L9T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.35Å | 1.35Å | Aromatic |
| C14 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | sing | 1.41Å | 1.45Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C15 | sing | 1.46Å | 1.45Å | |
| N2 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| C1 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.37Å | |
| C8 | O2 | sing | 1.37Å | 1.38Å | |
| C8 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.74Å | Aromatic |
| O2 | C9 | sing | 1.44Å | 1.43Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| N | C2 | doub | 1.30Å | 1.29Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.34Å | |
| C2 | S | sing | 1.71Å | 1.74Å | Aromatic |
| C10 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O1 | sing | 1.36Å | 1.38Å | |
| N1 | C3 | sing | 1.46Å | 1.45Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C9 | O1 | sing | 1.44Å | 1.43Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | N2 | 106.4° | 108.0° |
| C14 | C13 | C12 | 105.3° | 107.8° |
| C14 | C13 | H6 | 127.3° | 126.1° |
| C13 | C14 | H7 | 126.8° | 126.0° |
| C14 | N2 | C15 | 127.3° | 125.9° |
| C14 | N2 | N3 | 113.3° | 108.2° |
| N2 | C14 | H7 | 126.8° | 126.0° |
| C | C1 | C11 | 128.2° | 122.8° |
| C | C1 | N | 113.7° | 122.8° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C | H13 | 109.5° | 109.5° |
| C13 | C12 | N3 | 109.4° | 107.9° |
| C13 | C12 | C11 | 124.5° | 126.1° |
| C12 | C13 | H6 | 127.3° | 126.1° |
| C6 | C7 | C8 | 117.9° | 120.0° |
| C7 | C6 | C5 | 120.2° | 120.2° |
| C6 | C7 | H3 | 121.1° | 120.0° |
| C7 | C6 | H16 | 119.9° | 119.9° |
| C7 | C8 | O2 | 128.4° | 131.5° |
| C7 | C8 | C10 | 122.0° | 119.9° |
| C8 | C7 | H3 | 121.0° | 120.0° |
| C6 | C5 | C4 | 120.6° | 120.1° |
| C6 | C5 | H15 | 119.7° | 120.0° |
| C5 | C6 | H16 | 119.9° | 119.9° |
| C15 | N2 | N3 | 119.1° | 125.9° |
| N2 | C15 | H8 | 109.5° | 109.5° |
| N2 | C15 | H9 | 109.4° | 109.5° |
| N2 | C15 | H10 | 109.5° | 109.5° |
| N2 | N3 | C12 | 103.8° | 108.1° |
| C11 | C1 | N | 114.8° | 114.3° |
| C1 | C11 | C12 | 112.5° | 126.0° |
| C1 | C11 | S | 108.8° | 108.0° |
| C1 | N | C2 | 110.8° | 117.0° |
| N3 | C12 | C11 | 121.8° | 126.1° |
| C12 | C11 | S | 136.8° | 126.0° |
| O2 | C8 | C10 | 109.5° | 108.6° |
| C8 | O2 | C9 | 106.0° | 105.5° |
| C8 | C10 | C4 | 119.3° | 119.8° |
| C8 | C10 | O1 | 110.6° | 108.7° |
| C11 | S | C2 | 88.3° | 90.4° |
| O2 | C9 | O1 | 108.4° | 103.7° |
| O2 | C9 | H4 | 109.7° | 110.6° |
| O2 | C9 | H5 | 109.8° | 110.7° |
| C5 | C4 | C10 | 117.4° | 120.0° |
| C5 | C4 | C3 | 122.7° | 120.0° |
| C4 | C5 | H15 | 119.7° | 119.9° |
| N | C2 | N1 | 121.6° | 124.9° |
| N | C2 | S | 114.4° | 110.3° |
| N1 | C2 | S | 122.5° | 124.8° |
| C2 | N1 | C3 | 128.0° | 119.9° |
| C2 | N1 | H14 | 104.7° | 120.0° |
| C4 | C10 | O1 | 128.1° | 131.6° |
| C10 | C4 | C3 | 111.6° | 119.9° |
| C10 | O1 | C9 | 105.2° | 105.5° |
| N1 | C3 | C4 | 102.0° | 109.4° |
| N1 | C3 | H1 | 111.3° | 109.5° |
| N1 | C3 | H2 | 111.3° | 109.4° |
| C3 | N1 | H14 | 104.7° | 120.0° |
| C4 | C3 | H1 | 111.3° | 109.5° |
| C4 | C3 | H2 | 111.3° | 109.4° |
| O1 | C9 | H4 | 109.7° | 110.6° |
| O1 | C9 | H5 | 109.7° | 110.5° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 110.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H8 | C15 | H10 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H11 | C | H12 | 109.4° | 109.4° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | N2 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C14 | N2 | C15 | 178.5° | 179.9° |
| C13 | C14 | N2 | N3 | 7.6° | 0.0° |
| C14 | C13 | C12 | N3 | 8.8° | 0.0° |
| C14 | C13 | C12 | C11 | 165.8° | 179.8° |
| N2 | C14 | C13 | C12 | 0.8° | 0.0° |
| C14 | N2 | C15 | N3 | 173.6° | 179.9° |
| C14 | N2 | N3 | C12 | 12.9° | 0.0° |
| N2 | C14 | C13 | H6 | 179.2° | 180.0° |
| C14 | N2 | C15 | H8 | 173.7° | 90.0° |
| C14 | N2 | C15 | H9 | 66.3° | 150.0° |
| C14 | N2 | C15 | H10 | 53.7° | 30.0° |
| C | C1 | C11 | N | 158.3° | 179.7° |
| C | C1 | C11 | C12 | 4.1° | 0.3° |
| C | C1 | C11 | S | 171.0° | 179.7° |
| C | C1 | N | C2 | 179.5° | 179.7° |
| C1 | C | H11 | H12 | 120.0° | 119.9° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C13 | C12 | N3 | N2 | 12.8° | 0.0° |
| C13 | C12 | C11 | C1 | 11.7° | 179.7° |
| C13 | C12 | N3 | C11 | 157.7° | 179.7° |
| C13 | C12 | C11 | S | 173.6° | 0.3° |
| C12 | C13 | C14 | H7 | 179.2° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.8° |
| C7 | C6 | C5 | H16 | 180.0° | 180.0° |
| C6 | C7 | C8 | O2 | 177.9° | 179.9° |
| C6 | C7 | C8 | C10 | 1.8° | 0.1° |
| C7 | C6 | C5 | C4 | 4.8° | 0.0° |
| C7 | C6 | C5 | H15 | 175.2° | 180.0° |
| C8 | C7 | C6 | C5 | 2.1° | 0.0° |
| C7 | C8 | O2 | C10 | 176.5° | 179.9° |
| C7 | C8 | O2 | C9 | 178.6° | 162.7° |
| C7 | C8 | C10 | C4 | 12.6° | 0.1° |
| C7 | C8 | C10 | O1 | 177.9° | 180.0° |
| C8 | C7 | C6 | H16 | 177.9° | 180.0° |
| C6 | C5 | C4 | H15 | 180.0° | 179.9° |
| C6 | C5 | C4 | C10 | 15.3° | 0.0° |
| C6 | C5 | C4 | C3 | 160.8° | 180.0° |
| C5 | C6 | C7 | H3 | 177.9° | 179.7° |
| C15 | N2 | N3 | C12 | 172.6° | 179.9° |
| C15 | N2 | C14 | H7 | 1.5° | 0.0° |
| N2 | C15 | H8 | H9 | 120.0° | 120.0° |
| N2 | C15 | H8 | H10 | 120.0° | 120.0° |
| N2 | C15 | H9 | H10 | 120.0° | 120.0° |
| N2 | N3 | C12 | C11 | 170.5° | 179.8° |
| N3 | N2 | C14 | H7 | 172.4° | 180.0° |
| N3 | N2 | C15 | H8 | 0.0° | 89.9° |
| N3 | N2 | C15 | H9 | 120.0° | 30.1° |
| N3 | N2 | C15 | H10 | 120.0° | 150.1° |
| C1 | C11 | C12 | N3 | 166.0° | 0.0° |
| C1 | C11 | C12 | S | 161.8° | 180.0° |
| C11 | C1 | N | C2 | 19.0° | 0.1° |
| C1 | C11 | S | C2 | 2.8° | 0.0° |
| C11 | C1 | C | H11 | 158.5° | 90.1° |
| C11 | C1 | C | H12 | 81.5° | 150.0° |
| C11 | C1 | C | H13 | 38.5° | 29.9° |
| N | C1 | C11 | C12 | 154.2° | 180.0° |
| N | C1 | C11 | S | 12.8° | 0.0° |
| C1 | N | C2 | N1 | 149.9° | 180.0° |
| C1 | N | C2 | S | 16.4° | 0.0° |
| N | C1 | C | H11 | 0.0° | 90.3° |
| N | C1 | C | H12 | 120.0° | 29.6° |
| N | C1 | C | H13 | 120.0° | 149.7° |
| N3 | C12 | C11 | S | 32.1° | 180.0° |
| N3 | C12 | C13 | H6 | 171.2° | 180.0° |
| C12 | C11 | S | C2 | 159.4° | 180.0° |
| C11 | C12 | C13 | H6 | 14.2° | 0.3° |
| O2 | C8 | C10 | C4 | 170.6° | 180.0° |
| O2 | C8 | C10 | O1 | 5.3° | 0.1° |
| C8 | O2 | C9 | O1 | 1.7° | 27.1° |
| O2 | C8 | C7 | H3 | 2.1° | 0.3° |
| C8 | O2 | C9 | H4 | 118.1° | 91.5° |
| C8 | O2 | C9 | H5 | 121.5° | 145.7° |
| C10 | C8 | O2 | C9 | 2.1° | 17.2° |
| C8 | C10 | C4 | C5 | 19.0° | 0.0° |
| C8 | C10 | C4 | O1 | 162.4° | 179.9° |
| C8 | C10 | C4 | C3 | 168.1° | 180.0° |
| C8 | C10 | O1 | C9 | 6.1° | 17.3° |
| C10 | C8 | C7 | H3 | 178.2° | 179.8° |
| C11 | S | C2 | N | 7.9° | 0.0° |
| C11 | S | C2 | N1 | 158.3° | 180.0° |
| O2 | C9 | O1 | C10 | 4.7° | 27.1° |
| O2 | C9 | O1 | H4 | 119.8° | 118.6° |
| O2 | C9 | O1 | H5 | 119.8° | 118.7° |
| O2 | C9 | H4 | H5 | 120.5° | 122.9° |
| C5 | C4 | C10 | C3 | 149.2° | 180.0° |
| C5 | C4 | C10 | O1 | 178.6° | 180.0° |
| C5 | C4 | C3 | N1 | 50.1° | 100.0° |
| C5 | C4 | C3 | H1 | 68.6° | 140.0° |
| C5 | C4 | C3 | H2 | 168.9° | 19.9° |
| C4 | C5 | C6 | H16 | 175.2° | 179.9° |
| N | C2 | N1 | S | 165.1° | 180.0° |
| N | C2 | N1 | C3 | 152.5° | 0.0° |
| N | C2 | N1 | H14 | 85.0° | 180.0° |
| C2 | N1 | C3 | H14 | 122.5° | 180.0° |
| C2 | N1 | C3 | C4 | 130.4° | 180.0° |
| C2 | N1 | C3 | H1 | 110.8° | 60.0° |
| C2 | N1 | C3 | H2 | 11.6° | 60.1° |
| S | C2 | N1 | C3 | 42.4° | 180.0° |
| S | C2 | N1 | H14 | 80.1° | 0.0° |
| C10 | C4 | C3 | N1 | 97.2° | 80.0° |
| C4 | C10 | O1 | C9 | 169.8° | 162.7° |
| C10 | C4 | C3 | H1 | 144.1° | 40.0° |
| C10 | C4 | C3 | H2 | 21.6° | 160.0° |
| C10 | C4 | C5 | H15 | 164.8° | 180.0° |
| O1 | C10 | C4 | C3 | 29.4° | 0.0° |
| C10 | O1 | C9 | H4 | 115.1° | 91.4° |
| C10 | O1 | C9 | H5 | 124.6° | 145.8° |
| N1 | C3 | C4 | H1 | 118.8° | 120.0° |
| N1 | C3 | C4 | H2 | 118.8° | 119.9° |
| N1 | C3 | H1 | H2 | 123.5° | 120.0° |
| C4 | C3 | H1 | H2 | 123.5° | 120.0° |
| C4 | C3 | N1 | H14 | 7.9° | 0.0° |
| C3 | C4 | C5 | H15 | 19.2° | 0.0° |
| O1 | C9 | H4 | H5 | 120.5° | 122.7° |
| H1 | C3 | N1 | H14 | 126.7° | 120.0° |
| H2 | C3 | N1 | H14 | 110.8° | 119.9° |
| H3 | C7 | C6 | H16 | 2.1° | 0.3° |
| H6 | C13 | C14 | H7 | 0.8° | 0.1° |
| H8 | C15 | H9 | H10 | 120.0° | 120.0° |
| H11 | C | H12 | H13 | 120.0° | 120.1° |
| H15 | C5 | C6 | H16 | 4.8° | 0.0° |
