X9T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | N25 | doub | 1.33Å | 1.35Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.36Å | Aromatic |
| N25 | C26 | sing | 1.32Å | 1.36Å | Aromatic |
| N29 | C23 | sing | 1.39Å | 1.38Å | |
| N29 | C30 | sing | 1.35Å | 1.41Å | |
| C23 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C30 | O31 | doub | 1.22Å | 1.22Å | |
| C30 | N21 | sing | 1.35Å | 1.42Å | |
| C26 | C28 | sing | 1.51Å | 1.49Å | |
| C26 | N27 | doub | 1.32Å | 1.35Å | Aromatic |
| C22 | N27 | sing | 1.33Å | 1.34Å | Aromatic |
| C22 | N21 | sing | 1.38Å | 1.41Å | |
| N21 | C3 | sing | 1.40Å | 1.41Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C4 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | CL8 | sing | 1.74Å | 1.74Å | |
| C6 | O9 | sing | 1.36Å | 1.39Å | |
| O9 | C10 | sing | 1.36Å | 1.37Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.52Å | 1.49Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.55Å | 1.54Å | |
| C16 | C19 | sing | 1.53Å | 1.53Å | |
| C14 | O18 | sing | 1.36Å | 1.37Å | |
| C17 | O18 | sing | 1.44Å | 1.45Å | |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C13 | HC13 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C24 | HC24 | sing | 1.08Å | 1.08Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C1 | H1_3 | sing | 1.09Å | 1.10Å | |
| C1 | H1_2 | sing | 1.09Å | 1.10Å | |
| C1 | H1_1 | sing | 1.09Å | 1.10Å | |
| C11 | HC11 | sing | 1.08Å | 1.08Å | |
| C12 | HC12 | sing | 1.08Å | 1.08Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | C24 | C23 | 120.7° | 118.7° |
| C24 | N25 | C26 | 116.9° | 121.1° |
| N25 | C24 | HC24 | 119.7° | 120.6° |
| C24 | C23 | N29 | 131.3° | 134.6° |
| C24 | C23 | C22 | 118.6° | 118.6° |
| C23 | C24 | HC24 | 119.7° | 120.7° |
| N25 | C26 | C28 | 116.8° | 118.9° |
| N25 | C26 | N27 | 126.0° | 122.2° |
| C23 | N29 | C30 | 108.3° | 108.2° |
| N29 | C23 | C22 | 110.1° | 106.9° |
| C23 | N29 | HN29 | 125.8° | 125.9° |
| N29 | C30 | O31 | 124.8° | 125.2° |
| N29 | C30 | N21 | 106.1° | 109.7° |
| C30 | N29 | HN29 | 125.8° | 125.9° |
| C23 | C22 | N27 | 123.7° | 118.9° |
| C23 | C22 | N21 | 107.0° | 106.7° |
| O31 | C30 | N21 | 129.2° | 125.2° |
| C30 | N21 | C22 | 108.5° | 108.6° |
| C30 | N21 | C3 | 127.6° | 125.7° |
| C28 | C26 | N27 | 117.2° | 118.9° |
| C26 | C28 | H283 | 109.5° | 109.4° |
| C26 | C28 | H282 | 109.5° | 109.5° |
| C26 | C28 | H281 | 109.5° | 109.5° |
| C26 | N27 | C22 | 114.2° | 120.5° |
| N27 | C22 | N21 | 129.3° | 134.3° |
| C22 | N21 | C3 | 123.8° | 125.7° |
| N21 | C3 | C4 | 118.9° | 120.4° |
| N21 | C3 | C2 | 123.8° | 120.5° |
| C4 | C3 | C2 | 117.2° | 119.1° |
| C3 | C4 | N5 | 125.3° | 120.8° |
| C3 | C4 | HC4 | 117.4° | 119.6° |
| C3 | C2 | C1 | 122.0° | 120.7° |
| C3 | C2 | C7 | 118.4° | 118.5° |
| C1 | C2 | C7 | 119.6° | 120.8° |
| C2 | C1 | H1_3 | 109.5° | 109.5° |
| C2 | C1 | H1_2 | 109.4° | 109.5° |
| C2 | C1 | H1_1 | 109.5° | 109.5° |
| C4 | N5 | C6 | 116.4° | 121.7° |
| N5 | C4 | HC4 | 117.3° | 119.6° |
| C2 | C7 | C6 | 119.0° | 119.1° |
| C2 | C7 | CL8 | 121.9° | 120.4° |
| N5 | C6 | C7 | 123.7° | 120.8° |
| N5 | C6 | O9 | 119.2° | 119.6° |
| C6 | C7 | CL8 | 119.1° | 120.4° |
| C7 | C6 | O9 | 117.1° | 119.6° |
| C6 | O9 | C10 | 118.3° | 118.0° |
| O9 | C10 | C11 | 122.0° | 120.1° |
| O9 | C10 | C15 | 119.1° | 120.1° |
| C10 | C11 | C12 | 120.3° | 119.7° |
| C11 | C10 | C15 | 119.0° | 119.8° |
| C10 | C11 | HC11 | 119.8° | 120.1° |
| C11 | C12 | C13 | 120.5° | 120.4° |
| C12 | C11 | HC11 | 119.9° | 120.2° |
| C11 | C12 | HC12 | 119.7° | 119.8° |
| C10 | C15 | C16 | 131.2° | 132.1° |
| C10 | C15 | C14 | 119.8° | 120.7° |
| C12 | C13 | C14 | 117.9° | 120.4° |
| C12 | C13 | HC13 | 121.1° | 119.8° |
| C13 | C12 | HC12 | 119.7° | 119.8° |
| C20 | C16 | C15 | 115.5° | 110.9° |
| C20 | C16 | C17 | 111.0° | 110.9° |
| C20 | C16 | C19 | 109.5° | 110.8° |
| C16 | C20 | H203 | 109.5° | 109.4° |
| C16 | C20 | H202 | 109.5° | 109.5° |
| C16 | C20 | H201 | 109.5° | 109.4° |
| C16 | C15 | C14 | 109.0° | 107.1° |
| C15 | C16 | C17 | 98.3° | 101.9° |
| C15 | C16 | C19 | 110.7° | 111.0° |
| C15 | C14 | C13 | 122.5° | 118.9° |
| C15 | C14 | O18 | 113.9° | 111.2° |
| C13 | C14 | O18 | 123.5° | 129.9° |
| C14 | C13 | HC13 | 121.0° | 119.8° |
| C17 | C16 | C19 | 111.4° | 111.0° |
| C16 | C17 | O18 | 109.0° | 102.8° |
| C16 | C17 | H171 | 109.6° | 110.8° |
| C16 | C17 | H172 | 109.6° | 110.9° |
| C16 | C19 | H193 | 109.5° | 109.4° |
| C16 | C19 | H192 | 109.5° | 109.5° |
| C16 | C19 | H191 | 109.5° | 109.5° |
| C14 | O18 | C17 | 103.2° | 109.2° |
| O18 | C17 | H171 | 109.6° | 110.8° |
| O18 | C17 | H172 | 109.6° | 110.7° |
| H171 | C17 | H172 | 109.5° | 110.6° |
| H203 | C20 | H202 | 109.5° | 109.5° |
| H203 | C20 | H201 | 109.4° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.6° |
| H283 | C28 | H282 | 109.4° | 109.5° |
| H283 | C28 | H281 | 109.4° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H1_3 | C1 | H1_2 | 109.5° | 109.5° |
| H1_3 | C1 | H1_1 | 109.4° | 109.4° |
| H1_2 | C1 | H1_1 | 109.5° | 109.5° |
| H193 | C19 | H192 | 109.4° | 109.4° |
| H193 | C19 | H191 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C24 | C23 | HC24 | 180.0° | 179.8° |
| N25 | C24 | C23 | N29 | 179.9° | 180.0° |
| N25 | C24 | C23 | C22 | 0.2° | 0.1° |
| C24 | N25 | C26 | C28 | 180.0° | 180.0° |
| C24 | N25 | C26 | N27 | 0.2° | 0.6° |
| C23 | C24 | N25 | C26 | 0.2° | 0.2° |
| C24 | C23 | N29 | C22 | 179.9° | 179.9° |
| C24 | C23 | N29 | C30 | 179.9° | 179.8° |
| C24 | C23 | C22 | N27 | 0.2° | 0.1° |
| C24 | C23 | C22 | N21 | 179.9° | 179.7° |
| C24 | C23 | N29 | HN29 | 0.2° | 0.2° |
| N25 | C26 | C28 | N27 | 179.9° | 179.4° |
| N25 | C26 | N27 | C22 | 0.1° | 0.6° |
| C26 | N25 | C24 | HC24 | 179.8° | 180.0° |
| N25 | C26 | C28 | H283 | 0.0° | 89.4° |
| N25 | C26 | C28 | H282 | 120.0° | 30.6° |
| N25 | C26 | C28 | H281 | 120.0° | 150.6° |
| C23 | N29 | C30 | HN29 | 180.0° | 180.0° |
| C23 | N29 | C30 | O31 | 180.0° | 179.9° |
| C23 | N29 | C30 | N21 | 0.2° | 0.0° |
| N29 | C23 | C22 | N27 | 179.9° | 180.0° |
| N29 | C23 | C22 | N21 | 0.2° | 0.2° |
| N29 | C23 | C24 | HC24 | 0.1° | 0.2° |
| C30 | N29 | C23 | C22 | 0.0° | 0.1° |
| N29 | C30 | O31 | N21 | 179.6° | 179.8° |
| N29 | C30 | N21 | C22 | 0.4° | 0.2° |
| N29 | C30 | N21 | C3 | 179.6° | 179.8° |
| C23 | C22 | N21 | C30 | 0.4° | 0.2° |
| C23 | C22 | N27 | C26 | 0.1° | 0.3° |
| C23 | C22 | N27 | N21 | 179.6° | 179.7° |
| C23 | C22 | N21 | C3 | 179.7° | 179.7° |
| C22 | C23 | C24 | HC24 | 179.8° | 179.7° |
| C22 | C23 | N29 | HN29 | 180.0° | 179.9° |
| O31 | C30 | N21 | C22 | 179.9° | 180.0° |
| O31 | C30 | N21 | C3 | 0.7° | 0.0° |
| O31 | C30 | N29 | HN29 | 0.0° | 0.1° |
| C30 | N21 | C22 | N27 | 179.9° | 180.0° |
| C30 | N21 | C22 | C3 | 179.3° | 179.9° |
| C30 | N21 | C3 | C4 | 121.6° | 90.1° |
| C30 | N21 | C3 | C2 | 58.1° | 90.0° |
| N21 | C30 | N29 | HN29 | 179.7° | 180.0° |
| C28 | C26 | N27 | C22 | 180.0° | 180.0° |
| C26 | C28 | H283 | H282 | 120.0° | 120.0° |
| C26 | C28 | H283 | H281 | 120.0° | 120.0° |
| C26 | C28 | H282 | H281 | 120.0° | 120.0° |
| C26 | N27 | C22 | N21 | 179.7° | 180.0° |
| N27 | C26 | C28 | H283 | 179.9° | 90.0° |
| N27 | C26 | C28 | H282 | 60.1° | 150.0° |
| N27 | C26 | C28 | H281 | 59.9° | 30.0° |
| N27 | C22 | N21 | C3 | 0.7° | 0.0° |
| C22 | N21 | C3 | C4 | 57.6° | 90.0° |
| C22 | N21 | C3 | C2 | 122.8° | 89.9° |
| N21 | C3 | C4 | C2 | 179.6° | 179.9° |
| N21 | C3 | C2 | C1 | 0.3° | 0.3° |
| N21 | C3 | C4 | N5 | 179.8° | 180.0° |
| N21 | C3 | C2 | C7 | 179.7° | 179.5° |
| N21 | C3 | C4 | HC4 | 0.2° | 0.2° |
| C4 | C3 | C2 | C1 | 179.9° | 179.8° |
| C3 | C4 | N5 | HC4 | 180.0° | 179.8° |
| C4 | C3 | C2 | C7 | 0.1° | 0.6° |
| C3 | C4 | N5 | C6 | 0.2° | 0.2° |
| C3 | C2 | C1 | C7 | 180.0° | 179.1° |
| C2 | C3 | C4 | N5 | 0.2° | 0.1° |
| C3 | C2 | C7 | C6 | 0.0° | 0.8° |
| C3 | C2 | C7 | CL8 | 179.9° | 179.7° |
| C2 | C3 | C4 | HC4 | 179.8° | 179.7° |
| C3 | C2 | C1 | H1_3 | 90.0° | 89.2° |
| C3 | C2 | C1 | H1_2 | 150.0° | 30.9° |
| C3 | C2 | C1 | H1_1 | 30.0° | 150.9° |
| C1 | C2 | C7 | C6 | 180.0° | 180.0° |
| C1 | C2 | C7 | CL8 | 0.1° | 0.6° |
| C2 | C1 | H1_3 | H1_2 | 120.0° | 120.0° |
| C2 | C1 | H1_3 | H1_1 | 120.0° | 120.0° |
| C2 | C1 | H1_2 | H1_1 | 120.0° | 120.0° |
| C4 | N5 | C6 | C7 | 0.0° | 0.0° |
| C4 | N5 | C6 | O9 | 179.9° | 180.0° |
| C2 | C7 | C6 | N5 | 0.0° | 0.6° |
| C2 | C7 | C6 | CL8 | 179.9° | 179.5° |
| C2 | C7 | C6 | O9 | 180.0° | 179.5° |
| C7 | C2 | C1 | H1_3 | 90.0° | 90.0° |
| C7 | C2 | C1 | H1_2 | 30.0° | 150.0° |
| C7 | C2 | C1 | H1_1 | 150.0° | 30.0° |
| N5 | C6 | C7 | O9 | 179.9° | 180.0° |
| N5 | C6 | C7 | CL8 | 180.0° | 180.0° |
| N5 | C6 | O9 | C10 | 1.2° | 2.9° |
| C6 | N5 | C4 | HC4 | 179.8° | 180.0° |
| C7 | C6 | O9 | C10 | 178.8° | 177.2° |
| CL8 | C7 | C6 | O9 | 0.1° | 0.0° |
| C6 | O9 | C10 | C11 | 65.6° | 93.1° |
| C6 | O9 | C10 | C15 | 114.9° | 86.6° |
| O9 | C10 | C11 | C15 | 179.4° | 179.7° |
| O9 | C10 | C11 | C12 | 179.7° | 179.8° |
| O9 | C10 | C15 | C16 | 0.3° | 0.9° |
| O9 | C10 | C15 | C14 | 179.7° | 179.4° |
| O9 | C10 | C11 | HC11 | 0.3° | 0.2° |
| C10 | C11 | C12 | HC11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| C11 | C10 | C15 | C16 | 179.7° | 179.4° |
| C11 | C10 | C15 | C14 | 0.2° | 0.3° |
| C10 | C11 | C12 | HC12 | 179.8° | 179.8° |
| C12 | C11 | C10 | C15 | 0.3° | 0.1° |
| C11 | C12 | C13 | HC12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | HC13 | 179.9° | 180.0° |
| C10 | C15 | C16 | C20 | 47.2° | 77.4° |
| C10 | C15 | C16 | C14 | 180.0° | 179.7° |
| C10 | C15 | C14 | C13 | 0.1° | 0.5° |
| C10 | C15 | C16 | C17 | 165.3° | 164.5° |
| C10 | C15 | C16 | C19 | 77.9° | 46.3° |
| C10 | C15 | C14 | O18 | 180.0° | 179.0° |
| C15 | C10 | C11 | HC11 | 179.7° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.4° |
| C12 | C13 | C14 | HC13 | 180.0° | 180.0° |
| C12 | C13 | C14 | O18 | 179.9° | 179.0° |
| C13 | C12 | C11 | HC11 | 179.8° | 179.8° |
| C20 | C16 | C15 | C17 | 118.1° | 118.1° |
| C20 | C16 | C15 | C19 | 125.1° | 123.7° |
| C20 | C16 | C15 | C14 | 132.8° | 102.9° |
| C20 | C16 | C17 | C19 | 122.4° | 123.7° |
| C20 | C16 | C17 | O18 | 146.0° | 92.9° |
| C20 | C16 | C17 | H171 | 94.0° | 148.7° |
| C20 | C16 | C17 | H172 | 26.1° | 25.5° |
| C16 | C20 | H203 | H202 | 120.0° | 120.0° |
| C16 | C20 | H203 | H201 | 120.0° | 119.9° |
| C16 | C20 | H202 | H201 | 120.0° | 120.0° |
| C20 | C16 | C19 | H193 | 180.0° | 63.7° |
| C20 | C16 | C19 | H192 | 60.0° | 56.2° |
| C20 | C16 | C19 | H191 | 60.0° | 176.3° |
| C16 | C15 | C14 | C13 | 179.9° | 179.3° |
| C15 | C16 | C17 | C19 | 116.1° | 118.2° |
| C16 | C15 | C14 | O18 | 0.1° | 1.3° |
| C15 | C16 | C17 | O18 | 24.5° | 25.2° |
| C15 | C16 | C17 | H171 | 144.5° | 93.1° |
| C15 | C16 | C17 | H172 | 95.4° | 143.6° |
| C15 | C16 | C20 | H203 | 180.0° | 59.9° |
| C15 | C16 | C20 | H202 | 60.0° | 179.9° |
| C15 | C16 | C20 | H201 | 60.0° | 60.0° |
| C15 | C16 | C19 | H193 | 51.5° | 60.0° |
| C15 | C16 | C19 | H192 | 68.4° | 180.0° |
| C15 | C16 | C19 | H191 | 171.6° | 60.0° |
| C15 | C14 | C13 | O18 | 179.9° | 179.4° |
| C14 | C15 | C16 | C17 | 14.7° | 15.2° |
| C14 | C15 | C16 | C19 | 102.0° | 133.4° |
| C15 | C14 | O18 | C17 | 15.9° | 19.2° |
| C15 | C14 | C13 | HC13 | 180.0° | 179.6° |
| C13 | C14 | O18 | C17 | 164.2° | 161.4° |
| C14 | C13 | C12 | HC12 | 179.9° | 180.0° |
| C16 | C17 | O18 | C14 | 25.4° | 27.8° |
| C16 | C17 | O18 | H171 | 119.9° | 118.4° |
| C16 | C17 | O18 | H172 | 119.9° | 118.5° |
| C16 | C17 | H171 | H172 | 120.2° | 123.4° |
| C17 | C16 | C20 | H203 | 69.2° | 52.6° |
| C17 | C16 | C20 | H202 | 170.8° | 67.4° |
| C17 | C16 | C20 | H201 | 50.8° | 172.5° |
| C17 | C16 | C19 | H193 | 56.8° | 172.6° |
| C17 | C16 | C19 | H192 | 176.7° | 67.5° |
| C17 | C16 | C19 | H191 | 63.3° | 52.6° |
| C19 | C16 | C17 | O18 | 91.6° | 143.4° |
| C19 | C16 | C17 | H171 | 28.4° | 25.1° |
| C19 | C16 | C17 | H172 | 148.5° | 98.2° |
| C19 | C16 | C20 | H203 | 54.3° | 176.3° |
| C19 | C16 | C20 | H202 | 65.7° | 56.3° |
| C19 | C16 | C20 | H201 | 174.2° | 63.8° |
| C16 | C19 | H193 | H192 | 120.0° | 120.0° |
| C16 | C19 | H193 | H191 | 120.0° | 120.0° |
| C16 | C19 | H192 | H191 | 120.0° | 120.0° |
| O18 | C14 | C13 | HC13 | 0.1° | 1.0° |
| C14 | O18 | C17 | H171 | 145.3° | 90.6° |
| C14 | O18 | C17 | H172 | 94.5° | 146.3° |
| O18 | C17 | H171 | H172 | 120.2° | 123.2° |
| HC13 | C13 | C12 | HC12 | 0.1° | 0.0° |
| H203 | C20 | H202 | H201 | 120.0° | 120.0° |
| H283 | C28 | H282 | H281 | 120.0° | 120.0° |
| H1_3 | C1 | H1_2 | H1_1 | 120.0° | 120.0° |
| HC11 | C11 | C12 | HC12 | 0.2° | 0.2° |
| H193 | C19 | H192 | H191 | 120.0° | 120.0° |
