E1C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | C4 | sing | 1.51Å | 1.52Å | |
| O3 | C10 | doub | 1.22Å | 1.31Å | |
| C10 | O4 | sing | 1.35Å | 1.25Å | |
| C10 | C3 | sing | 1.47Å | 1.48Å | |
| C4 | C3 | doub | 1.38Å | 1.48Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.46Å | Aromatic |
| C5 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C1 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.34Å | 1.48Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.67Å | |
| C1 | C6 | sing | 1.51Å | 1.51Å | |
| O2 | S1 | doub | 1.42Å | 1.42Å | |
| N2 | S1 | sing | 1.66Å | 1.61Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C4 | 110.5° | 109.5° |
| C9 | C8 | H9 | 109.2° | 109.5° |
| C9 | C8 | H10 | 109.2° | 109.5° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H13 | 109.5° | 109.4° |
| C8 | C4 | C3 | 126.2° | 125.9° |
| C8 | C4 | N1 | 126.0° | 126.0° |
| C4 | C8 | H9 | 109.2° | 109.5° |
| C4 | C8 | H10 | 109.2° | 109.5° |
| O3 | C10 | O4 | 120.2° | 120.0° |
| O3 | C10 | C3 | 118.2° | 120.0° |
| O4 | C10 | C3 | 121.5° | 120.0° |
| C10 | O4 | H6 | 109.5° | 117.0° |
| C10 | C3 | C4 | 126.8° | 127.1° |
| C10 | C3 | C2 | 128.0° | 127.0° |
| C3 | C4 | N1 | 107.7° | 108.2° |
| C4 | C3 | C2 | 105.1° | 105.9° |
| C4 | N1 | C5 | 121.2° | 124.8° |
| C4 | N1 | C1 | 113.9° | 110.4° |
| C3 | C2 | C1 | 106.8° | 106.4° |
| C3 | C2 | S1 | 124.8° | 126.8° |
| C5 | N1 | C1 | 124.9° | 124.8° |
| N1 | C5 | H1 | 109.5° | 109.5° |
| N1 | C5 | H2 | 109.4° | 109.5° |
| N1 | C5 | H3 | 109.4° | 109.5° |
| N1 | C1 | C2 | 106.4° | 109.1° |
| N1 | C1 | C6 | 124.9° | 125.4° |
| C1 | C2 | S1 | 128.1° | 126.8° |
| C2 | C1 | C6 | 128.6° | 125.5° |
| C2 | S1 | O2 | 102.6° | 106.4° |
| C2 | S1 | N2 | 115.4° | 107.2° |
| C2 | S1 | O1 | 107.0° | 106.4° |
| C1 | C6 | C7 | 107.6° | 109.5° |
| C1 | C6 | H4 | 109.9° | 109.4° |
| C1 | C6 | H5 | 109.9° | 109.5° |
| O2 | S1 | N2 | 111.4° | 106.4° |
| O2 | S1 | O1 | 110.9° | 123.2° |
| N2 | S1 | O1 | 109.3° | 106.4° |
| S1 | N2 | H7 | 109.5° | 120.0° |
| S1 | N2 | H8 | 109.5° | 120.0° |
| C7 | C6 | H4 | 110.0° | 109.4° |
| C7 | C6 | H5 | 110.0° | 109.5° |
| C6 | C7 | H14 | 109.5° | 109.5° |
| C6 | C7 | H15 | 109.5° | 109.5° |
| C6 | C7 | H16 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.4° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.4° |
| H7 | N2 | H8 | 109.4° | 120.0° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H11 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.4° |
| H14 | C7 | H16 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C4 | H9 | 120.1° | 120.0° |
| C9 | C8 | C4 | H10 | 120.1° | 120.0° |
| C9 | C8 | C4 | C3 | 115.5° | 90.0° |
| C9 | C8 | C4 | N1 | 66.2° | 90.3° |
| C9 | C8 | H9 | H10 | 119.5° | 120.0° |
| C8 | C9 | H11 | H12 | 120.0° | 120.0° |
| C8 | C9 | H11 | H13 | 120.0° | 120.0° |
| C8 | C9 | H12 | H13 | 120.0° | 120.0° |
| C8 | C4 | C3 | C10 | 2.6° | 0.2° |
| C8 | C4 | C3 | N1 | 178.6° | 179.7° |
| C8 | C4 | C3 | C2 | 179.3° | 179.7° |
| C8 | C4 | N1 | C5 | 1.1° | 0.3° |
| C8 | C4 | N1 | C1 | 179.5° | 179.7° |
| C4 | C8 | H9 | H10 | 119.6° | 120.0° |
| C4 | C8 | C9 | H11 | 180.0° | 60.0° |
| C4 | C8 | C9 | H12 | 60.0° | 179.9° |
| C4 | C8 | C9 | H13 | 60.0° | 60.0° |
| O3 | C10 | O4 | C3 | 176.2° | 180.0° |
| O3 | C10 | C3 | C4 | 40.3° | 90.0° |
| O3 | C10 | C3 | C2 | 143.8° | 90.1° |
| O3 | C10 | O4 | H6 | 0.0° | 0.0° |
| O4 | C10 | C3 | C4 | 136.0° | 90.0° |
| O4 | C10 | C3 | C2 | 39.9° | 90.0° |
| C10 | C3 | C4 | C2 | 176.6° | 179.9° |
| C10 | C3 | C4 | N1 | 178.8° | 179.9° |
| C10 | C3 | C2 | C1 | 178.2° | 180.0° |
| C10 | C3 | C2 | S1 | 7.5° | 0.1° |
| C3 | C10 | O4 | H6 | 176.2° | 180.0° |
| C3 | C4 | N1 | C5 | 179.7° | 180.0° |
| C3 | C4 | N1 | C1 | 1.9° | 0.0° |
| C4 | C3 | C2 | C1 | 1.7° | 0.0° |
| C4 | C3 | C2 | S1 | 175.9° | 180.0° |
| C3 | C4 | C8 | H9 | 4.7° | 30.0° |
| C3 | C4 | C8 | H10 | 124.4° | 150.0° |
| N1 | C4 | C3 | C2 | 2.1° | 0.0° |
| C4 | N1 | C5 | C1 | 178.3° | 180.0° |
| C4 | N1 | C1 | C2 | 0.8° | 0.0° |
| C4 | N1 | C1 | C6 | 179.9° | 180.0° |
| C4 | N1 | C5 | H1 | 180.0° | 90.0° |
| C4 | N1 | C5 | H2 | 60.0° | 150.0° |
| C4 | N1 | C5 | H3 | 60.0° | 30.0° |
| N1 | C4 | C8 | H9 | 173.7° | 149.7° |
| N1 | C4 | C8 | H10 | 54.0° | 29.7° |
| C3 | C2 | C1 | N1 | 0.6° | 0.0° |
| C3 | C2 | C1 | S1 | 174.0° | 180.0° |
| C3 | C2 | C1 | C6 | 178.4° | 180.0° |
| C3 | C2 | S1 | O2 | 55.5° | 156.4° |
| C3 | C2 | S1 | N2 | 65.8° | 90.0° |
| C3 | C2 | S1 | O1 | 172.3° | 23.5° |
| C5 | N1 | C1 | C2 | 179.2° | 180.0° |
| C5 | N1 | C1 | C6 | 1.7° | 0.0° |
| N1 | C5 | H1 | H2 | 120.0° | 120.0° |
| N1 | C5 | H1 | H3 | 120.0° | 120.0° |
| N1 | C5 | H2 | H3 | 120.0° | 120.1° |
| N1 | C1 | C2 | C6 | 179.0° | 180.0° |
| N1 | C1 | C2 | S1 | 174.7° | 180.0° |
| N1 | C1 | C6 | C7 | 91.5° | 90.1° |
| C1 | N1 | C5 | H1 | 1.7° | 90.0° |
| C1 | N1 | C5 | H2 | 121.7° | 30.0° |
| C1 | N1 | C5 | H3 | 118.3° | 150.0° |
| N1 | C1 | C6 | H4 | 28.3° | 150.0° |
| N1 | C1 | C6 | H5 | 148.8° | 30.0° |
| C1 | C2 | S1 | O2 | 117.6° | 23.5° |
| C1 | C2 | S1 | N2 | 121.1° | 90.0° |
| C1 | C2 | S1 | O1 | 0.8° | 156.4° |
| C2 | C1 | C6 | C7 | 87.4° | 89.9° |
| C2 | C1 | C6 | H4 | 152.9° | 30.0° |
| C2 | C1 | C6 | H5 | 32.3° | 150.0° |
| S1 | C2 | C1 | C6 | 4.4° | 0.0° |
| C2 | S1 | O2 | N2 | 124.0° | 114.1° |
| C2 | S1 | O2 | O1 | 114.0° | 122.9° |
| C2 | S1 | N2 | O1 | 120.7° | 113.5° |
| C2 | S1 | N2 | H7 | 180.0° | 150.0° |
| C2 | S1 | N2 | H8 | 60.0° | 30.0° |
| C1 | C6 | C7 | H4 | 119.7° | 119.9° |
| C1 | C6 | C7 | H5 | 119.7° | 120.1° |
| C1 | C6 | H4 | H5 | 120.9° | 120.0° |
| C1 | C6 | C7 | H14 | 180.0° | 60.0° |
| C1 | C6 | C7 | H15 | 60.0° | 59.9° |
| C1 | C6 | C7 | H16 | 60.0° | 180.0° |
| O2 | S1 | N2 | O1 | 122.9° | 133.0° |
| O2 | S1 | N2 | H7 | 63.6° | 96.5° |
| O2 | S1 | N2 | H8 | 176.4° | 83.5° |
| S1 | N2 | H7 | H8 | 120.0° | 179.9° |
| O1 | S1 | N2 | H7 | 59.3° | 36.5° |
| O1 | S1 | N2 | H8 | 60.6° | 143.6° |
| C7 | C6 | H4 | H5 | 120.9° | 120.0° |
| C6 | C7 | H14 | H15 | 120.0° | 120.0° |
| C6 | C7 | H14 | H16 | 120.0° | 120.0° |
| C6 | C7 | H15 | H16 | 120.0° | 120.1° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | C7 | H14 | 60.3° | 180.0° |
| H4 | C6 | C7 | H15 | 179.7° | 60.1° |
| H4 | C6 | C7 | H16 | 59.7° | 60.0° |
| H5 | C6 | C7 | H14 | 60.3° | 60.1° |
| H5 | C6 | C7 | H15 | 59.7° | 180.0° |
| H5 | C6 | C7 | H16 | 179.7° | 59.9° |
| H9 | C8 | C9 | H11 | 59.8° | 60.0° |
| H9 | C8 | C9 | H12 | 60.1° | 60.0° |
| H9 | C8 | C9 | H13 | 179.9° | 180.0° |
| H10 | C8 | C9 | H11 | 59.9° | 180.0° |
| H10 | C8 | C9 | H12 | 179.9° | 60.0° |
| H10 | C8 | C9 | H13 | 60.1° | 60.0° |
| H11 | C9 | H12 | H13 | 120.0° | 120.0° |
| H14 | C7 | H15 | H16 | 120.0° | 120.0° |
