IX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.47Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | N4 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N6 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| N4 | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| N6 | C8 | doub | 1.31Å | 1.43Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.44Å | Aromatic |
| C7 | C10 | sing | 1.52Å | 1.49Å | |
| C8 | S11 | sing | 1.76Å | 1.70Å | |
| C9 | O12 | sing | 1.36Å | 1.40Å | |
| C10 | C13 | sing | 1.55Å | 1.55Å | |
| S11 | C14 | sing | 1.81Å | 1.81Å | |
| O12 | C13 | sing | 1.44Å | 1.46Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | N17 | sing | 1.32Å | 1.37Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C19 | sing | 1.51Å | 1.48Å | |
| N17 | C20 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | CL22 | sing | 1.74Å | 1.69Å | |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C23 | sing | 1.51Å | 1.48Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 119.7° | 119.8° |
| C2 | C1 | N4 | 110.5° | 106.2° |
| C1 | C2 | C5 | 124.8° | 119.7° |
| C1 | C2 | N6 | 105.3° | 107.0° |
| C3 | C1 | N4 | 129.8° | 134.0° |
| C1 | C3 | C7 | 115.7° | 119.9° |
| C1 | C3 | H1 | 122.1° | 120.1° |
| C1 | N4 | C8 | 104.3° | 107.2° |
| C1 | N4 | H2 | 127.9° | 126.4° |
| C5 | C2 | N6 | 129.9° | 133.3° |
| C2 | C5 | C9 | 112.3° | 120.1° |
| C2 | C5 | H3 | 123.9° | 119.9° |
| C2 | N6 | C8 | 106.7° | 109.7° |
| C3 | C7 | C9 | 123.1° | 121.1° |
| C3 | C7 | C10 | 129.8° | 131.8° |
| C7 | C3 | H1 | 122.1° | 120.1° |
| N4 | C8 | N6 | 113.3° | 109.9° |
| N4 | C8 | S11 | 126.9° | 125.1° |
| C8 | N4 | H2 | 127.9° | 126.4° |
| C5 | C9 | C7 | 124.4° | 119.4° |
| C5 | C9 | O12 | 123.6° | 129.6° |
| C9 | C5 | H3 | 123.8° | 120.0° |
| N6 | C8 | S11 | 119.9° | 125.0° |
| C9 | C7 | C10 | 107.1° | 107.0° |
| C7 | C9 | O12 | 112.1° | 111.1° |
| C7 | C10 | C13 | 102.8° | 101.9° |
| C7 | C10 | H5 | 111.1° | 111.0° |
| C7 | C10 | H6 | 111.1° | 110.9° |
| C8 | S11 | C14 | 106.2° | 100.0° |
| C9 | O12 | C13 | 106.4° | 109.2° |
| C10 | C13 | O12 | 106.5° | 102.8° |
| C13 | C10 | H5 | 111.1° | 111.0° |
| C13 | C10 | H6 | 111.1° | 110.9° |
| C10 | C13 | H7 | 110.2° | 110.7° |
| C10 | C13 | H8 | 110.2° | 110.7° |
| S11 | C14 | C15 | 111.7° | 109.5° |
| S11 | C14 | H9 | 108.9° | 109.5° |
| S11 | C14 | H10 | 108.9° | 109.4° |
| O12 | C13 | H7 | 110.2° | 110.7° |
| O12 | C13 | H8 | 110.2° | 110.8° |
| C14 | C15 | C16 | 119.7° | 119.6° |
| C14 | C15 | N17 | 119.2° | 119.6° |
| C15 | C14 | H9 | 108.9° | 109.5° |
| C15 | C14 | H10 | 108.9° | 109.5° |
| C16 | C15 | N17 | 121.0° | 120.8° |
| C15 | C16 | C18 | 117.2° | 119.1° |
| C15 | C16 | C19 | 120.7° | 120.4° |
| C15 | N17 | C20 | 120.1° | 121.8° |
| C18 | C16 | C19 | 122.1° | 120.4° |
| C16 | C18 | C21 | 122.6° | 118.4° |
| C16 | C18 | CL22 | 119.2° | 120.8° |
| C16 | C19 | H11 | 109.5° | 109.4° |
| C16 | C19 | H12 | 109.5° | 109.5° |
| C16 | C19 | H13 | 109.5° | 109.5° |
| N17 | C20 | C21 | 123.1° | 120.8° |
| N17 | C20 | H14 | 118.5° | 119.6° |
| C21 | C18 | CL22 | 118.2° | 120.8° |
| C18 | C21 | C20 | 115.9° | 119.1° |
| C18 | C21 | C23 | 121.9° | 120.4° |
| C20 | C21 | C23 | 122.2° | 120.4° |
| C21 | C20 | H14 | 118.4° | 119.5° |
| C21 | C23 | H15 | 109.5° | 109.5° |
| C21 | C23 | H16 | 109.5° | 109.5° |
| C21 | C23 | H17 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 110.8° |
| H7 | C13 | H8 | 109.5° | 110.8° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H13 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.5° | 109.4° |
| H15 | C23 | H17 | 109.4° | 109.4° |
| H16 | C23 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.3° | 179.7° |
| C1 | C2 | C5 | N6 | 179.4° | 179.9° |
| C2 | C1 | C3 | C7 | 0.8° | 0.1° |
| C2 | C1 | N4 | C8 | 0.2° | 0.1° |
| C1 | C2 | C5 | C9 | 0.2° | 0.0° |
| C1 | C2 | N6 | C8 | 0.5° | 0.3° |
| C2 | C1 | C3 | H1 | 179.2° | 180.0° |
| C2 | C1 | N4 | H2 | 179.9° | 180.0° |
| C1 | C2 | C5 | H3 | 179.8° | 180.0° |
| C3 | C1 | C2 | C5 | 0.5° | 0.2° |
| C3 | C1 | C2 | N6 | 179.0° | 179.9° |
| C1 | C3 | C7 | H1 | 180.0° | 180.0° |
| C3 | C1 | N4 | C8 | 179.2° | 179.6° |
| C1 | C3 | C7 | C9 | 1.0° | 0.5° |
| C1 | C3 | C7 | C10 | 178.7° | 179.1° |
| C3 | C1 | N4 | H2 | 0.8° | 0.3° |
| N4 | C1 | C2 | C5 | 179.9° | 179.9° |
| N4 | C1 | C2 | N6 | 0.4° | 0.1° |
| N4 | C1 | C3 | C7 | 179.9° | 179.6° |
| C1 | N4 | C8 | H2 | 180.0° | 179.9° |
| C1 | N4 | C8 | N6 | 0.2° | 0.3° |
| C1 | N4 | C8 | S11 | 179.3° | 179.9° |
| N4 | C1 | C3 | H1 | 0.1° | 0.3° |
| C2 | C5 | C9 | H3 | 180.0° | 180.0° |
| C5 | C2 | N6 | C8 | 179.9° | 179.8° |
| C2 | C5 | C9 | C7 | 0.3° | 0.4° |
| C2 | C5 | C9 | O12 | 179.9° | 179.1° |
| C2 | N6 | C8 | N4 | 0.4° | 0.4° |
| N6 | C2 | C5 | C9 | 179.2° | 179.9° |
| C2 | N6 | C8 | S11 | 179.7° | 179.8° |
| N6 | C2 | C5 | H3 | 0.9° | 0.1° |
| C3 | C7 | C9 | C5 | 0.8° | 0.7° |
| C3 | C7 | C9 | C10 | 179.7° | 179.7° |
| C3 | C7 | C9 | O12 | 179.6° | 178.9° |
| C3 | C7 | C10 | C13 | 166.9° | 164.4° |
| C3 | C7 | C10 | H5 | 74.2° | 77.4° |
| C3 | C7 | C10 | H6 | 48.0° | 46.3° |
| N4 | C8 | N6 | S11 | 179.2° | 179.8° |
| N4 | C8 | S11 | C14 | 151.8° | 180.0° |
| C5 | C9 | C7 | O12 | 179.6° | 179.6° |
| C5 | C9 | C7 | C10 | 178.9° | 179.0° |
| C5 | C9 | O12 | C13 | 164.6° | 161.0° |
| N6 | C8 | S11 | C14 | 27.3° | 0.2° |
| N6 | C8 | N4 | H2 | 179.8° | 179.8° |
| C9 | C7 | C10 | C13 | 12.8° | 15.3° |
| C7 | C9 | O12 | C13 | 15.0° | 19.4° |
| C9 | C7 | C3 | H1 | 179.1° | 179.5° |
| C7 | C9 | C5 | H3 | 179.7° | 179.6° |
| C9 | C7 | C10 | H5 | 106.1° | 102.9° |
| C9 | C7 | C10 | H6 | 131.7° | 133.4° |
| C10 | C7 | C9 | O12 | 0.7° | 1.4° |
| C7 | C10 | C13 | H5 | 118.9° | 118.2° |
| C7 | C10 | C13 | H6 | 118.9° | 118.1° |
| C7 | C10 | C13 | O12 | 21.7° | 25.5° |
| C10 | C7 | C3 | H1 | 1.3° | 0.8° |
| C7 | C10 | H5 | H6 | 123.1° | 123.7° |
| C7 | C10 | C13 | H7 | 141.2° | 143.8° |
| C7 | C10 | C13 | H8 | 97.8° | 93.0° |
| C8 | S11 | C14 | C15 | 174.2° | 180.0° |
| S11 | C8 | N4 | H2 | 0.6° | 0.0° |
| C8 | S11 | C14 | H9 | 65.5° | 60.0° |
| C8 | S11 | C14 | H10 | 53.9° | 60.0° |
| C9 | O12 | C13 | C10 | 22.7° | 28.1° |
| O12 | C9 | C5 | H3 | 0.1° | 0.9° |
| C9 | O12 | C13 | H7 | 142.2° | 146.4° |
| C9 | O12 | C13 | H8 | 96.8° | 90.3° |
| C10 | C13 | O12 | H7 | 119.5° | 118.3° |
| C10 | C13 | O12 | H8 | 119.5° | 118.4° |
| C13 | C10 | H5 | H6 | 123.1° | 123.7° |
| C10 | C13 | H7 | H8 | 121.4° | 123.3° |
| S11 | C14 | C15 | H9 | 120.4° | 120.0° |
| S11 | C14 | C15 | H10 | 120.3° | 120.0° |
| S11 | C14 | C15 | C16 | 78.1° | 90.0° |
| S11 | C14 | C15 | N17 | 102.6° | 90.3° |
| S11 | C14 | H9 | H10 | 119.0° | 120.0° |
| O12 | C13 | C10 | H5 | 97.2° | 92.8° |
| O12 | C13 | C10 | H6 | 140.6° | 143.6° |
| O12 | C13 | H7 | H8 | 121.4° | 123.4° |
| C14 | C15 | C16 | N17 | 179.3° | 179.7° |
| C14 | C15 | C16 | C18 | 179.6° | 180.0° |
| C14 | C15 | C16 | C19 | 0.3° | 0.1° |
| C14 | C15 | N17 | C20 | 179.8° | 180.0° |
| C15 | C14 | H9 | H10 | 118.9° | 120.0° |
| C15 | C16 | C18 | C19 | 179.9° | 179.9° |
| C16 | C15 | N17 | C20 | 0.9° | 0.3° |
| C15 | C16 | C18 | C21 | 0.4° | 0.1° |
| C15 | C16 | C18 | CL22 | 179.7° | 180.0° |
| C16 | C15 | C14 | H9 | 42.3° | 29.9° |
| C16 | C15 | C14 | H10 | 161.6° | 150.0° |
| C15 | C16 | C19 | H11 | 90.0° | 90.0° |
| C15 | C16 | C19 | H12 | 150.0° | 150.0° |
| C15 | C16 | C19 | H13 | 30.0° | 29.9° |
| N17 | C15 | C16 | C18 | 0.3° | 0.3° |
| N17 | C15 | C16 | C19 | 179.6° | 179.8° |
| C15 | N17 | C20 | C21 | 0.8° | 0.1° |
| N17 | C15 | C14 | H9 | 137.0° | 149.8° |
| N17 | C15 | C14 | H10 | 17.7° | 29.7° |
| C15 | N17 | C20 | H14 | 179.2° | 180.0° |
| C16 | C18 | C21 | CL22 | 179.9° | 180.0° |
| C16 | C18 | C21 | C20 | 0.6° | 0.2° |
| C16 | C18 | C21 | C23 | 179.8° | 180.0° |
| C18 | C16 | C19 | H11 | 90.0° | 90.1° |
| C18 | C16 | C19 | H12 | 30.0° | 29.9° |
| C18 | C16 | C19 | H13 | 150.0° | 150.0° |
| C19 | C16 | C18 | C21 | 179.6° | 180.0° |
| C19 | C16 | C18 | CL22 | 0.2° | 0.1° |
| C16 | C19 | H11 | H12 | 120.0° | 120.0° |
| C16 | C19 | H11 | H13 | 120.0° | 120.0° |
| C16 | C19 | H12 | H13 | 120.0° | 120.0° |
| N17 | C20 | C21 | C18 | 0.1° | 0.3° |
| N17 | C20 | C21 | H14 | 180.0° | 179.9° |
| N17 | C20 | C21 | C23 | 179.5° | 180.0° |
| C18 | C21 | C20 | C23 | 179.6° | 179.7° |
| C18 | C21 | C20 | H14 | 179.9° | 179.8° |
| C18 | C21 | C23 | H15 | 89.8° | 90.0° |
| C18 | C21 | C23 | H16 | 150.2° | 150.0° |
| C18 | C21 | C23 | H17 | 30.2° | 30.0° |
| CL22 | C18 | C21 | C20 | 179.6° | 179.7° |
| CL22 | C18 | C21 | C23 | 0.0° | 0.0° |
| C20 | C21 | C23 | H15 | 89.8° | 89.7° |
| C20 | C21 | C23 | H16 | 30.2° | 30.3° |
| C20 | C21 | C23 | H17 | 150.2° | 150.3° |
| C23 | C21 | C20 | H14 | 0.5° | 0.0° |
| C21 | C23 | H15 | H16 | 120.0° | 120.0° |
| C21 | C23 | H15 | H17 | 120.0° | 120.0° |
| C21 | C23 | H16 | H17 | 120.0° | 120.1° |
| H5 | C10 | C13 | H7 | 22.3° | 25.5° |
| H5 | C10 | C13 | H8 | 143.3° | 148.8° |
| H6 | C10 | C13 | H7 | 99.9° | 98.1° |
| H6 | C10 | C13 | H8 | 21.1° | 25.2° |
| H11 | C19 | H12 | H13 | 120.0° | 120.0° |
| H15 | C23 | H16 | H17 | 120.0° | 120.0° |
