6KA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C25 | sing | 1.51Å | 1.50Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| N24 | C25 | doub | 1.31Å | 1.34Å | Aromatic |
| N24 | N23 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| N19 | C18 | doub | 1.29Å | 1.38Å | Aromatic |
| N19 | N20 | sing | 1.26Å | 1.44Å | Aromatic |
| N23 | C21 | sing | 1.47Å | 1.48Å | |
| N23 | C27 | sing | 1.35Å | 1.34Å | Aromatic |
| C26 | C27 | doub | 1.35Å | 1.38Å | Aromatic |
| C21 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | S17 | sing | 1.76Å | 1.73Å | Aromatic |
| N20 | C16 | doub | 1.30Å | 1.36Å | Aromatic |
| C16 | S17 | sing | 1.77Å | 1.72Å | Aromatic |
| C16 | N15 | sing | 1.39Å | 1.35Å | |
| N15 | C13 | sing | 1.40Å | 1.36Å | |
| C13 | N14 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| N14 | N10 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| CL7 | C1 | sing | 1.74Å | 1.79Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.48Å | Aromatic |
| N10 | C11 | sing | 1.35Å | 1.34Å | Aromatic |
| N10 | C9 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.47Å | Aromatic |
| C2 | C9 | sing | 1.51Å | 1.50Å | |
| C3 | F8 | sing | 1.35Å | 1.33Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| N15 | H13 | sing | 0.97Å | 1.00Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C25 | N24 | 133.4° | 125.9° |
| C28 | C25 | C26 | 115.2° | 125.9° |
| C25 | C28 | H15 | 109.5° | 109.4° |
| C25 | C28 | H16 | 109.4° | 109.5° |
| C25 | C28 | H17 | 109.5° | 109.5° |
| C22 | C21 | N23 | 110.3° | 109.5° |
| C22 | C21 | C18 | 112.6° | 109.5° |
| C22 | C21 | H8 | 106.8° | 109.5° |
| C21 | C22 | H9 | 109.5° | 109.5° |
| C21 | C22 | H10 | 109.4° | 109.5° |
| C21 | C22 | H11 | 109.5° | 109.5° |
| C25 | N24 | N23 | 103.1° | 108.2° |
| N24 | C25 | C26 | 111.4° | 108.2° |
| N24 | N23 | C21 | 114.8° | 126.0° |
| N24 | N23 | C27 | 112.7° | 107.9° |
| C25 | C26 | C27 | 107.0° | 107.9° |
| C25 | C26 | H12 | 126.5° | 126.0° |
| C18 | N19 | N20 | 113.8° | 117.9° |
| N19 | C18 | C21 | 136.1° | 126.0° |
| N19 | C18 | S17 | 109.6° | 107.9° |
| N19 | N20 | C16 | 111.9° | 117.6° |
| C21 | N23 | C27 | 132.5° | 126.0° |
| N23 | C21 | C18 | 112.1° | 109.4° |
| N23 | C21 | H8 | 107.4° | 109.5° |
| N23 | C27 | C26 | 105.8° | 107.8° |
| N23 | C27 | H14 | 127.1° | 126.1° |
| C27 | C26 | H12 | 126.5° | 126.1° |
| C26 | C27 | H14 | 127.1° | 126.1° |
| C21 | C18 | S17 | 114.2° | 126.1° |
| C18 | C21 | H8 | 107.3° | 109.4° |
| C18 | S17 | C16 | 93.0° | 88.9° |
| N20 | C16 | S17 | 111.7° | 107.7° |
| N20 | C16 | N15 | 122.6° | 126.2° |
| S17 | C16 | N15 | 125.6° | 126.1° |
| C16 | N15 | C13 | 125.7° | 120.0° |
| C16 | N15 | H13 | 117.2° | 120.0° |
| N15 | C13 | N14 | 119.5° | 126.0° |
| N15 | C13 | C12 | 129.8° | 126.0° |
| C13 | N15 | H13 | 117.1° | 120.0° |
| N14 | C13 | C12 | 110.6° | 108.0° |
| C13 | N14 | N10 | 104.0° | 108.2° |
| C13 | C12 | C11 | 106.9° | 107.8° |
| C13 | C12 | H7 | 126.5° | 126.0° |
| N14 | N10 | C11 | 112.0° | 108.0° |
| N14 | N10 | C9 | 114.4° | 126.0° |
| C12 | C11 | N10 | 106.5° | 107.9° |
| C12 | C11 | H6 | 126.7° | 126.0° |
| C11 | C12 | H7 | 126.6° | 126.1° |
| C5 | C6 | C1 | 120.8° | 120.0° |
| C6 | C5 | C4 | 123.1° | 120.1° |
| C6 | C5 | H2 | 118.4° | 119.9° |
| C5 | C6 | H3 | 119.6° | 120.0° |
| C6 | C1 | CL7 | 119.0° | 119.9° |
| C6 | C1 | C2 | 118.6° | 120.0° |
| C1 | C6 | H3 | 119.6° | 120.0° |
| CL7 | C1 | C2 | 122.3° | 120.0° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C4 | C5 | H2 | 118.5° | 120.0° |
| C1 | C2 | C3 | 117.8° | 120.0° |
| C1 | C2 | C9 | 122.9° | 120.0° |
| C11 | N10 | C9 | 133.6° | 126.0° |
| N10 | C11 | H6 | 126.8° | 126.1° |
| N10 | C9 | C2 | 101.8° | 109.5° |
| N10 | C9 | H4 | 111.3° | 109.5° |
| N10 | C9 | H5 | 111.4° | 109.4° |
| C4 | C3 | C2 | 119.9° | 119.9° |
| C4 | C3 | F8 | 119.9° | 120.0° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C3 | C2 | C9 | 119.3° | 120.0° |
| C2 | C3 | F8 | 120.3° | 120.0° |
| C2 | C9 | H4 | 111.4° | 109.5° |
| C2 | C9 | H5 | 111.3° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.4° |
| H9 | C22 | H11 | 109.4° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H15 | C28 | H17 | 109.5° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C25 | N24 | C26 | 180.0° | 179.7° |
| C28 | C25 | N24 | N23 | 179.3° | 179.7° |
| C28 | C25 | C26 | C27 | 179.9° | 179.7° |
| C28 | C25 | C26 | H12 | 0.1° | 0.4° |
| C25 | C28 | H15 | H16 | 120.0° | 120.0° |
| C25 | C28 | H15 | H17 | 120.0° | 120.0° |
| C25 | C28 | H16 | H17 | 120.0° | 120.0° |
| C22 | C21 | N23 | N24 | 63.6° | 145.1° |
| C22 | C21 | C18 | N19 | 8.0° | 60.0° |
| C22 | C21 | N23 | C18 | 126.3° | 120.0° |
| C22 | C21 | N23 | H8 | 116.1° | 120.1° |
| C22 | C21 | N23 | C27 | 113.5° | 34.9° |
| C22 | C21 | C18 | H8 | 117.2° | 120.0° |
| C22 | C21 | C18 | S17 | 166.8° | 120.0° |
| C21 | C22 | H9 | H10 | 120.0° | 120.0° |
| C21 | C22 | H9 | H11 | 120.0° | 120.0° |
| C21 | C22 | H10 | H11 | 120.0° | 120.0° |
| C25 | N24 | N23 | C21 | 179.1° | 180.0° |
| C25 | N24 | N23 | C27 | 1.4° | 0.0° |
| N24 | C25 | C26 | C27 | 0.1° | 0.0° |
| N24 | C25 | C26 | H12 | 179.9° | 180.0° |
| N24 | C25 | C28 | H15 | 0.0° | 90.4° |
| N24 | C25 | C28 | H16 | 120.0° | 29.6° |
| N24 | C25 | C28 | H17 | 120.0° | 149.7° |
| N23 | N24 | C25 | C26 | 0.7° | 0.1° |
| N24 | N23 | C21 | C27 | 177.2° | 180.0° |
| N24 | N23 | C27 | C26 | 1.5° | 0.0° |
| N24 | N23 | C21 | C18 | 62.7° | 94.9° |
| N24 | N23 | C21 | H8 | 179.7° | 25.0° |
| N24 | N23 | C27 | H14 | 178.5° | 180.0° |
| C25 | C26 | C27 | N23 | 0.9° | 0.0° |
| C25 | C26 | C27 | H12 | 180.0° | 179.9° |
| C25 | C26 | C27 | H14 | 179.1° | 180.0° |
| C26 | C25 | C28 | H15 | 180.0° | 90.0° |
| C26 | C25 | C28 | H16 | 60.0° | 150.0° |
| C26 | C25 | C28 | H17 | 60.0° | 29.9° |
| N19 | C18 | C21 | N23 | 117.1° | 60.0° |
| N19 | C18 | C21 | S17 | 174.8° | 179.9° |
| C18 | N19 | N20 | C16 | 1.3° | 0.0° |
| N19 | C18 | S17 | C16 | 1.1° | 0.0° |
| N19 | C18 | C21 | H8 | 125.2° | 180.0° |
| N20 | N19 | C18 | C21 | 176.5° | 180.0° |
| N20 | N19 | C18 | S17 | 1.6° | 0.0° |
| N19 | N20 | C16 | S17 | 0.4° | 0.0° |
| N19 | N20 | C16 | N15 | 178.1° | 179.8° |
| C21 | N23 | C27 | C26 | 178.7° | 180.0° |
| N23 | C21 | C18 | H8 | 117.7° | 120.0° |
| N23 | C21 | C18 | S17 | 68.1° | 120.0° |
| N23 | C21 | C22 | H9 | 180.0° | 60.0° |
| N23 | C21 | C22 | H10 | 60.0° | 59.9° |
| N23 | C21 | C22 | H11 | 60.0° | 180.0° |
| C21 | N23 | C27 | H14 | 1.3° | 0.0° |
| N23 | C27 | C26 | H14 | 180.0° | 180.0° |
| C27 | N23 | C21 | C18 | 120.1° | 85.0° |
| C27 | N23 | C21 | H8 | 2.5° | 155.0° |
| N23 | C27 | C26 | H12 | 179.1° | 180.0° |
| C21 | C18 | S17 | C16 | 177.3° | 180.0° |
| C18 | C21 | C22 | H9 | 53.9° | 180.0° |
| C18 | C21 | C22 | H10 | 173.9° | 60.0° |
| C18 | C21 | C22 | H11 | 66.1° | 60.0° |
| C18 | S17 | C16 | N20 | 0.4° | 0.0° |
| C18 | S17 | C16 | N15 | 178.9° | 179.8° |
| S17 | C18 | C21 | H8 | 49.6° | 0.1° |
| N20 | C16 | S17 | N15 | 178.4° | 179.7° |
| N20 | C16 | N15 | C13 | 177.6° | 0.3° |
| N20 | C16 | N15 | H13 | 2.4° | 179.7° |
| S17 | C16 | N15 | C13 | 4.1° | 180.0° |
| S17 | C16 | N15 | H13 | 175.9° | 0.0° |
| C16 | N15 | C13 | H13 | 180.0° | 180.0° |
| C16 | N15 | C13 | N14 | 26.9° | 180.0° |
| C16 | N15 | C13 | C12 | 155.4° | 0.3° |
| N15 | C13 | N14 | C12 | 178.1° | 179.7° |
| N15 | C13 | N14 | N10 | 179.6° | 180.0° |
| N15 | C13 | C12 | C11 | 179.3° | 179.7° |
| N15 | C13 | C12 | H7 | 0.8° | 0.2° |
| N14 | C13 | C12 | C11 | 1.4° | 0.0° |
| C13 | N14 | N10 | C11 | 1.0° | 0.4° |
| C13 | N14 | N10 | C9 | 178.9° | 179.8° |
| N14 | C13 | C12 | H7 | 178.6° | 180.0° |
| N14 | C13 | N15 | H13 | 153.2° | 0.0° |
| C12 | C13 | N14 | N10 | 1.4° | 0.3° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 0.7° | 0.2° |
| C13 | C12 | C11 | H6 | 179.3° | 180.0° |
| C12 | C13 | N15 | H13 | 24.6° | 179.7° |
| N14 | N10 | C11 | C12 | 0.2° | 0.4° |
| N14 | N10 | C11 | C9 | 179.8° | 179.8° |
| N14 | N10 | C9 | C2 | 88.7° | 54.8° |
| N14 | N10 | C9 | H4 | 30.1° | 174.8° |
| N14 | N10 | C9 | H5 | 152.5° | 65.2° |
| N14 | N10 | C11 | H6 | 179.8° | 179.9° |
| C12 | C11 | N10 | H6 | 180.0° | 179.7° |
| C12 | C11 | N10 | C9 | 179.7° | 179.8° |
| C5 | C6 | C1 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | CL7 | 179.8° | 179.7° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H1 | 179.8° | 179.9° |
| C6 | C1 | CL7 | C2 | 179.3° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.0° |
| C6 | C1 | C2 | C9 | 179.4° | 180.0° |
| C1 | C6 | C5 | H2 | 179.9° | 180.0° |
| CL7 | C1 | C2 | C3 | 179.9° | 179.7° |
| CL7 | C1 | C2 | C9 | 1.4° | 0.3° |
| CL7 | C1 | C6 | H3 | 0.2° | 0.2° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C5 | C4 | C3 | F8 | 179.8° | 180.0° |
| C4 | C5 | C6 | H3 | 179.9° | 179.9° |
| C1 | C2 | C9 | N10 | 108.9° | 90.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.1° |
| C1 | C2 | C3 | C9 | 178.5° | 180.0° |
| C1 | C2 | C3 | F8 | 179.8° | 180.0° |
| C2 | C1 | C6 | H3 | 179.5° | 180.0° |
| C1 | C2 | C9 | H4 | 9.8° | 150.0° |
| C1 | C2 | C9 | H5 | 132.3° | 30.0° |
| C11 | N10 | C9 | C2 | 91.1° | 125.0° |
| C11 | N10 | C9 | H4 | 150.1° | 4.9° |
| C11 | N10 | C9 | H5 | 27.7° | 115.0° |
| N10 | C11 | C12 | H7 | 179.3° | 179.8° |
| N10 | C9 | C2 | C3 | 69.5° | 90.1° |
| N10 | C9 | C2 | H4 | 118.8° | 120.0° |
| N10 | C9 | C2 | H5 | 118.8° | 119.9° |
| N10 | C9 | H4 | H5 | 123.6° | 119.9° |
| C9 | N10 | C11 | H6 | 0.3° | 0.1° |
| C4 | C3 | C2 | F8 | 179.2° | 180.0° |
| C4 | C3 | C2 | C9 | 179.5° | 180.0° |
| C3 | C4 | C5 | H2 | 179.8° | 179.9° |
| C2 | C3 | C4 | H1 | 179.4° | 180.0° |
| C3 | C2 | C9 | H4 | 171.7° | 30.0° |
| C3 | C2 | C9 | H5 | 49.3° | 150.0° |
| C9 | C2 | C3 | F8 | 1.3° | 0.0° |
| C2 | C9 | H4 | H5 | 123.5° | 120.0° |
| F8 | C3 | C4 | H1 | 0.2° | 0.1° |
| H1 | C4 | C5 | H2 | 0.1° | 0.1° |
| H2 | C5 | C6 | H3 | 0.1° | 0.1° |
| H6 | C11 | C12 | H7 | 0.7° | 0.0° |
| H8 | C21 | C22 | H9 | 63.6° | 60.0° |
| H8 | C21 | C22 | H10 | 56.5° | NaN° |
| H8 | C21 | C22 | H11 | 176.4° | 60.0° |
| H9 | C22 | H10 | H11 | 120.0° | 120.0° |
| H12 | C26 | C27 | H14 | 0.9° | 0.0° |
| H15 | C28 | H16 | H17 | 120.0° | 120.0° |
