9TE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C15 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.38Å | |
| O1 | C8 | sing | 1.36Å | 1.37Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | N2 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| O2 | C6 | sing | 1.36Å | 1.38Å | |
| O2 | C7 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | N2 | sing | 1.39Å | 1.43Å | |
| C11 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| N2 | C14 | sing | 1.46Å | 1.47Å | |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | S1 | sing | 1.77Å | 1.78Å | |
| C14 | N1 | sing | 1.48Å | 1.45Å | |
| O3 | S1 | doub | 1.42Å | 1.47Å | |
| S1 | N1 | sing | 1.67Å | 1.69Å | |
| S1 | O4 | doub | 1.42Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C8 | 120.5° | 120.3° |
| C13 | C12 | C11 | 121.8° | 120.6° |
| C13 | C12 | H8 | 119.1° | 119.7° |
| C12 | C13 | H9 | 119.7° | 119.9° |
| C13 | C8 | O1 | 120.4° | 120.2° |
| C13 | C8 | C9 | 119.2° | 119.5° |
| C8 | C13 | H9 | 119.8° | 119.8° |
| C15 | C17 | C16 | 60.0° | 60.0° |
| C17 | C15 | C16 | 59.8° | 60.0° |
| C17 | C15 | N2 | 119.9° | 117.5° |
| C17 | C15 | H12 | 114.8° | 117.5° |
| C15 | C17 | H15 | 120.0° | 117.5° |
| C15 | C17 | H16 | 120.0° | 117.5° |
| C17 | C16 | C15 | 60.1° | 60.0° |
| C17 | C16 | H13 | 120.0° | 117.5° |
| C17 | C16 | H14 | 120.0° | 117.6° |
| C16 | C17 | H15 | 120.0° | 117.4° |
| C16 | C17 | H16 | 120.0° | 117.5° |
| C12 | C11 | N2 | 120.1° | 117.5° |
| C12 | C11 | C10 | 116.3° | 118.5° |
| C11 | C12 | H8 | 119.1° | 119.7° |
| C2 | O1 | C8 | 120.3° | 118.0° |
| O1 | C2 | C1 | 117.1° | 120.0° |
| O1 | C2 | C3 | 124.4° | 120.0° |
| O1 | C8 | C9 | 120.4° | 120.3° |
| C16 | C15 | N2 | 120.4° | 117.5° |
| C16 | C15 | H12 | 114.8° | 117.5° |
| C15 | C16 | H13 | 120.0° | 117.4° |
| C15 | C16 | H14 | 120.0° | 117.5° |
| C15 | N2 | C11 | 118.8° | 111.0° |
| C15 | N2 | C14 | 117.5° | 111.0° |
| N2 | C15 | H12 | 115.7° | 115.5° |
| C2 | C1 | C6 | 122.0° | 119.9° |
| C1 | C2 | C3 | 118.5° | 119.9° |
| C2 | C1 | H1 | 119.0° | 120.1° |
| C1 | C6 | O2 | 116.5° | 120.1° |
| C1 | C6 | C5 | 118.7° | 119.9° |
| C6 | C1 | H1 | 119.0° | 120.0° |
| C6 | O2 | C7 | 118.8° | 117.0° |
| O2 | C6 | C5 | 124.8° | 120.0° |
| O2 | C7 | H4 | 109.5° | 109.4° |
| O2 | C7 | H5 | 109.5° | 109.5° |
| O2 | C7 | H6 | 109.4° | 109.5° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H2 | 119.9° | 120.0° |
| C6 | C5 | C4 | 120.1° | 120.0° |
| C6 | C5 | H3 | 119.9° | 119.9° |
| C8 | C9 | C10 | 120.2° | 120.1° |
| C8 | C9 | H7 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C4 | C3 | H2 | 119.9° | 120.0° |
| C3 | C4 | H17 | 119.7° | 119.9° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C5 | C4 | H17 | 119.7° | 119.9° |
| N2 | C11 | C10 | 123.6° | 124.0° |
| C11 | N2 | C14 | 121.1° | 117.1° |
| C11 | C10 | C9 | 122.1° | 121.0° |
| C11 | C10 | S1 | 120.7° | 119.6° |
| N2 | C14 | N1 | 107.8° | 109.3° |
| N2 | C14 | H10 | 109.9° | 109.5° |
| N2 | C14 | H11 | 109.9° | 109.5° |
| C9 | C10 | S1 | 117.2° | 119.4° |
| C10 | C9 | H7 | 119.9° | 119.9° |
| C10 | S1 | O3 | 109.8° | 106.9° |
| C10 | S1 | N1 | 97.8° | 103.9° |
| C10 | S1 | O4 | 111.1° | 107.0° |
| C14 | N1 | S1 | 119.7° | 114.6° |
| N1 | C14 | H10 | 109.9° | 109.5° |
| N1 | C14 | H11 | 109.9° | 109.5° |
| C14 | N1 | H18 | 106.8° | 122.7° |
| O3 | S1 | N1 | 107.0° | 106.9° |
| O3 | S1 | O4 | 120.6° | 123.6° |
| N1 | S1 | O4 | 108.1° | 106.9° |
| S1 | N1 | H18 | 106.9° | 122.7° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H4 | C7 | H6 | 109.4° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.4° | 115.5° |
| H15 | C17 | H16 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C8 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C12 | C13 | C8 | O1 | 179.9° | 179.1° |
| C12 | C13 | C8 | C9 | 0.1° | 0.7° |
| C13 | C12 | C11 | N2 | 179.6° | 178.1° |
| C13 | C12 | C11 | C10 | 0.1° | 0.9° |
| C8 | C13 | C12 | C11 | 0.0° | 0.1° |
| C13 | C8 | O1 | C2 | 82.4° | 5.9° |
| C13 | C8 | O1 | C9 | 179.9° | 179.7° |
| C13 | C8 | C9 | C10 | 0.2° | 0.3° |
| C13 | C8 | C9 | H7 | 179.8° | 179.7° |
| C8 | C13 | C12 | H8 | 180.0° | 179.9° |
| C15 | C17 | C16 | H15 | 109.5° | 107.5° |
| C15 | C17 | C16 | H16 | 109.5° | 107.5° |
| C17 | C15 | C16 | N2 | 109.1° | 107.5° |
| C17 | C15 | C16 | H12 | 105.4° | 107.5° |
| C17 | C15 | N2 | H12 | 144.4° | 145.6° |
| C17 | C15 | N2 | C11 | 76.3° | 111.3° |
| C17 | C15 | N2 | C14 | 121.8° | 116.6° |
| C15 | C17 | C16 | H13 | 109.5° | 107.4° |
| C15 | C17 | C16 | H14 | 109.5° | 107.5° |
| C15 | C17 | H15 | H16 | 144.7° | 145.8° |
| C17 | C16 | H13 | H14 | 144.7° | 145.8° |
| C16 | C17 | H15 | H16 | 144.7° | 145.6° |
| C12 | C11 | N2 | C15 | 7.5° | 23.2° |
| C12 | C11 | N2 | C10 | 179.5° | 179.0° |
| C12 | C11 | N2 | C14 | 168.8° | 152.1° |
| C12 | C11 | C10 | C9 | 0.2° | 1.3° |
| C12 | C11 | C10 | S1 | 180.0° | 178.2° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| O1 | C2 | C1 | C3 | 179.7° | 179.9° |
| O1 | C2 | C1 | C6 | 180.0° | 180.0° |
| C2 | O1 | C8 | C9 | 97.6° | 173.9° |
| O1 | C2 | C3 | C4 | 179.8° | 179.9° |
| O1 | C2 | C1 | H1 | 0.1° | 0.4° |
| O1 | C2 | C3 | H2 | 0.2° | 0.0° |
| C8 | O1 | C2 | C1 | 168.1° | 112.5° |
| C8 | O1 | C2 | C3 | 12.2° | 67.4° |
| O1 | C8 | C9 | C10 | 179.7° | 179.4° |
| O1 | C8 | C9 | H7 | 0.3° | 0.6° |
| O1 | C8 | C13 | H9 | 0.2° | 1.0° |
| C16 | C15 | N2 | H12 | 145.2° | 145.7° |
| C16 | C15 | N2 | C11 | 146.7° | 180.0° |
| C16 | C15 | N2 | C14 | 51.3° | 48.0° |
| C15 | C16 | H13 | H14 | 144.7° | 145.6° |
| C15 | N2 | C11 | C14 | 161.3° | 128.9° |
| C15 | N2 | C11 | C10 | 173.0° | 157.8° |
| C15 | N2 | C14 | N1 | 157.1° | 172.1° |
| C15 | N2 | C14 | H10 | 37.3° | 68.0° |
| C15 | N2 | C14 | H11 | 83.2° | 52.1° |
| N2 | C15 | C16 | H13 | 0.4° | 145.0° |
| N2 | C15 | C16 | H14 | 141.3° | 0.1° |
| N2 | C15 | C17 | H15 | 0.4° | 0.1° |
| N2 | C15 | C17 | H16 | 140.6° | 145.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | O2 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 179.9° |
| C1 | C6 | O2 | C5 | 179.8° | 180.0° |
| C1 | C6 | O2 | C7 | 161.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| O2 | C6 | C5 | C4 | 179.8° | 180.0° |
| O2 | C6 | C1 | H1 | 0.0° | 0.3° |
| O2 | C6 | C5 | H3 | 0.2° | 0.0° |
| C6 | O2 | C7 | H4 | 180.0° | 180.0° |
| C6 | O2 | C7 | H5 | 60.0° | 60.0° |
| C6 | O2 | C7 | H6 | 60.0° | 60.0° |
| C7 | O2 | C6 | C5 | 19.2° | 0.0° |
| O2 | C7 | H4 | H5 | 120.0° | 120.0° |
| O2 | C7 | H4 | H6 | 120.0° | 120.0° |
| O2 | C7 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H17 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C6 | C5 | C4 | H17 | 179.9° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.7° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | S1 | 180.0° | 178.7° |
| C9 | C8 | C13 | H9 | 179.9° | 179.3° |
| C3 | C4 | C5 | H17 | 180.0° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C5 | C4 | C3 | H2 | 179.9° | 179.9° |
| N2 | C11 | C10 | C9 | 179.7° | 177.7° |
| N2 | C11 | C10 | S1 | 0.5° | 2.9° |
| C11 | N2 | C14 | N1 | 41.4° | 59.1° |
| N2 | C11 | C12 | H8 | 0.3° | 1.8° |
| C11 | N2 | C14 | H10 | 161.2° | 60.9° |
| C11 | N2 | C14 | H11 | 78.3° | 179.0° |
| C11 | N2 | C15 | H12 | 68.1° | 34.3° |
| C10 | C11 | N2 | C14 | 11.7° | 29.0° |
| C11 | C10 | C9 | S1 | 179.8° | 179.4° |
| C11 | C10 | S1 | O3 | 94.8° | 106.3° |
| C11 | C10 | S1 | N1 | 16.5° | 6.6° |
| C11 | C10 | S1 | O4 | 129.3° | 119.5° |
| C11 | C10 | C9 | H7 | 179.7° | 179.3° |
| C10 | C11 | C12 | H8 | 179.9° | 179.2° |
| N2 | C14 | N1 | H10 | 119.7° | 119.9° |
| N2 | C14 | N1 | H11 | 119.8° | 120.0° |
| N2 | C14 | N1 | S1 | 66.0° | 63.4° |
| N2 | C14 | H10 | H11 | 120.8° | 120.1° |
| C14 | N2 | C15 | H12 | 93.9° | 97.8° |
| N2 | C14 | N1 | H18 | 55.5° | 116.7° |
| C9 | C10 | S1 | O3 | 85.0° | 73.2° |
| C9 | C10 | S1 | N1 | 163.8° | 174.0° |
| C9 | C10 | S1 | O4 | 50.9° | 61.1° |
| C10 | S1 | N1 | C14 | 51.2° | 36.5° |
| C10 | S1 | O3 | N1 | 105.1° | 110.8° |
| C10 | S1 | O3 | O4 | 131.0° | 124.6° |
| C10 | S1 | N1 | O4 | 115.2° | 112.9° |
| S1 | C10 | C9 | H7 | 0.0° | 1.2° |
| C10 | S1 | N1 | H18 | 70.3° | 143.6° |
| C14 | N1 | S1 | O3 | 62.3° | 76.4° |
| C14 | N1 | S1 | H18 | 121.4° | 180.0° |
| C14 | N1 | S1 | O4 | 166.4° | 149.4° |
| N1 | C14 | H10 | H11 | 120.7° | 120.1° |
| O3 | S1 | N1 | O4 | 131.3° | 134.2° |
| O3 | S1 | N1 | H18 | 176.2° | 103.6° |
| S1 | N1 | C14 | H10 | 174.3° | 56.5° |
| S1 | N1 | C14 | H11 | 53.8° | 176.7° |
| O4 | S1 | N1 | H18 | 45.0° | 30.6° |
| H2 | C3 | C4 | H17 | 0.1° | 0.1° |
| H3 | C5 | C4 | H17 | 0.1° | 0.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H8 | C12 | C13 | H9 | 0.1° | 0.2° |
| H10 | C14 | N1 | H18 | 64.3° | 123.4° |
| H11 | C14 | N1 | H18 | 175.2° | 3.3° |
| H12 | C15 | C16 | H13 | 145.1° | 0.1° |
| H12 | C15 | C16 | H14 | 4.1° | 145.0° |
| H12 | C15 | C17 | H15 | 145.1° | 145.0° |
| H12 | C15 | C17 | H16 | 4.1° | 0.1° |
| H13 | C16 | C17 | H15 | 0.0° | 145.1° |
| H13 | C16 | C17 | H16 | 141.0° | 0.1° |
| H14 | C16 | C17 | H15 | 141.0° | 0.0° |
| H14 | C16 | C17 | H16 | 0.0° | 145.0° |
