T9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.54Å | 1.54Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.54Å | 1.54Å | |
| C10 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | C9 | sing | 1.38Å | 1.36Å | |
| N1 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.47Å | 1.46Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| N3 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.55Å | 1.52Å | |
| C1 | C | sing | 1.55Å | 1.54Å | |
| C4 | O3 | sing | 1.44Å | 1.41Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| C8 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C | C2 | sing | 1.54Å | 1.54Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| O3 | C2 | sing | 1.44Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| O | H17 | sing | 0.97Å | 0.95Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.2° | 119.9° |
| C17 | C18 | C13 | 119.9° | 120.3° |
| C17 | C18 | H8 | 120.1° | 119.9° |
| C18 | C17 | H13 | 119.9° | 120.0° |
| C17 | C16 | C15 | 120.2° | 120.0° |
| C16 | C17 | H13 | 119.9° | 120.1° |
| C17 | C16 | H14 | 119.9° | 120.0° |
| C18 | C13 | C12 | 130.2° | 130.4° |
| C18 | C13 | C14 | 119.6° | 119.8° |
| C13 | C18 | H8 | 120.0° | 119.8° |
| C16 | C15 | C14 | 119.5° | 120.2° |
| C15 | C16 | H14 | 119.9° | 120.1° |
| C16 | C15 | H15 | 120.2° | 119.9° |
| C12 | C13 | C14 | 110.2° | 109.8° |
| C13 | C12 | C11 | 102.9° | 105.2° |
| C13 | C12 | H11 | 111.1° | 110.3° |
| C13 | C12 | H12 | 111.1° | 110.4° |
| C13 | C14 | C15 | 120.4° | 119.8° |
| C13 | C14 | C10 | 108.4° | 109.6° |
| C12 | C11 | C10 | 101.4° | 102.4° |
| C12 | C11 | H9 | 111.4° | 110.8° |
| C12 | C11 | H10 | 111.5° | 111.0° |
| C11 | C12 | H11 | 111.1° | 110.3° |
| C11 | C12 | H12 | 111.1° | 110.3° |
| C15 | C14 | C10 | 131.1° | 130.5° |
| C14 | C15 | H15 | 120.2° | 119.9° |
| C14 | C10 | C11 | 103.7° | 105.3° |
| C14 | C10 | N4 | 114.4° | 110.3° |
| C14 | C10 | H7 | 107.2° | 110.3° |
| C11 | C10 | N4 | 116.4° | 110.3° |
| C11 | C10 | H7 | 106.8° | 110.3° |
| C10 | C11 | H9 | 111.5° | 110.8° |
| C10 | C11 | H10 | 111.5° | 110.8° |
| C10 | N4 | C9 | 123.3° | 120.0° |
| N4 | C10 | H7 | 107.8° | 110.2° |
| C10 | N4 | H19 | 105.9° | 120.0° |
| N4 | C9 | C6 | 125.4° | 120.8° |
| N4 | C9 | N3 | 116.5° | 120.8° |
| C9 | N4 | H19 | 105.9° | 120.0° |
| C5 | N1 | C6 | 103.8° | 109.4° |
| N1 | C5 | N | 114.0° | 110.0° |
| N1 | C5 | H1 | 123.0° | 125.0° |
| N1 | C6 | C9 | 133.1° | 134.7° |
| N1 | C6 | C7 | 110.6° | 107.1° |
| C5 | N | C7 | 105.8° | 107.5° |
| C5 | N | C4 | 127.8° | 126.3° |
| N | C5 | H1 | 123.0° | 125.0° |
| C9 | C6 | C7 | 116.4° | 118.2° |
| C6 | C9 | N3 | 118.0° | 118.5° |
| C6 | C7 | N | 105.8° | 106.0° |
| C6 | C7 | N2 | 126.7° | 119.0° |
| C9 | N3 | C8 | 118.6° | 121.2° |
| C7 | N | C4 | 126.3° | 126.2° |
| N | C7 | N2 | 127.5° | 135.0° |
| N | C4 | C1 | 115.5° | 110.5° |
| N | C4 | O3 | 108.9° | 110.4° |
| N | C4 | H2 | 109.2° | 110.3° |
| O1 | C1 | C4 | 109.3° | 110.5° |
| O1 | C1 | C | 112.9° | 110.5° |
| O1 | C1 | H6 | 112.0° | 110.6° |
| C1 | O1 | H20 | 109.5° | 114.0° |
| N3 | C8 | N2 | 128.9° | 122.5° |
| N3 | C8 | H18 | 115.5° | 118.8° |
| C7 | N2 | C8 | 111.5° | 120.7° |
| C4 | C1 | C | 101.5° | 104.1° |
| C1 | C4 | O3 | 104.8° | 104.8° |
| C1 | C4 | H2 | 108.4° | 110.3° |
| C4 | C1 | H6 | 110.5° | 110.5° |
| C1 | C | C2 | 103.9° | 104.0° |
| C1 | C | O | 112.6° | 110.5° |
| C | C1 | H6 | 110.2° | 110.5° |
| C1 | C | H16 | 109.2° | 110.5° |
| C4 | O3 | C2 | 107.4° | 105.3° |
| O3 | C4 | H2 | 109.9° | 110.4° |
| O2 | C3 | C2 | 111.9° | 109.5° |
| O2 | C3 | H3 | 108.9° | 109.4° |
| O2 | C3 | H4 | 108.8° | 109.4° |
| C3 | O2 | H21 | 109.5° | 114.1° |
| N2 | C8 | H18 | 115.6° | 118.7° |
| C2 | C | O | 110.7° | 110.5° |
| C | C2 | O3 | 106.6° | 104.9° |
| C | C2 | C3 | 115.7° | 110.3° |
| C | C2 | H5 | 107.8° | 110.3° |
| C2 | C | H16 | 109.3° | 110.5° |
| O | C | H16 | 110.9° | 110.6° |
| C | O | H17 | 109.5° | 113.9° |
| O3 | C2 | C3 | 109.7° | 110.4° |
| O3 | C2 | H5 | 108.9° | 110.5° |
| C2 | C3 | H3 | 108.9° | 109.5° |
| C2 | C3 | H4 | 108.9° | 109.5° |
| C3 | C2 | H5 | 108.0° | 110.3° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.4° | 110.7° |
| H11 | C12 | H12 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H13 | 180.0° | 179.8° |
| C17 | C18 | C13 | H8 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.3° | 0.2° |
| C17 | C18 | C13 | C12 | 178.3° | 180.0° |
| C17 | C18 | C13 | C14 | 0.6° | 0.1° |
| C18 | C17 | C16 | H14 | 179.7° | 180.0° |
| C16 | C17 | C18 | C13 | 0.2° | 0.2° |
| C17 | C16 | C15 | H14 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 0.4° | 0.1° |
| C16 | C17 | C18 | H8 | 179.8° | 179.9° |
| C17 | C16 | C15 | H15 | 179.6° | 179.9° |
| C18 | C13 | C12 | C14 | 179.0° | 179.9° |
| C18 | C13 | C12 | C11 | 157.9° | 162.8° |
| C18 | C13 | C14 | C15 | 0.5° | 0.0° |
| C18 | C13 | C14 | C10 | 179.9° | 180.0° |
| C18 | C13 | C12 | H11 | 83.1° | 43.9° |
| C18 | C13 | C12 | H12 | 39.0° | 78.2° |
| C13 | C18 | C17 | H13 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C10 | 179.5° | 180.0° |
| C15 | C16 | C17 | H13 | 179.7° | 180.0° |
| C13 | C12 | C11 | H11 | 118.9° | 118.9° |
| C13 | C12 | C11 | H12 | 118.9° | 119.0° |
| C12 | C13 | C14 | C15 | 178.6° | 180.0° |
| C12 | C13 | C14 | C10 | 1.0° | 0.1° |
| C13 | C12 | C11 | C10 | 34.5° | 26.4° |
| C12 | C13 | C18 | H8 | 1.7° | 0.1° |
| C13 | C12 | C11 | H9 | 153.2° | 91.9° |
| C13 | C12 | C11 | H10 | 84.2° | 144.7° |
| C13 | C12 | H11 | H12 | 123.1° | 122.2° |
| C14 | C13 | C12 | C11 | 23.1° | 17.2° |
| C13 | C14 | C15 | C10 | 179.6° | 179.9° |
| C13 | C14 | C10 | C11 | 21.5° | 17.1° |
| C13 | C14 | C10 | N4 | 149.3° | 136.1° |
| C13 | C14 | C10 | H7 | 91.2° | 101.9° |
| C14 | C13 | C18 | H8 | 179.4° | 180.0° |
| C14 | C13 | C12 | H11 | 95.9° | 136.2° |
| C14 | C13 | C12 | H12 | 142.0° | 101.7° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C12 | C11 | C10 | C14 | 34.3° | 26.3° |
| C12 | C11 | C10 | H9 | 118.7° | 118.3° |
| C12 | C11 | C10 | H10 | 118.7° | 118.4° |
| C12 | C11 | C10 | N4 | 160.8° | 145.3° |
| C12 | C11 | C10 | H7 | 78.7° | 92.7° |
| C12 | C11 | H9 | H10 | 123.7° | 123.6° |
| C11 | C12 | H11 | H12 | 123.0° | 122.1° |
| C15 | C14 | C10 | C11 | 158.9° | 162.8° |
| C15 | C14 | C10 | N4 | 31.1° | 43.9° |
| C15 | C14 | C10 | H7 | 88.4° | 78.1° |
| C14 | C15 | C16 | H14 | 179.6° | 179.9° |
| C14 | C10 | C11 | N4 | 126.6° | 118.9° |
| C14 | C10 | C11 | H7 | 113.0° | 119.0° |
| C14 | C10 | N4 | H7 | 119.1° | 122.1° |
| C14 | C10 | N4 | C9 | 93.3° | 87.7° |
| C14 | C10 | C11 | H9 | 153.0° | 91.9° |
| C14 | C10 | C11 | H10 | 84.4° | 144.8° |
| C10 | C14 | C15 | H15 | 0.5° | 0.1° |
| C14 | C10 | N4 | H19 | 144.8° | 92.2° |
| C11 | C10 | N4 | H7 | 119.9° | 122.1° |
| C11 | C10 | N4 | C9 | 145.7° | 156.4° |
| C10 | C11 | H9 | H10 | 123.8° | 123.4° |
| C10 | C11 | C12 | H11 | 84.4° | 145.3° |
| C10 | C11 | C12 | H12 | 153.5° | 92.6° |
| C11 | C10 | N4 | H19 | 23.8° | 23.6° |
| C10 | N4 | C9 | H19 | 121.9° | 179.9° |
| C10 | N4 | C9 | C6 | 2.7° | 180.0° |
| C10 | N4 | C9 | N3 | 180.0° | 0.0° |
| N4 | C10 | C11 | H9 | 80.5° | 27.0° |
| N4 | C10 | C11 | H10 | 42.1° | 96.3° |
| N4 | C9 | C6 | N1 | 3.2° | 0.0° |
| N4 | C9 | C6 | N3 | 177.3° | 180.0° |
| N4 | C9 | C6 | C7 | 175.6° | 180.0° |
| N4 | C9 | N3 | C8 | 176.9° | 180.0° |
| C9 | N4 | C10 | H7 | 25.8° | 34.3° |
| N1 | C5 | N | H1 | 180.0° | 179.9° |
| C5 | N1 | C6 | C9 | 178.1° | 179.9° |
| C5 | N1 | C6 | C7 | 0.8° | 0.1° |
| N1 | C5 | N | C7 | 1.2° | 0.2° |
| N1 | C5 | N | C4 | 175.0° | 180.0° |
| C6 | N1 | C5 | N | 0.3° | 0.0° |
| N1 | C6 | C9 | C7 | 178.8° | 180.0° |
| N1 | C6 | C9 | N3 | 179.5° | 180.0° |
| N1 | C6 | C7 | N | 1.5° | 0.2° |
| N1 | C6 | C7 | N2 | 179.0° | 180.0° |
| C6 | N1 | C5 | H1 | 179.7° | 180.0° |
| C5 | N | C7 | C6 | 1.5° | 0.3° |
| C5 | N | C7 | C4 | 176.2° | 179.8° |
| C5 | N | C7 | N2 | 179.0° | 180.0° |
| C5 | N | C4 | C1 | 38.6° | 91.9° |
| C5 | N | C4 | O3 | 78.9° | 23.5° |
| C5 | N | C4 | H2 | 161.1° | 145.8° |
| C9 | C6 | C7 | N | 177.6° | 179.8° |
| C6 | C9 | N3 | C8 | 0.7° | 0.0° |
| C9 | C6 | C7 | N2 | 1.9° | 0.0° |
| C6 | C9 | N4 | H19 | 119.2° | 0.1° |
| C7 | C6 | C9 | N3 | 1.7° | 0.0° |
| C6 | C7 | N | N2 | 179.5° | 179.7° |
| C6 | C7 | N | C4 | 174.7° | 180.0° |
| C6 | C7 | N2 | C8 | 0.8° | 0.0° |
| C9 | N3 | C8 | N2 | 0.5° | 0.0° |
| C9 | N3 | C8 | H18 | 179.5° | 180.0° |
| N3 | C9 | N4 | H19 | 58.1° | 180.0° |
| C7 | N | C4 | C1 | 145.9° | 88.4° |
| C7 | N | C4 | O3 | 96.5° | 156.2° |
| N | C7 | N2 | C8 | 178.6° | 179.7° |
| C7 | N | C5 | H1 | 178.8° | 179.9° |
| C7 | N | C4 | H2 | 23.5° | 33.9° |
| N | C4 | C1 | O1 | 82.2° | 98.5° |
| C4 | N | C7 | N2 | 4.8° | 0.3° |
| N | C4 | C1 | O3 | 119.8° | 118.9° |
| N | C4 | C1 | H2 | 122.9° | 122.3° |
| N | C4 | C1 | C | 158.4° | 142.8° |
| N | C4 | O3 | H2 | 119.6° | 122.2° |
| N | C4 | O3 | C2 | 162.6° | 159.4° |
| C4 | N | C5 | H1 | 5.0° | 0.1° |
| N | C4 | C1 | H6 | 41.5° | 24.2° |
| O1 | C1 | C4 | C | 119.5° | 118.7° |
| O1 | C1 | C4 | H6 | 123.6° | 122.7° |
| O1 | C1 | C | H6 | 126.0° | 122.7° |
| O1 | C1 | C4 | O3 | 158.1° | 142.6° |
| O1 | C1 | C | C2 | 141.2° | 118.7° |
| O1 | C1 | C | O | 21.4° | 0.0° |
| O1 | C1 | C4 | H2 | 40.7° | 23.8° |
| O1 | C1 | C | H16 | 102.3° | 122.7° |
| N3 | C8 | N2 | C7 | 0.5° | 0.0° |
| N3 | C8 | N2 | H18 | 180.0° | 180.0° |
| C7 | N2 | C8 | H18 | 179.5° | 180.0° |
| C4 | C1 | C | H6 | 117.1° | 118.6° |
| C1 | C4 | O3 | H2 | 116.3° | 118.8° |
| C4 | C1 | C | C2 | 24.3° | 0.0° |
| C4 | C1 | C | O | 95.5° | 118.6° |
| C1 | C4 | O3 | C2 | 38.5° | 40.5° |
| C4 | C1 | C | H16 | 140.8° | 118.6° |
| C4 | C1 | O1 | H20 | 180.0° | 180.0° |
| C | C1 | C4 | O3 | 38.6° | 23.9° |
| C1 | C | C2 | O | 121.1° | 118.6° |
| C1 | C | C2 | H16 | 116.5° | 118.6° |
| C1 | C | O | H16 | 122.7° | 122.7° |
| C1 | C | C2 | O3 | 3.0° | 24.0° |
| C1 | C | C2 | C3 | 119.3° | 142.9° |
| C | C1 | C4 | H2 | 78.8° | 94.9° |
| C1 | C | C2 | H5 | 119.7° | 95.0° |
| C1 | C | O | H17 | 180.0° | 180.0° |
| C | C1 | O1 | H20 | 67.8° | 65.3° |
| C4 | O3 | C2 | C | 22.0° | 40.5° |
| C4 | O3 | C2 | C3 | 147.9° | 159.3° |
| C4 | O3 | C2 | H5 | 94.1° | 78.4° |
| O3 | C4 | C1 | H6 | 78.3° | 94.7° |
| O2 | C3 | C2 | C | 41.8° | 176.5° |
| O2 | C3 | C2 | O3 | 78.8° | 68.1° |
| O2 | C3 | C2 | H3 | 120.4° | 120.0° |
| O2 | C3 | C2 | H4 | 120.3° | 120.0° |
| O2 | C3 | H3 | H4 | 118.9° | 119.9° |
| O2 | C3 | C2 | H5 | 162.6° | 54.3° |
| C2 | C | O | H16 | 121.4° | 122.8° |
| C | C2 | O3 | C3 | 126.0° | 118.8° |
| C | C2 | O3 | H5 | 116.0° | 118.9° |
| C | C2 | C3 | H5 | 120.8° | 122.2° |
| C | C2 | C3 | H3 | 78.6° | 56.6° |
| C | C2 | C3 | H4 | 162.1° | 63.5° |
| C2 | C | C1 | H6 | 92.8° | 118.6° |
| C2 | C | O | H17 | 64.2° | 65.4° |
| O | C | C2 | O3 | 118.2° | 142.6° |
| O | C | C2 | C3 | 119.6° | 98.6° |
| O | C | C2 | H5 | 1.4° | 23.6° |
| O | C | C1 | H6 | 147.4° | 122.8° |
| O3 | C2 | C3 | H5 | 118.6° | 122.4° |
| C2 | O3 | C4 | H2 | 77.8° | 78.3° |
| O3 | C2 | C3 | H3 | 160.8° | 172.0° |
| O3 | C2 | C3 | H4 | 41.5° | 51.9° |
| O3 | C2 | C | H16 | 119.5° | 94.6° |
| C2 | C3 | H3 | H4 | 118.9° | 120.1° |
| C3 | C2 | C | H16 | 2.8° | 24.2° |
| C2 | C3 | O2 | H21 | 180.0° | 180.0° |
| H2 | C4 | C1 | H6 | 164.3° | 146.5° |
| H3 | C3 | C2 | H5 | 42.2° | 65.6° |
| H3 | C3 | O2 | H21 | 59.6° | 60.0° |
| H4 | C3 | C2 | H5 | 77.1° | 174.3° |
| H4 | C3 | O2 | H21 | 59.6° | 60.0° |
| H5 | C2 | C | H16 | 123.7° | 146.4° |
| H6 | C1 | C | H16 | 23.8° | 0.0° |
| H6 | C1 | O1 | H20 | 57.2° | 57.3° |
| H7 | C10 | C11 | H9 | 40.0° | 149.1° |
| H7 | C10 | C11 | H10 | 162.6° | 25.8° |
| H7 | C10 | N4 | H19 | 96.1° | 145.7° |
| H8 | C18 | C17 | H13 | 0.3° | 0.1° |
| H9 | C11 | C12 | H11 | 34.3° | 27.0° |
| H9 | C11 | C12 | H12 | 87.8° | 149.1° |
| H10 | C11 | C12 | H11 | 156.9° | 96.4° |
| H10 | C11 | C12 | H12 | 34.8° | 25.6° |
| H13 | C17 | C16 | H14 | 0.3° | 0.2° |
| H14 | C16 | C15 | H15 | 0.5° | 0.1° |
| H16 | C | O | H17 | 57.3° | 57.4° |
