.8° |
| H202 | C20 | N21 | H211 | 70.6° | 59.9° |
| H202 | C20 | N21 | H212 | 54.7° | 173.8° |
| C22 | N23 | H231 | H232 | 132.4° | 180.0° |
| N23 | C22 | N1 | C2 | 177.3° | 180.0° |
| N1 | C22 | N23 | H231 | 124.1° | 0.0° |
| N1 | C22 | N23 | H232 | 1.2° | 180.0° |
| C22 | N1 | C2 | N9 | 1.4° | 0.3° |
| C22 | N1 | C2 | C3 | 179.6° | 180.0° |
| N9 | C2 | N1 | C3 | 178.2° | 179.8° |
| N9 | C2 | C3 | C4 | 0.7° | 0.1° |
| N9 | C2 | C3 | C8 | 178.1° | 179.7° |
| N1 | C2 | C3 | C4 | 177.6° | 179.7° |
| N1 | C2 | C3 | C8 | 3.6° | 0.1° |
| C2 | C3 | C4 | C8 | 178.8° | 179.6° |
| C2 | C3 | C4 | C5 | 179.4° | 179.8° |
| C2 | C3 | C4 | H4 | 0.5° | 0.3° |
| C2 | C3 | C8 | C7 | 179.4° | 180.0° |
| C2 | C3 | C8 | H8 | 0.6° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.6° |
| C3 | C4 | C5 | O25 | 178.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.5° |
| C4 | C3 | C8 | C7 | 1.7° | 0.4° |
| C4 | C3 | C8 | H8 | 178.3° | 179.8° |
| C8 | C3 | C4 | C5 | 0.6° | 0.6° |
| C8 | C3 | C4 | H4 | 179.4° | 179.9° |
| C3 | C8 | C7 | C6 | 2.6° | 0.2° |
| C3 | C8 | C7 | H8 | 180.0° | 179.8° |
| C3 | C8 | C7 | O26 | 178.3° | 180.0° |
| C4 | C5 | O25 | C6 | 179.2° | 179.8° |
| C4 | C5 | O25 | C28 | 11.8° | 179.7° |
| C4 | C5 | C6 | C7 | 1.1° | 0.2° |
| C4 | C5 | C6 | H6 | 178.9° | 179.8° |
| H4 | C4 | C5 | O25 | 1.2° | 0.2° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| C5 | O25 | C28 | H281 | 54.7° | 180.0° |
| C5 | O25 | C28 | H282 | 180.0° | 59.9° |
| C5 | O25 | C28 | H283 | 54.7° | 60.0° |
| O25 | C5 | C6 | C7 | 178.1° | 180.0° |
| O25 | C5 | C6 | H6 | 1.9° | 0.0° |
| C6 | C5 | O25 | C28 | 167.4° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 2.2° | 0.1° |
| C5 | C6 | C7 | O26 | 177.7° | 179.9° |
| O25 | C28 | H281 | H282 | 131.5° | 120.0° |
| O25 | C28 | H281 | H283 | 114.3° | 120.0° |
| O25 | C28 | H282 | H283 | 125.3° | 120.0° |
| H281 | C28 | H282 | H283 | 109.5° | 120.0° |
| C6 | C7 | C8 | O26 | 175.7° | 179.9° |
| C6 | C7 | C8 | H8 | 177.4° | 180.0° |
| C6 | C7 | O26 | C29 | 86.9° | 0.1° |
| H6 | C6 | C7 | C8 | 177.8° | 179.9° |
| H6 | C6 | C7 | O26 | 2.3° | 0.1° |
| C8 | C7 | O26 | C29 | 88.9° | 180.0° |
| O26 | C7 | C8 | H8 | 1.7° | 0.2° |
| C7 | O26 | C29 | H291 | 54.7° | 179.9° |
| C7 | O26 | C29 | H292 | 180.0° | 59.9° |
| C7 | O26 | C29 | H293 | 54.7° | 60.1° |
| O26 | C29 | H291 | H292 | 126.1° | 120.0° |
| O26 | C29 | H291 | H293 | 117.0° | 119.9° |
| O26 | C29 | H292 | H293 | 125.3° | 119.9° |
| H291 | C29 | H292 | H293 | 109.5° | 120.1° |
