EEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.55Å | 1.54Å | |
| C3 | C2 | sing | 1.54Å | 1.47Å | |
| C4 | C1 | sing | 1.55Å | 1.59Å | |
| O2 | C9 | doub | 1.21Å | 1.25Å | |
| C2 | C9 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.43Å | |
| C9 | O3 | sing | 1.34Å | 1.27Å | |
| C1 | N1 | sing | 1.47Å | 1.51Å | |
| N1 | C5 | sing | 1.35Å | 1.46Å | |
| C5 | O1 | doub | 1.21Å | 1.19Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C8 | S2 | sing | 1.81Å | 1.83Å | |
| C8 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | S1 | sing | 1.81Å | 1.80Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| S1 | H13 | sing | 1.35Å | 1.30Å | |
| S2 | H14 | sing | 1.35Å | 1.30Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 103.8° | 102.9° |
| C3 | C4 | C1 | 106.0° | 101.6° |
| C3 | C4 | H1 | 110.3° | 111.0° |
| C3 | C4 | H2 | 110.3° | 111.1° |
| C4 | C3 | H8 | 110.9° | 110.7° |
| C4 | C3 | H9 | 110.9° | 110.7° |
| C3 | C2 | C9 | 113.6° | 109.9° |
| C3 | C2 | N1 | 105.6° | 107.2° |
| C2 | C3 | H8 | 110.8° | 110.7° |
| C2 | C3 | H9 | 110.8° | 110.7° |
| C3 | C2 | H12 | 108.8° | 109.8° |
| C4 | C1 | N1 | 97.3° | 104.8° |
| C1 | C4 | H1 | 110.3° | 111.0° |
| C1 | C4 | H2 | 110.3° | 111.0° |
| C4 | C1 | H10 | 112.4° | 110.4° |
| C4 | C1 | H11 | 112.4° | 110.4° |
| O2 | C9 | C2 | 115.9° | 120.0° |
| O2 | C9 | O3 | 122.4° | 120.0° |
| C9 | C2 | N1 | 111.0° | 109.9° |
| C2 | C9 | O3 | 121.7° | 120.0° |
| C9 | C2 | H12 | 108.3° | 109.9° |
| C2 | N1 | C1 | 116.1° | 108.8° |
| C2 | N1 | C5 | 124.5° | 125.6° |
| N1 | C2 | H12 | 109.4° | 110.0° |
| C9 | O3 | H15 | 109.5° | 117.0° |
| C1 | N1 | C5 | 119.2° | 125.6° |
| N1 | C1 | H10 | 112.4° | 110.4° |
| N1 | C1 | H11 | 112.4° | 110.4° |
| N1 | C5 | O1 | 114.2° | 120.0° |
| N1 | C5 | C6 | 120.2° | 120.0° |
| O1 | C5 | C6 | 125.5° | 120.0° |
| C5 | C6 | C8 | 107.5° | 109.5° |
| C5 | C6 | C7 | 110.2° | 109.5° |
| C5 | C6 | H3 | 110.7° | 109.4° |
| S2 | C8 | C6 | 113.4° | 109.5° |
| S2 | C8 | H6 | 108.5° | 109.5° |
| S2 | C8 | H7 | 108.5° | 109.5° |
| C8 | S2 | H14 | 102.0° | 103.0° |
| C8 | C6 | C7 | 108.1° | 109.5° |
| C8 | C6 | H3 | 109.9° | 109.5° |
| C6 | C8 | H6 | 108.5° | 109.5° |
| C6 | C8 | H7 | 108.5° | 109.5° |
| C6 | C7 | S1 | 114.1° | 109.5° |
| C7 | C6 | H3 | 110.4° | 109.4° |
| C6 | C7 | H4 | 108.3° | 109.5° |
| C6 | C7 | H5 | 108.3° | 109.4° |
| S1 | C7 | H4 | 108.3° | 109.5° |
| S1 | C7 | H5 | 108.3° | 109.5° |
| C7 | S1 | H13 | 102.0° | 103.0° |
| H1 | C4 | H2 | 109.5° | 110.9° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C3 | H9 | 109.5° | 110.8° |
| H10 | C1 | H11 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H8 | 119.1° | 118.3° |
| C4 | C3 | C2 | H9 | 119.1° | 118.4° |
| C3 | C4 | C1 | H1 | 119.4° | 118.1° |
| C3 | C4 | C1 | H2 | 119.4° | 118.1° |
| C4 | C3 | C2 | C9 | 96.1° | 141.6° |
| C4 | C3 | C2 | N1 | 25.8° | 22.2° |
| C3 | C4 | C1 | N1 | 27.8° | 37.0° |
| C3 | C4 | H1 | H2 | 121.6° | 124.0° |
| C4 | C3 | H8 | H9 | 122.7° | 123.2° |
| C3 | C4 | C1 | H10 | 90.1° | 155.8° |
| C3 | C4 | C1 | H11 | 145.7° | 81.8° |
| C4 | C3 | C2 | H12 | 143.1° | 97.3° |
| C2 | C3 | C4 | C1 | 34.5° | 35.5° |
| C3 | C2 | C9 | O2 | 91.9° | 118.6° |
| C3 | C2 | C9 | N1 | 118.9° | 117.8° |
| C3 | C2 | C9 | H12 | 121.0° | 121.0° |
| C3 | C2 | N1 | H12 | 116.9° | 119.4° |
| C3 | C2 | C9 | O3 | 88.1° | 61.5° |
| C3 | C2 | N1 | C1 | 8.1° | 1.1° |
| C3 | C2 | N1 | C5 | 175.5° | 178.9° |
| C2 | C3 | C4 | H1 | 154.0° | 82.6° |
| C2 | C3 | C4 | H2 | 84.9° | 153.6° |
| C2 | C3 | H8 | H9 | 122.6° | 123.3° |
| C4 | C1 | N1 | C2 | 12.7° | 24.1° |
| C4 | C1 | N1 | H10 | 117.9° | 118.8° |
| C4 | C1 | N1 | H11 | 118.0° | 118.9° |
| C4 | C1 | N1 | C5 | 163.9° | 155.8° |
| C1 | C4 | H1 | H2 | 121.6° | 123.8° |
| C1 | C4 | C3 | H8 | 153.6° | 82.8° |
| C1 | C4 | C3 | H9 | 84.5° | 153.9° |
| C4 | C1 | H10 | H11 | 125.7° | 122.3° |
| O2 | C9 | C2 | O3 | 180.0° | 179.9° |
| O2 | C9 | C2 | N1 | 149.2° | 0.8° |
| O2 | C9 | C2 | H12 | 29.1° | 120.4° |
| O2 | C9 | O3 | H15 | 0.0° | 0.1° |
| C9 | C2 | N1 | H12 | 119.5° | 121.2° |
| C9 | C2 | N1 | C1 | 115.5° | 118.3° |
| C9 | C2 | N1 | C5 | 60.9° | 61.7° |
| C9 | C2 | C3 | H8 | 23.0° | 23.3° |
| C9 | C2 | C3 | H9 | 144.8° | 100.0° |
| C2 | C9 | O3 | H15 | 180.0° | 180.0° |
| N1 | C2 | C9 | O3 | 30.8° | 179.2° |
| C2 | N1 | C1 | C5 | 176.6° | 179.9° |
| C2 | N1 | C5 | O1 | 4.5° | 0.1° |
| C2 | N1 | C5 | C6 | 179.0° | 180.0° |
| N1 | C2 | C3 | H8 | 144.9° | 96.1° |
| N1 | C2 | C3 | H9 | 93.3° | 140.5° |
| C2 | N1 | C1 | H10 | 105.2° | 143.0° |
| C2 | N1 | C1 | H11 | 130.7° | 94.7° |
| O3 | C9 | C2 | H12 | 150.9° | 59.5° |
| C1 | N1 | C5 | O1 | 171.8° | 180.0° |
| C1 | N1 | C5 | C6 | 4.7° | 0.1° |
| N1 | C1 | C4 | H1 | 147.2° | 81.0° |
| N1 | C1 | C4 | H2 | 91.6° | 155.1° |
| N1 | C1 | H10 | H11 | 125.7° | 122.3° |
| C1 | N1 | C2 | H12 | 125.0° | 120.5° |
| N1 | C5 | O1 | C6 | 176.3° | 179.9° |
| N1 | C5 | C6 | C8 | 73.5° | 180.0° |
| N1 | C5 | C6 | C7 | 168.9° | 59.9° |
| N1 | C5 | C6 | H3 | 46.5° | 60.0° |
| C5 | N1 | C1 | H10 | 78.1° | 37.0° |
| C5 | N1 | C1 | H11 | 46.0° | 85.3° |
| C5 | N1 | C2 | H12 | 58.6° | 59.4° |
| O1 | C5 | C6 | C8 | 110.4° | 0.0° |
| O1 | C5 | C6 | C7 | 7.1° | 120.0° |
| O1 | C5 | C6 | H3 | 129.5° | 120.1° |
| C5 | C6 | C8 | S2 | 52.0° | 175.0° |
| C5 | C6 | C8 | C7 | 118.9° | 120.0° |
| C5 | C6 | C8 | H3 | 120.5° | 120.0° |
| C5 | C6 | C7 | H3 | 122.6° | 119.9° |
| C5 | C6 | C7 | S1 | 72.8° | 175.0° |
| C5 | C6 | C7 | H4 | 47.9° | 54.9° |
| C5 | C6 | C7 | H5 | 166.5° | 65.0° |
| C5 | C6 | C8 | H6 | 172.7° | 65.0° |
| C5 | C6 | C8 | H7 | 68.5° | 54.9° |
| S2 | C8 | C6 | H6 | 120.6° | 120.0° |
| S2 | C8 | C6 | H7 | 120.6° | 120.1° |
| S2 | C8 | C6 | C7 | 66.9° | 65.0° |
| S2 | C8 | C6 | H3 | 172.6° | 55.0° |
| S2 | C8 | H6 | H7 | 118.2° | 120.0° |
| C8 | C6 | C7 | H3 | 120.2° | 120.0° |
| C8 | C6 | C7 | S1 | 170.0° | 65.0° |
| C8 | C6 | C7 | H4 | 69.3° | 175.0° |
| C8 | C6 | C7 | H5 | 49.3° | 55.0° |
| C6 | C8 | H6 | H7 | 118.2° | 120.0° |
| C6 | C8 | S2 | H14 | 180.0° | 180.0° |
| C6 | C7 | S1 | H4 | 120.7° | 120.0° |
| C6 | C7 | S1 | H5 | 120.7° | 120.0° |
| C6 | C7 | H4 | H5 | 117.9° | 119.9° |
| C7 | C6 | C8 | H6 | 53.8° | 55.0° |
| C7 | C6 | C8 | H7 | 172.6° | 175.0° |
| C6 | C7 | S1 | H13 | 180.0° | 179.9° |
| S1 | C7 | C6 | H3 | 49.7° | 55.1° |
| S1 | C7 | H4 | H5 | 117.9° | 120.1° |
| H1 | C4 | C3 | H8 | 87.0° | 159.1° |
| H1 | C4 | C3 | H9 | 34.9° | 35.8° |
| H1 | C4 | C1 | H10 | 29.3° | 37.8° |
| H1 | C4 | C1 | H11 | 94.8° | 160.1° |
| H2 | C4 | C3 | H8 | 34.2° | 35.3° |
| H2 | C4 | C3 | H9 | 156.1° | 88.0° |
| H2 | C4 | C1 | H10 | 150.4° | 86.0° |
| H2 | C4 | C1 | H11 | 26.3° | 36.3° |
| H3 | C6 | C7 | H4 | 170.4° | 65.0° |
| H3 | C6 | C7 | H5 | 70.9° | 175.1° |
| H3 | C6 | C8 | H6 | 66.8° | 175.0° |
| H3 | C6 | C8 | H7 | 52.0° | 65.1° |
| H4 | C7 | S1 | H13 | 59.3° | 60.0° |
| H5 | C7 | S1 | H13 | 59.3° | 60.0° |
| H6 | C8 | S2 | H14 | 59.4° | 60.0° |
| H7 | C8 | S2 | H14 | 59.4° | 59.9° |
| H8 | C3 | C2 | H12 | 97.8° | 144.4° |
| H9 | C3 | C2 | H12 | 24.0° | 21.0° |
