676
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C19 | doub | 1.21Å | 1.23Å | |
| C19 | N20 | sing | 1.35Å | 1.35Å | |
| C19 | C11 | sing | 1.51Å | 1.52Å | |
| N20 | C22 | sing | 1.46Å | 1.47Å | |
| C22 | C24 | sing | 1.51Å | 1.50Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C24 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | N30 | sing | 1.47Å | 1.46Å | |
| C11 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | N5 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| N5 | C1 | sing | 1.34Å | 1.43Å | Aromatic |
| N5 | C4 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | N8 | sing | 1.46Å | 1.46Å | |
| N8 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| C9 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C2 | doub | 1.35Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | F18 | sing | 1.35Å | 1.34Å | |
| C16 | N17 | doub | 1.32Å | 1.37Å | Aromatic |
| N17 | C15 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N30 | H301 | sing | 1.01Å | 1.00Å | |
| N30 | H302 | sing | 1.01Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C19 | N20 | 122.6° | 120.0° |
| O21 | C19 | C11 | 119.9° | 120.1° |
| N20 | C19 | C11 | 117.4° | 120.0° |
| C19 | N20 | C22 | 124.2° | 120.0° |
| C19 | N20 | H20 | 117.9° | 120.0° |
| C19 | C11 | C6 | 113.9° | 109.4° |
| C19 | C11 | H111 | 108.4° | 109.5° |
| C19 | C11 | H112 | 108.4° | 109.5° |
| N20 | C22 | C24 | 116.4° | 109.5° |
| N20 | C22 | C23 | 105.6° | 109.4° |
| C22 | N20 | H20 | 117.9° | 120.0° |
| N20 | C22 | H22 | 109.5° | 109.5° |
| C24 | C22 | C23 | 107.1° | 109.5° |
| C22 | C24 | C29 | 122.3° | 120.0° |
| C22 | C24 | C25 | 118.5° | 120.0° |
| C24 | C22 | H22 | 109.3° | 109.5° |
| C22 | C23 | N30 | 111.0° | 109.5° |
| C23 | C22 | H22 | 108.6° | 109.4° |
| C22 | C23 | H231 | 109.1° | 109.5° |
| C22 | C23 | H232 | 109.1° | 109.5° |
| C29 | C24 | C25 | 119.1° | 120.0° |
| C24 | C29 | C28 | 120.2° | 120.0° |
| C24 | C29 | H29 | 119.9° | 120.0° |
| C24 | C25 | C26 | 121.0° | 120.0° |
| C24 | C25 | H25 | 119.5° | 120.0° |
| C29 | C28 | C27 | 120.8° | 120.0° |
| C28 | C29 | H29 | 119.9° | 120.0° |
| C29 | C28 | H28 | 119.6° | 120.0° |
| C28 | C27 | C26 | 119.4° | 120.0° |
| C27 | C28 | H28 | 119.6° | 120.0° |
| C28 | C27 | H27 | 120.3° | 120.0° |
| C27 | C26 | C25 | 119.4° | 120.0° |
| C26 | C27 | H27 | 120.3° | 120.0° |
| C27 | C26 | H26 | 120.3° | 120.0° |
| C26 | C25 | H25 | 119.5° | 120.0° |
| C25 | C26 | H26 | 120.3° | 120.0° |
| N30 | C23 | H231 | 109.1° | 109.4° |
| N30 | C23 | H232 | 109.1° | 109.5° |
| C23 | N30 | H301 | 109.5° | 111.0° |
| C23 | N30 | H302 | 109.5° | 111.0° |
| C11 | C6 | N5 | 111.2° | 109.5° |
| C11 | C6 | C7 | 103.6° | 109.5° |
| C6 | C11 | H111 | 108.3° | 109.5° |
| C6 | C11 | H112 | 108.3° | 109.4° |
| C11 | C6 | H6 | 111.3° | 109.6° |
| N5 | C6 | C7 | 106.7° | 109.1° |
| C6 | N5 | C1 | 124.2° | 129.8° |
| C6 | N5 | C4 | 121.6° | 121.4° |
| N5 | C6 | H6 | 112.2° | 109.5° |
| C6 | C7 | N8 | 110.7° | 112.7° |
| C7 | C6 | H6 | 111.4° | 109.5° |
| C6 | C7 | H71C | 109.2° | 108.9° |
| C6 | C7 | H72C | 109.2° | 108.9° |
| C1 | N5 | C4 | 107.6° | 108.8° |
| N5 | C1 | C3 | 105.6° | 108.4° |
| N5 | C1 | H1 | 127.2° | 125.8° |
| N5 | C4 | C9 | 116.1° | 120.7° |
| N5 | C4 | C2 | 107.9° | 108.6° |
| C1 | C3 | C2 | 110.5° | 107.4° |
| C1 | C3 | C12 | 124.8° | 126.4° |
| C3 | C1 | H1 | 127.2° | 125.8° |
| C7 | N8 | C9 | 126.6° | 122.0° |
| N8 | C7 | H71C | 109.1° | 108.8° |
| N8 | C7 | H72C | 109.1° | 108.8° |
| C7 | N8 | H8 | 116.7° | 118.9° |
| N8 | C9 | O10 | 123.2° | 121.8° |
| N8 | C9 | C4 | 117.0° | 116.4° |
| C9 | N8 | H8 | 116.7° | 119.1° |
| O10 | C9 | C4 | 119.8° | 121.8° |
| C9 | C4 | C2 | 135.7° | 130.7° |
| C4 | C2 | C3 | 107.9° | 106.9° |
| C4 | C2 | H2 | 126.0° | 126.5° |
| C2 | C3 | C12 | 124.6° | 126.3° |
| C3 | C2 | H2 | 126.0° | 126.6° |
| C3 | C12 | C14 | 122.5° | 120.9° |
| C3 | C12 | C13 | 118.7° | 120.9° |
| C14 | C12 | C13 | 118.5° | 118.2° |
| C12 | C14 | C16 | 118.5° | 119.0° |
| C12 | C14 | H14 | 120.8° | 120.4° |
| C12 | C13 | C15 | 121.4° | 119.1° |
| C12 | C13 | H13 | 119.3° | 120.4° |
| C14 | C16 | F18 | 119.8° | 119.6° |
| C14 | C16 | N17 | 121.6° | 120.8° |
| C16 | C14 | H14 | 120.7° | 120.5° |
| F18 | C16 | N17 | 118.6° | 119.6° |
| C16 | N17 | C15 | 120.6° | 122.0° |
| N17 | C15 | C13 | 119.4° | 120.9° |
| N17 | C15 | H15 | 120.3° | 119.5° |
| C15 | C13 | H13 | 119.3° | 120.5° |
| C13 | C15 | H15 | 120.3° | 119.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H301 | N30 | H302 | 109.5° | 111.0° |
| H71C | C7 | H72C | 109.5° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C19 | N20 | C11 | 177.6° | 179.8° |
| O21 | C19 | N20 | C22 | 3.9° | 0.1° |
| O21 | C19 | C11 | C6 | 25.7° | 0.1° |
| O21 | C19 | N20 | H20 | 176.0° | 180.0° |
| O21 | C19 | C11 | H111 | 94.9° | 120.0° |
| O21 | C19 | C11 | H112 | 146.4° | 120.0° |
| C19 | N20 | C22 | H20 | 180.0° | 179.9° |
| C19 | N20 | C22 | C24 | 97.8° | 155.0° |
| C19 | N20 | C22 | C23 | 143.5° | 85.0° |
| N20 | C19 | C11 | C6 | 152.0° | 179.7° |
| N20 | C19 | C11 | H111 | 87.4° | 60.2° |
| N20 | C19 | C11 | H112 | 31.3° | 59.8° |
| C19 | N20 | C22 | H22 | 26.7° | 34.9° |
| C11 | C19 | N20 | C22 | 178.4° | 179.7° |
| C19 | C11 | C6 | H111 | 120.7° | 120.0° |
| C19 | C11 | C6 | H112 | 120.7° | 120.0° |
| C19 | C11 | C6 | N5 | 81.1° | 175.0° |
| C19 | C11 | C6 | C7 | 164.6° | 65.4° |
| C11 | C19 | N20 | H20 | 1.6° | 0.2° |
| C19 | C11 | H111 | H112 | 118.0° | 120.0° |
| C19 | C11 | C6 | H6 | 44.8° | 54.8° |
| N20 | C22 | C24 | C23 | 117.9° | 120.0° |
| N20 | C22 | C24 | H22 | 124.6° | 120.1° |
| N20 | C22 | C23 | H22 | 117.4° | 120.0° |
| N20 | C22 | C24 | C29 | 13.0° | 140.0° |
| N20 | C22 | C24 | C25 | 168.1° | 39.7° |
| N20 | C22 | C23 | N30 | 68.4° | 55.0° |
| N20 | C22 | C23 | H231 | 171.3° | 175.0° |
| N20 | C22 | C23 | H232 | 51.8° | 65.0° |
| C24 | C22 | C23 | H22 | 117.9° | 120.0° |
| C22 | C24 | C29 | C25 | 178.9° | 179.7° |
| C22 | C24 | C29 | C28 | 179.5° | 180.0° |
| C22 | C24 | C25 | C26 | 179.2° | 179.8° |
| C24 | C22 | C23 | N30 | 166.9° | 175.0° |
| C24 | C22 | N20 | H20 | 82.2° | 24.9° |
| C24 | C22 | C23 | H231 | 46.7° | 65.0° |
| C24 | C22 | C23 | H232 | 72.9° | 55.0° |
| C22 | C24 | C29 | H29 | 0.5° | 0.0° |
| C22 | C24 | C25 | H25 | 0.8° | 0.0° |
| C23 | C22 | C24 | C29 | 104.9° | 100.0° |
| C23 | C22 | C24 | C25 | 74.0° | 80.3° |
| C22 | C23 | N30 | H231 | 120.2° | 120.1° |
| C22 | C23 | N30 | H232 | 120.2° | 120.0° |
| C23 | C22 | N20 | H20 | 36.5° | 95.1° |
| C22 | C23 | H231 | H232 | 119.3° | 120.0° |
| C22 | C23 | N30 | H301 | 180.0° | 56.0° |
| C22 | C23 | N30 | H302 | 60.0° | 180.0° |
| C24 | C29 | C28 | H29 | 180.0° | 180.0° |
| C24 | C29 | C28 | C27 | 0.8° | 0.0° |
| C29 | C24 | C25 | C26 | 0.3° | 0.5° |
| C29 | C24 | C22 | H22 | 137.6° | 20.0° |
| C29 | C24 | C25 | H25 | 179.7° | 179.7° |
| C24 | C29 | C28 | H28 | 179.2° | 179.9° |
| C25 | C24 | C29 | C28 | 0.6° | 0.3° |
| C24 | C25 | C26 | C27 | 0.1° | 0.5° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C25 | C24 | C22 | H22 | 43.5° | 159.7° |
| C25 | C24 | C29 | H29 | 179.4° | 179.7° |
| C24 | C25 | C26 | H26 | 179.9° | 179.7° |
| C29 | C28 | C27 | H28 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.6° | 0.0° |
| C29 | C28 | C27 | H27 | 179.4° | 179.9° |
| C28 | C27 | C26 | H27 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.3° | 0.2° |
| C27 | C28 | C29 | H29 | 179.2° | 180.0° |
| C28 | C27 | C26 | H26 | 179.7° | 179.9° |
| C27 | C26 | C25 | H26 | 180.0° | 179.8° |
| C27 | C26 | C25 | H25 | 179.9° | 179.8° |
| C26 | C27 | C28 | H28 | 179.4° | 180.0° |
| C25 | C26 | C27 | H27 | 179.7° | 179.9° |
| N30 | C23 | C22 | H22 | 49.0° | 65.0° |
| N30 | C23 | H231 | H232 | 119.3° | 119.9° |
| C23 | N30 | H301 | H302 | 120.0° | 124.0° |
| C11 | C6 | N5 | C7 | 112.3° | 119.9° |
| C11 | C6 | N5 | H6 | 125.4° | 120.2° |
| C11 | C6 | C7 | H6 | 119.7° | 120.2° |
| C11 | C6 | N5 | C1 | 52.3° | 90.1° |
| C11 | C6 | N5 | C4 | 159.8° | 89.8° |
| C11 | C6 | C7 | N8 | 165.9° | 72.5° |
| C6 | C11 | H111 | H112 | 117.9° | 120.0° |
| C11 | C6 | C7 | H71C | 73.9° | 166.6° |
| C11 | C6 | C7 | H72C | 45.7° | 48.3° |
| N5 | C6 | C7 | H6 | 122.8° | 119.9° |
| C6 | N5 | C1 | C4 | 151.6° | 180.0° |
| C6 | N5 | C1 | C3 | 158.2° | 179.9° |
| N5 | C6 | C7 | N8 | 48.4° | 47.4° |
| C6 | N5 | C4 | C9 | 25.2° | 0.0° |
| C6 | N5 | C4 | C2 | 159.9° | 179.9° |
| N5 | C6 | C11 | H111 | 158.2° | 65.0° |
| N5 | C6 | C11 | H112 | 39.6° | 55.0° |
| N5 | C6 | C7 | H71C | 168.6° | 73.5° |
| N5 | C6 | C7 | H72C | 71.7° | 168.2° |
| C6 | N5 | C1 | H1 | 21.8° | 0.0° |
| C7 | C6 | N5 | C1 | 164.6° | 150.0° |
| C7 | C6 | N5 | C4 | 47.5° | 30.0° |
| C6 | C7 | N8 | H71C | 120.2° | 120.9° |
| C6 | C7 | N8 | H72C | 120.2° | 120.8° |
| C6 | C7 | N8 | C9 | 35.5° | 38.8° |
| C7 | C6 | C11 | H111 | 44.0° | 54.7° |
| C7 | C6 | C11 | H112 | 74.7° | 174.7° |
| C6 | C7 | H71C | H72C | 119.4° | 118.4° |
| C6 | C7 | N8 | H8 | 144.5° | 141.3° |
| N5 | C1 | C3 | H1 | 180.0° | 180.0° |
| C1 | N5 | C4 | C9 | 177.7° | 179.9° |
| C1 | N5 | C4 | C2 | 7.4° | 0.1° |
| N5 | C1 | C3 | C2 | 3.5° | 0.1° |
| N5 | C1 | C3 | C12 | 173.1° | 180.0° |
| C1 | N5 | C6 | H6 | 73.1° | 30.1° |
| C4 | N5 | C1 | C3 | 6.5° | 0.1° |
| N5 | C4 | C9 | N8 | 3.8° | 13.5° |
| N5 | C4 | C9 | O10 | 176.6° | 166.4° |
| N5 | C4 | C9 | C2 | 173.0° | 180.0° |
| N5 | C4 | C2 | C3 | 5.2° | 0.1° |
| C4 | N5 | C6 | H6 | 74.8° | 149.9° |
| C4 | N5 | C1 | H1 | 173.5° | 179.9° |
| N5 | C4 | C2 | H2 | 174.8° | 179.9° |
| C1 | C3 | C2 | C4 | 1.0° | 0.0° |
| C1 | C3 | C2 | C12 | 176.6° | 180.0° |
| C1 | C3 | C12 | C14 | 14.0° | 180.0° |
| C1 | C3 | C12 | C13 | 159.4° | 0.2° |
| C1 | C3 | C2 | H2 | 179.0° | 180.0° |
| C7 | N8 | C9 | H8 | 180.0° | 179.9° |
| C7 | N8 | C9 | O10 | 169.3° | 172.8° |
| C7 | N8 | C9 | C4 | 11.2° | 7.3° |
| N8 | C7 | C6 | H6 | 74.4° | 167.3° |
| N8 | C7 | H71C | H72C | 119.4° | 118.4° |
| N8 | C9 | O10 | C4 | 179.5° | 179.9° |
| N8 | C9 | C4 | C2 | 176.8° | 166.5° |
| C9 | N8 | C7 | H71C | 155.7° | 82.1° |
| C9 | N8 | C7 | H72C | 84.6° | 159.6° |
| O10 | C9 | C4 | C2 | 3.6° | 13.6° |
| O10 | C9 | N8 | H8 | 10.7° | 7.1° |
| C9 | C4 | C2 | C3 | 178.6° | 180.0° |
| C4 | C9 | N8 | H8 | 168.8° | 172.8° |
| C9 | C4 | C2 | H2 | 1.4° | 0.0° |
| C4 | C2 | C3 | H2 | 180.0° | 180.0° |
| C4 | C2 | C3 | C12 | 177.7° | 179.9° |
| C2 | C3 | C12 | C14 | 169.9° | 0.1° |
| C2 | C3 | C12 | C13 | 16.8° | 179.7° |
| C2 | C3 | C1 | H1 | 176.5° | 180.0° |
| C3 | C12 | C14 | C13 | 173.3° | 179.8° |
| C3 | C12 | C14 | C16 | 176.6° | 180.0° |
| C3 | C12 | C13 | C15 | 176.3° | 179.7° |
| C12 | C3 | C1 | H1 | 6.9° | 0.0° |
| C12 | C3 | C2 | H2 | 2.3° | 0.0° |
| C3 | C12 | C14 | H14 | 3.4° | 0.0° |
| C3 | C12 | C13 | H13 | 3.7° | 0.1° |
| C12 | C14 | C16 | H14 | 180.0° | 180.0° |
| C12 | C14 | C16 | F18 | 178.1° | 180.0° |
| C12 | C14 | C16 | N17 | 2.2° | 0.0° |
| C14 | C12 | C13 | C15 | 2.7° | 0.5° |
| C14 | C12 | C13 | H13 | 177.3° | 179.7° |
| C13 | C12 | C14 | C16 | 3.2° | 0.2° |
| C12 | C13 | C15 | N17 | 1.1° | 0.5° |
| C12 | C13 | C15 | H13 | 180.0° | 179.8° |
| C13 | C12 | C14 | H14 | 176.8° | 179.8° |
| C12 | C13 | C15 | H15 | 178.9° | 179.8° |
| C14 | C16 | F18 | N17 | 179.7° | 180.0° |
| C14 | C16 | N17 | C15 | 0.6° | 0.1° |
| F18 | C16 | N17 | C15 | 179.8° | 179.9° |
| F18 | C16 | C14 | H14 | 1.9° | 0.0° |
| C16 | N17 | C15 | C13 | 0.0° | 0.3° |
| N17 | C16 | C14 | H14 | 177.8° | 180.0° |
| C16 | N17 | C15 | H15 | 180.0° | 180.0° |
| N17 | C15 | C13 | H15 | 180.0° | 179.7° |
| N17 | C15 | C13 | H13 | 178.9° | 179.6° |
| H20 | N20 | C22 | H22 | 153.3° | 145.0° |
| H111 | C11 | C6 | H6 | 75.9° | 174.9° |
| H112 | C11 | C6 | H6 | 165.5° | 65.2° |
| H22 | C22 | C23 | H231 | 71.2° | 55.0° |
| H22 | C22 | C23 | H232 | 169.2° | 175.0° |
| H231 | C23 | N30 | H301 | 59.8° | 64.0° |
| H231 | C23 | N30 | H302 | 179.8° | 60.0° |
| H232 | C23 | N30 | H301 | 59.8° | 176.0° |
| H232 | C23 | N30 | H302 | 60.3° | 60.0° |
| H29 | C29 | C28 | H28 | 0.8° | 0.1° |
| H25 | C25 | C26 | H26 | 0.1° | 0.1° |
| H28 | C28 | C27 | H27 | 0.6° | 0.0° |
| H27 | C27 | C26 | H26 | 0.3° | 0.0° |
| H6 | C6 | C7 | H71C | 45.8° | 46.4° |
| H6 | C6 | C7 | H72C | 165.4° | 71.9° |
| H71C | C7 | N8 | H8 | 24.3° | 97.8° |
| H72C | C7 | N8 | H8 | 95.4° | 20.5° |
| H13 | C13 | C15 | H15 | 1.1° | 0.0° |
