276
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N12 | sing | 1.47Å | 1.46Å | |
| N12 | C10 | sing | 1.35Å | 1.36Å | |
| C10 | O11 | doub | 1.21Å | 1.25Å | |
| C10 | C4 | sing | 1.48Å | 1.48Å | |
| N3 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | O17 | sing | 1.36Å | 1.39Å | |
| O17 | C18 | sing | 1.36Å | 1.39Å | |
| C19 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.41Å | Aromatic |
| C37 | C36 | sing | 1.38Å | 1.42Å | Aromatic |
| CL44 | C36 | sing | 1.74Å | 1.74Å | |
| C20 | N27 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.44Å | Aromatic |
| C38 | C33 | sing | 1.39Å | 1.42Å | Aromatic |
| N27 | C28 | sing | 1.37Å | 1.34Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C36 | C35 | doub | 1.38Å | 1.44Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | N29 | sing | 1.36Å | 1.37Å | Aromatic |
| C28 | N32 | sing | 1.38Å | 1.47Å | |
| C28 | N29 | doub | 1.31Å | 1.34Å | Aromatic |
| C33 | N32 | sing | 1.40Å | 1.36Å | |
| C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C35 | C43 | sing | 1.51Å | 1.53Å | |
| F46 | C43 | sing | 1.40Å | 1.32Å | |
| C43 | F45 | sing | 1.40Å | 1.32Å | |
| C43 | F47 | sing | 1.40Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| N32 | HN32 | sing | 0.97Å | 1.00Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N12 | C10 | 120.9° | 119.9° |
| C13 | N12 | HN12 | 119.5° | 120.0° |
| N12 | C13 | H131 | 109.5° | 109.5° |
| N12 | C13 | H132 | 109.4° | 109.4° |
| N12 | C13 | H133 | 109.4° | 109.5° |
| N12 | C10 | O11 | 123.0° | 120.1° |
| N12 | C10 | C4 | 113.5° | 120.0° |
| C10 | N12 | HN12 | 119.5° | 120.0° |
| O11 | C10 | C4 | 123.6° | 120.0° |
| C10 | C4 | N3 | 120.6° | 119.7° |
| C10 | C4 | C5 | 117.8° | 119.7° |
| C4 | N3 | C2 | 119.0° | 121.8° |
| N3 | C4 | C5 | 121.6° | 120.6° |
| N3 | C2 | C1 | 122.7° | 121.0° |
| N3 | C2 | H2 | 118.7° | 119.5° |
| C4 | C5 | C6 | 119.7° | 118.9° |
| C4 | C5 | H5 | 120.1° | 120.5° |
| C2 | C1 | C6 | 117.6° | 119.3° |
| C2 | C1 | H1 | 121.2° | 120.4° |
| C1 | C2 | H2 | 118.6° | 119.5° |
| C5 | C6 | C1 | 119.3° | 118.4° |
| C5 | C6 | O17 | 113.0° | 120.8° |
| C6 | C5 | H5 | 120.2° | 120.6° |
| C1 | C6 | O17 | 127.7° | 120.9° |
| C6 | C1 | H1 | 121.2° | 120.3° |
| C6 | O17 | C18 | 125.6° | 118.0° |
| O17 | C18 | C19 | 122.2° | 119.9° |
| O17 | C18 | C23 | 117.8° | 119.9° |
| C18 | C19 | C20 | 119.5° | 119.8° |
| C19 | C18 | C23 | 119.9° | 120.3° |
| C18 | C19 | H19 | 120.2° | 120.1° |
| C19 | C20 | N27 | 132.9° | 133.8° |
| C19 | C20 | C21 | 120.2° | 120.0° |
| C20 | C19 | H19 | 120.2° | 120.1° |
| C18 | C23 | C22 | 120.4° | 120.4° |
| C18 | C23 | H23 | 119.8° | 119.8° |
| C38 | C37 | C36 | 119.6° | 120.1° |
| C37 | C38 | C33 | 120.1° | 119.9° |
| C38 | C37 | H37 | 120.2° | 119.9° |
| C37 | C38 | H38 | 120.0° | 120.1° |
| C37 | C36 | CL44 | 115.5° | 119.9° |
| C37 | C36 | C35 | 121.1° | 120.1° |
| C36 | C37 | H37 | 120.2° | 120.0° |
| CL44 | C36 | C35 | 123.4° | 120.0° |
| N27 | C20 | C21 | 106.9° | 106.2° |
| C20 | N27 | C28 | 106.9° | 107.2° |
| C20 | N27 | HN27 | 126.5° | 126.4° |
| C20 | C21 | C22 | 120.3° | 119.6° |
| C20 | C21 | N29 | 106.5° | 107.1° |
| C38 | C33 | N32 | 125.0° | 120.1° |
| C38 | C33 | C34 | 119.6° | 119.8° |
| C33 | C38 | H38 | 120.0° | 120.0° |
| N27 | C28 | N32 | 125.6° | 125.1° |
| N27 | C28 | N29 | 112.2° | 109.9° |
| C28 | N27 | HN27 | 126.6° | 126.3° |
| C23 | C22 | C21 | 119.7° | 119.8° |
| C23 | C22 | H22 | 120.2° | 120.1° |
| C22 | C23 | H23 | 119.8° | 119.8° |
| C36 | C35 | C34 | 117.0° | 120.1° |
| C36 | C35 | C43 | 124.5° | 119.9° |
| C22 | C21 | N29 | 133.1° | 133.3° |
| C21 | C22 | H22 | 120.2° | 120.1° |
| C21 | N29 | C28 | 107.4° | 109.6° |
| N32 | C28 | N29 | 122.2° | 125.1° |
| C28 | N32 | C33 | 128.5° | 120.0° |
| C28 | N32 | HN32 | 115.7° | 120.0° |
| N32 | C33 | C34 | 115.4° | 120.1° |
| C33 | N32 | HN32 | 115.7° | 120.0° |
| C33 | C34 | C35 | 122.6° | 120.0° |
| C33 | C34 | H34 | 118.7° | 120.0° |
| C34 | C35 | C43 | 118.5° | 120.0° |
| C35 | C34 | H34 | 118.7° | 120.1° |
| C35 | C43 | F46 | 110.0° | 109.5° |
| C35 | C43 | F45 | 105.8° | 109.5° |
| C35 | C43 | F47 | 111.1° | 109.5° |
| F46 | C43 | F45 | 110.9° | 109.5° |
| F46 | C43 | F47 | 108.5° | 109.5° |
| F45 | C43 | F47 | 110.6° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N12 | C10 | HN12 | 180.0° | 180.0° |
| C13 | N12 | C10 | O11 | 0.0° | 0.0° |
| C13 | N12 | C10 | C4 | 179.9° | 180.0° |
| N12 | C13 | H131 | H132 | 120.0° | 120.0° |
| N12 | C13 | H131 | H133 | 120.0° | 120.0° |
| N12 | C13 | H132 | H133 | 120.0° | 120.0° |
| N12 | C10 | O11 | C4 | 179.9° | 179.9° |
| N12 | C10 | C4 | N3 | 14.8° | 0.1° |
| N12 | C10 | C4 | C5 | 165.2° | 180.0° |
| C10 | N12 | C13 | H131 | 141.8° | 60.0° |
| C10 | N12 | C13 | H132 | 21.8° | 180.0° |
| C10 | N12 | C13 | H133 | 98.2° | 60.0° |
| O11 | C10 | C4 | N3 | 165.2° | 180.0° |
| O11 | C10 | C4 | C5 | 14.7° | 0.1° |
| O11 | C10 | N12 | HN12 | 180.0° | 180.0° |
| C10 | C4 | N3 | C5 | 180.0° | 179.9° |
| C10 | C4 | N3 | C2 | 180.0° | 180.0° |
| C10 | C4 | C5 | C6 | 179.9° | 180.0° |
| C10 | C4 | C5 | H5 | 0.1° | 0.1° |
| C4 | C10 | N12 | HN12 | 0.1° | 0.0° |
| C4 | N3 | C2 | C1 | 0.0° | 0.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | N3 | C2 | H2 | 180.0° | 180.0° |
| N3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.1° |
| N3 | C2 | C1 | H2 | 180.0° | 180.0° |
| N3 | C2 | C1 | C6 | 0.1° | 0.0° |
| N3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C4 | C5 | C6 | O17 | 179.7° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | O17 | 179.6° | 179.8° |
| C5 | C6 | C1 | O17 | 179.4° | 179.8° |
| C5 | C6 | O17 | C18 | 166.4° | 175.9° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C1 | C6 | O17 | C18 | 14.1° | 3.9° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | O17 | C18 | C19 | 72.0° | 78.5° |
| C6 | O17 | C18 | C23 | 109.9° | 101.7° |
| O17 | C6 | C1 | H1 | 0.4° | 0.1° |
| O17 | C6 | C5 | H5 | 0.3° | 0.2° |
| O17 | C18 | C19 | C23 | 178.1° | 179.7° |
| O17 | C18 | C19 | C20 | 177.7° | 180.0° |
| O17 | C18 | C23 | C22 | 177.8° | 179.8° |
| O17 | C18 | C19 | H19 | 2.3° | 0.0° |
| O17 | C18 | C23 | H23 | 2.2° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | N27 | 179.5° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C23 | C22 | 0.3° | 0.5° |
| C19 | C18 | C23 | H23 | 179.6° | 179.7° |
| C20 | C19 | C18 | C23 | 0.3° | 0.2° |
| C19 | C20 | N27 | C21 | 179.7° | 180.0° |
| C19 | C20 | N27 | C28 | 179.4° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C19 | C20 | C21 | N29 | 179.5° | 180.0° |
| C19 | C20 | N27 | HN27 | 0.6° | 0.0° |
| C18 | C23 | C22 | H23 | 180.0° | 179.7° |
| C18 | C23 | C22 | C21 | 0.1° | 0.5° |
| C23 | C18 | C19 | H19 | 179.6° | 179.8° |
| C18 | C23 | C22 | H22 | 179.9° | 179.7° |
| C38 | C37 | C36 | H37 | 180.0° | 179.4° |
| C38 | C37 | C36 | CL44 | 179.8° | 179.7° |
| C37 | C38 | C33 | H38 | 180.0° | 179.5° |
| C38 | C37 | C36 | C35 | 0.2° | 0.3° |
| C37 | C38 | C33 | N32 | 179.6° | 179.7° |
| C37 | C38 | C33 | C34 | 0.1° | 0.5° |
| C37 | C36 | CL44 | C35 | 180.0° | 180.0° |
| C36 | C37 | C38 | C33 | 0.0° | 0.6° |
| C37 | C36 | C35 | C34 | 0.2° | 0.0° |
| C37 | C36 | C35 | C43 | 179.9° | 179.9° |
| C36 | C37 | C38 | H38 | 179.9° | 179.9° |
| CL44 | C36 | C35 | C34 | 179.8° | 180.0° |
| CL44 | C36 | C35 | C43 | 0.1° | 0.1° |
| CL44 | C36 | C37 | H37 | 0.2° | 0.3° |
| C20 | N27 | C28 | HN27 | 180.0° | 180.0° |
| N27 | C20 | C21 | C22 | 179.9° | 180.0° |
| N27 | C20 | C21 | N29 | 0.2° | 0.0° |
| C20 | N27 | C28 | N32 | 179.2° | 180.0° |
| C20 | N27 | C28 | N29 | 0.3° | 0.0° |
| N27 | C20 | C19 | H19 | 0.5° | 0.0° |
| C21 | C20 | N27 | C28 | 0.3° | 0.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.2° |
| C20 | C21 | C22 | N29 | 179.6° | 179.9° |
| C20 | C21 | N29 | C28 | 0.1° | 0.0° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| C21 | C20 | N27 | HN27 | 179.7° | 180.0° |
| C38 | C33 | N32 | C28 | 14.7° | 30.8° |
| C38 | C33 | N32 | C34 | 179.7° | 179.7° |
| C38 | C33 | C34 | C35 | 0.1° | 0.3° |
| C38 | C33 | N32 | HN32 | 165.3° | 149.1° |
| C38 | C33 | C34 | H34 | 179.9° | 179.8° |
| C33 | C38 | C37 | H37 | 180.0° | 180.0° |
| N27 | C28 | N29 | C21 | 0.1° | 0.0° |
| N27 | C28 | N32 | N29 | 179.4° | 180.0° |
| N27 | C28 | N32 | C33 | 37.8° | 177.3° |
| N27 | C28 | N32 | HN32 | 142.2° | 2.8° |
| C23 | C22 | C21 | H22 | 180.0° | 179.8° |
| C23 | C22 | C21 | N29 | 179.4° | 179.7° |
| C36 | C35 | C34 | C33 | 0.0° | 0.0° |
| C36 | C35 | C34 | C43 | 179.7° | 179.9° |
| C36 | C35 | C43 | F46 | 49.7° | 60.1° |
| C36 | C35 | C43 | F45 | 70.1° | 180.0° |
| C36 | C35 | C43 | F47 | 169.9° | 59.9° |
| C36 | C35 | C34 | H34 | 180.0° | 180.0° |
| C35 | C36 | C37 | H37 | 179.8° | 179.7° |
| C22 | C21 | N29 | C28 | 179.7° | 180.0° |
| C21 | C22 | C23 | H23 | 179.9° | 179.8° |
| C21 | N29 | C28 | N32 | 179.4° | 180.0° |
| N29 | C21 | C22 | H22 | 0.6° | 0.1° |
| C28 | N32 | C33 | HN32 | 180.0° | 179.9° |
| C28 | N32 | C33 | C34 | 165.6° | 149.4° |
| N32 | C28 | N27 | HN27 | 0.8° | 0.0° |
| N29 | C28 | N32 | C33 | 142.7° | 2.7° |
| N29 | C28 | N27 | HN27 | 179.7° | 180.0° |
| N29 | C28 | N32 | HN32 | 37.3° | 177.2° |
| N32 | C33 | C34 | C35 | 179.6° | 180.0° |
| N32 | C33 | C34 | H34 | 0.4° | 0.0° |
| N32 | C33 | C38 | H38 | 0.4° | 0.2° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C43 | 179.7° | 180.0° |
| C34 | C33 | N32 | HN32 | 14.4° | 30.7° |
| C34 | C33 | C38 | H38 | 179.9° | 180.0° |
| C34 | C35 | C43 | F46 | 130.6° | 120.0° |
| C34 | C35 | C43 | F45 | 109.6° | 0.0° |
| C34 | C35 | C43 | F47 | 10.5° | 120.0° |
| C35 | C43 | F46 | F45 | 116.6° | 120.0° |
| C35 | C43 | F46 | F47 | 121.7° | 120.1° |
| C35 | C43 | F45 | F47 | 120.4° | 120.1° |
| C43 | C35 | C34 | H34 | 0.3° | 0.0° |
| F46 | C43 | F45 | F47 | 120.5° | 120.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| HN12 | N12 | C13 | H131 | 38.2° | 120.0° |
| HN12 | N12 | C13 | H132 | 158.2° | 0.0° |
| HN12 | N12 | C13 | H133 | 81.8° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| H37 | C37 | C38 | H38 | 0.1° | 0.5° |
