9XT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | sing | 1.40Å | 1.39Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N2 | sing | 1.46Å | 1.47Å | |
| N2 | N3 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.29Å | Aromatic |
| C12 | N6 | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| N6 | C11 | sing | 1.32Å | 1.32Å | Aromatic |
| N4 | C9 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C11 | N7 | sing | 1.38Å | 1.39Å | |
| C11 | N5 | doub | 1.33Å | 1.32Å | Aromatic |
| C10 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| C10 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | O1 | sing | 1.35Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| O1 | C16 | sing | 1.34Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.35Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| N7 | H14 | sing | 0.97Å | 1.00Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | C2 | 119.8° | 120.1° |
| N1 | C7 | C6 | 120.2° | 120.1° |
| C7 | N1 | H1 | 109.5° | 120.0° |
| C7 | N1 | H2 | 109.5° | 120.0° |
| C1 | C2 | C7 | 119.7° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C2 | C1 | H10 | 109.4° | 109.4° |
| C2 | C7 | C6 | 119.9° | 119.9° |
| C7 | C2 | C3 | 120.1° | 119.9° |
| C7 | C6 | C5 | 119.7° | 119.9° |
| C7 | C6 | H4 | 120.1° | 120.1° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H13 | 120.0° | 119.9° |
| C6 | C5 | C4 | 120.4° | 120.1° |
| C6 | C5 | H3 | 119.8° | 119.9° |
| C5 | C6 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.2° |
| C3 | C4 | C8 | 120.1° | 119.9° |
| C4 | C3 | H13 | 120.0° | 120.0° |
| C5 | C4 | C8 | 119.9° | 119.9° |
| C4 | C5 | H3 | 119.8° | 120.0° |
| C4 | C8 | N2 | 114.1° | 109.5° |
| C4 | C8 | H5 | 108.3° | 109.4° |
| C4 | C8 | H6 | 108.3° | 109.4° |
| C8 | N2 | N3 | 126.7° | 126.7° |
| C8 | N2 | C12 | 127.1° | 126.7° |
| N2 | C8 | H5 | 108.3° | 109.5° |
| N2 | C8 | H6 | 108.3° | 109.5° |
| N3 | N2 | C12 | 106.2° | 106.6° |
| N2 | N3 | N4 | 109.7° | 109.4° |
| N2 | C12 | N6 | 135.2° | 134.7° |
| N2 | C12 | C9 | 106.2° | 106.0° |
| N3 | N4 | C9 | 110.2° | 110.2° |
| N6 | C12 | C9 | 118.6° | 119.3° |
| C12 | N6 | C11 | 121.3° | 120.7° |
| C12 | C9 | N4 | 107.7° | 107.8° |
| C12 | C9 | C10 | 117.8° | 118.0° |
| N6 | C11 | N7 | 119.8° | 118.8° |
| N6 | C11 | N5 | 122.4° | 122.4° |
| N4 | C9 | C10 | 134.5° | 134.1° |
| C9 | C10 | N5 | 118.9° | 118.5° |
| C9 | C10 | C13 | 121.9° | 120.8° |
| N7 | C11 | N5 | 117.9° | 118.8° |
| C11 | N7 | H14 | 109.5° | 120.0° |
| C11 | N7 | H15 | 109.5° | 120.0° |
| C11 | N5 | C10 | 121.0° | 121.2° |
| N5 | C10 | C13 | 119.1° | 120.8° |
| C10 | C13 | C14 | 126.0° | 126.0° |
| C10 | C13 | O1 | 125.5° | 126.0° |
| C14 | C13 | O1 | 108.5° | 108.1° |
| C13 | C14 | C15 | 106.5° | 106.7° |
| C13 | C14 | H11 | 126.7° | 126.6° |
| C13 | O1 | C16 | 108.9° | 109.4° |
| C14 | C15 | C16 | 107.2° | 107.1° |
| C14 | C15 | H7 | 126.4° | 126.4° |
| C15 | C14 | H11 | 126.8° | 126.6° |
| O1 | C16 | C15 | 108.8° | 108.8° |
| O1 | C16 | H12 | 125.6° | 125.6° |
| C16 | C15 | H7 | 126.4° | 126.5° |
| C15 | C16 | H12 | 125.6° | 125.6° |
| H1 | N1 | H2 | 109.4° | 120.0° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H14 | N7 | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C2 | C1 | 0.1° | 0.0° |
| N1 | C7 | C2 | C6 | 180.0° | 180.0° |
| N1 | C7 | C2 | C3 | 179.9° | 179.7° |
| N1 | C7 | C6 | C5 | 179.9° | 180.0° |
| C7 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C7 | C6 | H4 | 0.1° | 0.0° |
| C1 | C2 | C7 | C3 | 179.8° | 179.7° |
| C1 | C2 | C7 | C6 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 179.8° | 179.7° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H13 | 0.2° | 0.3° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C7 | N1 | H1 | 180.0° | 0.0° |
| C2 | C7 | N1 | H2 | 60.0° | 179.7° |
| C2 | C7 | C6 | H4 | 179.9° | 179.9° |
| C7 | C2 | C1 | H8 | 89.9° | 90.0° |
| C7 | C2 | C1 | H9 | 150.1° | 150.0° |
| C7 | C2 | C1 | H10 | 30.1° | 30.0° |
| C7 | C2 | C3 | H13 | 179.6° | 180.0° |
| C6 | C7 | C2 | C3 | 0.0° | 0.3° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C7 | N1 | H1 | 0.0° | 180.0° |
| C6 | C7 | N1 | H2 | 120.0° | 0.2° |
| C7 | C6 | C5 | H3 | 179.5° | 180.0° |
| C2 | C3 | C4 | H13 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.8° | 0.6° |
| C2 | C3 | C4 | C8 | 179.8° | 179.7° |
| C3 | C2 | C1 | H8 | 89.9° | 90.3° |
| C3 | C2 | C1 | H9 | 30.1° | 29.7° |
| C3 | C2 | C1 | H10 | 150.1° | 149.8° |
| C6 | C5 | C4 | C3 | 0.9° | 0.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C8 | 179.9° | 180.0° |
| C3 | C4 | C5 | C8 | 179.0° | 179.7° |
| C3 | C4 | C8 | N2 | 95.6° | 89.7° |
| C3 | C4 | C5 | H3 | 179.1° | 179.7° |
| C3 | C4 | C8 | H5 | 25.1° | 30.3° |
| C3 | C4 | C8 | H6 | 143.7° | 150.3° |
| C5 | C4 | C8 | N2 | 85.4° | 90.0° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C5 | C4 | C8 | H5 | 153.9° | 150.0° |
| C5 | C4 | C8 | H6 | 35.3° | 30.0° |
| C5 | C4 | C3 | H13 | 179.2° | 180.0° |
| C4 | C8 | N2 | H5 | 120.7° | 120.0° |
| C4 | C8 | N2 | H6 | 120.7° | 120.0° |
| C4 | C8 | N2 | N3 | 76.5° | 90.0° |
| C4 | C8 | N2 | C12 | 105.4° | 90.0° |
| C8 | C4 | C5 | H3 | 0.1° | 0.0° |
| C4 | C8 | H5 | H6 | 117.9° | 119.9° |
| C8 | C4 | C3 | H13 | 0.2° | 0.3° |
| C8 | N2 | N3 | C12 | 178.5° | 180.0° |
| C8 | N2 | N3 | N4 | 179.0° | 180.0° |
| C8 | N2 | C12 | N6 | 1.2° | 0.0° |
| C8 | N2 | C12 | C9 | 179.1° | 180.0° |
| N2 | C8 | H5 | H6 | 117.9° | 120.1° |
| N3 | N2 | C12 | N6 | 179.6° | 180.0° |
| N3 | N2 | C12 | C9 | 0.6° | 0.0° |
| N2 | N3 | N4 | C9 | 0.3° | 0.0° |
| N3 | N2 | C8 | H5 | 162.8° | 30.0° |
| N3 | N2 | C8 | H6 | 44.2° | 150.1° |
| C12 | N2 | N3 | N4 | 0.6° | 0.0° |
| N2 | C12 | N6 | C9 | 179.7° | 180.0° |
| N2 | C12 | N6 | C11 | 179.4° | 180.0° |
| N2 | C12 | C9 | N4 | 0.5° | 0.0° |
| N2 | C12 | C9 | C10 | 179.7° | 180.0° |
| C12 | N2 | C8 | H5 | 15.3° | 150.0° |
| C12 | N2 | C8 | H6 | 134.0° | 30.0° |
| N3 | N4 | C9 | C12 | 0.1° | 0.0° |
| N3 | N4 | C9 | C10 | 179.9° | 180.0° |
| N6 | C12 | C9 | N4 | 179.7° | 180.0° |
| N6 | C12 | C9 | C10 | 0.1° | 0.0° |
| C12 | N6 | C11 | N7 | 179.6° | 180.0° |
| C12 | N6 | C11 | N5 | 0.4° | 0.1° |
| C9 | C12 | N6 | C11 | 0.3° | 0.0° |
| C12 | C9 | N4 | C10 | 179.7° | 180.0° |
| C12 | C9 | C10 | N5 | 0.2° | 0.0° |
| C12 | C9 | C10 | C13 | 179.6° | 179.9° |
| N6 | C11 | N7 | N5 | 180.0° | 179.9° |
| N6 | C11 | N5 | C10 | 0.1° | 0.1° |
| N6 | C11 | N7 | H14 | 0.0° | 179.9° |
| N6 | C11 | N7 | H15 | 120.0° | 0.1° |
| N4 | C9 | C10 | N5 | 179.9° | 180.0° |
| N4 | C9 | C10 | C13 | 0.7° | 0.1° |
| C9 | C10 | N5 | C11 | 0.1° | 0.1° |
| C9 | C10 | N5 | C13 | 179.5° | 179.9° |
| C9 | C10 | C13 | C14 | 6.4° | 145.0° |
| C9 | C10 | C13 | O1 | 173.2° | 35.1° |
| N7 | C11 | N5 | C10 | 179.9° | 180.0° |
| C11 | N7 | H14 | H15 | 120.0° | 180.0° |
| C11 | N5 | C10 | C13 | 179.6° | 179.9° |
| N5 | C11 | N7 | H14 | 180.0° | 0.0° |
| N5 | C11 | N7 | H15 | 60.1° | 180.0° |
| N5 | C10 | C13 | C14 | 174.1° | 35.1° |
| N5 | C10 | C13 | O1 | 6.3° | 144.7° |
| C10 | C13 | C14 | O1 | 179.7° | 179.8° |
| C10 | C13 | C14 | C15 | 179.7° | 180.0° |
| C10 | C13 | O1 | C16 | 179.8° | 180.0° |
| C10 | C13 | C14 | H11 | 0.3° | 0.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C14 | C13 | O1 | C16 | 0.1° | 0.2° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H7 | 179.9° | 179.9° |
| O1 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | O1 | C16 | C15 | 0.2° | 0.1° |
| O1 | C13 | C14 | H11 | 180.0° | 179.8° |
| C13 | O1 | C16 | H12 | 179.8° | 179.9° |
| C14 | C15 | C16 | O1 | 0.2° | 0.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | H12 | 179.9° | 180.0° |
| O1 | C16 | C15 | H12 | 180.0° | 180.0° |
| O1 | C16 | C15 | H7 | 179.9° | 180.0° |
| C16 | C15 | C14 | H11 | 179.9° | 179.8° |
| H3 | C5 | C6 | H4 | 0.5° | 0.0° |
| H7 | C15 | C14 | H11 | 0.1° | 0.2° |
| H7 | C15 | C16 | H12 | 0.1° | 0.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
