E1G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | S17 | sing | 1.66Å | 1.73Å | |
| O19 | S17 | doub | 1.42Å | 1.52Å | |
| S17 | O18 | doub | 1.42Å | 1.51Å | |
| S17 | C4 | sing | 1.76Å | 1.78Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.47Å | 1.51Å | |
| O13 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | S9 | sing | 1.81Å | 1.81Å | |
| S9 | C10 | sing | 1.76Å | 1.82Å | |
| C10 | N11 | doub | 1.33Å | 1.38Å | Aromatic |
| C10 | N12 | sing | 1.33Å | 1.36Å | Aromatic |
| N11 | C14 | sing | 1.32Å | 1.38Å | Aromatic |
| N12 | C15 | doub | 1.32Å | 1.37Å | Aromatic |
| C14 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N20 | H1 | sing | 0.97Å | 1.00Å | |
| N20 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N20 | S17 | O19 | 111.4° | 106.4° |
| N20 | S17 | O18 | 109.5° | 106.4° |
| N20 | S17 | C4 | 113.5° | 107.3° |
| S17 | N20 | H1 | 109.5° | 120.0° |
| S17 | N20 | H2 | 109.4° | 120.0° |
| O19 | S17 | O18 | 110.5° | 123.1° |
| O19 | S17 | C4 | 104.0° | 106.4° |
| O18 | S17 | C4 | 107.7° | 106.4° |
| S17 | C4 | C5 | 121.5° | 119.9° |
| S17 | C4 | C3 | 118.0° | 119.9° |
| C5 | C4 | C3 | 120.4° | 120.2° |
| C4 | C5 | C6 | 117.1° | 120.3° |
| C4 | C5 | H3 | 121.5° | 119.8° |
| C4 | C3 | C2 | 122.7° | 119.9° |
| C4 | C3 | H6 | 118.6° | 120.1° |
| C5 | C6 | C1 | 122.4° | 120.2° |
| C6 | C5 | H3 | 121.5° | 119.8° |
| C5 | C6 | H4 | 118.8° | 119.9° |
| C3 | C2 | C1 | 117.8° | 119.6° |
| C3 | C2 | C7 | 120.9° | 120.2° |
| C2 | C3 | H6 | 118.6° | 120.0° |
| C6 | C1 | C2 | 119.5° | 119.8° |
| C1 | C6 | H4 | 118.8° | 119.9° |
| C6 | C1 | H5 | 120.2° | 120.1° |
| C1 | C2 | C7 | 121.3° | 120.2° |
| C2 | C1 | H5 | 120.2° | 120.1° |
| C2 | C7 | O13 | 123.6° | 120.0° |
| C2 | C7 | C8 | 120.8° | 120.0° |
| O13 | C7 | C8 | 115.6° | 120.0° |
| C7 | C8 | S9 | 108.2° | 109.5° |
| C7 | C8 | H7 | 109.8° | 109.4° |
| C7 | C8 | H8 | 109.8° | 109.5° |
| C8 | S9 | C10 | 97.2° | 100.0° |
| S9 | C8 | H7 | 109.8° | 109.5° |
| S9 | C8 | H8 | 109.8° | 109.5° |
| S9 | C10 | N11 | 122.5° | 119.2° |
| S9 | C10 | N12 | 119.4° | 119.2° |
| N11 | C10 | N12 | 118.2° | 121.6° |
| C10 | N11 | C14 | 121.6° | 120.7° |
| C10 | N12 | C15 | 121.2° | 120.8° |
| N11 | C14 | C16 | 120.3° | 119.2° |
| N11 | C14 | H11 | 119.8° | 120.4° |
| N12 | C15 | C16 | 121.5° | 119.1° |
| N12 | C15 | H9 | 119.2° | 120.5° |
| C14 | C16 | C15 | 117.1° | 118.6° |
| C14 | C16 | H10 | 121.4° | 120.7° |
| C16 | C14 | H11 | 119.8° | 120.4° |
| C16 | C15 | H9 | 119.2° | 120.4° |
| C15 | C16 | H10 | 121.5° | 120.7° |
| H1 | N20 | H2 | 109.5° | 120.0° |
| H7 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | S17 | O19 | O18 | 122.0° | 122.9° |
| N20 | S17 | O19 | C4 | 122.6° | 114.2° |
| N20 | S17 | O18 | C4 | 123.8° | 114.2° |
| N20 | S17 | C4 | C5 | 56.4° | 90.0° |
| N20 | S17 | C4 | C3 | 128.0° | 90.2° |
| S17 | N20 | H1 | H2 | 120.0° | 179.9° |
| O19 | S17 | O18 | C4 | 113.0° | 122.9° |
| O19 | S17 | C4 | C5 | 64.8° | 23.6° |
| O19 | S17 | C4 | C3 | 110.7° | 156.2° |
| O19 | S17 | N20 | H1 | 180.0° | 6.4° |
| O19 | S17 | N20 | H2 | 60.0° | 173.5° |
| O18 | S17 | C4 | C5 | 177.8° | 156.4° |
| O18 | S17 | C4 | C3 | 6.7° | 23.3° |
| O18 | S17 | N20 | H1 | 57.4° | 126.5° |
| O18 | S17 | N20 | H2 | 177.4° | 53.6° |
| S17 | C4 | C5 | C3 | 175.4° | 179.7° |
| S17 | C4 | C5 | C6 | 176.0° | 180.0° |
| S17 | C4 | C3 | C2 | 178.1° | 179.7° |
| C4 | S17 | N20 | H1 | 63.0° | 119.9° |
| C4 | S17 | N20 | H2 | 57.0° | 60.0° |
| S17 | C4 | C5 | H3 | 3.9° | 0.1° |
| S17 | C4 | C3 | H6 | 1.9° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 2.5° | 0.5° |
| C4 | C5 | C6 | C1 | 2.0° | 0.0° |
| C4 | C5 | C6 | H4 | 178.0° | 179.9° |
| C5 | C4 | C3 | H6 | 177.5° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C4 | C3 | C2 | H6 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 1.7° | 0.5° |
| C4 | C3 | C2 | C7 | 179.4° | 180.0° |
| C3 | C4 | C5 | H3 | 179.4° | 179.8° |
| C5 | C6 | C1 | H4 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 2.8° | 0.0° |
| C5 | C6 | C1 | H5 | 177.2° | 180.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.2° |
| C3 | C2 | C1 | C7 | 178.9° | 179.5° |
| C3 | C2 | C7 | O13 | 16.2° | 0.0° |
| C3 | C2 | C7 | C8 | 163.6° | 180.0° |
| C3 | C2 | C1 | H5 | 179.1° | 179.8° |
| C6 | C1 | C2 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | C7 | 178.0° | 179.7° |
| C1 | C6 | C5 | H3 | 178.0° | 179.9° |
| C1 | C2 | C7 | O13 | 164.9° | 179.5° |
| C1 | C2 | C7 | C8 | 15.2° | 0.5° |
| C2 | C1 | C6 | H4 | 177.2° | 180.0° |
| C1 | C2 | C3 | H6 | 178.3° | 179.7° |
| C2 | C7 | O13 | C8 | 179.9° | 180.0° |
| C2 | C7 | C8 | S9 | 70.1° | 180.0° |
| C7 | C2 | C1 | H5 | 2.0° | 0.3° |
| C7 | C2 | C3 | H6 | 0.6° | 0.2° |
| C2 | C7 | C8 | H7 | 49.7° | 60.0° |
| C2 | C7 | C8 | H8 | 170.1° | 60.0° |
| O13 | C7 | C8 | S9 | 109.8° | 0.0° |
| O13 | C7 | C8 | H7 | 130.4° | 120.0° |
| O13 | C7 | C8 | H8 | 10.0° | 120.0° |
| C7 | C8 | S9 | H7 | 119.8° | 120.0° |
| C7 | C8 | S9 | H8 | 119.8° | 120.0° |
| C7 | C8 | S9 | C10 | 123.3° | 180.0° |
| C7 | C8 | H7 | H8 | 120.6° | 120.0° |
| C8 | S9 | C10 | N11 | 4.9° | 180.0° |
| C8 | S9 | C10 | N12 | 174.6° | 0.3° |
| S9 | C8 | H7 | H8 | 120.5° | 120.0° |
| S9 | C10 | N11 | N12 | 179.6° | 179.7° |
| S9 | C10 | N11 | C14 | 180.0° | 179.7° |
| S9 | C10 | N12 | C15 | 179.2° | 180.0° |
| C10 | S9 | C8 | H7 | 3.5° | 60.0° |
| C10 | S9 | C8 | H8 | 116.9° | 60.0° |
| N11 | C10 | N12 | C15 | 1.2° | 0.3° |
| C10 | N11 | C14 | C16 | 0.2° | 0.5° |
| C10 | N11 | C14 | H11 | 179.8° | 179.7° |
| N12 | C10 | N11 | C14 | 0.4° | 0.5° |
| C10 | N12 | C15 | C16 | 1.8° | 0.1° |
| C10 | N12 | C15 | H9 | 178.2° | 180.0° |
| N11 | C14 | C16 | H11 | 180.0° | 179.8° |
| N11 | C14 | C16 | C15 | 0.7° | 0.2° |
| N11 | C14 | C16 | H10 | 179.4° | 179.8° |
| N12 | C15 | C16 | C14 | 1.5° | 0.0° |
| N12 | C15 | C16 | H9 | 180.0° | 179.9° |
| N12 | C15 | C16 | H10 | 178.6° | 180.0° |
| C14 | C16 | C15 | H10 | 180.0° | 180.0° |
| C14 | C16 | C15 | H9 | 178.5° | 180.0° |
| C15 | C16 | C14 | H11 | 179.3° | 180.0° |
| H3 | C5 | C6 | H4 | 2.0° | 0.0° |
| H4 | C6 | C1 | H5 | 2.7° | 0.0° |
| H9 | C15 | C16 | H10 | 1.4° | 0.0° |
| H10 | C16 | C14 | H11 | 0.7° | 0.0° |
