9TC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C6 | sing | 1.38Å | 1.38Å | |
| C6 | N5 | doub | 1.33Å | 1.39Å | Aromatic |
| C6 | N4 | sing | 1.33Å | 1.39Å | Aromatic |
| N5 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.47Å | |
| C10 | O1 | doub | 1.22Å | 1.23Å | |
| C10 | N6 | sing | 1.35Å | 1.39Å | |
| C14 | N6 | sing | 1.48Å | 1.47Å | |
| C14 | C13 | sing | 1.54Å | 1.55Å | |
| C16 | O2 | sing | 1.43Å | 1.40Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| N6 | C11 | sing | 1.48Å | 1.48Å | |
| O2 | C17 | sing | 1.43Å | 1.40Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C18 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.54Å | 1.54Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C2 | 121.8° | 120.0° |
| C1 | N2 | C4 | 116.4° | 120.0° |
| N2 | C1 | H1 | 119.1° | 120.0° |
| C1 | C2 | N1 | 122.1° | 120.0° |
| C2 | C1 | H1 | 119.1° | 120.0° |
| C1 | C2 | H2 | 119.0° | 120.0° |
| N2 | C4 | C3 | 121.8° | 120.0° |
| N2 | C4 | H3 | 119.1° | 120.0° |
| C2 | N1 | C3 | 116.1° | 120.0° |
| N1 | C2 | H2 | 119.0° | 120.0° |
| C4 | C3 | N1 | 121.8° | 120.0° |
| C4 | C3 | C5 | 120.6° | 120.0° |
| C3 | C4 | H3 | 119.1° | 120.0° |
| N1 | C3 | C5 | 117.5° | 120.0° |
| C3 | C5 | N3 | 113.2° | 109.4° |
| C3 | C5 | H5 | 108.5° | 109.5° |
| C3 | C5 | H4 | 108.5° | 109.5° |
| C5 | N3 | C6 | 120.1° | 120.0° |
| C5 | N3 | H6 | 106.8° | 120.0° |
| N3 | C5 | H5 | 108.5° | 109.5° |
| N3 | C5 | H4 | 108.5° | 109.5° |
| N3 | C6 | N5 | 118.5° | 119.0° |
| N3 | C6 | N4 | 116.0° | 119.1° |
| C6 | N3 | H6 | 106.7° | 120.0° |
| N5 | C6 | N4 | 125.4° | 121.9° |
| C6 | N5 | C9 | 115.2° | 120.9° |
| C6 | N4 | C7 | 115.6° | 120.9° |
| N5 | C9 | C8 | 123.8° | 119.0° |
| N5 | C9 | H8 | 118.1° | 120.5° |
| N4 | C7 | C8 | 123.6° | 119.1° |
| N4 | C7 | H7 | 118.2° | 120.5° |
| C9 | C8 | C7 | 116.4° | 118.2° |
| C9 | C8 | C10 | 117.9° | 120.9° |
| C8 | C9 | H8 | 118.1° | 120.5° |
| C7 | C8 | C10 | 125.6° | 120.9° |
| C8 | C7 | H7 | 118.2° | 120.4° |
| C8 | C10 | O1 | 121.1° | 120.0° |
| C8 | C10 | N6 | 120.5° | 120.0° |
| O1 | C10 | N6 | 118.4° | 120.0° |
| C10 | N6 | C14 | 127.0° | 127.8° |
| C10 | N6 | C11 | 119.7° | 127.8° |
| N6 | C14 | C13 | 105.6° | 104.5° |
| C14 | N6 | C11 | 111.8° | 104.4° |
| N6 | C14 | H14 | 110.5° | 110.4° |
| N6 | C14 | H13 | 110.4° | 110.5° |
| C14 | C13 | C15 | 110.9° | 110.2° |
| C14 | C13 | C18 | 112.2° | 110.2° |
| C14 | C13 | C12 | 104.3° | 105.5° |
| C13 | C14 | H14 | 110.4° | 110.4° |
| C13 | C14 | H13 | 110.4° | 110.5° |
| O2 | C16 | C15 | 111.1° | 109.3° |
| C16 | O2 | C17 | 113.1° | 114.2° |
| O2 | C16 | H17 | 109.1° | 109.5° |
| O2 | C16 | H18 | 109.1° | 109.5° |
| C16 | C15 | C13 | 110.9° | 109.2° |
| C15 | C16 | H17 | 109.0° | 109.5° |
| C15 | C16 | H18 | 109.1° | 109.5° |
| C16 | C15 | H15 | 109.1° | 109.5° |
| C16 | C15 | H16 | 109.1° | 109.6° |
| N6 | C11 | C12 | 104.1° | 104.7° |
| N6 | C11 | H10 | 110.8° | 110.4° |
| N6 | C11 | H9 | 110.8° | 110.4° |
| O2 | C17 | C18 | 111.0° | 109.3° |
| O2 | C17 | H20 | 109.1° | 109.5° |
| O2 | C17 | H19 | 109.1° | 109.5° |
| C17 | C18 | C13 | 110.6° | 109.2° |
| C17 | C18 | H21 | 109.2° | 109.5° |
| C17 | C18 | H22 | 109.2° | 109.5° |
| C18 | C17 | H20 | 109.1° | 109.5° |
| C18 | C17 | H19 | 109.1° | 109.5° |
| C15 | C13 | C18 | 108.7° | 110.3° |
| C15 | C13 | C12 | 110.1° | 110.2° |
| C13 | C15 | H15 | 109.1° | 109.5° |
| C13 | C15 | H16 | 109.1° | 109.5° |
| C18 | C13 | C12 | 110.6° | 110.3° |
| C13 | C18 | H21 | 109.2° | 109.6° |
| C13 | C18 | H22 | 109.2° | 109.5° |
| C13 | C12 | C11 | 105.1° | 104.8° |
| C13 | C12 | H11 | 110.5° | 110.4° |
| C13 | C12 | H12 | 110.6° | 110.4° |
| C12 | C11 | H10 | 110.8° | 110.4° |
| C12 | C11 | H9 | 110.8° | 110.4° |
| C11 | C12 | H11 | 110.5° | 110.5° |
| C11 | C12 | H12 | 110.6° | 110.4° |
| H21 | C18 | H22 | 109.4° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H5 | C5 | H4 | 109.5° | 109.5° |
| H10 | C11 | H9 | 109.5° | 110.4° |
| H11 | C12 | H12 | 109.5° | 110.4° |
| H14 | C14 | H13 | 109.4° | 110.4° |
| H15 | C15 | H16 | 109.5° | 109.6° |
| H20 | C17 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C2 | H1 | 180.0° | 179.9° |
| N2 | C1 | C2 | N1 | 0.6° | 0.0° |
| C1 | N2 | C4 | C3 | 0.8° | 0.0° |
| C1 | N2 | C4 | H3 | 179.2° | 179.7° |
| N2 | C1 | C2 | H2 | 179.4° | 180.0° |
| C2 | C1 | N2 | C4 | 0.4° | 0.0° |
| C1 | C2 | N1 | H2 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 1.2° | 0.1° |
| N2 | C4 | C3 | H3 | 180.0° | 179.6° |
| N2 | C4 | C3 | N1 | 0.2° | 0.0° |
| N2 | C4 | C3 | C5 | 178.5° | 179.7° |
| C4 | N2 | C1 | H1 | 179.6° | 179.9° |
| C2 | N1 | C3 | C4 | 0.8° | 0.0° |
| C2 | N1 | C3 | C5 | 179.5° | 179.7° |
| N1 | C2 | C1 | H1 | 179.4° | 180.0° |
| C4 | C3 | N1 | C5 | 178.8° | 179.7° |
| C4 | C3 | C5 | N3 | 140.1° | 95.0° |
| C4 | C3 | C5 | H5 | 99.4° | 25.0° |
| C4 | C3 | C5 | H4 | 19.5° | 145.0° |
| N1 | C3 | C5 | N3 | 41.1° | 85.3° |
| N1 | C3 | C4 | H3 | 179.8° | 179.6° |
| C3 | N1 | C2 | H2 | 178.8° | 180.0° |
| N1 | C3 | C5 | H5 | 79.4° | 154.7° |
| N1 | C3 | C5 | H4 | 161.7° | 34.7° |
| C3 | C5 | N3 | H5 | 120.5° | 120.0° |
| C3 | C5 | N3 | H4 | 120.5° | 120.0° |
| C3 | C5 | N3 | C6 | 66.3° | 180.0° |
| C3 | C5 | N3 | H6 | 55.2° | 0.2° |
| C5 | C3 | C4 | H3 | 1.5° | 0.1° |
| C3 | C5 | H5 | H4 | 118.3° | 120.0° |
| C5 | N3 | C6 | H6 | 121.5° | 179.8° |
| C5 | N3 | C6 | N5 | 5.2° | 179.7° |
| C5 | N3 | C6 | N4 | 177.9° | 0.2° |
| N3 | C5 | H5 | H4 | 118.3° | 120.0° |
| N3 | C6 | N5 | N4 | 176.6° | 179.9° |
| N3 | C6 | N5 | C9 | 176.7° | 179.7° |
| N3 | C6 | N4 | C7 | 176.0° | 180.0° |
| C6 | N3 | C5 | H5 | 173.2° | 59.9° |
| C6 | N3 | C5 | H4 | 54.3° | 60.0° |
| N5 | C6 | N4 | C7 | 0.7° | 0.1° |
| C6 | N5 | C9 | C8 | 0.8° | 0.4° |
| N5 | C6 | N3 | H6 | 126.7° | 0.1° |
| C6 | N5 | C9 | H8 | 179.2° | 180.0° |
| N4 | C6 | N5 | C9 | 0.1° | 0.1° |
| C6 | N4 | C7 | C8 | 2.4° | 0.0° |
| N4 | C6 | N3 | H6 | 56.4° | 180.0° |
| C6 | N4 | C7 | H7 | 177.6° | 179.7° |
| N5 | C9 | C8 | H8 | 180.0° | 179.6° |
| N5 | C9 | C8 | C7 | 2.3° | 0.5° |
| N5 | C9 | C8 | C10 | 178.7° | 179.5° |
| N4 | C7 | C8 | C9 | 3.1° | 0.2° |
| N4 | C7 | C8 | H7 | 180.0° | 179.7° |
| N4 | C7 | C8 | C10 | 179.2° | 179.8° |
| C9 | C8 | C7 | C10 | 176.1° | 180.0° |
| C9 | C8 | C10 | O1 | 20.4° | 159.6° |
| C9 | C8 | C10 | N6 | 162.6° | 20.4° |
| C9 | C8 | C7 | H7 | 176.9° | 180.0° |
| C7 | C8 | C10 | O1 | 155.6° | 20.4° |
| C7 | C8 | C10 | N6 | 21.3° | 159.6° |
| C7 | C8 | C9 | H8 | 177.7° | 179.9° |
| C8 | C10 | O1 | N6 | 177.0° | 180.0° |
| C8 | C10 | N6 | C14 | 19.8° | 173.9° |
| C8 | C10 | N6 | C11 | 175.6° | 6.2° |
| C10 | C8 | C7 | H7 | 0.8° | 0.0° |
| C10 | C8 | C9 | H8 | 1.3° | 0.1° |
| O1 | C10 | N6 | C14 | 163.1° | 6.1° |
| O1 | C10 | N6 | C11 | 1.5° | 173.8° |
| C10 | N6 | C14 | C11 | 165.6° | 179.9° |
| C10 | N6 | C14 | C13 | 164.1° | 140.9° |
| C10 | N6 | C11 | C12 | 176.2° | 140.6° |
| C10 | N6 | C11 | H10 | 57.1° | 100.5° |
| C10 | N6 | C11 | H9 | 64.6° | 21.9° |
| C10 | N6 | C14 | H14 | 44.8° | 100.4° |
| C10 | N6 | C14 | H13 | 76.4° | 22.0° |
| N6 | C14 | C13 | H14 | 119.4° | 118.7° |
| N6 | C14 | C13 | H13 | 119.4° | 118.8° |
| N6 | C14 | C13 | C15 | 99.3° | 95.5° |
| N6 | C14 | C13 | C18 | 139.0° | 142.5° |
| N6 | C14 | C13 | C12 | 19.2° | 23.4° |
| C14 | N6 | C11 | C12 | 17.0° | 39.3° |
| C14 | N6 | C11 | H10 | 136.2° | 79.6° |
| C14 | N6 | C11 | H9 | 102.1° | 158.0° |
| N6 | C14 | H14 | H13 | 121.8° | 122.5° |
| C14 | C13 | C15 | C16 | 72.0° | 177.6° |
| C13 | C14 | N6 | C11 | 1.4° | 39.1° |
| C14 | C13 | C18 | C17 | 70.7° | 177.5° |
| C14 | C13 | C15 | C18 | 123.8° | 121.9° |
| C14 | C13 | C15 | C12 | 114.9° | 116.0° |
| C14 | C13 | C18 | C12 | 115.9° | 116.1° |
| C14 | C13 | C12 | C11 | 29.6° | 0.2° |
| C14 | C13 | C18 | H21 | 169.1° | 57.6° |
| C14 | C13 | C18 | H22 | 49.5° | 62.6° |
| C14 | C13 | C12 | H11 | 148.9° | 118.7° |
| C14 | C13 | C12 | H12 | 89.8° | 119.0° |
| C13 | C14 | H14 | H13 | 121.8° | 122.5° |
| C14 | C13 | C15 | H15 | 48.2° | 62.6° |
| C14 | C13 | C15 | H16 | 167.8° | 57.6° |
| O2 | C16 | C15 | H17 | 120.2° | 120.0° |
| O2 | C16 | C15 | H18 | 120.3° | 119.9° |
| C16 | O2 | C17 | C18 | 60.9° | 61.7° |
| O2 | C16 | C15 | C13 | 55.6° | 56.7° |
| O2 | C16 | H17 | H18 | 119.3° | 120.1° |
| O2 | C16 | C15 | H15 | 175.8° | 176.6° |
| O2 | C16 | C15 | H16 | 64.6° | 63.2° |
| C16 | O2 | C17 | H20 | 178.8° | 178.4° |
| C16 | O2 | C17 | H19 | 59.3° | 58.3° |
| C15 | C16 | O2 | C17 | 60.4° | 61.6° |
| C16 | C15 | C13 | H15 | 120.2° | 119.9° |
| C16 | C15 | C13 | H16 | 120.2° | 120.0° |
| C16 | C15 | C13 | C18 | 51.8° | 55.7° |
| C16 | C15 | C13 | C12 | 173.2° | 66.4° |
| C15 | C16 | H17 | H18 | 119.2° | 120.1° |
| C16 | C15 | H15 | H16 | 119.4° | 120.2° |
| N6 | C11 | C12 | C13 | 28.6° | 23.9° |
| N6 | C11 | C12 | H10 | 119.1° | 118.9° |
| N6 | C11 | C12 | H9 | 119.2° | 118.8° |
| N6 | C11 | H10 | H9 | 122.5° | 122.4° |
| N6 | C11 | C12 | H11 | 147.9° | 95.0° |
| N6 | C11 | C12 | H12 | 90.8° | 142.6° |
| C11 | N6 | C14 | H14 | 120.8° | 79.6° |
| C11 | N6 | C14 | H13 | 118.0° | 157.9° |
| O2 | C17 | C18 | H20 | 120.2° | 119.9° |
| O2 | C17 | C18 | H19 | 120.2° | 120.0° |
| O2 | C17 | C18 | C13 | 56.7° | 56.7° |
| O2 | C17 | C18 | H21 | 63.5° | 63.2° |
| O2 | C17 | C18 | H22 | 176.8° | 176.7° |
| C17 | O2 | C16 | H17 | 59.9° | 58.3° |
| C17 | O2 | C16 | H18 | 179.4° | 178.4° |
| O2 | C17 | H20 | H19 | 119.3° | 120.0° |
| C17 | C18 | C13 | C15 | 52.2° | 55.6° |
| C17 | C18 | C13 | H21 | 120.2° | 119.9° |
| C17 | C18 | C13 | H22 | 120.2° | 119.9° |
| C17 | C18 | C13 | C12 | 173.3° | 66.4° |
| C17 | C18 | H21 | H22 | 119.5° | 120.1° |
| C18 | C17 | H20 | H19 | 119.3° | 120.1° |
| C15 | C13 | C18 | C12 | 121.1° | 122.0° |
| C15 | C13 | C12 | C11 | 89.4° | 119.2° |
| C15 | C13 | C18 | H21 | 67.9° | 64.3° |
| C15 | C13 | C18 | H22 | 172.4° | 175.5° |
| C13 | C15 | C16 | H17 | 64.7° | 63.2° |
| C13 | C15 | C16 | H18 | 175.8° | 176.6° |
| C15 | C13 | C12 | H11 | 29.9° | 0.3° |
| C15 | C13 | C12 | H12 | 151.3° | 122.0° |
| C15 | C13 | C14 | H14 | 20.2° | 145.8° |
| C15 | C13 | C14 | H13 | 141.3° | 23.3° |
| C13 | C15 | H15 | H16 | 119.3° | 120.1° |
| C18 | C13 | C12 | C11 | 150.3° | 118.8° |
| C13 | C18 | H21 | H22 | 119.5° | 120.2° |
| C18 | C13 | C12 | H11 | 90.4° | 122.3° |
| C18 | C13 | C12 | H12 | 31.0° | 0.0° |
| C18 | C13 | C14 | H14 | 101.6° | 23.8° |
| C18 | C13 | C14 | H13 | 19.5° | 98.7° |
| C18 | C13 | C15 | H15 | 172.0° | 175.5° |
| C18 | C13 | C15 | H16 | 68.4° | 64.3° |
| C13 | C18 | C17 | H20 | 176.9° | 176.7° |
| C13 | C18 | C17 | H19 | 63.6° | 63.2° |
| C13 | C12 | C11 | H11 | 119.3° | 118.9° |
| C13 | C12 | C11 | H12 | 119.3° | 118.8° |
| C12 | C13 | C18 | H21 | 53.1° | 173.7° |
| C12 | C13 | C18 | H22 | 66.5° | 53.5° |
| C13 | C12 | C11 | H10 | 147.7° | 95.0° |
| C13 | C12 | C11 | H9 | 90.6° | 142.6° |
| C13 | C12 | H11 | H12 | 122.0° | 122.3° |
| C12 | C13 | C14 | H14 | 138.6° | 95.3° |
| C12 | C13 | C14 | H13 | 100.2° | 142.3° |
| C12 | C13 | C15 | H15 | 66.6° | 53.5° |
| C12 | C13 | C15 | H16 | 53.0° | 173.6° |
| C12 | C11 | H10 | H9 | 122.5° | 122.3° |
| C11 | C12 | H11 | H12 | 122.0° | 122.3° |
| H6 | N3 | C5 | H5 | 65.3° | 120.2° |
| H6 | N3 | C5 | H4 | 175.7° | 119.8° |
| H21 | C18 | C17 | H20 | 56.7° | 56.7° |
| H21 | C18 | C17 | H19 | 176.2° | 176.8° |
| H22 | C18 | C17 | H20 | 62.9° | 63.4° |
| H22 | C18 | C17 | H19 | 56.6° | 56.7° |
| H17 | C16 | C15 | H15 | 55.5° | 56.6° |
| H17 | C16 | C15 | H16 | 175.1° | 176.8° |
| H18 | C16 | C15 | H15 | 64.0° | 63.5° |
| H18 | C16 | C15 | H16 | 55.6° | 56.7° |
| H1 | C1 | C2 | H2 | 0.6° | 0.1° |
| H10 | C11 | C12 | H11 | 93.0° | 146.1° |
| H10 | C11 | C12 | H12 | 28.4° | 23.8° |
| H9 | C11 | C12 | H11 | 28.7° | 23.8° |
| H9 | C11 | C12 | H12 | 150.1° | 98.6° |
