IUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O | sing | 1.43Å | 1.43Å | |
| O | C6 | sing | 1.36Å | 1.35Å | |
| N | C6 | doub | 1.32Å | 1.32Å | Aromatic |
| N | C5 | sing | 1.34Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C4 | sing | 1.75Å | 1.73Å | Aromatic |
| C5 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C10 | sing | 1.53Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.48Å | |
| C7 | CL | sing | 1.74Å | 1.72Å | |
| C7 | C1 | doub | 1.36Å | 1.39Å | Aromatic |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C2 | C1 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.45Å | 1.45Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.49Å | |
| C4 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.39Å | 1.35Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | O | C6 | 117.3° | 117.0° |
| O | C8 | H2 | 109.5° | 109.5° |
| O | C8 | H3 | 109.5° | 109.5° |
| O | C8 | H4 | 109.5° | 109.5° |
| O | C6 | N | 119.9° | 119.5° |
| O | C6 | C7 | 116.5° | 119.5° |
| C6 | N | C5 | 116.0° | 122.0° |
| N | C6 | C7 | 123.6° | 121.0° |
| N | C5 | S | 120.7° | 129.9° |
| N | C5 | C2 | 126.5° | 120.0° |
| C6 | C7 | CL | 120.8° | 120.2° |
| C6 | C7 | C1 | 120.9° | 119.5° |
| C5 | S | C4 | 90.8° | 92.5° |
| S | C5 | C2 | 112.8° | 110.1° |
| S | C4 | C9 | 117.1° | 124.5° |
| S | C4 | C3 | 113.7° | 111.0° |
| C5 | C2 | C1 | 116.7° | 118.5° |
| C5 | C2 | C3 | 111.0° | 112.3° |
| C10 | C12 | C11 | 60.1° | 60.0° |
| C12 | C10 | N1 | 118.0° | 117.5° |
| C12 | C10 | C11 | 60.0° | 60.0° |
| C12 | C10 | H10 | 115.6° | 117.5° |
| C10 | C12 | H13 | 120.0° | 117.5° |
| C10 | C12 | H14 | 120.0° | 117.5° |
| C12 | C11 | C10 | 59.9° | 60.0° |
| C12 | C11 | H11 | 120.0° | 117.4° |
| C12 | C11 | H12 | 120.0° | 117.5° |
| C11 | C12 | H13 | 120.0° | 117.5° |
| C11 | C12 | H14 | 120.0° | 117.5° |
| CL | C7 | C1 | 118.3° | 120.2° |
| C7 | C1 | C2 | 116.4° | 118.9° |
| C7 | C1 | C | 120.1° | 120.6° |
| C10 | N1 | C9 | 127.4° | 120.0° |
| N1 | C10 | C11 | 120.2° | 117.5° |
| C10 | N1 | H1 | 116.3° | 120.0° |
| N1 | C10 | H10 | 115.9° | 115.6° |
| N1 | C9 | C4 | 115.5° | 120.0° |
| N1 | C9 | O1 | 125.6° | 120.0° |
| C9 | N1 | H1 | 116.2° | 120.0° |
| C11 | C10 | H10 | 115.6° | 117.5° |
| C10 | C11 | H11 | 120.0° | 117.5° |
| C10 | C11 | H12 | 120.0° | 117.6° |
| C1 | C2 | C3 | 132.4° | 129.2° |
| C2 | C1 | C | 123.5° | 120.5° |
| C2 | C3 | C4 | 111.8° | 114.1° |
| C2 | C3 | N2 | 125.8° | 122.9° |
| C9 | C4 | C3 | 129.2° | 124.5° |
| C4 | C9 | O1 | 118.9° | 120.1° |
| C4 | C3 | N2 | 122.4° | 123.0° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C3 | N2 | H5 | 109.5° | 120.0° |
| C3 | N2 | H6 | 109.5° | 120.0° |
| H2 | C8 | H3 | 109.4° | 109.4° |
| H2 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H5 | N2 | H6 | 109.5° | 120.0° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.4° | 115.6° |
| H13 | C12 | H14 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | O | C6 | N | 14.1° | 0.0° |
| C8 | O | C6 | C7 | 165.1° | 179.9° |
| O | C8 | H2 | H3 | 120.0° | 120.0° |
| O | C8 | H2 | H4 | 120.0° | 120.1° |
| O | C8 | H3 | H4 | 120.0° | 120.0° |
| O | C6 | N | C7 | 179.2° | 180.0° |
| O | C6 | N | C5 | 178.0° | 180.0° |
| O | C6 | C7 | CL | 1.3° | 0.0° |
| O | C6 | C7 | C1 | 178.7° | 179.7° |
| C6 | O | C8 | H2 | 180.0° | 180.0° |
| C6 | O | C8 | H3 | 60.0° | 60.0° |
| C6 | O | C8 | H4 | 60.0° | 59.9° |
| C6 | N | C5 | S | 177.7° | 180.0° |
| C6 | N | C5 | C2 | 1.1° | 0.3° |
| N | C6 | C7 | CL | 179.5° | 180.0° |
| N | C6 | C7 | C1 | 0.5° | 0.2° |
| C5 | N | C6 | C7 | 1.2° | 0.1° |
| N | C5 | S | C2 | 179.0° | 179.7° |
| N | C5 | S | C4 | 178.7° | 179.9° |
| N | C5 | C2 | C1 | 0.3° | 0.2° |
| N | C5 | C2 | C3 | 179.2° | 180.0° |
| C6 | C7 | CL | C1 | 180.0° | 179.7° |
| C6 | C7 | C1 | C2 | 0.3° | 0.3° |
| C6 | C7 | C1 | C | 178.8° | 179.8° |
| S | C5 | C2 | C1 | 178.6° | 180.0° |
| S | C5 | C2 | C3 | 0.3° | 0.3° |
| C5 | S | C4 | C9 | 177.9° | 179.6° |
| C5 | S | C4 | C3 | 0.9° | 0.4° |
| C4 | S | C5 | C2 | 0.3° | 0.4° |
| S | C4 | C9 | N1 | 0.3° | 0.0° |
| S | C4 | C3 | C2 | 1.3° | 0.3° |
| S | C4 | C9 | C3 | 178.6° | 180.0° |
| S | C4 | C9 | O1 | 179.3° | 179.9° |
| S | C4 | C3 | N2 | 177.6° | 180.0° |
| C5 | C2 | C1 | C7 | 0.4° | 0.1° |
| C5 | C2 | C1 | C3 | 178.7° | 179.7° |
| C5 | C2 | C3 | C4 | 1.0° | 0.0° |
| C5 | C2 | C1 | C | 178.8° | 180.0° |
| C5 | C2 | C3 | N2 | 177.8° | 179.7° |
| C10 | C12 | C11 | H13 | 109.5° | 107.5° |
| C10 | C12 | C11 | H14 | 109.5° | 107.5° |
| C12 | C10 | N1 | C11 | 69.7° | 68.6° |
| C12 | C10 | N1 | H10 | 143.4° | 145.8° |
| C12 | C10 | N1 | C9 | 115.1° | 136.4° |
| C12 | C10 | C11 | H10 | 106.1° | 107.5° |
| C12 | C10 | N1 | H1 | 64.9° | 43.9° |
| C10 | C12 | C11 | H11 | 109.5° | 107.5° |
| C10 | C12 | C11 | H12 | 109.4° | 107.5° |
| C10 | C12 | H13 | H14 | 144.7° | 145.7° |
| C12 | C11 | H11 | H12 | 144.8° | 145.7° |
| C11 | C12 | H13 | H14 | 144.7° | 145.7° |
| CL | C7 | C1 | C2 | 179.7° | 180.0° |
| CL | C7 | C1 | C | 1.3° | 0.0° |
| C7 | C1 | C2 | C | 178.4° | 179.9° |
| C7 | C1 | C2 | C3 | 178.2° | 179.7° |
| C7 | C1 | C | H7 | 90.8° | 96.2° |
| C7 | C1 | C | H8 | 149.2° | 143.7° |
| C7 | C1 | C | H9 | 29.2° | 23.7° |
| C10 | N1 | C9 | H1 | 180.0° | 179.7° |
| N1 | C10 | C11 | H10 | 146.9° | 145.0° |
| C10 | N1 | C9 | C4 | 169.9° | 180.0° |
| C10 | N1 | C9 | O1 | 9.1° | 0.0° |
| N1 | C10 | C11 | H11 | 2.5° | 145.1° |
| N1 | C10 | C11 | H12 | 143.6° | 0.0° |
| N1 | C10 | C12 | H13 | 1.0° | 0.0° |
| N1 | C10 | C12 | H14 | 140.0° | 145.0° |
| C9 | N1 | C10 | C11 | 45.4° | 155.0° |
| N1 | C9 | C4 | O1 | 179.1° | 180.0° |
| N1 | C9 | C4 | C3 | 178.3° | 180.0° |
| C9 | N1 | C10 | H10 | 101.5° | 9.4° |
| C11 | C10 | N1 | H1 | 134.6° | 24.7° |
| C10 | C11 | H11 | H12 | 144.7° | 145.8° |
| C1 | C2 | C3 | C4 | 177.7° | 179.7° |
| C1 | C2 | C3 | N2 | 3.5° | 0.0° |
| C2 | C1 | C | H7 | 90.9° | 83.8° |
| C2 | C1 | C | H8 | 29.1° | 36.2° |
| C2 | C1 | C | H9 | 149.1° | 156.2° |
| C2 | C3 | C4 | C9 | 177.4° | 179.6° |
| C2 | C3 | C4 | N2 | 178.9° | 179.6° |
| C3 | C2 | C1 | C | 0.1° | 0.3° |
| C2 | C3 | N2 | H5 | 180.0° | 157.0° |
| C2 | C3 | N2 | H6 | 60.0° | 23.0° |
| C9 | C4 | C3 | N2 | 3.7° | 0.0° |
| C4 | C9 | N1 | H1 | 10.1° | 0.3° |
| C3 | C4 | C9 | O1 | 0.7° | 0.0° |
| C4 | C3 | N2 | H5 | 1.3° | 22.6° |
| C4 | C3 | N2 | H6 | 121.3° | 157.4° |
| C1 | C | H7 | H8 | 120.0° | 120.1° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| O1 | C9 | N1 | H1 | 170.9° | 179.7° |
| C3 | N2 | H5 | H6 | 120.0° | 180.0° |
| H1 | N1 | C10 | H10 | 78.5° | 170.4° |
| H2 | C8 | H3 | H4 | 120.0° | 120.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 144.4° | 0.1° |
| H10 | C10 | C11 | H12 | 3.4° | 145.0° |
| H10 | C10 | C12 | H13 | 144.5° | 145.1° |
| H10 | C10 | C12 | H14 | 3.5° | 0.0° |
| H11 | C11 | C12 | H13 | 0.0° | 145.0° |
| H11 | C11 | C12 | H14 | 141.0° | 0.0° |
| H12 | C11 | C12 | H13 | 141.0° | 0.0° |
| H12 | C11 | C12 | H14 | 0.1° | 145.0° |
