P43
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C20 | sing | 1.43Å | 1.41Å | |
| C1 | C23 | trip | 1.17Å | 1.17Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.48Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.49Å | Aromatic |
| C4 | C10 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.47Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | N9 | sing | 1.47Å | 1.41Å | |
| C10 | C11 | sing | 1.53Å | 1.59Å | |
| C10 | C15 | sing | 1.53Å | 1.61Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | N13 | sing | 1.47Å | 1.56Å | |
| N13 | C14 | sing | 1.47Å | 1.50Å | |
| N13 | C16 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | O17 | doub | 1.22Å | 1.28Å | |
| C16 | C18 | sing | 1.46Å | 1.51Å | |
| C18 | O19 | sing | 1.35Å | 1.37Å | Aromatic |
| C18 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| O19 | C20 | sing | 1.35Å | 1.35Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.50Å | Aromatic |
| C23 | C24 | sing | 1.43Å | 1.42Å | |
| C24 | C25 | sing | 1.40Å | 1.45Å | Aromatic |
| C24 | C29 | doub | 1.40Å | 1.46Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.45Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.45Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.45Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.43Å | Aromatic |
| C29 | F30 | sing | 1.35Å | 1.41Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| N9 | H91N | sing | 1.01Å | 1.00Å | |
| N9 | H92N | sing | 1.01Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C1 | C23 | 177.2° | 179.9° |
| C1 | C20 | O19 | 117.5° | 125.8° |
| C1 | C20 | C21 | 131.7° | 125.8° |
| C1 | C23 | C24 | 180.0° | 180.0° |
| C3 | C2 | C7 | 119.2° | 119.9° |
| C2 | C3 | C4 | 118.8° | 120.0° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C2 | C3 | H3 | 120.6° | 119.9° |
| C2 | C7 | C6 | 121.3° | 120.1° |
| C7 | C2 | H2 | 120.4° | 120.0° |
| C2 | C7 | H7 | 119.3° | 120.0° |
| C3 | C4 | C5 | 123.2° | 120.0° |
| C3 | C4 | C10 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.6° | 120.0° |
| C5 | C4 | C10 | 116.8° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | H5 | 120.8° | 120.0° |
| C4 | C10 | C11 | 110.6° | 109.5° |
| C4 | C10 | C15 | 107.1° | 109.4° |
| C4 | C10 | H10 | 107.2° | 109.5° |
| C5 | C6 | C7 | 119.2° | 119.9° |
| C5 | C6 | C8 | 117.3° | 120.0° |
| C6 | C5 | H5 | 120.8° | 120.0° |
| C7 | C6 | C8 | 123.5° | 120.0° |
| C6 | C7 | H7 | 119.4° | 120.0° |
| C6 | C8 | N9 | 114.2° | 109.4° |
| C6 | C8 | H81C | 108.3° | 109.5° |
| C6 | C8 | H82C | 108.3° | 109.5° |
| N9 | C8 | H81C | 108.3° | 109.4° |
| N9 | C8 | H82C | 108.3° | 109.5° |
| C8 | N9 | H91N | 109.5° | 111.0° |
| C8 | N9 | H92N | 109.4° | 111.0° |
| C11 | C10 | C15 | 118.6° | 109.5° |
| C10 | C11 | C12 | 103.7° | 109.3° |
| C11 | C10 | H10 | 106.5° | 109.4° |
| C10 | C11 | H111 | 110.9° | 109.5° |
| C10 | C11 | H112 | 110.9° | 109.5° |
| C10 | C15 | C14 | 114.6° | 109.3° |
| C15 | C10 | H10 | 106.3° | 109.5° |
| C10 | C15 | H151 | 108.2° | 109.5° |
| C10 | C15 | H152 | 108.2° | 109.5° |
| C11 | C12 | N13 | 113.2° | 108.8° |
| C12 | C11 | H111 | 110.9° | 109.5° |
| C12 | C11 | H112 | 110.9° | 109.5° |
| C11 | C12 | H121 | 108.5° | 109.5° |
| C11 | C12 | H122 | 108.6° | 109.6° |
| C12 | N13 | C14 | 114.7° | 118.8° |
| C12 | N13 | C16 | 122.7° | 120.6° |
| N13 | C12 | H121 | 108.5° | 109.6° |
| N13 | C12 | H122 | 108.5° | 109.6° |
| C14 | N13 | C16 | 122.6° | 120.6° |
| N13 | C14 | C15 | 113.8° | 108.8° |
| N13 | C14 | H141 | 108.4° | 109.6° |
| N13 | C14 | H142 | 108.4° | 109.6° |
| N13 | C16 | O17 | 122.5° | 120.0° |
| N13 | C16 | C18 | 119.6° | 120.0° |
| C15 | C14 | H141 | 108.4° | 109.6° |
| C15 | C14 | H142 | 108.4° | 109.5° |
| C14 | C15 | H151 | 108.2° | 109.5° |
| C14 | C15 | H152 | 108.2° | 109.5° |
| O17 | C16 | C18 | 117.9° | 120.0° |
| C16 | C18 | O19 | 117.8° | 125.8° |
| C16 | C18 | C22 | 133.6° | 125.8° |
| O19 | C18 | C22 | 108.6° | 108.4° |
| C18 | O19 | C20 | 110.2° | 109.4° |
| C18 | C22 | C21 | 106.6° | 106.9° |
| C18 | C22 | H22 | 126.7° | 126.5° |
| O19 | C20 | C21 | 110.8° | 108.4° |
| C20 | C21 | C22 | 103.9° | 106.9° |
| C20 | C21 | H21 | 128.0° | 126.5° |
| C21 | C22 | H22 | 126.7° | 126.6° |
| C22 | C21 | H21 | 128.1° | 126.5° |
| C23 | C24 | C25 | 117.7° | 120.2° |
| C23 | C24 | C29 | 119.0° | 120.2° |
| C25 | C24 | C29 | 123.3° | 119.6° |
| C24 | C25 | C26 | 118.6° | 119.8° |
| C24 | C25 | H25 | 120.7° | 120.1° |
| C24 | C29 | C28 | 116.8° | 119.7° |
| C24 | C29 | F30 | 123.6° | 120.1° |
| C25 | C26 | C27 | 118.3° | 120.3° |
| C26 | C25 | H25 | 120.7° | 120.1° |
| C25 | C26 | H26 | 120.9° | 119.8° |
| C26 | C27 | C28 | 121.9° | 120.4° |
| C27 | C26 | H26 | 120.9° | 119.9° |
| C26 | C27 | H27 | 119.0° | 119.8° |
| C27 | C28 | C29 | 121.2° | 120.2° |
| C28 | C27 | H27 | 119.1° | 119.8° |
| C27 | C28 | H28 | 119.4° | 119.9° |
| C28 | C29 | F30 | 119.6° | 120.1° |
| C29 | C28 | H28 | 119.4° | 119.9° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H91N | N9 | H92N | 109.5° | 111.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.7° |
| H141 | C14 | H142 | 109.5° | 109.7° |
| H151 | C15 | H152 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C20 | O19 | C18 | 179.4° | 180.0° |
| C1 | C20 | O19 | C21 | 179.6° | 179.9° |
| C1 | C20 | C21 | C22 | 179.4° | 179.7° |
| C20 | C1 | C23 | C24 | 16.9° | 135.7° |
| C1 | C20 | C21 | H21 | 0.6° | 0.1° |
| C23 | C1 | C20 | O19 | 129.6° | 93.4° |
| C23 | C1 | C20 | C21 | 49.9° | 86.7° |
| C1 | C23 | C24 | C25 | 125.3° | 137.6° |
| C1 | C23 | C24 | C29 | 54.1° | 42.6° |
| C3 | C2 | C7 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | C10 | 179.4° | 179.9° |
| C3 | C2 | C7 | C6 | 0.7° | 0.1° |
| C3 | C2 | C7 | H7 | 179.3° | 180.0° |
| C7 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C7 | C6 | C5 | 0.2° | 0.1° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C2 | C7 | C6 | C8 | 177.1° | 180.0° |
| C7 | C2 | C3 | H3 | 179.6° | 180.0° |
| C3 | C4 | C5 | C10 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C3 | C4 | C10 | C11 | 93.6° | 60.0° |
| C3 | C4 | C10 | C15 | 135.8° | 60.1° |
| C4 | C3 | C2 | H2 | 179.6° | 179.7° |
| C3 | C4 | C5 | H5 | 179.1° | 179.9° |
| C3 | C4 | C10 | H10 | 22.1° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.2° |
| C4 | C5 | C6 | C8 | 176.5° | 180.0° |
| C5 | C4 | C10 | C11 | 86.6° | 119.9° |
| C5 | C4 | C10 | C15 | 44.0° | 120.0° |
| C5 | C4 | C3 | H3 | 179.6° | 179.9° |
| C5 | C4 | C10 | H10 | 157.7° | 0.0° |
| C10 | C4 | C5 | C6 | 178.9° | 180.0° |
| C4 | C10 | C11 | C15 | 124.3° | 120.0° |
| C4 | C10 | C11 | H10 | 116.1° | 120.0° |
| C4 | C10 | C15 | H10 | 114.4° | 120.0° |
| C4 | C10 | C11 | C12 | 173.3° | 178.6° |
| C4 | C10 | C15 | C14 | 164.8° | 178.6° |
| C10 | C4 | C3 | H3 | 0.6° | 0.1° |
| C10 | C4 | C5 | H5 | 1.1° | 0.1° |
| C4 | C10 | C11 | H111 | 67.7° | 58.6° |
| C4 | C10 | C11 | H112 | 54.2° | 61.5° |
| C4 | C10 | C15 | H151 | 44.0° | 61.4° |
| C4 | C10 | C15 | H152 | 74.4° | 58.7° |
| C5 | C6 | C7 | C8 | 176.9° | 179.8° |
| C5 | C6 | C8 | N9 | 87.8° | 90.0° |
| C5 | C6 | C7 | H7 | 179.8° | 179.9° |
| C5 | C6 | C8 | H81C | 151.6° | 150.0° |
| C5 | C6 | C8 | H82C | 32.9° | 29.9° |
| C7 | C6 | C8 | N9 | 95.3° | 90.1° |
| C6 | C7 | C2 | H2 | 179.3° | 179.6° |
| C7 | C6 | C5 | H5 | 179.4° | 179.9° |
| C7 | C6 | C8 | H81C | 25.4° | 29.8° |
| C7 | C6 | C8 | H82C | 144.0° | 149.9° |
| C6 | C8 | N9 | H81C | 120.7° | 120.0° |
| C6 | C8 | N9 | H82C | 120.7° | 120.0° |
| C8 | C6 | C7 | H7 | 2.8° | 0.1° |
| C8 | C6 | C5 | H5 | 3.5° | 0.1° |
| C6 | C8 | H81C | H82C | 117.9° | 120.0° |
| C6 | C8 | N9 | H91N | 180.0° | 56.1° |
| C6 | C8 | N9 | H92N | 60.0° | 180.0° |
| N9 | C8 | H81C | H82C | 117.9° | 120.0° |
| C8 | N9 | H91N | H92N | 120.0° | 123.9° |
| C11 | C10 | C15 | H10 | 119.7° | 120.0° |
| C10 | C11 | C12 | H111 | 119.1° | 120.0° |
| C10 | C11 | C12 | H112 | 119.1° | 119.9° |
| C10 | C11 | C12 | N13 | 58.6° | 54.6° |
| C11 | C10 | C15 | C14 | 38.8° | 61.4° |
| C10 | C11 | H111 | H112 | 122.7° | 120.1° |
| C10 | C11 | C12 | H121 | 61.9° | 65.2° |
| C10 | C11 | C12 | H122 | 179.2° | 174.4° |
| C11 | C10 | C15 | H151 | 81.9° | 58.6° |
| C11 | C10 | C15 | H152 | 159.6° | 178.7° |
| C15 | C10 | C11 | C12 | 49.0° | 61.3° |
| C10 | C15 | C14 | N13 | 34.4° | 54.6° |
| C10 | C15 | C14 | H151 | 120.8° | 120.0° |
| C10 | C15 | C14 | H152 | 120.8° | 119.9° |
| C15 | C10 | C11 | H111 | 168.0° | 178.7° |
| C15 | C10 | C11 | H112 | 70.1° | 58.5° |
| C10 | C15 | C14 | H141 | 86.3° | 65.2° |
| C10 | C15 | C14 | H142 | 155.0° | 174.5° |
| C10 | C15 | H151 | H152 | 117.7° | 120.1° |
| C11 | C12 | N13 | H121 | 120.5° | 119.7° |
| C11 | C12 | N13 | H122 | 120.6° | 119.9° |
| C11 | C12 | N13 | C14 | 62.2° | 53.5° |
| C11 | C12 | N13 | C16 | 116.7° | 126.4° |
| C12 | C11 | C10 | H10 | 70.6° | 58.7° |
| C12 | C11 | H111 | H112 | 122.6° | 120.1° |
| C11 | C12 | H121 | H122 | 118.3° | 120.3° |
| C12 | N13 | C14 | C16 | 178.9° | 180.0° |
| C12 | N13 | C14 | C15 | 46.1° | 53.6° |
| C12 | N13 | C16 | O17 | 178.0° | 6.4° |
| C12 | N13 | C16 | C18 | 1.3° | 173.5° |
| N13 | C12 | C11 | H111 | 177.7° | 174.6° |
| N13 | C12 | C11 | H112 | 60.5° | 65.3° |
| N13 | C12 | H121 | H122 | 118.3° | 120.4° |
| C12 | N13 | C14 | H141 | 74.6° | 66.2° |
| C12 | N13 | C14 | H142 | 166.7° | 173.3° |
| N13 | C14 | C15 | H141 | 120.7° | 119.8° |
| N13 | C14 | C15 | H142 | 120.7° | 119.8° |
| C14 | N13 | C16 | O17 | 0.8° | 173.6° |
| C14 | N13 | C16 | C18 | 179.9° | 6.5° |
| C14 | N13 | C12 | H121 | 58.3° | 66.2° |
| C14 | N13 | C12 | H122 | 177.2° | 173.4° |
| N13 | C14 | H141 | H142 | 118.0° | 120.4° |
| N13 | C14 | C15 | H151 | 86.4° | 65.3° |
| N13 | C14 | C15 | H152 | 155.1° | 174.5° |
| C16 | N13 | C14 | C15 | 132.8° | 126.4° |
| N13 | C16 | O17 | C18 | 179.4° | 180.0° |
| N13 | C16 | C18 | O19 | 133.2° | 6.6° |
| N13 | C16 | C18 | C22 | 46.4° | 173.0° |
| C16 | N13 | C12 | H121 | 122.8° | 113.8° |
| C16 | N13 | C12 | H122 | 3.9° | 6.6° |
| C16 | N13 | C14 | H141 | 106.5° | 113.8° |
| C16 | N13 | C14 | H142 | 12.2° | 6.6° |
| C14 | C15 | C10 | H10 | 80.8° | 58.6° |
| C15 | C14 | H141 | H142 | 118.0° | 120.3° |
| C14 | C15 | H151 | H152 | 117.7° | 120.1° |
| O17 | C16 | C18 | O19 | 46.1° | 173.3° |
| O17 | C16 | C18 | C22 | 134.2° | 7.0° |
| C16 | C18 | O19 | C22 | 179.7° | 179.7° |
| C16 | C18 | O19 | C20 | 179.9° | 180.0° |
| C16 | C18 | C22 | C21 | 179.7° | 179.9° |
| C16 | C18 | C22 | H22 | 0.3° | 0.0° |
| C18 | O19 | C20 | C21 | 0.2° | 0.1° |
| O19 | C18 | C22 | C21 | 0.1° | 0.4° |
| O19 | C18 | C22 | H22 | 179.9° | 179.7° |
| C22 | C18 | O19 | C20 | 0.2° | 0.3° |
| C18 | C22 | C21 | C20 | 0.0° | 0.3° |
| C18 | C22 | C21 | H22 | 180.0° | 179.9° |
| C18 | C22 | C21 | H21 | 180.0° | 179.9° |
| O19 | C20 | C21 | C22 | 0.1° | 0.2° |
| O19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | H22 | 180.0° | 179.8° |
| C23 | C24 | C25 | C29 | 179.4° | 179.8° |
| C23 | C24 | C25 | C26 | 179.8° | 180.0° |
| C23 | C24 | C29 | C28 | 178.9° | 179.7° |
| C23 | C24 | C29 | F30 | 2.1° | 0.0° |
| C23 | C24 | C25 | H25 | 0.1° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.3° | 0.1° |
| C25 | C24 | C29 | C28 | 0.6° | 0.5° |
| C25 | C24 | C29 | F30 | 178.5° | 179.8° |
| C24 | C25 | C26 | H26 | 179.7° | 180.0° |
| C29 | C24 | C25 | C26 | 0.7° | 0.2° |
| C24 | C29 | C28 | C27 | 2.3° | 0.5° |
| C24 | C29 | C28 | F30 | 179.1° | 179.7° |
| C29 | C24 | C25 | H25 | 179.3° | 179.8° |
| C24 | C29 | C28 | H28 | 177.7° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 1.5° | 0.1° |
| C25 | C26 | C27 | H27 | 178.5° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 2.9° | 0.3° |
| C27 | C26 | C25 | H25 | 179.8° | 179.9° |
| C26 | C27 | C28 | H28 | 177.1° | 180.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.8° |
| C27 | C28 | C29 | F30 | 176.8° | 179.8° |
| C28 | C27 | C26 | H26 | 178.5° | 180.0° |
| C29 | C28 | C27 | H27 | 177.1° | 179.7° |
| F30 | C29 | C28 | H28 | 3.2° | 0.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.3° |
| H2 | C2 | C7 | H7 | 0.7° | 0.4° |
| H10 | C10 | C11 | H111 | 48.5° | 61.3° |
| H10 | C10 | C11 | H112 | 170.3° | 178.5° |
| H10 | C10 | C15 | H151 | 158.4° | 178.6° |
| H10 | C10 | C15 | H152 | 39.9° | 61.3° |
| H81C | C8 | N9 | H91N | 59.3° | 63.9° |
| H81C | C8 | N9 | H92N | 179.3° | 60.0° |
| H82C | C8 | N9 | H91N | 59.3° | 176.1° |
| H82C | C8 | N9 | H92N | 60.7° | 60.0° |
| H111 | C11 | C12 | H121 | 57.2° | 54.8° |
| H111 | C11 | C12 | H122 | 61.7° | 65.6° |
| H112 | C11 | C12 | H121 | 179.0° | 174.9° |
| H112 | C11 | C12 | H122 | 60.1° | 54.6° |
| H141 | C14 | C15 | H151 | 152.9° | 174.9° |
| H141 | C14 | C15 | H152 | 34.5° | 54.7° |
| H142 | C14 | C15 | H151 | 34.2° | 54.5° |
| H142 | C14 | C15 | H152 | 84.2° | 65.7° |
| H22 | C22 | C21 | H21 | 0.0° | 0.1° |
| H25 | C25 | C26 | H26 | 0.2° | 0.0° |
| H26 | C26 | C27 | H27 | 1.5° | 0.0° |
| H27 | C27 | C28 | H28 | 2.9° | 0.1° |
