3NA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C7 | doub | 1.41Å | 1.36Å | Aromatic |
| C4 | N15 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.50Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C11 | sing | 1.47Å | 1.46Å | Aromatic |
| C11 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | C17 | sing | 1.51Å | 1.51Å | |
| C13 | S14 | sing | 1.74Å | 1.74Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.53Å | |
| C13 | N36 | doub | 1.30Å | 1.30Å | Aromatic |
| S14 | C27 | sing | 1.78Å | 1.71Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.35Å | Aromatic |
| N15 | C20 | sing | 1.47Å | 1.45Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| F19 | C28 | sing | 1.35Å | 1.35Å | |
| C20 | C32 | sing | 1.51Å | 1.57Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| F22 | C26 | sing | 1.35Å | 1.34Å | |
| F23 | C29 | sing | 1.35Å | 1.37Å | |
| C24 | C26 | sing | 1.41Å | 1.38Å | Aromatic |
| C24 | C27 | doub | 1.41Å | 1.39Å | Aromatic |
| C24 | N36 | sing | 1.35Å | 1.40Å | Aromatic |
| C25 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C29 | sing | 1.39Å | 1.37Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C29 | doub | 1.37Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.37Å | 1.41Å | Aromatic |
| C32 | O33 | doub | 1.21Å | 1.19Å | |
| C32 | O34 | sing | 1.34Å | 1.28Å | |
| O34 | H34 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C2 | C5 | 117.6° | 119.8° |
| C4 | C2 | H2 | 121.2° | 120.1° |
| C2 | C4 | C7 | 123.8° | 119.3° |
| C2 | C4 | N15 | 128.5° | 133.6° |
| C5 | C2 | H2 | 121.2° | 120.1° |
| C2 | C5 | C6 | 118.5° | 120.6° |
| C2 | C5 | H5 | 120.8° | 119.7° |
| C6 | C3 | C7 | 115.6° | 119.7° |
| C6 | C3 | H3 | 122.2° | 120.2° |
| C3 | C6 | C5 | 121.7° | 120.6° |
| C3 | C6 | H6 | 119.1° | 119.7° |
| C7 | C3 | H3 | 122.2° | 120.1° |
| C3 | C7 | C4 | 122.4° | 119.9° |
| C3 | C7 | C11 | 129.8° | 134.0° |
| C7 | C4 | N15 | 107.6° | 107.1° |
| C4 | C7 | C11 | 107.7° | 106.0° |
| C4 | N15 | C16 | 109.7° | 109.9° |
| C4 | N15 | C20 | 125.2° | 125.0° |
| C6 | C5 | H5 | 120.7° | 119.7° |
| C5 | C6 | H6 | 119.1° | 119.7° |
| C7 | C11 | C16 | 105.0° | 107.0° |
| C7 | C11 | C17 | 127.0° | 126.5° |
| C16 | C11 | C17 | 127.9° | 126.5° |
| C11 | C16 | N15 | 110.0° | 110.0° |
| C11 | C16 | H16 | 125.0° | 125.1° |
| C11 | C17 | C13 | 109.2° | 109.5° |
| C11 | C17 | H171 | 109.6° | 109.5° |
| C11 | C17 | H172 | 109.6° | 109.5° |
| S14 | C13 | C17 | 121.8° | 128.4° |
| S14 | C13 | N36 | 115.8° | 103.3° |
| C13 | S14 | C27 | 89.5° | 97.6° |
| C17 | C13 | N36 | 122.4° | 128.4° |
| C13 | C17 | H171 | 109.7° | 109.4° |
| C13 | C17 | H172 | 109.6° | 109.5° |
| C13 | N36 | C24 | 109.5° | 122.5° |
| S14 | C27 | C24 | 109.8° | 102.1° |
| S14 | C27 | C28 | 130.2° | 135.4° |
| C16 | N15 | C20 | 125.0° | 125.1° |
| N15 | C16 | H16 | 125.0° | 125.0° |
| N15 | C20 | C32 | 112.3° | 109.4° |
| N15 | C20 | H201 | 107.9° | 109.5° |
| N15 | C20 | H202 | 108.6° | 109.5° |
| H171 | C17 | H172 | 109.2° | 109.4° |
| F19 | C28 | C25 | 120.2° | 120.2° |
| F19 | C28 | C27 | 118.3° | 120.3° |
| C32 | C20 | H201 | 107.9° | 109.5° |
| C32 | C20 | H202 | 108.5° | 109.4° |
| C20 | C32 | O33 | 115.0° | 120.1° |
| C20 | C32 | O34 | 117.6° | 119.9° |
| H201 | C20 | H202 | 111.7° | 109.5° |
| F22 | C26 | C24 | 120.8° | 119.7° |
| F22 | C26 | C29 | 120.2° | 119.7° |
| F23 | C29 | C25 | 117.6° | 119.3° |
| F23 | C29 | C26 | 118.3° | 119.3° |
| C26 | C24 | C27 | 119.2° | 116.5° |
| C26 | C24 | N36 | 125.5° | 129.0° |
| C24 | C26 | C29 | 119.0° | 120.6° |
| C27 | C24 | N36 | 115.4° | 114.5° |
| C24 | C27 | C28 | 120.0° | 122.6° |
| C28 | C25 | C29 | 116.2° | 119.4° |
| C28 | C25 | H25 | 121.9° | 120.3° |
| C25 | C28 | C27 | 121.5° | 119.5° |
| C29 | C25 | H25 | 121.9° | 120.3° |
| C25 | C29 | C26 | 124.1° | 121.4° |
| O33 | C32 | O34 | 127.0° | 120.0° |
| C32 | O34 | H34 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C2 | C5 | H2 | 180.0° | 179.7° |
| C2 | C4 | C7 | C3 | 7.2° | 0.5° |
| C2 | C4 | C7 | N15 | 176.0° | 179.4° |
| C4 | C2 | C5 | C6 | 2.7° | 0.3° |
| C4 | C2 | C5 | H5 | 177.3° | 179.8° |
| C2 | C4 | C7 | C11 | 176.8° | 179.8° |
| C2 | C4 | N15 | C16 | 177.1° | 179.6° |
| C2 | C4 | N15 | C20 | 1.5° | 0.5° |
| C2 | C5 | C6 | C3 | 5.0° | 0.1° |
| C5 | C2 | C4 | C7 | 3.2° | 0.5° |
| C5 | C2 | C4 | N15 | 178.3° | 179.7° |
| C2 | C5 | C6 | H5 | 180.0° | 179.9° |
| C2 | C5 | C6 | H6 | 175.1° | 179.9° |
| H2 | C2 | C4 | C7 | 176.8° | 179.8° |
| H2 | C2 | C4 | N15 | 1.7° | 0.5° |
| H2 | C2 | C5 | C6 | 177.3° | 180.0° |
| H2 | C2 | C5 | H5 | 2.7° | 0.1° |
| C6 | C3 | C7 | H3 | 180.0° | 179.9° |
| C6 | C3 | C7 | C4 | 4.6° | 0.3° |
| C3 | C6 | C5 | H6 | 180.0° | 180.0° |
| C3 | C6 | C5 | H5 | 175.0° | 180.0° |
| C6 | C3 | C7 | C11 | 179.7° | 179.9° |
| C3 | C7 | C4 | C11 | 176.1° | 179.7° |
| C3 | C7 | C4 | N15 | 176.8° | 179.9° |
| C7 | C3 | C6 | C5 | 1.4° | 0.1° |
| C7 | C3 | C6 | H6 | 178.7° | 179.9° |
| C3 | C7 | C11 | C16 | 175.6° | 179.9° |
| C3 | C7 | C11 | C17 | 8.1° | 0.1° |
| H3 | C3 | C7 | C4 | 175.4° | 179.8° |
| H3 | C3 | C6 | C5 | 178.6° | 179.9° |
| H3 | C3 | C6 | H6 | 1.3° | 0.1° |
| H3 | C3 | C7 | C11 | 0.3° | 0.2° |
| C4 | C7 | C11 | C16 | 0.1° | 0.3° |
| C4 | C7 | C11 | C17 | 176.2° | 179.8° |
| C7 | C4 | N15 | C16 | 1.4° | 0.3° |
| C7 | C4 | N15 | C20 | 174.3° | 179.8° |
| N15 | C4 | C7 | C11 | 0.8° | 0.3° |
| C4 | N15 | C16 | C11 | 1.5° | 0.2° |
| C4 | N15 | C16 | C20 | 175.7° | 179.8° |
| C4 | N15 | C16 | H16 | 178.5° | 179.8° |
| C4 | N15 | C20 | C32 | 99.4° | 84.8° |
| C4 | N15 | C20 | H201 | 141.8° | 35.2° |
| C4 | N15 | C20 | H202 | 20.6° | 155.3° |
| H5 | C5 | C6 | H6 | 4.9° | 0.0° |
| C7 | C11 | C16 | C17 | 176.2° | 179.9° |
| C7 | C11 | C17 | C13 | 86.3° | 85.0° |
| C7 | C11 | C16 | N15 | 1.0° | 0.1° |
| C7 | C11 | C16 | H16 | 179.1° | 180.0° |
| C7 | C11 | C17 | H171 | 33.8° | 155.0° |
| C7 | C11 | C17 | H172 | 153.7° | 35.1° |
| C16 | C11 | C17 | C13 | 89.2° | 95.0° |
| C11 | C16 | N15 | H16 | 180.0° | 179.9° |
| C11 | C16 | N15 | C20 | 174.2° | 180.0° |
| C16 | C11 | C17 | H171 | 150.7° | 25.0° |
| C16 | C11 | C17 | H172 | 30.8° | 145.0° |
| C11 | C17 | C13 | S14 | 22.6° | 90.0° |
| C11 | C17 | C13 | H171 | 120.1° | 120.0° |
| C11 | C17 | C13 | H172 | 120.0° | 120.0° |
| C11 | C17 | C13 | N36 | 157.6° | 89.7° |
| C17 | C11 | C16 | N15 | 175.3° | 180.0° |
| C17 | C11 | C16 | H16 | 4.7° | 0.1° |
| C11 | C17 | H171 | H172 | 120.1° | 120.0° |
| S14 | C13 | C17 | N36 | 179.8° | 179.7° |
| S14 | C13 | C17 | H171 | 97.6° | 149.9° |
| S14 | C13 | C17 | H172 | 142.6° | 30.0° |
| C13 | S14 | C27 | C24 | 2.4° | 0.1° |
| S14 | C13 | N36 | C24 | 0.4° | 0.5° |
| C13 | S14 | C27 | C28 | 178.6° | 180.0° |
| C17 | C13 | S14 | C27 | 178.1° | 179.9° |
| C13 | C17 | H171 | H172 | 120.1° | 119.9° |
| C17 | C13 | N36 | C24 | 179.4° | 179.8° |
| N36 | C13 | S14 | C27 | 1.7° | 0.2° |
| N36 | C13 | C17 | H171 | 82.2° | 30.4° |
| N36 | C13 | C17 | H172 | 37.6° | 150.3° |
| C13 | N36 | C24 | C26 | 179.4° | 179.8° |
| C13 | N36 | C24 | C27 | 1.5° | 0.5° |
| S14 | C27 | C28 | F19 | 2.8° | 0.0° |
| S14 | C27 | C24 | C26 | 178.1° | 180.0° |
| S14 | C27 | C24 | C28 | 176.7° | 180.0° |
| S14 | C27 | C24 | N36 | 2.8° | 0.3° |
| S14 | C27 | C28 | C25 | 176.0° | 180.0° |
| C16 | N15 | C20 | C32 | 75.7° | 95.0° |
| C16 | N15 | C20 | H201 | 43.1° | 145.0° |
| C16 | N15 | C20 | H202 | 164.3° | 24.9° |
| C20 | N15 | C16 | H16 | 5.8° | 0.1° |
| N15 | C20 | C32 | H201 | 118.8° | 120.0° |
| N15 | C20 | C32 | H202 | 120.0° | 119.9° |
| N15 | C20 | H201 | H202 | 119.2° | 120.0° |
| N15 | C20 | C32 | O33 | 172.3° | 0.0° |
| N15 | C20 | C32 | O34 | 0.6° | 180.0° |
| F19 | C28 | C27 | C24 | 178.7° | 180.0° |
| F19 | C28 | C25 | C27 | 178.8° | 180.0° |
| F19 | C28 | C25 | C29 | 179.0° | 180.0° |
| F19 | C28 | C25 | H25 | 1.0° | 0.1° |
| C32 | C20 | H201 | H202 | 119.2° | 120.0° |
| C20 | C32 | O33 | O34 | 172.1° | 180.0° |
| C20 | C32 | O34 | H34 | 171.9° | 180.0° |
| H201 | C20 | C32 | O33 | 53.5° | 119.9° |
| H201 | C20 | C32 | O34 | 119.4° | 60.0° |
| H202 | C20 | C32 | O33 | 67.7° | 120.0° |
| H202 | C20 | C32 | O34 | 119.4° | 60.1° |
| F22 | C26 | C29 | F23 | 1.1° | 0.0° |
| F22 | C26 | C24 | C29 | 178.6° | 180.0° |
| F22 | C26 | C24 | C27 | 179.1° | 179.9° |
| F22 | C26 | C24 | N36 | 0.1° | 0.3° |
| F22 | C26 | C29 | C25 | 179.4° | 180.0° |
| F23 | C29 | C26 | C24 | 177.5° | 180.0° |
| F23 | C29 | C25 | C28 | 178.8° | 180.0° |
| F23 | C29 | C25 | C26 | 179.5° | 180.0° |
| F23 | C29 | C25 | H25 | 1.2° | 0.1° |
| C26 | C24 | C27 | N36 | 179.2° | 179.7° |
| C24 | C26 | C29 | C25 | 2.0° | 0.1° |
| C26 | C24 | C27 | C28 | 1.4° | 0.1° |
| C24 | C27 | C28 | C25 | 0.1° | 0.1° |
| C27 | C24 | C26 | C29 | 2.3° | 0.1° |
| N36 | C24 | C26 | C29 | 178.6° | 179.7° |
| N36 | C24 | C27 | C28 | 179.4° | 179.7° |
| C28 | C25 | C29 | H25 | 180.0° | 179.9° |
| C28 | C25 | C29 | C26 | 0.7° | 0.0° |
| C29 | C25 | C28 | C27 | 0.2° | 0.0° |
| H25 | C25 | C29 | C26 | 179.3° | 180.0° |
| H25 | C25 | C28 | C27 | 179.8° | 180.0° |
| O33 | C32 | O34 | H34 | 0.0° | 0.0° |
