EAW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | BR1 | sing | 1.89Å | 1.92Å | |
| C1 | N1 | sing | 1.40Å | 1.42Å | |
| C7 | C8 | sing | 1.55Å | 1.53Å | |
| C7 | N5 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| N1 | S1 | sing | 1.66Å | 1.78Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C10 | N5 | sing | 1.47Å | 1.48Å | |
| O2 | S1 | doub | 1.42Å | 1.46Å | |
| N5 | S1 | sing | 1.66Å | 1.78Å | |
| S1 | O1 | doub | 1.42Å | 1.48Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.8° | 120.1° |
| C4 | C5 | C6 | 119.1° | 120.1° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C4 | C5 | H3 | 120.4° | 119.9° |
| C4 | C3 | C2 | 121.4° | 120.1° |
| C4 | C3 | H1 | 119.3° | 120.0° |
| C3 | C4 | H2 | 120.1° | 119.9° |
| C5 | C6 | C1 | 122.2° | 119.9° |
| C6 | C5 | H3 | 120.4° | 120.0° |
| C5 | C6 | H6 | 118.9° | 120.1° |
| C3 | C2 | C1 | 119.5° | 119.9° |
| C3 | C2 | BR1 | 119.1° | 120.0° |
| C2 | C3 | H1 | 119.3° | 120.0° |
| C6 | C1 | C2 | 118.0° | 119.8° |
| C6 | C1 | N1 | 123.8° | 120.1° |
| C1 | C6 | H6 | 118.9° | 120.0° |
| C1 | C2 | BR1 | 121.5° | 120.1° |
| C2 | C1 | N1 | 118.2° | 120.1° |
| C1 | N1 | S1 | 127.9° | 120.0° |
| C1 | N1 | H13 | 104.7° | 120.0° |
| C8 | C7 | N5 | 103.7° | 104.8° |
| C7 | C8 | C9 | 105.3° | 101.6° |
| C8 | C7 | H7 | 110.9° | 110.3° |
| C8 | C7 | H8 | 110.9° | 110.3° |
| C7 | C8 | H9 | 110.5° | 111.0° |
| C7 | C8 | H10 | 110.5° | 111.0° |
| C7 | N5 | C10 | 109.1° | 108.7° |
| C7 | N5 | S1 | 122.0° | 125.7° |
| N5 | C7 | H7 | 110.9° | 110.4° |
| N5 | C7 | H8 | 110.9° | 110.4° |
| C8 | C9 | C10 | 108.5° | 102.9° |
| C9 | C8 | H9 | 110.5° | 111.0° |
| C9 | C8 | H10 | 110.5° | 111.0° |
| C8 | C9 | H11 | 109.7° | 110.7° |
| C8 | C9 | H12 | 109.7° | 110.8° |
| N1 | S1 | O2 | 106.9° | 106.4° |
| N1 | S1 | N5 | 106.2° | 107.2° |
| N1 | S1 | O1 | 107.5° | 106.4° |
| S1 | N1 | H13 | 104.7° | 120.0° |
| C9 | C10 | N5 | 100.6° | 107.3° |
| C9 | C10 | H4 | 111.7° | 109.9° |
| C9 | C10 | H5 | 111.6° | 110.0° |
| C10 | C9 | H11 | 109.7° | 110.7° |
| C10 | C9 | H12 | 109.7° | 110.7° |
| C10 | N5 | S1 | 123.7° | 125.6° |
| N5 | C10 | H4 | 111.7° | 109.9° |
| N5 | C10 | H5 | 111.7° | 109.9° |
| O2 | S1 | N5 | 106.3° | 106.4° |
| O2 | S1 | O1 | 119.0° | 123.1° |
| N5 | S1 | O1 | 110.2° | 106.4° |
| H4 | C10 | H5 | 109.5° | 109.9° |
| H7 | C7 | H8 | 109.5° | 110.4° |
| H9 | C8 | H10 | 109.5° | 110.9° |
| H11 | C9 | H12 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.5° |
| C5 | C4 | C3 | H1 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | BR1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.6° | 0.6° |
| C5 | C6 | C1 | N1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.3° |
| C3 | C2 | C1 | BR1 | 179.9° | 179.9° |
| C3 | C2 | C1 | N1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H2 | 179.8° | 179.7° |
| C6 | C1 | C2 | N1 | 179.4° | 179.7° |
| C6 | C1 | C2 | BR1 | 179.7° | 179.8° |
| C6 | C1 | N1 | S1 | 25.6° | 35.5° |
| C1 | C6 | C5 | H3 | 179.7° | 179.7° |
| C6 | C1 | N1 | H13 | 96.8° | 144.5° |
| C2 | C1 | N1 | S1 | 155.1° | 144.2° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | H6 | 179.4° | 180.0° |
| C2 | C1 | N1 | H13 | 82.5° | 35.8° |
| BR1 | C2 | C1 | N1 | 0.3° | 0.0° |
| BR1 | C2 | C3 | H1 | 0.1° | 0.1° |
| C1 | N1 | S1 | H13 | 122.4° | 180.0° |
| C1 | N1 | S1 | O2 | 59.9° | 53.7° |
| C1 | N1 | S1 | N5 | 53.3° | 59.9° |
| C1 | N1 | S1 | O1 | 171.2° | 173.4° |
| N1 | C1 | C6 | H6 | 0.1° | 0.3° |
| C8 | C7 | N5 | H7 | 119.1° | 118.8° |
| C8 | C7 | N5 | H8 | 119.1° | 118.8° |
| C7 | C8 | C9 | H9 | 119.3° | 118.1° |
| C7 | C8 | C9 | H10 | 119.4° | 118.1° |
| C7 | C8 | C9 | C10 | 7.0° | 35.5° |
| C8 | C7 | N5 | C10 | 33.0° | 24.1° |
| C8 | C7 | N5 | S1 | 171.5° | 155.8° |
| C8 | C7 | H7 | H8 | 122.7° | 122.3° |
| C7 | C8 | H9 | H10 | 121.9° | 123.9° |
| C7 | C8 | C9 | H11 | 126.8° | 82.8° |
| C7 | C8 | C9 | H12 | 112.9° | 153.9° |
| N5 | C7 | C8 | C9 | 14.7° | 37.0° |
| C7 | N5 | S1 | N1 | 101.0° | 90.1° |
| C7 | N5 | C10 | C9 | 36.3° | 1.1° |
| C7 | N5 | C10 | S1 | 155.0° | 179.9° |
| C7 | N5 | S1 | O2 | 12.6° | 23.5° |
| C7 | N5 | S1 | O1 | 142.8° | 156.4° |
| C7 | N5 | C10 | H4 | 82.2° | 120.4° |
| C7 | N5 | C10 | H5 | 154.8° | 118.5° |
| N5 | C7 | H7 | H8 | 122.7° | 122.3° |
| N5 | C7 | C8 | H9 | 134.1° | 81.0° |
| N5 | C7 | C8 | H10 | 104.6° | 155.1° |
| C8 | C9 | C10 | H11 | 119.8° | 118.3° |
| C8 | C9 | C10 | H12 | 119.8° | 118.4° |
| C8 | C9 | C10 | N5 | 25.7° | 22.2° |
| C8 | C9 | C10 | H4 | 92.8° | 97.2° |
| C8 | C9 | C10 | H5 | 144.3° | 141.7° |
| C9 | C8 | C7 | H7 | 133.8° | 81.8° |
| C9 | C8 | C7 | H8 | 104.3° | 155.9° |
| C9 | C8 | H9 | H10 | 121.9° | 123.9° |
| C8 | C9 | H11 | H12 | 120.4° | 123.3° |
| N1 | S1 | N5 | C10 | 50.9° | 90.0° |
| N1 | S1 | O2 | N5 | 113.1° | 114.1° |
| N1 | S1 | O2 | O1 | 121.9° | 122.9° |
| N1 | S1 | N5 | O1 | 116.1° | 113.5° |
| C9 | C10 | N5 | H4 | 118.5° | 119.4° |
| C9 | C10 | N5 | H5 | 118.5° | 119.6° |
| C9 | C10 | N5 | S1 | 168.7° | 178.9° |
| C9 | C10 | H4 | H5 | 124.1° | 121.2° |
| C10 | C9 | C8 | H9 | 112.3° | 82.6° |
| C10 | C9 | C8 | H10 | 126.3° | 153.6° |
| C10 | C9 | H11 | H12 | 120.4° | 123.2° |
| C10 | N5 | S1 | O2 | 164.5° | 156.4° |
| C10 | N5 | S1 | O1 | 65.3° | 23.5° |
| N5 | C10 | H4 | H5 | 124.2° | 121.0° |
| C10 | N5 | C7 | H7 | 152.0° | 94.7° |
| C10 | N5 | C7 | H8 | 86.1° | 142.9° |
| N5 | C10 | C9 | H11 | 145.6° | 96.1° |
| N5 | C10 | C9 | H12 | 94.1° | 140.6° |
| O2 | S1 | N5 | O1 | 130.2° | 132.9° |
| O2 | S1 | N1 | H13 | 62.5° | 126.3° |
| S1 | N5 | C10 | H4 | 72.7° | 59.5° |
| S1 | N5 | C10 | H5 | 50.2° | 61.5° |
| S1 | N5 | C7 | H7 | 52.4° | 85.4° |
| S1 | N5 | C7 | H8 | 69.4° | 37.0° |
| N5 | S1 | N1 | H13 | 175.7° | 120.1° |
| O1 | S1 | N1 | H13 | 66.4° | 6.5° |
| H1 | C3 | C4 | H2 | 0.3° | 0.3° |
| H2 | C4 | C5 | H3 | 0.1° | 0.3° |
| H3 | C5 | C6 | H6 | 0.3° | 0.3° |
| H4 | C10 | C9 | H11 | 27.0° | 144.5° |
| H4 | C10 | C9 | H12 | 147.4° | 21.2° |
| H5 | C10 | C9 | H11 | 95.9° | 23.4° |
| H5 | C10 | C9 | H12 | 24.4° | 99.9° |
| H7 | C7 | C8 | H9 | 106.8° | 160.1° |
| H7 | C7 | C8 | H10 | 14.5° | 36.3° |
| H8 | C7 | C8 | H9 | 15.0° | 37.8° |
| H8 | C7 | C8 | H10 | 136.3° | 86.1° |
| H9 | C8 | C9 | H11 | 7.5° | 159.1° |
| H9 | C8 | C9 | H12 | 127.8° | 35.8° |
| H10 | C8 | C9 | H11 | 113.8° | 35.3° |
| H10 | C8 | C9 | H12 | 6.5° | 88.0° |
