X9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.48Å | 1.39Å | |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| N1 | O1 | doub | 1.22Å | 1.34Å | |
| C2 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C7 | sing | 1.35Å | 1.35Å | |
| N2 | H1N2 | sing | 0.97Å | 1.00Å | |
| N2 | H2N2 | sing | 0.97Å | 1.00Å | |
| O2 | N1 | sing | 1.22Å | 1.34Å | |
| C3 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.46Å | Aromatic |
| N3 | C4 | sing | 1.39Å | 1.34Å | |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O3 | C7 | doub | 1.22Å | 1.34Å | |
| C4 | C5 | doub | 1.39Å | 1.46Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C3 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.47Å | |
| C13 | C12 | doub | 1.40Å | 1.45Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | O16 | sing | 1.35Å | 1.26Å | |
| O17 | C15 | doub | 1.21Å | 1.25Å | |
| O16 | H131 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C6 | 121.0° | 119.8° |
| C1 | N1 | O1 | 121.0° | 120.0° |
| N1 | C1 | C2 | 120.3° | 119.8° |
| C1 | N1 | O2 | 120.9° | 120.0° |
| C6 | C1 | C2 | 118.7° | 120.3° |
| C1 | C6 | C5 | 121.1° | 120.4° |
| C1 | C6 | H6 | 119.4° | 119.8° |
| O1 | N1 | O2 | 118.1° | 120.0° |
| C1 | C2 | H2 | 119.2° | 120.0° |
| C1 | C2 | C3 | 121.5° | 119.9° |
| H2 | C2 | C3 | 119.2° | 120.1° |
| C7 | N2 | H1N2 | 120.0° | 120.1° |
| C7 | N2 | H2N2 | 120.0° | 120.0° |
| N2 | C7 | O3 | 119.8° | 120.0° |
| N2 | C7 | C3 | 121.1° | 120.0° |
| H1N2 | N2 | H2N2 | 120.0° | 119.9° |
| C2 | C3 | C4 | 120.4° | 119.6° |
| C2 | C3 | C7 | 116.9° | 120.2° |
| C3 | C4 | N3 | 119.7° | 120.2° |
| C3 | C4 | C5 | 116.9° | 119.6° |
| C4 | C3 | C7 | 122.7° | 120.2° |
| C4 | N3 | C8 | 127.7° | 120.0° |
| C4 | N3 | HN3 | 103.8° | 120.0° |
| N3 | C4 | C5 | 123.4° | 120.2° |
| C8 | N3 | HN3 | 103.8° | 120.0° |
| N3 | C8 | C9 | 115.1° | 109.5° |
| N3 | C8 | H18 | 107.6° | 109.4° |
| N3 | C8 | H28 | 107.6° | 109.5° |
| O3 | C7 | C3 | 119.1° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.1° |
| C4 | C5 | H5 | 119.3° | 119.9° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C5 | C6 | H6 | 119.5° | 119.8° |
| C9 | C8 | H18 | 107.6° | 109.5° |
| C9 | C8 | H28 | 107.7° | 109.5° |
| C8 | C9 | C10 | 119.2° | 119.8° |
| C8 | C9 | C14 | 121.0° | 119.8° |
| H18 | C8 | H28 | 111.2° | 109.4° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C9 | C10 | H10 | 119.8° | 119.9° |
| C10 | C9 | C14 | 119.8° | 120.4° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C10 | C11 | C12 | 120.9° | 119.9° |
| H11 | C11 | C12 | 119.5° | 120.1° |
| C11 | C12 | C15 | 118.0° | 120.1° |
| C11 | C12 | C13 | 118.4° | 119.7° |
| C15 | C12 | C13 | 123.6° | 120.2° |
| C12 | C15 | O16 | 119.5° | 120.0° |
| C12 | C15 | O17 | 117.8° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.1° |
| C12 | C13 | C14 | 120.3° | 119.8° |
| H13 | C13 | C14 | 119.8° | 120.0° |
| C9 | C14 | C13 | 120.2° | 120.1° |
| C9 | C14 | H14 | 119.9° | 120.0° |
| C13 | C14 | H14 | 119.9° | 119.9° |
| O16 | C15 | O17 | 122.7° | 120.0° |
| C15 | O16 | H131 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C6 | C2 | 179.8° | 179.7° |
| C1 | N1 | O1 | O2 | 180.0° | 180.0° |
| N1 | C1 | C2 | H2 | 0.3° | 0.0° |
| N1 | C1 | C2 | C3 | 179.7° | 180.0° |
| N1 | C1 | C6 | C5 | 179.6° | 179.8° |
| N1 | C1 | C6 | H6 | 0.4° | 0.0° |
| C6 | C1 | N1 | O1 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C6 | C1 | N1 | O2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| O1 | N1 | C1 | C2 | 179.9° | 179.7° |
| C1 | C2 | H2 | C3 | 180.0° | 180.0° |
| C2 | C1 | N1 | O2 | 0.1° | 0.3° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C1 | C2 | C3 | C7 | 179.1° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C7 | 0.8° | 0.0° |
| C7 | N2 | H1N2 | H2N2 | 180.0° | 180.0° |
| N2 | C7 | C3 | C2 | 32.3° | 5.9° |
| N2 | C7 | C3 | C4 | 146.8° | 174.1° |
| N2 | C7 | O3 | C3 | 177.7° | 180.0° |
| H1N2 | N2 | C7 | O3 | 0.0° | 0.0° |
| H1N2 | N2 | C7 | C3 | 177.7° | 180.0° |
| H2N2 | N2 | C7 | O3 | 180.0° | 180.0° |
| H2N2 | N2 | C7 | C3 | 2.4° | 0.0° |
| C2 | C3 | C4 | C7 | 179.1° | 180.0° |
| C2 | C3 | C4 | N3 | 179.6° | 180.0° |
| C2 | C3 | C7 | O3 | 150.0° | 174.1° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C4 | N3 | C5 | 179.8° | 180.0° |
| C3 | C4 | N3 | C8 | 176.5° | 174.4° |
| C3 | C4 | N3 | HN3 | 63.4° | 5.6° |
| C4 | C3 | C7 | O3 | 30.9° | 5.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | N3 | C8 | HN3 | 120.0° | 180.0° |
| N3 | C4 | C5 | C6 | 179.6° | 179.7° |
| N3 | C4 | C5 | H5 | 0.4° | 0.1° |
| N3 | C4 | C3 | C7 | 0.6° | 0.1° |
| C4 | N3 | C8 | C9 | 79.2° | 180.0° |
| C4 | N3 | C8 | H18 | 160.8° | 60.0° |
| C4 | N3 | C8 | H28 | 40.9° | 59.9° |
| C8 | N3 | C4 | C5 | 3.2° | 5.6° |
| N3 | C8 | C9 | H18 | 120.0° | 120.0° |
| N3 | C8 | C9 | H28 | 120.0° | 120.0° |
| N3 | C8 | H18 | H28 | 117.7° | 119.9° |
| N3 | C8 | C9 | C10 | 122.6° | 90.0° |
| N3 | C8 | C9 | C14 | 57.9° | 90.3° |
| HN3 | N3 | C4 | C5 | 116.8° | 174.4° |
| HN3 | N3 | C8 | C9 | 40.9° | 0.0° |
| HN3 | N3 | C8 | H18 | 79.1° | 120.0° |
| HN3 | N3 | C8 | H28 | 160.9° | 120.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C5 | C4 | C3 | C7 | 179.2° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C9 | C8 | H18 | H28 | 117.7° | 120.1° |
| C8 | C9 | C10 | C14 | 179.4° | 179.7° |
| C8 | C9 | C10 | C11 | 179.5° | 180.0° |
| C8 | C9 | C10 | H10 | 0.6° | 0.1° |
| C8 | C9 | C14 | C13 | 179.4° | 179.7° |
| C8 | C9 | C14 | H14 | 0.6° | 0.1° |
| H18 | C8 | C9 | C10 | 117.4° | 30.0° |
| H18 | C8 | C9 | C14 | 62.0° | 149.7° |
| H28 | C8 | C9 | C10 | 2.6° | 150.0° |
| H28 | C8 | C9 | C14 | 177.9° | 29.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C14 | C13 | 0.0° | 0.6° |
| C10 | C9 | C14 | H14 | 179.9° | 179.8° |
| C10 | C11 | H11 | C12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C9 | C14 | 0.0° | 0.3° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H10 | C10 | C11 | C12 | 179.9° | 179.9° |
| H10 | C10 | C9 | C14 | 180.0° | 179.8° |
| H11 | C11 | C12 | C15 | 0.3° | 0.0° |
| H11 | C11 | C12 | C13 | 179.8° | 180.0° |
| C11 | C12 | C15 | C13 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C15 | O16 | 0.1° | 180.0° |
| C11 | C12 | C15 | O17 | 179.8° | 0.0° |
| C15 | C12 | C13 | H13 | 0.2° | 0.0° |
| C15 | C12 | C13 | C14 | 179.8° | 179.7° |
| C12 | C15 | O16 | O17 | 180.0° | 180.0° |
| C12 | C15 | O16 | H131 | 180.0° | 179.9° |
| C12 | C13 | H13 | C14 | 180.0° | 179.7° |
| C12 | C13 | C14 | C9 | 0.0° | 0.6° |
| C12 | C13 | C14 | H14 | 180.0° | 179.8° |
| C13 | C12 | C15 | O16 | 180.0° | 0.0° |
| C13 | C12 | C15 | O17 | 0.0° | 180.0° |
| H13 | C13 | C14 | C9 | 180.0° | 179.7° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| C9 | C14 | C13 | H14 | 180.0° | 179.6° |
| O17 | C15 | O16 | H131 | 0.0° | 0.1° |
