IW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | O4 | sing | 1.36Å | 1.40Å | |
| C2 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | O6 | sing | 1.36Å | 1.38Å | |
| C3 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| O4 | C8 | sing | 1.43Å | 1.46Å | |
| N5 | C9 | doub | 1.33Å | 1.40Å | Aromatic |
| O6 | C10 | sing | 1.43Å | 1.46Å | |
| N7 | C9 | sing | 1.32Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | N12 | sing | 1.39Å | 1.44Å | |
| C10 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| N12 | H5 | sing | 0.97Å | 1.00Å | |
| N12 | H6 | sing | 0.97Å | 1.00Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 116.3° | 118.4° |
| C2 | C1 | O4 | 117.2° | 120.8° |
| C1 | C2 | N5 | 121.1° | 119.1° |
| C1 | C2 | O6 | 119.9° | 120.5° |
| C3 | C1 | O4 | 126.5° | 120.8° |
| C1 | C3 | N7 | 125.3° | 119.2° |
| C1 | C3 | H13 | 117.3° | 120.4° |
| C1 | O4 | C8 | 116.5° | 117.0° |
| N5 | C2 | O6 | 119.0° | 120.4° |
| C2 | N5 | C9 | 118.6° | 120.6° |
| C2 | O6 | C10 | 112.1° | 117.0° |
| C3 | N7 | C9 | 114.9° | 120.9° |
| N7 | C3 | H13 | 117.3° | 120.3° |
| O4 | C8 | C11 | 107.7° | 109.4° |
| O4 | C8 | H1 | 109.9° | 109.4° |
| O4 | C8 | H2 | 109.9° | 109.5° |
| N5 | C9 | N7 | 123.8° | 121.7° |
| N5 | C9 | N12 | 115.5° | 119.1° |
| O6 | C10 | C13 | 111.5° | 109.5° |
| O6 | C10 | H3 | 109.0° | 109.4° |
| O6 | C10 | H4 | 109.0° | 109.5° |
| N7 | C9 | N12 | 120.8° | 119.2° |
| C8 | C11 | C14 | 109.7° | 109.5° |
| C11 | C8 | H1 | 109.9° | 109.5° |
| C11 | C8 | H2 | 109.9° | 109.5° |
| C8 | C11 | H14 | 109.4° | 109.5° |
| C8 | C11 | H15 | 109.4° | 109.5° |
| C9 | N12 | H5 | 109.5° | 120.0° |
| C9 | N12 | H6 | 109.5° | 120.1° |
| C13 | C10 | H3 | 108.9° | 109.5° |
| C13 | C10 | H4 | 109.0° | 109.5° |
| C10 | C13 | H7 | 109.5° | 109.5° |
| C10 | C13 | H8 | 109.4° | 109.5° |
| C10 | C13 | H9 | 109.5° | 109.5° |
| C11 | C14 | C15 | 109.2° | 109.5° |
| C14 | C11 | H14 | 109.4° | 109.5° |
| C14 | C11 | H15 | 109.4° | 109.4° |
| C11 | C14 | H16 | 109.5° | 109.4° |
| C11 | C14 | H17 | 109.5° | 109.5° |
| C14 | C15 | H10 | 109.5° | 109.5° |
| C14 | C15 | H11 | 109.5° | 109.5° |
| C14 | C15 | H12 | 109.4° | 109.5° |
| C15 | C14 | H16 | 109.5° | 109.5° |
| C15 | C14 | H17 | 109.6° | 109.5° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | N12 | H6 | 109.5° | 120.0° |
| H7 | C13 | H8 | 109.4° | 109.5° |
| H7 | C13 | H9 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.4° |
| H10 | C15 | H11 | 109.4° | 109.4° |
| H10 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | O4 | 177.9° | 179.8° |
| C1 | C2 | N5 | O6 | 178.8° | 180.0° |
| C2 | C1 | C3 | N7 | 2.7° | 0.0° |
| C2 | C1 | O4 | C8 | 176.4° | 180.0° |
| C1 | C2 | N5 | C9 | 1.5° | 0.0° |
| C1 | C2 | O6 | C10 | 152.2° | 180.0° |
| C2 | C1 | C3 | H13 | 177.3° | 180.0° |
| C3 | C1 | C2 | N5 | 0.4° | 0.0° |
| C3 | C1 | C2 | O6 | 179.2° | 179.9° |
| C1 | C3 | N7 | H13 | 180.0° | 180.0° |
| C3 | C1 | O4 | C8 | 1.4° | 0.2° |
| C1 | C3 | N7 | C9 | 2.6° | 0.0° |
| O4 | C1 | C2 | N5 | 178.5° | 179.8° |
| O4 | C1 | C2 | O6 | 2.7° | 0.3° |
| O4 | C1 | C3 | N7 | 179.4° | 179.8° |
| C1 | O4 | C8 | C11 | 175.6° | 180.0° |
| C1 | O4 | C8 | H1 | 55.8° | 60.1° |
| C1 | O4 | C8 | H2 | 64.7° | 60.0° |
| O4 | C1 | C3 | H13 | 0.6° | 0.2° |
| N5 | C2 | O6 | C10 | 26.5° | 0.1° |
| C2 | N5 | C9 | N7 | 1.6° | 0.0° |
| C2 | N5 | C9 | N12 | 179.0° | 180.0° |
| O6 | C2 | N5 | C9 | 177.3° | 180.0° |
| C2 | O6 | C10 | C13 | 155.8° | 180.0° |
| C2 | O6 | C10 | H3 | 83.9° | 60.0° |
| C2 | O6 | C10 | H4 | 35.5° | 60.0° |
| C3 | N7 | C9 | N5 | 0.5° | 0.0° |
| C3 | N7 | C9 | N12 | 178.9° | 180.0° |
| O4 | C8 | C11 | H1 | 119.7° | 119.9° |
| O4 | C8 | C11 | H2 | 119.7° | 120.0° |
| O4 | C8 | C11 | C14 | 95.6° | 180.0° |
| O4 | C8 | H1 | H2 | 120.9° | 120.0° |
| O4 | C8 | C11 | H14 | 144.4° | 60.1° |
| O4 | C8 | C11 | H15 | 24.5° | 60.0° |
| N5 | C9 | N7 | N12 | 179.4° | 180.0° |
| N5 | C9 | N12 | H5 | 0.0° | 0.1° |
| N5 | C9 | N12 | H6 | 120.0° | 180.0° |
| O6 | C10 | C13 | H3 | 120.3° | 120.0° |
| O6 | C10 | C13 | H4 | 120.3° | 120.0° |
| O6 | C10 | H3 | H4 | 119.1° | 120.0° |
| O6 | C10 | C13 | H7 | 180.0° | 60.0° |
| O6 | C10 | C13 | H8 | 60.0° | 179.9° |
| O6 | C10 | C13 | H9 | 60.0° | 60.0° |
| N7 | C9 | N12 | H5 | 179.4° | 180.0° |
| N7 | C9 | N12 | H6 | 60.5° | 0.0° |
| C9 | N7 | C3 | H13 | 177.4° | 180.0° |
| C8 | C11 | C14 | H14 | 120.0° | 120.0° |
| C8 | C11 | C14 | H15 | 120.0° | 120.0° |
| C8 | C11 | C14 | C15 | 118.6° | 180.0° |
| C11 | C8 | H1 | H2 | 120.8° | 120.1° |
| C8 | C11 | H14 | H15 | 119.9° | 120.1° |
| C8 | C11 | C14 | H16 | 1.3° | 60.0° |
| C8 | C11 | C14 | H17 | 121.4° | 60.0° |
| C9 | N12 | H5 | H6 | 120.0° | 179.9° |
| C13 | C10 | H3 | H4 | 119.1° | 120.0° |
| C10 | C13 | H7 | H8 | 120.0° | 120.1° |
| C10 | C13 | H7 | H9 | 120.0° | 120.0° |
| C10 | C13 | H8 | H9 | 120.0° | 120.0° |
| C11 | C14 | C15 | H16 | 119.9° | 120.0° |
| C11 | C14 | C15 | H17 | 120.0° | 120.0° |
| C14 | C11 | C8 | H1 | 24.2° | 60.0° |
| C14 | C11 | C8 | H2 | 144.7° | 60.0° |
| C11 | C14 | C15 | H10 | 180.0° | 60.0° |
| C11 | C14 | C15 | H11 | 60.0° | 60.0° |
| C11 | C14 | C15 | H12 | 60.0° | 180.0° |
| C14 | C11 | H14 | H15 | 119.9° | 120.0° |
| C11 | C14 | H16 | H17 | 120.1° | 120.0° |
| C14 | C15 | H10 | H11 | 120.0° | 120.0° |
| C14 | C15 | H10 | H12 | 120.0° | 120.0° |
| C14 | C15 | H11 | H12 | 120.0° | 120.0° |
| C15 | C14 | C11 | H14 | 121.3° | 60.0° |
| C15 | C14 | C11 | H15 | 1.4° | 60.0° |
| C15 | C14 | H16 | H17 | 120.1° | 120.0° |
| H1 | C8 | C11 | H14 | 95.9° | 180.0° |
| H1 | C8 | C11 | H15 | 144.2° | 59.9° |
| H2 | C8 | C11 | H14 | 24.7° | 59.9° |
| H2 | C8 | C11 | H15 | 95.2° | 180.0° |
| H3 | C10 | C13 | H7 | 59.7° | 180.0° |
| H3 | C10 | C13 | H8 | 179.7° | 60.0° |
| H3 | C10 | C13 | H9 | 60.3° | 60.0° |
| H4 | C10 | C13 | H7 | 59.7° | 60.0° |
| H4 | C10 | C13 | H8 | 60.3° | 60.1° |
| H4 | C10 | C13 | H9 | 179.7° | 180.0° |
| H7 | C13 | H8 | H9 | 120.0° | 120.0° |
| H10 | C15 | H11 | H12 | 120.0° | 120.0° |
| H10 | C15 | C14 | H16 | 60.1° | 60.0° |
| H10 | C15 | C14 | H17 | 60.0° | 180.0° |
| H11 | C15 | C14 | H16 | 179.9° | 180.0° |
| H11 | C15 | C14 | H17 | 60.0° | 60.0° |
| H12 | C15 | C14 | H16 | 59.9° | 60.0° |
| H12 | C15 | C14 | H17 | 180.0° | 60.0° |
| H14 | C11 | C14 | H16 | 118.7° | 60.0° |
| H14 | C11 | C14 | H17 | 1.4° | 180.0° |
| H15 | C11 | C14 | H16 | 121.4° | 180.0° |
| H15 | C11 | C14 | H17 | 118.6° | 60.0° |
