A1APR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| N8 | C7 | sing | 1.40Å | 1.46Å | |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C3 | sing | 1.48Å | 1.45Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.31Å | 1.36Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.38Å | Aromatic |
| F19 | C18 | sing | 1.35Å | 1.36Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| N20 | C17 | sing | 1.39Å | 1.45Å | |
| N14 | C13 | doub | 1.33Å | 1.37Å | Aromatic |
| N21 | C13 | sing | 1.39Å | 1.45Å | |
| C22 | N21 | sing | 1.40Å | 1.45Å | |
| C23 | C22 | sing | 1.41Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.36Å | 1.40Å | Aromatic |
| N25 | C24 | sing | 1.32Å | 1.39Å | Aromatic |
| N26 | N25 | sing | 1.40Å | 1.31Å | Aromatic |
| C27 | N25 | sing | 1.47Å | 1.46Å | |
| C28 | C27 | sing | 1.50Å | 1.44Å | |
| O29 | C28 | doub | 1.21Å | 1.25Å | |
| N30 | C28 | sing | 1.30Å | 1.37Å | |
| C32 | C31 | sing | 1.53Å | 1.44Å | |
| C31 | N30 | sing | 1.45Å | 1.43Å | |
| C33 | N30 | sing | 1.47Å | 1.45Å | |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.37Å | Aromatic |
| C22 | N26 | doub | 1.32Å | 1.52Å | Aromatic |
| C24 | C32 | sing | 1.51Å | 1.45Å | |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H333 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N20 | H202 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| N8 | H81 | sing | 0.97Å | 1.00Å | |
| N8 | H82 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.9° | 120.9° |
| C1 | C2 | C7 | 120.1° | 120.9° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C3 | C4 | 118.6° | 119.0° |
| C2 | C3 | C9 | 122.2° | 120.5° |
| C3 | C2 | C7 | 120.0° | 118.3° |
| C4 | N5 | C6 | 120.0° | 121.9° |
| N5 | C4 | C3 | 122.0° | 120.8° |
| N5 | C4 | H41 | 119.0° | 119.6° |
| N5 | C6 | C7 | 120.9° | 121.0° |
| N5 | C6 | H61 | 119.6° | 119.5° |
| C6 | C7 | N8 | 119.1° | 120.5° |
| C6 | C7 | C2 | 118.5° | 119.1° |
| C7 | C6 | H61 | 119.5° | 119.5° |
| N8 | C7 | C2 | 122.4° | 120.4° |
| C7 | N8 | H81 | 109.5° | 120.0° |
| C7 | N8 | H82 | 109.5° | 120.0° |
| C4 | C3 | C9 | 119.2° | 120.5° |
| C3 | C4 | H41 | 119.0° | 119.6° |
| C3 | C9 | C10 | 121.7° | 119.7° |
| C3 | C9 | C18 | 118.8° | 119.7° |
| C9 | C10 | C11 | 120.0° | 119.7° |
| C10 | C9 | C18 | 119.6° | 120.6° |
| C9 | C10 | H101 | 120.0° | 120.2° |
| C10 | C11 | C12 | 121.2° | 121.9° |
| C10 | C11 | C16 | 119.3° | 119.8° |
| C11 | C10 | H101 | 120.0° | 120.1° |
| C11 | C12 | C13 | 118.6° | 118.5° |
| C12 | C11 | C16 | 119.5° | 118.3° |
| C11 | C12 | H121 | 120.7° | 120.8° |
| C12 | C13 | N14 | 120.4° | 121.5° |
| C12 | C13 | N21 | 123.1° | 119.3° |
| C13 | C12 | H121 | 120.7° | 120.7° |
| N14 | C15 | C16 | 119.2° | 120.2° |
| C15 | N14 | C13 | 121.2° | 122.7° |
| N14 | C15 | H151 | 120.4° | 119.9° |
| C15 | C16 | C17 | 117.6° | 121.6° |
| C15 | C16 | C11 | 121.2° | 118.8° |
| C16 | C15 | H151 | 120.4° | 119.9° |
| C16 | C17 | C18 | 120.3° | 119.6° |
| C16 | C17 | N20 | 118.4° | 120.2° |
| C17 | C16 | C11 | 121.2° | 119.6° |
| F19 | C18 | C17 | 120.3° | 119.6° |
| F19 | C18 | C9 | 120.1° | 119.6° |
| C18 | C17 | N20 | 121.3° | 120.2° |
| C17 | C18 | C9 | 119.6° | 120.8° |
| C17 | N20 | H201 | 109.5° | 120.0° |
| C17 | N20 | H202 | 109.5° | 120.0° |
| N14 | C13 | N21 | 116.4° | 119.3° |
| C13 | N21 | C22 | 124.4° | 120.0° |
| C13 | N21 | H211 | 117.8° | 120.0° |
| N21 | C22 | C23 | 125.3° | 126.0° |
| N21 | C22 | N26 | 129.5° | 126.0° |
| C22 | N21 | H211 | 117.8° | 120.0° |
| C22 | C23 | C24 | 107.9° | 107.5° |
| C23 | C22 | N26 | 105.2° | 108.0° |
| C22 | C23 | H231 | 126.1° | 126.3° |
| C23 | C24 | N25 | 109.3° | 107.7° |
| C23 | C24 | C32 | 124.5° | 125.5° |
| C24 | C23 | H231 | 126.1° | 126.2° |
| C24 | N25 | N26 | 109.9° | 109.5° |
| C24 | N25 | C27 | 123.5° | 122.8° |
| N25 | C24 | C32 | 126.2° | 126.7° |
| N26 | N25 | C27 | 126.5° | 127.7° |
| N25 | N26 | C22 | 107.6° | 107.3° |
| N25 | C27 | C28 | 110.3° | 109.4° |
| N25 | C27 | H271 | 109.3° | 109.5° |
| N25 | C27 | H272 | 109.3° | 109.5° |
| C27 | C28 | O29 | 121.4° | 116.8° |
| C27 | C28 | N30 | 116.5° | 126.4° |
| C28 | C27 | H271 | 109.3° | 109.4° |
| C28 | C27 | H272 | 109.3° | 109.5° |
| O29 | C28 | N30 | 122.0° | 116.8° |
| C28 | N30 | C31 | 124.9° | 138.2° |
| C28 | N30 | C33 | 117.8° | 110.9° |
| C32 | C31 | N30 | 114.2° | 111.5° |
| C31 | C32 | C24 | 121.3° | 109.2° |
| C32 | C31 | H312 | 108.3° | 109.1° |
| C32 | C31 | H311 | 108.3° | 109.0° |
| C31 | C32 | H322 | 106.4° | 109.5° |
| C31 | C32 | H321 | 106.4° | 109.5° |
| C31 | N30 | C33 | 117.4° | 110.9° |
| N30 | C31 | H312 | 108.3° | 109.1° |
| N30 | C31 | H311 | 108.3° | 109.1° |
| N30 | C33 | H331 | 109.5° | 109.5° |
| N30 | C33 | H333 | 109.5° | 109.5° |
| N30 | C33 | H332 | 109.5° | 109.5° |
| C24 | C32 | H322 | 106.4° | 109.5° |
| C24 | C32 | H321 | 106.4° | 109.6° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.4° | 109.4° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.4° | 109.5° |
| H312 | C31 | H311 | 109.5° | 109.0° |
| H322 | C32 | H321 | 109.5° | 109.6° |
| H331 | C33 | H333 | 109.4° | 109.4° |
| H331 | C33 | H332 | 109.5° | 109.5° |
| H333 | C33 | H332 | 109.5° | 109.4° |
| H201 | N20 | H202 | 109.5° | 120.0° |
| H81 | N8 | H82 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.7° | 179.8° |
| C1 | C2 | C7 | C6 | 180.0° | 179.8° |
| C1 | C2 | C7 | N8 | 0.3° | 0.0° |
| C1 | C2 | C3 | C4 | 179.0° | 180.0° |
| C1 | C2 | C3 | C9 | 0.3° | 0.1° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C3 | C4 | N5 | 1.2° | 0.1° |
| C3 | C2 | C7 | C6 | 0.3° | 0.4° |
| C3 | C2 | C7 | N8 | 180.0° | 179.8° |
| C2 | C3 | C4 | C9 | 178.7° | 179.9° |
| C2 | C3 | C9 | C10 | 61.0° | 115.0° |
| C2 | C3 | C9 | C18 | 120.6° | 65.0° |
| C2 | C3 | C4 | H41 | 178.8° | 180.0° |
| C3 | C2 | C1 | H11 | 89.8° | 90.3° |
| C3 | C2 | C1 | H13 | 150.1° | 29.7° |
| C3 | C2 | C1 | H12 | 30.1° | 149.8° |
| C4 | N5 | C6 | C7 | 0.5° | 0.2° |
| N5 | C4 | C3 | H41 | 180.0° | 179.9° |
| N5 | C4 | C3 | C9 | 179.9° | 180.0° |
| C4 | N5 | C6 | H61 | 179.5° | 179.9° |
| N5 | C6 | C7 | H61 | 180.0° | 179.8° |
| N5 | C6 | C7 | N8 | 179.4° | 179.8° |
| C6 | N5 | C4 | C3 | 0.6° | 0.1° |
| N5 | C6 | C7 | C2 | 0.9° | 0.4° |
| C6 | N5 | C4 | H41 | 179.4° | 180.0° |
| C6 | C7 | N8 | C2 | 179.7° | 179.8° |
| C6 | C7 | N8 | H81 | 180.0° | 179.7° |
| C6 | C7 | N8 | H82 | 60.0° | 0.2° |
| N8 | C7 | C6 | H61 | 0.6° | 0.0° |
| C7 | N8 | H81 | H82 | 120.1° | 179.9° |
| C4 | C3 | C9 | C10 | 120.3° | 64.9° |
| C4 | C3 | C2 | C7 | 0.7° | 0.2° |
| C4 | C3 | C9 | C18 | 58.1° | 115.1° |
| C3 | C9 | C10 | C18 | 178.4° | 180.0° |
| C3 | C9 | C10 | C11 | 179.6° | 180.0° |
| C3 | C9 | C18 | F19 | 0.9° | 0.1° |
| C3 | C9 | C18 | C17 | 179.9° | 180.0° |
| C9 | C3 | C2 | C7 | 179.4° | 179.7° |
| C9 | C3 | C4 | H41 | 0.1° | 0.1° |
| C3 | C9 | C10 | H101 | 0.5° | 0.0° |
| C9 | C10 | C11 | H101 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 178.5° | 179.7° |
| C10 | C9 | C18 | F19 | 179.3° | 180.0° |
| C10 | C9 | C18 | C17 | 1.5° | 0.1° |
| C9 | C10 | C11 | C16 | 0.2° | 0.0° |
| C10 | C11 | C12 | C16 | 178.7° | 179.7° |
| C10 | C11 | C12 | C13 | 179.1° | 180.0° |
| C10 | C11 | C16 | C15 | 178.9° | 180.0° |
| C10 | C11 | C16 | C17 | 0.5° | 0.1° |
| C11 | C10 | C9 | C18 | 1.2° | 0.0° |
| C10 | C11 | C12 | H121 | 0.9° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.3° |
| C12 | C11 | C16 | C17 | 179.3° | 179.7° |
| C11 | C12 | C13 | N14 | 0.4° | 0.0° |
| C11 | C12 | C13 | N21 | 178.6° | 180.0° |
| C12 | C11 | C10 | H101 | 1.4° | 0.3° |
| C12 | C13 | N14 | C15 | 1.4° | 0.3° |
| C12 | C13 | N14 | N21 | 178.3° | 180.0° |
| C12 | C13 | N21 | C22 | 10.2° | 174.6° |
| C13 | C12 | C11 | C16 | 0.4° | 0.3° |
| C12 | C13 | N21 | H211 | 169.8° | 5.5° |
| N14 | C15 | C16 | H151 | 180.0° | 179.7° |
| N14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C15 | N14 | C13 | N21 | 179.7° | 179.7° |
| N14 | C15 | C16 | C11 | 0.8° | 0.0° |
| C15 | C16 | C17 | C11 | 179.5° | 179.9° |
| C15 | C16 | C17 | C18 | 179.3° | 180.0° |
| C15 | C16 | C17 | N20 | 0.5° | 0.1° |
| C16 | C15 | N14 | C13 | 1.6° | 0.3° |
| C16 | C17 | C18 | F19 | 179.9° | 180.0° |
| C16 | C17 | C18 | N20 | 179.8° | 179.9° |
| C16 | C17 | C18 | C9 | 0.9° | 0.1° |
| C17 | C16 | C15 | H151 | 0.2° | 0.3° |
| C16 | C17 | N20 | H201 | 180.0° | 0.1° |
| C16 | C17 | N20 | H202 | 60.0° | 180.0° |
| F19 | C18 | C17 | C9 | 179.2° | 179.9° |
| F19 | C18 | C17 | N20 | 0.2° | 0.1° |
| C18 | C17 | C16 | C11 | 0.2° | 0.1° |
| C18 | C17 | N20 | H201 | 0.2° | 180.0° |
| C18 | C17 | N20 | H202 | 119.9° | 0.0° |
| N20 | C17 | C18 | C9 | 179.0° | 180.0° |
| N20 | C17 | C16 | C11 | 180.0° | 180.0° |
| C17 | N20 | H201 | H202 | 120.1° | 179.9° |
| N14 | C13 | N21 | C22 | 171.5° | 5.4° |
| C13 | N14 | C15 | H151 | 178.5° | 180.0° |
| N14 | C13 | C12 | H121 | 179.6° | 180.0° |
| N14 | C13 | N21 | H211 | 8.5° | 174.5° |
| C13 | N21 | C22 | H211 | 180.0° | 179.9° |
| C13 | N21 | C22 | C23 | 155.6° | 5.8° |
| C13 | N21 | C22 | N26 | 24.9° | 173.8° |
| N21 | C13 | C12 | H121 | 1.4° | 0.0° |
| N21 | C22 | C23 | N26 | 179.6° | 179.7° |
| N21 | C22 | C23 | C24 | 179.4° | 179.7° |
| N21 | C22 | N26 | N25 | 179.9° | 179.2° |
| N21 | C22 | C23 | H231 | 0.6° | 0.3° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | N25 | 0.8° | 1.2° |
| C23 | C22 | N26 | N25 | 0.6° | 1.1° |
| C22 | C23 | C24 | C32 | 178.8° | 178.3° |
| C23 | C22 | N21 | H211 | 24.4° | 174.1° |
| C23 | C24 | N25 | C32 | 178.0° | 179.4° |
| C23 | C24 | N25 | N26 | 1.2° | 1.9° |
| C23 | C24 | N25 | C27 | 179.1° | 177.4° |
| C23 | C24 | C32 | C31 | 170.9° | 111.6° |
| C24 | C23 | C22 | N26 | 0.2° | 0.0° |
| C23 | C24 | C32 | H322 | 67.5° | 8.3° |
| C23 | C24 | C32 | H321 | 49.2° | 128.5° |
| C24 | N25 | N26 | C27 | 177.8° | 179.3° |
| C24 | N25 | C27 | C28 | 58.4° | 59.8° |
| N25 | C24 | C32 | C31 | 11.5° | 67.7° |
| C24 | N25 | N26 | C22 | 1.1° | 1.9° |
| N25 | C24 | C23 | H231 | 179.2° | 178.8° |
| C24 | N25 | C27 | H271 | 61.7° | 179.8° |
| C24 | N25 | C27 | H272 | 178.5° | 60.2° |
| N25 | C24 | C32 | H322 | 110.2° | 172.4° |
| N25 | C24 | C32 | H321 | 133.1° | 52.2° |
| N26 | N25 | C27 | C28 | 119.1° | 121.0° |
| N26 | N25 | C24 | C32 | 179.2° | 177.6° |
| N26 | N25 | C27 | H271 | 120.8° | 1.1° |
| N26 | N25 | C27 | H272 | 1.1° | 119.0° |
| N25 | C27 | C28 | H271 | 120.1° | 120.0° |
| N25 | C27 | C28 | H272 | 120.2° | 120.0° |
| N25 | C27 | C28 | O29 | 109.4° | 136.0° |
| N25 | C27 | C28 | N30 | 69.3° | 44.1° |
| C27 | N25 | N26 | C22 | 178.9° | 177.4° |
| C27 | N25 | C24 | C32 | 3.0° | 3.2° |
| N25 | C27 | H271 | H272 | 119.6° | 120.1° |
| C27 | C28 | O29 | N30 | 178.6° | 179.9° |
| C27 | C28 | N30 | C31 | 1.7° | 5.6° |
| C27 | C28 | N30 | C33 | 179.6° | 174.4° |
| C28 | C27 | H271 | H272 | 119.6° | 120.0° |
| O29 | C28 | N30 | C31 | 179.7° | 174.5° |
| O29 | C28 | N30 | C33 | 1.7° | 5.5° |
| O29 | C28 | C27 | H271 | 130.5° | 16.0° |
| O29 | C28 | C27 | H272 | 10.8° | 104.0° |
| C28 | N30 | C31 | C32 | 66.8° | 15.4° |
| C28 | N30 | C31 | C33 | 178.0° | 180.0° |
| N30 | C28 | C27 | H271 | 50.9° | 164.1° |
| N30 | C28 | C27 | H272 | 170.6° | 75.9° |
| C28 | N30 | C31 | H312 | 172.5° | 105.1° |
| C28 | N30 | C31 | H311 | 53.9° | 135.9° |
| C28 | N30 | C33 | H331 | 180.0° | 90.0° |
| C28 | N30 | C33 | H333 | 60.0° | 30.0° |
| C28 | N30 | C33 | H332 | 60.0° | 150.0° |
| C32 | C31 | N30 | H312 | 120.7° | 120.5° |
| C32 | C31 | N30 | H311 | 120.7° | 120.5° |
| C32 | C31 | N30 | C33 | 115.2° | 164.6° |
| C31 | C32 | C24 | H322 | 121.6° | 119.9° |
| C31 | C32 | C24 | H321 | 121.7° | 119.9° |
| C32 | C31 | H312 | H311 | 117.9° | 118.9° |
| C31 | C32 | H322 | H321 | 114.7° | 120.1° |
| N30 | C31 | C32 | C24 | 41.7° | 59.0° |
| N30 | C31 | H312 | H311 | 117.9° | 119.0° |
| N30 | C31 | C32 | H322 | 163.3° | 178.9° |
| N30 | C31 | C32 | H321 | 80.0° | 61.0° |
| C31 | N30 | C33 | H331 | 1.9° | 90.0° |
| C31 | N30 | C33 | H333 | 118.1° | 150.0° |
| C31 | N30 | C33 | H332 | 121.9° | 30.0° |
| C33 | N30 | C31 | H312 | 5.5° | 74.8° |
| C33 | N30 | C31 | H311 | 124.1° | 44.2° |
| N30 | C33 | H331 | H333 | 120.0° | 120.0° |
| N30 | C33 | H331 | H332 | 120.0° | 120.0° |
| N30 | C33 | H333 | H332 | 120.0° | 120.0° |
| C2 | C7 | C6 | H61 | 179.0° | 179.8° |
| C7 | C2 | C1 | H11 | 89.9° | 89.9° |
| C7 | C2 | C1 | H13 | 30.2° | 150.1° |
| C7 | C2 | C1 | H12 | 150.2° | 30.0° |
| C2 | C7 | N8 | H81 | 0.3° | 0.1° |
| C2 | C7 | N8 | H82 | 120.4° | 180.0° |
| C18 | C9 | C10 | H101 | 178.8° | 179.9° |
| C11 | C16 | C15 | H151 | 179.3° | 179.6° |
| C16 | C11 | C10 | H101 | 179.9° | 179.9° |
| C16 | C11 | C12 | H121 | 179.6° | 179.7° |
| N26 | C22 | C23 | H231 | 179.8° | 180.0° |
| N26 | C22 | N21 | H211 | 155.1° | 6.3° |
| C32 | C24 | C23 | H231 | 1.1° | 1.7° |
| C24 | C32 | C31 | H312 | 162.4° | 61.6° |
| C24 | C32 | C31 | H311 | 79.0° | 179.5° |
| C24 | C32 | H322 | H321 | 114.7° | 120.2° |
| H11 | C1 | H13 | H12 | 120.0° | 120.0° |
| H312 | C31 | C32 | H322 | 76.0° | 58.4° |
| H312 | C31 | C32 | H321 | 40.7° | 178.5° |
| H311 | C31 | C32 | H322 | 42.6° | 60.6° |
| H311 | C31 | C32 | H321 | 159.3° | 59.5° |
| H331 | C33 | H333 | H332 | 120.0° | 120.0° |
