9H5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I1 | C3 | sing | 2.10Å | 2.14Å | |
| C12 | N2 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| O2 | C11 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C11 | sing | 1.35Å | 1.39Å | |
| N2 | C15 | sing | 1.47Å | 1.47Å | |
| C11 | C1 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | N3 | sing | 1.47Å | 1.52Å | |
| N3 | C14 | sing | 1.47Å | 1.52Å | |
| N3 | C16 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.38Å | |
| N1 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | I2 | sing | 2.09Å | 2.14Å | |
| C10 | C9 | doub | 1.35Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I1 | C3 | C2 | 116.3° | 119.9° |
| I1 | C3 | C4 | 126.1° | 119.8° |
| N2 | C12 | C13 | 110.0° | 108.5° |
| C12 | N2 | C11 | 118.1° | 120.9° |
| C12 | N2 | C15 | 115.3° | 118.3° |
| N2 | C12 | H9 | 109.3° | 109.6° |
| N2 | C12 | H10 | 109.4° | 109.6° |
| C12 | C13 | N3 | 109.3° | 109.3° |
| C12 | C13 | H5 | 109.5° | 109.4° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C13 | C12 | H9 | 109.4° | 109.7° |
| C13 | C12 | H10 | 109.3° | 109.6° |
| O2 | C11 | N2 | 122.2° | 120.0° |
| O2 | C11 | C1 | 115.5° | 120.0° |
| C3 | C2 | C1 | 121.1° | 120.0° |
| C2 | C3 | C4 | 117.5° | 120.3° |
| C3 | C2 | H17 | 119.4° | 120.0° |
| C2 | C1 | C11 | 118.1° | 120.1° |
| C2 | C1 | C6 | 121.0° | 119.8° |
| C1 | C2 | H17 | 119.5° | 120.0° |
| C11 | N2 | C15 | 126.6° | 120.9° |
| N2 | C11 | C1 | 122.3° | 120.0° |
| N2 | C15 | C14 | 112.7° | 108.5° |
| N2 | C15 | H7 | 108.7° | 109.6° |
| N2 | C15 | H8 | 108.7° | 109.8° |
| C11 | C1 | C6 | 120.9° | 120.1° |
| C15 | C14 | N3 | 109.2° | 109.3° |
| C14 | C15 | H7 | 108.7° | 109.6° |
| C14 | C15 | H8 | 108.7° | 109.7° |
| C15 | C14 | H14 | 109.6° | 109.4° |
| C15 | C14 | H15 | 109.6° | 109.5° |
| C13 | N3 | C14 | 110.7° | 111.3° |
| C13 | N3 | C16 | 110.7° | 111.0° |
| N3 | C13 | H5 | 109.5° | 109.5° |
| N3 | C13 | H6 | 109.5° | 109.5° |
| C14 | N3 | C16 | 112.1° | 111.0° |
| N3 | C14 | H14 | 109.5° | 109.5° |
| N3 | C14 | H15 | 109.5° | 109.5° |
| N3 | C16 | H11 | 109.5° | 109.5° |
| N3 | C16 | H12 | 109.4° | 109.4° |
| N3 | C16 | H13 | 109.5° | 109.5° |
| C3 | C4 | N1 | 122.7° | 119.9° |
| C3 | C4 | C5 | 121.7° | 120.2° |
| C1 | C6 | C5 | 119.4° | 119.8° |
| C1 | C6 | O1 | 117.8° | 120.1° |
| N1 | C4 | C5 | 115.6° | 119.9° |
| C4 | N1 | C10 | 122.8° | 125.7° |
| C4 | N1 | C7 | 129.1° | 125.7° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C4 | C5 | I2 | 121.3° | 120.0° |
| C5 | C6 | O1 | 122.8° | 120.1° |
| C6 | C5 | I2 | 119.4° | 120.0° |
| C6 | O1 | H16 | 109.5° | 114.0° |
| C10 | N1 | C7 | 108.1° | 108.6° |
| N1 | C10 | C9 | 109.3° | 108.2° |
| N1 | C10 | H4 | 125.4° | 125.9° |
| N1 | C7 | C8 | 108.3° | 108.2° |
| N1 | C7 | H2 | 125.9° | 125.9° |
| C10 | C9 | C8 | 106.2° | 107.5° |
| C9 | C10 | H4 | 125.3° | 125.9° |
| C10 | C9 | H18 | 126.9° | 126.3° |
| C7 | C8 | C9 | 108.1° | 107.4° |
| C8 | C7 | H2 | 125.8° | 125.9° |
| C7 | C8 | H3 | 126.0° | 126.2° |
| C9 | C8 | H3 | 125.9° | 126.3° |
| C8 | C9 | H18 | 126.9° | 126.2° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.6° |
| H9 | C12 | H10 | 109.4° | 109.8° |
| H11 | C16 | H12 | 109.4° | 109.5° |
| H11 | C16 | H13 | 109.4° | 109.4° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I1 | C3 | C2 | C4 | 178.9° | 179.5° |
| I1 | C3 | C2 | C1 | 179.8° | 180.0° |
| I1 | C3 | C4 | N1 | 2.7° | 0.2° |
| I1 | C3 | C4 | C5 | 179.8° | 180.0° |
| I1 | C3 | C2 | H17 | 0.2° | 0.5° |
| N2 | C12 | C13 | H9 | 120.1° | 119.7° |
| N2 | C12 | C13 | H10 | 120.1° | 119.7° |
| C12 | N2 | C11 | O2 | 1.6° | 5.9° |
| C12 | N2 | C11 | C15 | 177.5° | 179.9° |
| C12 | N2 | C11 | C1 | 180.0° | 174.1° |
| C12 | N2 | C15 | C14 | 52.5° | 51.2° |
| N2 | C12 | C13 | N3 | 57.0° | 53.8° |
| N2 | C12 | C13 | H5 | 177.0° | 66.1° |
| N2 | C12 | C13 | H6 | 63.0° | 173.8° |
| C12 | N2 | C15 | H7 | 173.0° | 68.5° |
| C12 | N2 | C15 | H8 | 68.0° | 171.0° |
| N2 | C12 | H9 | H10 | 119.8° | 120.5° |
| C13 | C12 | N2 | C11 | 127.8° | 128.9° |
| C13 | C12 | N2 | C15 | 54.4° | 51.2° |
| C12 | C13 | N3 | H5 | 120.0° | 119.9° |
| C12 | C13 | N3 | H6 | 120.0° | 120.0° |
| C12 | C13 | N3 | C14 | 59.9° | 63.1° |
| C12 | C13 | N3 | C16 | 175.1° | 172.8° |
| C12 | C13 | H5 | H6 | 120.1° | 120.0° |
| C13 | C12 | H9 | H10 | 119.8° | 120.5° |
| O2 | C11 | C1 | C2 | 68.8° | 126.5° |
| O2 | C11 | N2 | C1 | 178.4° | 179.9° |
| O2 | C11 | N2 | C15 | 179.1° | 174.2° |
| O2 | C11 | C1 | C6 | 109.7° | 53.5° |
| C3 | C2 | C1 | H17 | 180.0° | 179.5° |
| C3 | C2 | C1 | C11 | 179.2° | 179.8° |
| C3 | C2 | C1 | C6 | 0.8° | 0.2° |
| C2 | C3 | C4 | N1 | 178.5° | 179.8° |
| C2 | C3 | C4 | C5 | 1.1° | 0.5° |
| C2 | C1 | C11 | N2 | 112.7° | 53.5° |
| C2 | C1 | C11 | C6 | 178.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.5° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | O1 | 179.8° | 180.0° |
| C11 | N2 | C15 | C14 | 129.9° | 128.9° |
| N2 | C11 | C1 | C6 | 68.9° | 126.5° |
| C11 | N2 | C15 | H7 | 9.4° | 111.4° |
| C11 | N2 | C15 | H8 | 109.6° | 9.1° |
| C11 | N2 | C12 | H9 | 112.1° | 9.2° |
| C11 | N2 | C12 | H10 | 7.7° | 111.4° |
| C15 | N2 | C11 | C1 | 2.5° | 5.8° |
| N2 | C15 | C14 | H7 | 120.5° | 119.7° |
| N2 | C15 | C14 | H8 | 120.5° | 119.9° |
| N2 | C15 | C14 | N3 | 51.7° | 53.8° |
| N2 | C15 | H7 | H8 | 118.5° | 120.6° |
| C15 | N2 | C12 | H9 | 65.7° | 170.9° |
| C15 | N2 | C12 | H10 | 174.5° | 68.5° |
| N2 | C15 | C14 | H14 | 68.3° | 173.8° |
| N2 | C15 | C14 | H15 | 171.6° | 66.2° |
| C11 | C1 | C6 | C5 | 179.2° | 180.0° |
| C11 | C1 | C6 | O1 | 1.4° | 0.0° |
| C11 | C1 | C2 | H17 | 0.8° | 0.2° |
| C15 | C14 | N3 | C13 | 56.5° | 63.2° |
| C15 | C14 | N3 | H14 | 120.0° | 119.9° |
| C15 | C14 | N3 | H15 | 120.0° | 120.0° |
| C15 | C14 | N3 | C16 | 179.3° | 172.7° |
| C14 | C15 | H7 | H8 | 118.5° | 120.5° |
| C15 | C14 | H14 | H15 | 120.2° | 120.0° |
| C13 | N3 | C14 | C16 | 124.2° | 124.1° |
| N3 | C13 | H5 | H6 | 120.1° | 120.1° |
| N3 | C13 | C12 | H9 | 63.1° | 173.5° |
| N3 | C13 | C12 | H10 | 177.1° | 65.9° |
| C13 | N3 | C16 | H11 | 180.0° | 175.7° |
| C13 | N3 | C16 | H12 | 60.0° | 55.7° |
| C13 | N3 | C16 | H13 | 60.0° | 64.3° |
| C13 | N3 | C14 | H14 | 63.5° | 176.9° |
| C13 | N3 | C14 | H15 | 176.5° | 56.8° |
| C14 | N3 | C13 | H5 | 179.9° | 56.8° |
| C14 | N3 | C13 | H6 | 60.1° | 176.9° |
| N3 | C14 | C15 | H7 | 172.2° | 65.8° |
| N3 | C14 | C15 | H8 | 68.8° | 173.7° |
| C14 | N3 | C16 | H11 | 55.8° | 60.0° |
| C14 | N3 | C16 | H12 | 175.8° | 180.0° |
| C14 | N3 | C16 | H13 | 64.2° | 60.0° |
| N3 | C14 | H14 | H15 | 120.1° | 120.1° |
| C16 | N3 | C13 | H5 | 55.2° | 67.3° |
| C16 | N3 | C13 | H6 | 64.9° | 52.8° |
| N3 | C16 | H11 | H12 | 120.0° | 120.0° |
| N3 | C16 | H11 | H13 | 120.0° | 120.0° |
| N3 | C16 | H12 | H13 | 120.0° | 120.0° |
| C16 | N3 | C14 | H14 | 60.7° | 52.8° |
| C16 | N3 | C14 | H15 | 59.3° | 67.3° |
| C3 | C4 | N1 | C5 | 177.6° | 179.7° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C3 | C4 | N1 | C10 | 102.7° | 65.3° |
| C3 | C4 | N1 | C7 | 78.4° | 115.1° |
| C3 | C4 | C5 | I2 | 179.3° | 179.7° |
| C4 | C3 | C2 | H17 | 179.1° | 180.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | O1 | 179.4° | 179.9° |
| C1 | C6 | C5 | I2 | 179.1° | 180.0° |
| C1 | C6 | O1 | H16 | 180.0° | 90.0° |
| C6 | C1 | C2 | H17 | 179.2° | 179.7° |
| N1 | C4 | C5 | C6 | 178.7° | 180.0° |
| C4 | N1 | C10 | C7 | 179.1° | 179.7° |
| N1 | C4 | C5 | I2 | 3.1° | 0.0° |
| C4 | N1 | C10 | C9 | 178.9° | 179.7° |
| C4 | N1 | C7 | C8 | 178.9° | 179.7° |
| C4 | N1 | C7 | H2 | 1.1° | 0.3° |
| C4 | N1 | C10 | H4 | 1.0° | 0.3° |
| C4 | C5 | C6 | I2 | 178.2° | 180.0° |
| C4 | C5 | C6 | O1 | 179.7° | 180.0° |
| C5 | C4 | N1 | C10 | 74.9° | 115.0° |
| C5 | C4 | N1 | C7 | 104.0° | 64.7° |
| C5 | C6 | O1 | H16 | 0.6° | 90.1° |
| O1 | C6 | C5 | I2 | 1.4° | 0.0° |
| N1 | C10 | C9 | H4 | 180.0° | 179.9° |
| C10 | N1 | C7 | C8 | 0.1° | 0.0° |
| N1 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | N1 | C7 | H2 | 179.9° | 180.0° |
| N1 | C10 | C9 | H18 | 179.9° | 179.9° |
| C7 | N1 | C10 | C9 | 0.1° | 0.0° |
| N1 | C7 | C8 | H2 | 180.0° | 180.0° |
| N1 | C7 | C8 | C9 | 0.0° | 0.0° |
| N1 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | N1 | C10 | H4 | 179.9° | 179.9° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C10 | C9 | C8 | H18 | 180.0° | 179.9° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H18 | 179.9° | 180.0° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | H4 | 179.9° | 180.0° |
| H2 | C7 | C8 | H3 | 0.0° | 0.0° |
| H3 | C8 | C9 | H18 | 0.1° | 0.0° |
| H4 | C10 | C9 | H18 | 0.1° | 0.1° |
| H5 | C13 | C12 | H9 | 56.9° | 53.6° |
| H5 | C13 | C12 | H10 | 62.9° | 174.2° |
| H6 | C13 | C12 | H9 | 177.0° | 66.5° |
| H6 | C13 | C12 | H10 | 57.1° | 54.1° |
| H7 | C15 | C14 | H14 | 52.2° | 54.1° |
| H7 | C15 | C14 | H15 | 67.9° | 174.2° |
| H8 | C15 | C14 | H14 | 171.3° | 66.3° |
| H8 | C15 | C14 | H15 | 51.2° | 53.7° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
