6TE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C7 | doub | 1.33Å | 1.38Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.37Å | Aromatic |
| C4 | N2 | sing | 1.46Å | 1.45Å | |
| C4 | C3 | sing | 1.54Å | 1.56Å | |
| C4 | C5 | sing | 1.54Å | 1.55Å | |
| N2 | S1 | sing | 1.66Å | 1.64Å | |
| C7 | N1 | sing | 1.38Å | 1.39Å | |
| C7 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | S1 | sing | 1.81Å | 1.67Å | |
| C9 | N5 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.33Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C8 | N4 | doub | 1.31Å | 1.35Å | Aromatic |
| N5 | C12 | sing | 1.37Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C2 | C5 | sing | 1.54Å | 1.56Å | |
| S1 | O1 | doub | 1.42Å | 1.42Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| C10 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.38Å | Aromatic |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N3 | C8 | 117.1° | 121.0° |
| N3 | C7 | N1 | 115.0° | 120.8° |
| N3 | C7 | C10 | 120.3° | 118.3° |
| N3 | C8 | N4 | 129.4° | 122.7° |
| N3 | C8 | H15 | 115.3° | 118.6° |
| N2 | C4 | C3 | 115.1° | 113.6° |
| N2 | C4 | C5 | 117.7° | 113.6° |
| C4 | N2 | S1 | 122.2° | 120.0° |
| N2 | C4 | H2 | 111.9° | 112.8° |
| C4 | N2 | H11 | 106.2° | 120.0° |
| C3 | C4 | C5 | 89.8° | 87.0° |
| C4 | C3 | C2 | 88.8° | 87.1° |
| C3 | C4 | H2 | 110.2° | 113.6° |
| C4 | C3 | H7 | 114.4° | 113.6° |
| C4 | C3 | H8 | 114.3° | 113.6° |
| C4 | C5 | C2 | 88.7° | 87.1° |
| C5 | C4 | H2 | 110.3° | 113.7° |
| C4 | C5 | H9 | 114.4° | 113.6° |
| C4 | C5 | H10 | 114.4° | 113.6° |
| N2 | S1 | C6 | 103.8° | 104.5° |
| N2 | S1 | O1 | 109.1° | 104.3° |
| N2 | S1 | O2 | 106.2° | 104.3° |
| S1 | N2 | H11 | 106.2° | 120.0° |
| N1 | C7 | C10 | 124.7° | 120.9° |
| C7 | N1 | C1 | 118.9° | 111.0° |
| C7 | N1 | C2 | 122.0° | 111.0° |
| C7 | C10 | C9 | 115.6° | 118.7° |
| C7 | C10 | C11 | 138.1° | 135.1° |
| C6 | S1 | O1 | 107.3° | 110.5° |
| C6 | S1 | O2 | 109.0° | 110.5° |
| S1 | C6 | H12 | 109.5° | 109.5° |
| S1 | C6 | H13 | 109.5° | 109.5° |
| S1 | C6 | H14 | 109.4° | 109.5° |
| N5 | C9 | N4 | 125.6° | 134.3° |
| N5 | C9 | C10 | 108.5° | 107.2° |
| C9 | N5 | C12 | 108.0° | 110.0° |
| C9 | N5 | H3 | 126.0° | 125.0° |
| N4 | C9 | C10 | 125.9° | 118.5° |
| C9 | N4 | C8 | 111.7° | 120.7° |
| C9 | C10 | C11 | 106.2° | 106.2° |
| N4 | C8 | H15 | 115.3° | 118.7° |
| N5 | C12 | C11 | 109.3° | 109.8° |
| C12 | N5 | H3 | 126.0° | 125.0° |
| N5 | C12 | H17 | 125.4° | 125.1° |
| C1 | N1 | C2 | 119.1° | 111.0° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| N1 | C1 | H5 | 109.5° | 109.5° |
| N1 | C1 | H6 | 109.5° | 109.5° |
| N1 | C2 | C3 | 117.6° | 113.7° |
| N1 | C2 | C5 | 117.0° | 113.6° |
| N1 | C2 | H1 | 111.2° | 112.8° |
| C3 | C2 | C5 | 89.8° | 87.1° |
| C3 | C2 | H1 | 109.7° | 113.7° |
| C2 | C3 | H7 | 114.4° | 113.6° |
| C2 | C3 | H8 | 114.4° | 113.7° |
| C5 | C2 | H1 | 109.6° | 113.7° |
| C2 | C5 | H9 | 114.4° | 113.6° |
| C2 | C5 | H10 | 114.4° | 113.6° |
| O1 | S1 | O2 | 120.3° | 121.0° |
| C10 | C11 | C12 | 108.0° | 106.8° |
| C10 | C11 | H16 | 126.0° | 126.6° |
| C12 | C11 | H16 | 126.0° | 126.6° |
| C11 | C12 | H17 | 125.3° | 125.1° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H14 | 109.5° | 109.4° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.5° | 112.9° |
| H9 | C5 | H10 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C7 | N1 | C10 | 178.6° | 180.0° |
| N3 | C7 | C10 | C9 | 0.7° | 0.0° |
| C7 | N3 | C8 | N4 | 0.2° | 0.0° |
| N3 | C7 | N1 | C1 | 8.7° | 124.0° |
| N3 | C7 | N1 | C2 | 173.9° | 0.0° |
| N3 | C7 | C10 | C11 | 177.9° | 180.0° |
| C7 | N3 | C8 | H15 | 179.8° | 180.0° |
| C8 | N3 | C7 | N1 | 178.3° | 180.0° |
| C8 | N3 | C7 | C10 | 0.4° | 0.0° |
| N3 | C8 | N4 | C9 | 0.5° | 0.0° |
| N3 | C8 | N4 | H15 | 180.0° | 180.0° |
| N2 | C4 | C3 | C5 | 120.7° | 114.5° |
| N2 | C4 | C3 | H2 | 127.7° | 130.9° |
| N2 | C4 | C5 | H2 | 130.0° | 130.9° |
| C4 | N2 | S1 | H11 | 121.8° | 180.0° |
| C4 | N2 | S1 | C6 | 70.8° | 65.0° |
| N2 | C4 | C3 | C2 | 133.4° | 140.0° |
| N2 | C4 | C5 | C2 | 131.0° | 140.0° |
| C4 | N2 | S1 | O1 | 43.3° | 179.0° |
| C4 | N2 | S1 | O2 | 174.3° | 51.1° |
| N2 | C4 | C3 | H7 | 17.0° | 25.4° |
| N2 | C4 | C3 | H8 | 110.3° | 105.4° |
| N2 | C4 | C5 | H9 | 112.7° | 105.5° |
| N2 | C4 | C5 | H10 | 14.7° | 25.4° |
| C3 | C4 | C5 | H2 | 111.5° | 114.6° |
| C3 | C4 | N2 | S1 | 98.4° | 145.0° |
| C4 | C3 | C2 | N1 | 133.3° | 140.0° |
| C4 | C3 | C2 | H7 | 116.3° | 114.5° |
| C4 | C3 | C2 | H8 | 116.3° | 114.6° |
| C3 | C4 | C5 | C2 | 12.6° | 25.4° |
| C3 | C4 | N2 | H11 | 23.3° | 35.0° |
| C4 | C3 | C2 | H1 | 98.3° | 89.2° |
| C4 | C3 | H7 | H8 | 129.8° | 131.2° |
| C3 | C4 | C5 | H9 | 128.9° | 140.0° |
| C3 | C4 | C5 | H10 | 103.7° | 89.2° |
| C5 | C4 | N2 | S1 | 157.7° | 117.5° |
| C4 | C5 | C2 | N1 | 133.8° | 140.0° |
| C4 | C5 | C2 | H9 | 116.3° | 114.5° |
| C4 | C5 | C2 | H10 | 116.3° | 114.6° |
| C5 | C4 | N2 | H11 | 80.6° | 62.5° |
| C4 | C5 | C2 | H1 | 98.3° | 89.2° |
| C5 | C4 | C3 | H7 | 103.7° | 89.1° |
| C5 | C4 | C3 | H8 | 129.0° | 140.0° |
| C4 | C5 | H9 | H10 | 129.9° | 131.3° |
| N2 | S1 | C6 | O1 | 115.4° | 111.6° |
| N2 | S1 | C6 | O2 | 112.8° | 111.7° |
| N2 | S1 | O1 | O2 | 123.0° | 116.8° |
| S1 | N2 | C4 | H2 | 28.4° | 13.8° |
| N2 | S1 | C6 | H12 | 180.0° | 60.0° |
| N2 | S1 | C6 | H13 | 60.0° | 180.0° |
| N2 | S1 | C6 | H14 | 60.0° | 60.0° |
| N1 | C7 | C10 | C9 | 177.9° | 180.0° |
| C7 | N1 | C1 | C2 | 177.5° | 124.0° |
| C7 | N1 | C2 | C3 | 139.1° | 70.0° |
| C7 | N1 | C2 | C5 | 115.6° | 167.5° |
| N1 | C7 | C10 | C11 | 0.7° | 0.1° |
| C7 | N1 | C1 | H4 | 180.0° | 54.0° |
| C7 | N1 | C1 | H5 | 60.0° | 174.0° |
| C7 | N1 | C1 | H6 | 60.0° | 66.0° |
| C7 | N1 | C2 | H1 | 11.5° | 61.3° |
| C7 | C10 | C9 | N5 | 178.5° | 180.0° |
| C7 | C10 | C9 | N4 | 0.4° | 0.0° |
| C7 | C10 | C9 | C11 | 178.1° | 180.0° |
| C10 | C7 | N1 | C1 | 169.9° | 56.1° |
| C10 | C7 | N1 | C2 | 7.5° | 179.9° |
| C7 | C10 | C11 | C12 | 177.5° | 180.0° |
| C7 | C10 | C11 | H16 | 2.4° | 0.0° |
| C6 | S1 | O1 | O2 | 125.2° | 131.4° |
| C6 | S1 | N2 | H11 | 51.0° | 115.0° |
| S1 | C6 | H12 | H13 | 120.0° | 120.1° |
| S1 | C6 | H12 | H14 | 120.0° | 120.0° |
| S1 | C6 | H13 | H14 | 119.9° | 120.0° |
| N5 | C9 | N4 | C10 | 178.7° | 179.9° |
| N5 | C9 | N4 | C8 | 178.9° | 180.0° |
| C9 | N5 | C12 | H3 | 180.0° | 180.0° |
| N5 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | N5 | C12 | C11 | 0.4° | 0.0° |
| C9 | N5 | C12 | H17 | 179.6° | 180.0° |
| N4 | C9 | N5 | C12 | 178.4° | 180.0° |
| N4 | C9 | C10 | C11 | 178.5° | 180.0° |
| C9 | N4 | C8 | H15 | 179.5° | 180.0° |
| N4 | C9 | N5 | H3 | 1.6° | 0.0° |
| C10 | C9 | N4 | C8 | 0.1° | 0.0° |
| C10 | C9 | N5 | C12 | 0.5° | 0.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | N5 | H3 | 179.5° | 179.9° |
| C9 | C10 | C11 | H16 | 179.8° | 180.0° |
| N5 | C12 | C11 | C10 | 0.2° | 0.0° |
| N5 | C12 | C11 | H17 | 180.0° | 179.9° |
| N5 | C12 | C11 | H16 | 179.9° | 180.0° |
| C1 | N1 | C2 | C3 | 43.4° | 166.1° |
| C1 | N1 | C2 | C5 | 61.8° | 68.6° |
| N1 | C1 | H4 | H5 | 120.0° | 120.0° |
| N1 | C1 | H4 | H6 | 120.0° | 120.0° |
| N1 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | N1 | C2 | H1 | 171.1° | 62.7° |
| N1 | C2 | C3 | C5 | 120.7° | 114.5° |
| N1 | C2 | C3 | H1 | 128.4° | 130.8° |
| N1 | C2 | C5 | H1 | 127.9° | 130.8° |
| C2 | N1 | C1 | H4 | 2.5° | 69.9° |
| C2 | N1 | C1 | H5 | 122.5° | 50.1° |
| C2 | N1 | C1 | H6 | 117.5° | 170.0° |
| N1 | C2 | C3 | H7 | 17.0° | 25.5° |
| N1 | C2 | C3 | H8 | 110.4° | 105.5° |
| N1 | C2 | C5 | H9 | 109.9° | 105.4° |
| N1 | C2 | C5 | H10 | 17.5° | 25.4° |
| C3 | C2 | C5 | H1 | 110.9° | 114.6° |
| C2 | C3 | C4 | H2 | 99.0° | 89.2° |
| C2 | C3 | H7 | H8 | 129.8° | 131.3° |
| C3 | C2 | C5 | H9 | 128.9° | 140.0° |
| C3 | C2 | C5 | H10 | 103.7° | 89.1° |
| C2 | C5 | C4 | H2 | 99.0° | 89.1° |
| C5 | C2 | C3 | H7 | 103.7° | 89.1° |
| C5 | C2 | C3 | H8 | 128.9° | 140.0° |
| C2 | C5 | H9 | H10 | 129.8° | 131.3° |
| O1 | S1 | N2 | H11 | 165.1° | 1.0° |
| O1 | S1 | C6 | H12 | 64.6° | 51.7° |
| O1 | S1 | C6 | H13 | 55.5° | 68.3° |
| O1 | S1 | C6 | H14 | 175.4° | 171.6° |
| O2 | S1 | N2 | H11 | 63.9° | 128.9° |
| O2 | S1 | C6 | H12 | 67.2° | 171.6° |
| O2 | S1 | C6 | H13 | 172.8° | 68.4° |
| O2 | S1 | C6 | H14 | 52.8° | 51.7° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C10 | C11 | C12 | H17 | 179.8° | 179.9° |
| C11 | C12 | N5 | H3 | 179.6° | 179.9° |
| H2 | C4 | N2 | H11 | 150.2° | 166.2° |
| H2 | C4 | C3 | H7 | 144.7° | 156.2° |
| H2 | C4 | C3 | H8 | 17.4° | 25.4° |
| H2 | C4 | C5 | H9 | 17.3° | 25.4° |
| H2 | C4 | C5 | H10 | 144.7° | 156.3° |
| H12 | C6 | H13 | H14 | 120.0° | 119.9° |
| H3 | N5 | C12 | H17 | 0.4° | 0.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H1 | C2 | C3 | H7 | 145.4° | 156.3° |
| H1 | C2 | C3 | H8 | 18.0° | 25.4° |
| H1 | C2 | C5 | H9 | 18.0° | 25.4° |
| H1 | C2 | C5 | H10 | 145.4° | 156.2° |
| H16 | C11 | C12 | H17 | 0.1° | 0.1° |
