9I3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C09 | N08 | sing | 1.47Å | 1.34Å | |
| CL1 | C01 | sing | 1.74Å | 1.79Å | |
| C19 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | C15 | sing | 1.40Å | 1.36Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | N08 | sing | 1.47Å | 1.30Å | |
| C07 | C05 | sing | 1.51Å | 1.53Å | |
| N08 | C13 | sing | 1.47Å | 1.34Å | |
| C01 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C15 | sing | 1.47Å | 1.37Å | |
| C11 | C12 | doub | 1.35Å | 1.33Å | |
| C15 | C16 | doub | 1.41Å | 1.38Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.35Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | C18 | sing | 1.42Å | 1.40Å | |
| C16 | N22 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | N17 | sing | 1.38Å | 1.33Å | |
| C18 | N17 | sing | 1.34Å | 1.35Å | |
| C18 | O23 | doub | 1.22Å | 1.19Å | |
| N17 | C24 | sing | 1.47Å | 1.45Å | |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | CL2 | sing | 1.74Å | 1.78Å | |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C30 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 108.5° | 110.0° |
| C10 | C09 | N08 | 110.9° | 108.4° |
| C10 | C09 | H11 | 109.1° | 109.7° |
| C10 | C09 | H12 | 109.1° | 109.7° |
| C09 | C10 | H13 | 109.7° | 109.4° |
| C09 | C10 | H14 | 109.7° | 109.4° |
| C10 | C11 | C15 | 120.3° | 119.1° |
| C10 | C11 | C12 | 118.8° | 122.2° |
| C11 | C10 | H13 | 109.7° | 109.4° |
| C11 | C10 | H14 | 109.7° | 109.4° |
| C09 | N08 | C07 | 106.2° | 111.0° |
| C09 | N08 | C13 | 110.9° | 110.2° |
| N08 | C09 | H11 | 109.1° | 109.7° |
| N08 | C09 | H12 | 109.1° | 109.7° |
| CL1 | C01 | C06 | 120.8° | 120.0° |
| CL1 | C01 | C02 | 118.8° | 120.1° |
| C20 | C19 | C15 | 120.2° | 117.9° |
| C19 | C20 | C21 | 120.5° | 119.5° |
| C20 | C19 | H15 | 119.9° | 121.1° |
| C19 | C20 | H16 | 119.8° | 120.2° |
| C19 | C15 | C11 | 121.1° | 121.2° |
| C19 | C15 | C16 | 118.9° | 119.4° |
| C15 | C19 | H15 | 119.9° | 121.0° |
| C01 | C06 | C05 | 119.9° | 120.0° |
| C06 | C01 | C02 | 120.4° | 120.0° |
| C01 | C06 | H8 | 120.1° | 120.0° |
| C06 | C05 | C07 | 121.5° | 120.0° |
| C06 | C05 | C04 | 119.3° | 120.0° |
| C05 | C06 | H8 | 120.1° | 120.0° |
| C20 | C21 | N22 | 119.3° | 121.6° |
| C20 | C21 | H3 | 120.4° | 119.2° |
| C21 | C20 | H16 | 119.7° | 120.3° |
| N08 | C07 | C05 | 113.4° | 109.5° |
| C07 | N08 | C13 | 111.3° | 110.9° |
| N08 | C07 | H9 | 108.5° | 109.5° |
| N08 | C07 | H10 | 108.5° | 109.5° |
| C07 | C05 | C04 | 119.2° | 120.0° |
| C05 | C07 | H9 | 108.5° | 109.5° |
| C05 | C07 | H10 | 108.5° | 109.5° |
| N08 | C13 | C12 | 114.8° | 110.6° |
| N08 | C13 | H1 | 108.1° | 109.3° |
| N08 | C13 | H2 | 108.1° | 109.2° |
| C01 | C02 | C03 | 119.7° | 120.0° |
| C01 | C02 | H5 | 120.2° | 120.0° |
| C05 | C04 | C03 | 120.7° | 120.0° |
| C05 | C04 | H7 | 119.6° | 120.0° |
| C15 | C11 | C12 | 120.9° | 118.7° |
| C11 | C15 | C16 | 120.0° | 119.4° |
| C11 | C12 | C13 | 120.7° | 121.9° |
| C11 | C12 | C18 | 118.6° | 119.6° |
| C15 | C16 | N22 | 120.9° | 120.0° |
| C15 | C16 | N17 | 119.7° | 119.1° |
| C21 | N22 | C16 | 120.2° | 121.6° |
| N22 | C21 | H3 | 120.3° | 119.2° |
| C02 | C03 | C04 | 120.0° | 120.0° |
| C03 | C02 | H5 | 120.2° | 120.0° |
| C02 | C03 | H6 | 120.0° | 120.0° |
| C04 | C03 | H6 | 120.0° | 120.0° |
| C03 | C04 | H7 | 119.6° | 120.0° |
| C13 | C12 | C18 | 120.8° | 118.4° |
| C12 | C13 | H1 | 108.1° | 109.3° |
| C12 | C13 | H2 | 108.1° | 109.2° |
| C12 | C18 | N17 | 120.2° | 122.1° |
| C12 | C18 | O23 | 120.2° | 119.0° |
| N22 | C16 | N17 | 119.3° | 120.9° |
| C16 | N17 | C18 | 120.6° | 121.1° |
| C16 | N17 | C24 | 117.6° | 119.5° |
| N17 | C18 | O23 | 119.6° | 119.0° |
| C18 | N17 | C24 | 121.8° | 119.5° |
| N17 | C24 | C25 | 107.2° | 109.5° |
| N17 | C24 | H17 | 110.0° | 109.5° |
| N17 | C24 | H18 | 110.0° | 109.4° |
| C29 | C30 | C25 | 119.8° | 120.0° |
| C30 | C29 | C28 | 119.6° | 120.0° |
| C29 | C30 | H4 | 120.1° | 120.0° |
| C30 | C29 | H21 | 120.2° | 120.0° |
| C30 | C25 | C24 | 118.9° | 120.0° |
| C30 | C25 | C26 | 120.8° | 120.0° |
| C25 | C30 | H4 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.3° | 120.0° |
| C25 | C24 | H17 | 110.1° | 109.5° |
| C25 | C24 | H18 | 110.1° | 109.4° |
| C29 | C28 | CL2 | 118.9° | 120.0° |
| C29 | C28 | C27 | 120.7° | 120.0° |
| C28 | C29 | H21 | 120.2° | 120.0° |
| C25 | C26 | C27 | 119.5° | 120.1° |
| C25 | C26 | H19 | 120.3° | 119.9° |
| CL2 | C28 | C27 | 120.4° | 120.0° |
| C28 | C27 | C26 | 119.7° | 119.9° |
| C28 | C27 | H20 | 120.1° | 120.0° |
| C27 | C26 | H19 | 120.3° | 120.0° |
| C26 | C27 | H20 | 120.2° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.2° |
| H9 | C07 | H10 | 109.5° | 109.4° |
| H11 | C09 | H12 | 109.5° | 109.6° |
| H13 | C10 | H14 | 109.4° | 109.3° |
| H17 | C24 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H13 | 119.8° | 120.2° |
| C09 | C10 | C11 | H14 | 119.9° | 120.1° |
| C10 | C09 | N08 | H11 | 120.2° | 119.8° |
| C10 | C09 | N08 | H12 | 120.2° | 119.8° |
| C10 | C09 | N08 | C07 | 169.2° | 166.3° |
| C10 | C09 | N08 | C13 | 69.8° | 70.3° |
| C09 | C10 | C11 | C15 | 159.4° | 163.3° |
| C09 | C10 | C11 | C12 | 20.4° | 17.0° |
| C10 | C09 | H11 | H12 | 119.3° | 120.6° |
| C09 | C10 | H13 | H14 | 120.4° | 119.7° |
| C11 | C10 | C09 | N08 | 55.5° | 49.8° |
| C10 | C11 | C15 | C19 | 0.3° | 0.4° |
| C10 | C11 | C15 | C12 | 179.8° | 179.7° |
| C10 | C11 | C15 | C16 | 179.8° | 179.5° |
| C10 | C11 | C12 | C13 | 0.2° | 1.1° |
| C10 | C11 | C12 | C18 | 179.7° | 179.3° |
| C11 | C10 | C09 | H11 | 175.8° | 169.6° |
| C11 | C10 | C09 | H12 | 64.7° | 69.9° |
| C11 | C10 | H13 | H14 | 120.4° | 119.7° |
| C09 | N08 | C07 | C13 | 120.8° | 122.9° |
| C09 | N08 | C07 | C05 | 155.3° | 170.0° |
| C09 | N08 | C13 | C12 | 45.9° | 52.4° |
| C09 | N08 | C13 | H1 | 166.7° | 67.9° |
| C09 | N08 | C13 | H2 | 74.9° | 172.6° |
| C09 | N08 | C07 | H9 | 34.7° | 70.0° |
| C09 | N08 | C07 | H10 | 84.1° | 50.0° |
| N08 | C09 | H11 | H12 | 119.4° | 120.5° |
| N08 | C09 | C10 | H13 | 175.4° | 70.4° |
| N08 | C09 | C10 | H14 | 64.3° | 169.9° |
| CL1 | C01 | C06 | C02 | 179.9° | 179.8° |
| CL1 | C01 | C06 | C05 | 179.8° | 179.7° |
| CL1 | C01 | C02 | C03 | 179.9° | 179.8° |
| CL1 | C01 | C02 | H5 | 0.1° | 0.3° |
| CL1 | C01 | C06 | H8 | 0.3° | 0.2° |
| C20 | C19 | C15 | H15 | 180.0° | 179.9° |
| C19 | C20 | C21 | H16 | 180.0° | 180.0° |
| C20 | C19 | C15 | C11 | 179.9° | 180.0° |
| C20 | C19 | C15 | C16 | 0.1° | 0.1° |
| C19 | C20 | C21 | N22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H3 | 180.0° | 180.0° |
| C15 | C19 | C20 | C21 | 0.0° | 0.0° |
| C19 | C15 | C11 | C16 | 179.9° | 180.0° |
| C19 | C15 | C11 | C12 | 179.9° | 179.9° |
| C19 | C15 | C16 | N22 | 0.0° | 0.1° |
| C19 | C15 | C16 | N17 | 179.9° | 179.9° |
| C15 | C19 | C20 | H16 | 180.0° | 180.0° |
| C01 | C06 | C05 | H8 | 180.0° | 179.9° |
| C01 | C06 | C05 | C07 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.3° | 0.1° |
| C06 | C01 | C02 | C03 | 0.0° | 0.0° |
| C06 | C01 | C02 | H5 | 180.0° | 179.9° |
| C06 | C05 | C07 | N08 | 55.8° | 90.1° |
| C06 | C05 | C07 | C04 | 179.7° | 180.0° |
| C05 | C06 | C01 | C02 | 0.2° | 0.1° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C06 | C05 | C04 | H7 | 179.6° | 180.0° |
| C06 | C05 | C07 | H9 | 64.8° | 30.0° |
| C06 | C05 | C07 | H10 | 176.4° | 149.9° |
| C20 | C21 | N22 | H3 | 180.0° | 179.9° |
| C20 | C21 | N22 | C16 | 0.1° | 0.0° |
| C21 | C20 | C19 | H15 | 180.0° | 179.9° |
| N08 | C07 | C05 | H9 | 120.6° | 120.0° |
| N08 | C07 | C05 | H10 | 120.6° | 120.0° |
| N08 | C07 | C05 | C04 | 124.5° | 90.0° |
| C07 | N08 | C13 | C12 | 163.9° | 175.8° |
| C07 | N08 | C13 | H1 | 75.3° | 55.5° |
| C07 | N08 | C13 | H2 | 43.1° | 64.0° |
| N08 | C07 | H9 | H10 | 118.2° | 120.0° |
| C07 | N08 | C09 | H11 | 49.0° | 46.6° |
| C07 | N08 | C09 | H12 | 70.6° | 73.9° |
| C05 | C07 | N08 | C13 | 83.9° | 67.1° |
| C07 | C05 | C04 | C03 | 179.9° | 180.0° |
| C07 | C05 | C04 | H7 | 0.1° | 0.0° |
| C07 | C05 | C06 | H8 | 0.1° | 0.1° |
| C05 | C07 | H9 | H10 | 118.2° | 120.0° |
| N08 | C13 | C12 | C11 | 10.8° | 18.1° |
| N08 | C13 | C12 | H1 | 120.8° | 120.4° |
| N08 | C13 | C12 | H2 | 120.8° | 120.2° |
| N08 | C13 | C12 | C18 | 169.6° | 162.3° |
| N08 | C13 | H1 | H2 | 117.6° | 119.5° |
| C13 | N08 | C07 | H9 | 155.5° | 52.9° |
| C13 | N08 | C07 | H10 | 36.7° | 172.9° |
| C13 | N08 | C09 | H11 | 170.0° | 169.9° |
| C13 | N08 | C09 | H12 | 50.4° | 49.4° |
| C01 | C02 | C03 | H5 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.0° | 0.1° |
| C01 | C02 | C03 | H6 | 180.0° | 180.0° |
| C02 | C01 | C06 | H8 | 179.8° | 180.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| C05 | C04 | C03 | H6 | 179.8° | 180.0° |
| C04 | C05 | C06 | H8 | 179.6° | 180.0° |
| C04 | C05 | C07 | H9 | 114.9° | 150.0° |
| C04 | C05 | C07 | H10 | 3.9° | 30.0° |
| C15 | C11 | C12 | C13 | 179.6° | 179.2° |
| C15 | C11 | C12 | C18 | 0.0° | 0.4° |
| C11 | C15 | C16 | N22 | 179.9° | 180.0° |
| C11 | C15 | C16 | N17 | 0.2° | 0.0° |
| C15 | C11 | C10 | H13 | 39.6° | 76.6° |
| C15 | C11 | C10 | H14 | 80.7° | 43.2° |
| C11 | C15 | C19 | H15 | 0.1° | 0.1° |
| C12 | C11 | C15 | C16 | 0.0° | 0.2° |
| C11 | C12 | C13 | C18 | 179.6° | 179.6° |
| C11 | C12 | C18 | N17 | 0.1° | 0.4° |
| C11 | C12 | C18 | O23 | 180.0° | 179.6° |
| C11 | C12 | C13 | H1 | 131.6° | 102.3° |
| C11 | C12 | C13 | H2 | 109.9° | 138.3° |
| C12 | C11 | C10 | H13 | 140.2° | 103.1° |
| C12 | C11 | C10 | H14 | 99.5° | 137.2° |
| C15 | C16 | N22 | C21 | 0.1° | 0.0° |
| C15 | C16 | N22 | N17 | 179.9° | 180.0° |
| C15 | C16 | N17 | C18 | 0.3° | 0.0° |
| C15 | C16 | N17 | C24 | 179.8° | 179.9° |
| C16 | C15 | C19 | H15 | 179.9° | 180.0° |
| C21 | N22 | C16 | N17 | 180.0° | 179.9° |
| N22 | C21 | C20 | H16 | 179.9° | 180.0° |
| C02 | C03 | C04 | H6 | 180.0° | 179.9° |
| C02 | C03 | C04 | H7 | 179.8° | 180.0° |
| C04 | C03 | C02 | H5 | 180.0° | 180.0° |
| C13 | C12 | C18 | N17 | 179.5° | 179.3° |
| C13 | C12 | C18 | O23 | 0.4° | 0.8° |
| C12 | C13 | H1 | H2 | 117.6° | 119.4° |
| C12 | C18 | N17 | C16 | 0.3° | 0.2° |
| C12 | C18 | N17 | O23 | 179.9° | 180.0° |
| C12 | C18 | N17 | C24 | 179.8° | 179.9° |
| C18 | C12 | C13 | H1 | 48.8° | 77.3° |
| C18 | C12 | C13 | H2 | 69.6° | 42.1° |
| N22 | C16 | N17 | C18 | 179.8° | 180.0° |
| N22 | C16 | N17 | C24 | 0.3° | 0.1° |
| C16 | N22 | C21 | H3 | 179.9° | 180.0° |
| C16 | N17 | C18 | C24 | 179.5° | 179.9° |
| C16 | N17 | C18 | O23 | 179.8° | 179.8° |
| C16 | N17 | C24 | C25 | 73.6° | 90.0° |
| C16 | N17 | C24 | H17 | 166.7° | 30.1° |
| C16 | N17 | C24 | H18 | 46.0° | 150.1° |
| C18 | N17 | C24 | C25 | 105.9° | 89.9° |
| C18 | N17 | C24 | H17 | 13.8° | 150.0° |
| C18 | N17 | C24 | H18 | 134.4° | 30.0° |
| O23 | C18 | N17 | C24 | 0.3° | 0.1° |
| N17 | C24 | C25 | C30 | 50.0° | 90.3° |
| N17 | C24 | C25 | H17 | 119.7° | 120.0° |
| N17 | C24 | C25 | H18 | 119.7° | 119.9° |
| N17 | C24 | C25 | C26 | 129.3° | 90.0° |
| N17 | C24 | H17 | H18 | 121.0° | 120.0° |
| C29 | C30 | C25 | H4 | 180.0° | 180.0° |
| C29 | C30 | C25 | C24 | 179.9° | 179.7° |
| C30 | C29 | C28 | H21 | 180.0° | 179.9° |
| C29 | C30 | C25 | C26 | 0.8° | 0.0° |
| C30 | C29 | C28 | CL2 | 179.9° | 180.0° |
| C30 | C29 | C28 | C27 | 0.1° | 0.0° |
| C30 | C25 | C24 | C26 | 179.3° | 179.7° |
| C25 | C30 | C29 | C28 | 0.4° | 0.0° |
| C30 | C25 | C26 | C27 | 0.7° | 0.0° |
| C30 | C25 | C24 | H17 | 69.7° | 29.7° |
| C30 | C25 | C24 | H18 | 169.6° | 149.8° |
| C30 | C25 | C26 | H19 | 179.3° | 180.0° |
| C25 | C30 | C29 | H21 | 179.6° | 179.9° |
| C24 | C25 | C26 | C27 | 180.0° | 179.7° |
| C24 | C25 | C30 | H4 | 0.1° | 0.3° |
| C25 | C24 | H17 | H18 | 121.1° | 120.0° |
| C24 | C25 | C26 | H19 | 0.0° | 0.3° |
| C29 | C28 | CL2 | C27 | 179.9° | 179.9° |
| C29 | C28 | C27 | C26 | 0.1° | 0.0° |
| C28 | C29 | C30 | H4 | 179.6° | 180.0° |
| C29 | C28 | C27 | H20 | 179.8° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.0° |
| C25 | C26 | C27 | H19 | 180.0° | 180.0° |
| C26 | C25 | C30 | H4 | 179.3° | 180.0° |
| C26 | C25 | C24 | H17 | 111.0° | 150.0° |
| C26 | C25 | C24 | H18 | 9.7° | 30.0° |
| C25 | C26 | C27 | H20 | 179.8° | 180.0° |
| CL2 | C28 | C27 | C26 | 180.0° | 180.0° |
| CL2 | C28 | C27 | H20 | 0.0° | 0.1° |
| CL2 | C28 | C29 | H21 | 0.0° | 0.1° |
| C28 | C27 | C26 | H20 | 180.0° | 180.0° |
| C28 | C27 | C26 | H19 | 179.8° | 180.0° |
| C27 | C28 | C29 | H21 | 179.9° | 180.0° |
| H3 | C21 | C20 | H16 | 0.0° | 0.1° |
| H4 | C30 | C29 | H21 | 0.3° | 0.0° |
| H5 | C02 | C03 | H6 | 0.0° | 0.1° |
| H6 | C03 | C04 | H7 | 0.2° | 0.1° |
| H11 | C09 | C10 | H13 | 64.4° | 49.4° |
| H11 | C09 | C10 | H14 | 55.9° | 70.3° |
| H12 | C09 | C10 | H13 | 55.2° | 169.9° |
| H12 | C09 | C10 | H14 | 175.5° | 50.2° |
| H15 | C19 | C20 | H16 | 0.0° | 0.1° |
| H19 | C26 | C27 | H20 | 0.2° | 0.0° |
