E1F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S8 | C9 | sing | 1.76Å | 1.78Å | |
| S8 | C7 | sing | 1.81Å | 1.82Å | |
| N11 | C9 | doub | 1.33Å | 1.37Å | Aromatic |
| N11 | C14 | sing | 1.32Å | 1.38Å | Aromatic |
| C9 | N10 | sing | 1.33Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| O12 | C6 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.47Å | 1.48Å | |
| C5 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| N10 | C13 | doub | 1.32Å | 1.37Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | S16 | sing | 1.76Å | 1.80Å | |
| C2 | CL1 | sing | 1.74Å | 1.74Å | |
| N19 | S16 | sing | 1.66Å | 1.74Å | |
| O17 | S16 | doub | 1.42Å | 1.55Å | |
| S16 | O18 | doub | 1.42Å | 1.65Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N19 | H5 | sing | 0.97Å | 1.00Å | |
| N19 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | S8 | C7 | 96.0° | 100.0° |
| S8 | C9 | N11 | 114.5° | 119.2° |
| S8 | C9 | N10 | 122.8° | 119.2° |
| S8 | C7 | C6 | 105.5° | 109.5° |
| S8 | C7 | H7 | 110.5° | 109.4° |
| S8 | C7 | H8 | 110.5° | 109.5° |
| C9 | N11 | C14 | 117.3° | 120.7° |
| N11 | C9 | N10 | 122.7° | 121.6° |
| N11 | C14 | C15 | 120.8° | 119.2° |
| N11 | C14 | H9 | 119.6° | 120.4° |
| C9 | N10 | C13 | 120.2° | 120.7° |
| C7 | C6 | O12 | 123.2° | 120.0° |
| C7 | C6 | C1 | 116.3° | 120.0° |
| C6 | C7 | H7 | 110.4° | 109.5° |
| C6 | C7 | H8 | 110.4° | 109.5° |
| O12 | C6 | C1 | 120.3° | 120.0° |
| C14 | C15 | C13 | 120.2° | 118.5° |
| C15 | C14 | H9 | 119.6° | 120.3° |
| C14 | C15 | H10 | 119.9° | 120.7° |
| C6 | C1 | C5 | 120.5° | 120.1° |
| C6 | C1 | C21 | 116.2° | 120.2° |
| C1 | C5 | C4 | 119.7° | 119.8° |
| C5 | C1 | C21 | 123.3° | 119.7° |
| C1 | C5 | H3 | 120.1° | 120.1° |
| C5 | C4 | C3 | 116.7° | 120.2° |
| C4 | C5 | H3 | 120.2° | 120.0° |
| C5 | C4 | H4 | 121.7° | 119.9° |
| C1 | C21 | C2 | 116.9° | 119.8° |
| C1 | C21 | H2 | 121.5° | 120.1° |
| N10 | C13 | C15 | 118.8° | 119.2° |
| N10 | C13 | H1 | 120.6° | 120.4° |
| C15 | C13 | H1 | 120.6° | 120.4° |
| C13 | C15 | H10 | 119.9° | 120.7° |
| C4 | C3 | C2 | 123.3° | 120.3° |
| C4 | C3 | S16 | 116.4° | 119.8° |
| C3 | C4 | H4 | 121.6° | 119.9° |
| C21 | C2 | C3 | 120.0° | 120.1° |
| C21 | C2 | CL1 | 117.6° | 119.9° |
| C2 | C21 | H2 | 121.5° | 120.1° |
| C2 | C3 | S16 | 120.3° | 119.8° |
| C3 | C2 | CL1 | 122.3° | 119.9° |
| C3 | S16 | N19 | 104.7° | 107.2° |
| C3 | S16 | O17 | 106.4° | 106.4° |
| C3 | S16 | O18 | 109.2° | 106.4° |
| N19 | S16 | O17 | 118.3° | 106.4° |
| N19 | S16 | O18 | 106.8° | 106.4° |
| S16 | N19 | H5 | 109.5° | 120.0° |
| S16 | N19 | H6 | 109.5° | 120.0° |
| O17 | S16 | O18 | 111.0° | 123.2° |
| H5 | N19 | H6 | 109.5° | 120.0° |
| H7 | C7 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S8 | C9 | N11 | N10 | 179.0° | 180.0° |
| S8 | C9 | N11 | C14 | 179.1° | 179.8° |
| C9 | S8 | C7 | C6 | 86.5° | 180.0° |
| S8 | C9 | N10 | C13 | 179.4° | 180.0° |
| C9 | S8 | C7 | H7 | 154.2° | 60.0° |
| C9 | S8 | C7 | H8 | 32.9° | 60.0° |
| C7 | S8 | C9 | N11 | 175.8° | 0.0° |
| C7 | S8 | C9 | N10 | 3.2° | 180.0° |
| S8 | C7 | C6 | H7 | 119.4° | 120.0° |
| S8 | C7 | C6 | H8 | 119.4° | 120.0° |
| S8 | C7 | C6 | O12 | 12.3° | 0.0° |
| S8 | C7 | C6 | C1 | 171.5° | 180.0° |
| S8 | C7 | H7 | H8 | 121.9° | 120.0° |
| C9 | N11 | C14 | C15 | 1.2° | 0.2° |
| N11 | C9 | N10 | C13 | 1.7° | 0.0° |
| C9 | N11 | C14 | H9 | 178.8° | 180.0° |
| C14 | N11 | C9 | N10 | 0.1° | 0.2° |
| N11 | C14 | C15 | H9 | 180.0° | 179.8° |
| N11 | C14 | C15 | C13 | 0.9° | 0.0° |
| N11 | C14 | C15 | H10 | 179.1° | 180.0° |
| C9 | N10 | C13 | C15 | 2.0° | 0.2° |
| C9 | N10 | C13 | H1 | 178.0° | 180.0° |
| C7 | C6 | O12 | C1 | 176.0° | 180.0° |
| C7 | C6 | C1 | C5 | 37.9° | 0.2° |
| C7 | C6 | C1 | C21 | 142.9° | 180.0° |
| C6 | C7 | H7 | H8 | 121.8° | 120.0° |
| O12 | C6 | C1 | C5 | 145.8° | 179.8° |
| O12 | C6 | C1 | C21 | 33.4° | 0.0° |
| O12 | C6 | C7 | H7 | 131.7° | 120.0° |
| O12 | C6 | C7 | H8 | 107.1° | 120.0° |
| C14 | C15 | C13 | N10 | 0.7° | 0.2° |
| C14 | C15 | C13 | H10 | 180.0° | 179.9° |
| C14 | C15 | C13 | H1 | 179.3° | 180.0° |
| C6 | C1 | C5 | C21 | 179.2° | 179.8° |
| C6 | C1 | C5 | C4 | 178.4° | 179.7° |
| C6 | C1 | C21 | C2 | 178.1° | 179.8° |
| C6 | C1 | C21 | H2 | 1.9° | 0.3° |
| C6 | C1 | C5 | H3 | 1.6° | 0.1° |
| C1 | C6 | C7 | H7 | 52.1° | 60.0° |
| C1 | C6 | C7 | H8 | 69.1° | 60.0° |
| C1 | C5 | C4 | H3 | 180.0° | 179.9° |
| C1 | C5 | C4 | C3 | 0.4° | 0.1° |
| C5 | C1 | C21 | C2 | 2.7° | 0.0° |
| C5 | C1 | C21 | H2 | 177.3° | 179.9° |
| C1 | C5 | C4 | H4 | 179.6° | 179.9° |
| C4 | C5 | C1 | C21 | 2.4° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.0° |
| C5 | C4 | C3 | S16 | 179.0° | 180.0° |
| C1 | C21 | C2 | H2 | 180.0° | 179.9° |
| C1 | C21 | C2 | C3 | 1.0° | 0.0° |
| C1 | C21 | C2 | CL1 | 176.5° | 180.0° |
| C21 | C1 | C5 | H3 | 177.6° | 179.9° |
| N10 | C13 | C15 | H1 | 180.0° | 179.7° |
| N10 | C13 | C15 | H10 | 179.3° | 179.7° |
| C13 | C15 | C14 | H9 | 179.1° | 179.8° |
| C4 | C3 | C2 | C21 | 0.9° | 0.1° |
| C4 | C3 | C2 | S16 | 179.8° | 180.0° |
| C4 | C3 | C2 | CL1 | 178.3° | 180.0° |
| C4 | C3 | S16 | N19 | 1.9° | 115.0° |
| C4 | C3 | S16 | O17 | 124.2° | 1.5° |
| C4 | C3 | S16 | O18 | 116.0° | 131.5° |
| C3 | C4 | C5 | H3 | 179.6° | 179.9° |
| C21 | C2 | C3 | CL1 | 177.4° | 180.0° |
| C21 | C2 | C3 | S16 | 179.3° | 179.9° |
| C2 | C3 | S16 | N19 | 178.3° | 65.0° |
| C2 | C3 | S16 | O17 | 55.6° | 178.5° |
| C2 | C3 | S16 | O18 | 64.2° | 48.5° |
| C3 | C2 | C21 | H2 | 178.9° | 179.9° |
| C2 | C3 | C4 | H4 | 178.8° | 180.0° |
| S16 | C3 | C2 | CL1 | 1.9° | 0.0° |
| C3 | S16 | N19 | O17 | 118.3° | 113.5° |
| C3 | S16 | N19 | O18 | 115.8° | 113.5° |
| C3 | S16 | O17 | O18 | 118.8° | 123.0° |
| S16 | C3 | C4 | H4 | 1.0° | 0.0° |
| C3 | S16 | N19 | H5 | 180.0° | 150.0° |
| C3 | S16 | N19 | H6 | 60.0° | 30.0° |
| CL1 | C2 | C21 | H2 | 3.6° | 0.1° |
| N19 | S16 | O17 | O18 | 123.9° | 122.9° |
| S16 | N19 | H5 | H6 | 120.0° | 180.0° |
| O17 | S16 | N19 | H5 | 61.7° | 96.5° |
| O17 | S16 | N19 | H6 | 58.3° | 83.5° |
| O18 | S16 | N19 | H5 | 64.2° | 36.4° |
| O18 | S16 | N19 | H6 | 175.7° | 143.5° |
| H1 | C13 | C15 | H10 | 0.7° | 0.0° |
| H3 | C5 | C4 | H4 | 0.4° | 0.1° |
| H9 | C14 | C15 | H10 | 0.9° | 0.3° |
