I3H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL20 | C19 | sing | 1.74Å | 1.72Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| CL22 | C21 | sing | 1.74Å | 1.74Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| O29 | C28 | sing | 1.36Å | 1.35Å | |
| C28 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C6 | sing | 1.48Å | 1.48Å | |
| C23 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| N5 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | N7 | sing | 1.33Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C2 | C4 | sing | 1.48Å | 1.48Å | |
| C2 | O3 | doub | 1.22Å | 1.22Å | |
| C4 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.38Å | |
| C8 | N13 | sing | 1.38Å | 1.37Å | |
| N10 | C11 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N13 | C11 | sing | 1.35Å | 1.35Å | |
| N13 | C14 | sing | 1.46Å | 1.47Å | |
| C11 | O12 | doub | 1.22Å | 1.21Å | |
| N10 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.08Å | 1.08Å | |
| O29 | H8 | sing | 0.97Å | 0.95Å | |
| C30 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL20 | C19 | C18 | 117.8° | 120.0° |
| CL20 | C19 | C21 | 121.5° | 120.0° |
| C18 | C19 | C21 | 120.7° | 120.0° |
| C19 | C18 | C17 | 119.5° | 120.0° |
| C19 | C18 | H5 | 120.2° | 120.0° |
| C19 | C21 | CL22 | 122.0° | 120.0° |
| C19 | C21 | C23 | 119.6° | 120.0° |
| CL22 | C21 | C23 | 118.4° | 120.0° |
| C18 | C17 | C16 | 120.4° | 120.1° |
| C18 | C17 | H4 | 119.8° | 120.0° |
| C17 | C18 | H5 | 120.2° | 120.0° |
| C21 | C23 | C16 | 120.1° | 120.0° |
| C21 | C23 | H6 | 120.0° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.2° |
| C27 | C26 | C25 | 120.1° | 120.2° |
| C26 | C27 | H7 | 120.0° | 119.9° |
| C27 | C26 | H15 | 120.0° | 119.9° |
| C27 | C28 | O29 | 122.1° | 120.0° |
| C27 | C28 | C30 | 120.2° | 120.0° |
| C28 | C27 | H7 | 120.0° | 119.9° |
| C26 | C25 | C24 | 119.7° | 120.0° |
| C26 | C25 | H14 | 120.2° | 120.0° |
| C25 | C26 | H15 | 119.9° | 119.9° |
| O29 | C28 | C30 | 117.7° | 120.0° |
| C28 | O29 | H8 | 109.5° | 114.0° |
| C28 | C30 | C24 | 120.2° | 119.8° |
| C28 | C30 | H9 | 119.9° | 120.1° |
| C25 | C24 | C30 | 119.8° | 119.8° |
| C25 | C24 | C6 | 121.9° | 120.1° |
| C24 | C25 | H14 | 120.1° | 120.0° |
| C17 | C16 | C23 | 119.7° | 120.0° |
| C17 | C16 | C15 | 123.7° | 120.0° |
| C16 | C17 | H4 | 119.8° | 119.9° |
| C30 | C24 | C6 | 118.3° | 120.1° |
| C24 | C30 | H9 | 119.9° | 120.1° |
| C24 | C6 | N5 | 118.2° | 118.9° |
| C24 | C6 | N7 | 119.9° | 118.8° |
| C23 | C16 | C15 | 116.6° | 120.0° |
| C16 | C23 | H6 | 119.9° | 120.0° |
| N1 | C2 | C4 | 118.6° | 120.0° |
| N1 | C2 | O3 | 118.8° | 120.0° |
| C2 | N1 | H10 | 120.0° | 120.0° |
| C2 | N1 | H11 | 120.0° | 120.1° |
| C6 | N5 | C4 | 123.3° | 121.0° |
| N5 | C6 | N7 | 121.8° | 122.3° |
| N5 | C4 | C2 | 119.2° | 120.7° |
| N5 | C4 | C9 | 117.0° | 118.6° |
| C6 | N7 | C8 | 119.1° | 120.6° |
| C16 | C15 | C14 | 113.9° | 109.5° |
| C16 | C15 | H2 | 108.3° | 109.5° |
| C16 | C15 | H3 | 108.4° | 109.4° |
| C4 | C2 | O3 | 122.7° | 120.0° |
| C2 | C4 | C9 | 123.8° | 120.7° |
| C4 | C9 | C8 | 118.4° | 118.6° |
| C4 | C9 | N10 | 134.6° | 134.6° |
| N7 | C8 | C9 | 120.4° | 119.1° |
| N7 | C8 | N13 | 132.7° | 134.3° |
| C8 | C9 | N10 | 107.0° | 106.9° |
| C9 | C8 | N13 | 106.9° | 106.6° |
| C9 | N10 | C11 | 107.3° | 108.3° |
| C9 | N10 | H1 | 126.4° | 125.9° |
| C8 | N13 | C11 | 107.6° | 108.5° |
| C8 | N13 | C14 | 124.7° | 125.8° |
| N10 | C11 | N13 | 111.2° | 109.8° |
| N10 | C11 | O12 | 124.1° | 125.1° |
| C11 | N10 | H1 | 126.4° | 125.9° |
| C15 | C14 | N13 | 114.0° | 109.5° |
| C14 | C15 | H2 | 108.4° | 109.5° |
| C14 | C15 | H3 | 108.4° | 109.5° |
| C15 | C14 | H12 | 108.3° | 109.4° |
| C15 | C14 | H13 | 108.3° | 109.5° |
| C11 | N13 | C14 | 127.6° | 125.8° |
| N13 | C11 | O12 | 124.7° | 125.1° |
| N13 | C14 | H12 | 108.3° | 109.5° |
| N13 | C14 | H13 | 108.3° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H10 | N1 | H11 | 120.0° | 120.0° |
| H12 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL20 | C19 | C18 | C21 | 179.6° | 180.0° |
| CL20 | C19 | C21 | CL22 | 0.1° | 0.0° |
| CL20 | C19 | C18 | C17 | 179.7° | 180.0° |
| CL20 | C19 | C21 | C23 | 179.6° | 179.8° |
| CL20 | C19 | C18 | H5 | 0.3° | 0.0° |
| C18 | C19 | C21 | CL22 | 179.8° | 180.0° |
| C19 | C18 | C17 | H5 | 180.0° | 179.9° |
| C18 | C19 | C21 | C23 | 0.0° | 0.3° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C19 | C18 | C17 | H4 | 179.6° | 179.9° |
| C19 | C21 | CL22 | C23 | 179.8° | 179.8° |
| C21 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C21 | C23 | C16 | 0.6° | 0.5° |
| C21 | C19 | C18 | H5 | 179.9° | 179.9° |
| C19 | C21 | C23 | H6 | 179.4° | 180.0° |
| CL22 | C21 | C23 | C16 | 179.7° | 179.7° |
| CL22 | C21 | C23 | H6 | 0.4° | 0.3° |
| C18 | C17 | C16 | H4 | 180.0° | 180.0° |
| C18 | C17 | C16 | C23 | 1.0° | 0.2° |
| C18 | C17 | C16 | C15 | 179.9° | 180.0° |
| C21 | C23 | C16 | C17 | 1.0° | 0.5° |
| C21 | C23 | C16 | H6 | 180.0° | 179.5° |
| C21 | C23 | C16 | C15 | 180.0° | 179.7° |
| C26 | C27 | C28 | H7 | 180.0° | 179.8° |
| C27 | C26 | C25 | H15 | 180.0° | 179.7° |
| C26 | C27 | C28 | O29 | 180.0° | 180.0° |
| C26 | C27 | C28 | C30 | 0.9° | 0.2° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C27 | C26 | C25 | H14 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.4° | 0.3° |
| C27 | C28 | O29 | C30 | 179.1° | 179.8° |
| C27 | C28 | C30 | C24 | 1.2° | 0.0° |
| C27 | C28 | O29 | H8 | 180.0° | 90.1° |
| C27 | C28 | C30 | H9 | 178.8° | 180.0° |
| C28 | C27 | C26 | H15 | 179.6° | 180.0° |
| C26 | C25 | C24 | H14 | 180.0° | 180.0° |
| C26 | C25 | C24 | C30 | 0.3° | 0.3° |
| C26 | C25 | C24 | C6 | 179.5° | 179.9° |
| C25 | C26 | C27 | H7 | 179.6° | 180.0° |
| O29 | C28 | C30 | C24 | 179.7° | 179.7° |
| O29 | C28 | C27 | H7 | 0.0° | 0.2° |
| O29 | C28 | C30 | H9 | 0.3° | 0.2° |
| C28 | C30 | C24 | C25 | 0.9° | 0.3° |
| C28 | C30 | C24 | H9 | 180.0° | 180.0° |
| C28 | C30 | C24 | C6 | 179.0° | 180.0° |
| C30 | C28 | C27 | H7 | 179.1° | 180.0° |
| C30 | C28 | O29 | H8 | 0.9° | 89.7° |
| C25 | C24 | C30 | C6 | 179.8° | 179.7° |
| C25 | C24 | C6 | N5 | 156.3° | 180.0° |
| C25 | C24 | C6 | N7 | 24.9° | 0.3° |
| C25 | C24 | C30 | H9 | 179.1° | 179.7° |
| C24 | C25 | C26 | H15 | 179.9° | 179.7° |
| C17 | C16 | C23 | C15 | 179.0° | 179.8° |
| C17 | C16 | C15 | C14 | 24.0° | 89.9° |
| C17 | C16 | C15 | H2 | 96.6° | 150.0° |
| C17 | C16 | C15 | H3 | 144.7° | 30.0° |
| C16 | C17 | C18 | H5 | 179.6° | 180.0° |
| C17 | C16 | C23 | H6 | 178.9° | 180.0° |
| C30 | C24 | C6 | N5 | 23.5° | 0.3° |
| C30 | C24 | C6 | N7 | 155.3° | 180.0° |
| C30 | C24 | C25 | H14 | 179.7° | 179.7° |
| C24 | C6 | N5 | N7 | 178.7° | 179.7° |
| C24 | C6 | N5 | C4 | 179.6° | 179.7° |
| C24 | C6 | N7 | C8 | 178.8° | 180.0° |
| C6 | C24 | C30 | H9 | 1.0° | 0.1° |
| C6 | C24 | C25 | H14 | 0.4° | 0.0° |
| C23 | C16 | C15 | C14 | 157.0° | 90.3° |
| C23 | C16 | C15 | H2 | 82.3° | 29.8° |
| C23 | C16 | C15 | H3 | 36.4° | 149.7° |
| C23 | C16 | C17 | H4 | 179.0° | 179.8° |
| N1 | C2 | C4 | N5 | 13.2° | 0.5° |
| N1 | C2 | C4 | O3 | 179.0° | 179.8° |
| N1 | C2 | C4 | C9 | 165.9° | 179.7° |
| C2 | N1 | H10 | H11 | 180.0° | 180.0° |
| C6 | N5 | C4 | C2 | 179.3° | 180.0° |
| C6 | N5 | C4 | C9 | 1.6° | 0.2° |
| N5 | C6 | N7 | C8 | 0.1° | 0.4° |
| C4 | N5 | C6 | N7 | 1.6° | 0.1° |
| N5 | C4 | C2 | C9 | 179.1° | 179.8° |
| N5 | C4 | C2 | O3 | 167.8° | 179.7° |
| N5 | C4 | C9 | C8 | 0.1° | 0.2° |
| N5 | C4 | C9 | N10 | 179.4° | 179.7° |
| C6 | N7 | C8 | C9 | 1.3° | 0.4° |
| C6 | N7 | C8 | N13 | 179.6° | 180.0° |
| C16 | C15 | C14 | H2 | 120.6° | 120.1° |
| C16 | C15 | C14 | H3 | 120.6° | 120.0° |
| C16 | C15 | C14 | N13 | 55.5° | 180.0° |
| C16 | C15 | H2 | H3 | 118.0° | 119.9° |
| C15 | C16 | C17 | H4 | 0.1° | 0.0° |
| C15 | C16 | C23 | H6 | 0.1° | 0.3° |
| C16 | C15 | C14 | H12 | 65.2° | 60.0° |
| C16 | C15 | C14 | H13 | 176.2° | 60.0° |
| C2 | C4 | C9 | C8 | 179.3° | 180.0° |
| C2 | C4 | C9 | N10 | 0.3° | 0.1° |
| C4 | C2 | N1 | H10 | 179.1° | 0.1° |
| C4 | C2 | N1 | H11 | 0.9° | 179.9° |
| O3 | C2 | C4 | C9 | 13.1° | 0.1° |
| O3 | C2 | N1 | H10 | 0.0° | 179.7° |
| O3 | C2 | N1 | H11 | 180.0° | 0.3° |
| C4 | C9 | C8 | N7 | 1.3° | 0.1° |
| C4 | C9 | C8 | N10 | 179.7° | 179.9° |
| C4 | C9 | C8 | N13 | 179.4° | 179.8° |
| C4 | C9 | N10 | C11 | 179.0° | 179.9° |
| C4 | C9 | N10 | H1 | 1.0° | 0.2° |
| N7 | C8 | C9 | N13 | 179.3° | 179.7° |
| N7 | C8 | C9 | N10 | 179.1° | 180.0° |
| N7 | C8 | N13 | C11 | 179.4° | 179.9° |
| N7 | C8 | N13 | C14 | 4.1° | 0.0° |
| C8 | C9 | N10 | C11 | 0.6° | 0.0° |
| C9 | C8 | N13 | C11 | 0.3° | 0.4° |
| C9 | C8 | N13 | C14 | 176.7° | 179.7° |
| C8 | C9 | N10 | H1 | 179.4° | 179.8° |
| N10 | C9 | C8 | N13 | 0.2° | 0.2° |
| C9 | N10 | C11 | H1 | 180.0° | 179.8° |
| C9 | N10 | C11 | N13 | 0.8° | 0.2° |
| C9 | N10 | C11 | O12 | 179.5° | 179.7° |
| C8 | N13 | C11 | N10 | 0.7° | 0.4° |
| C8 | N13 | C14 | C15 | 124.4° | 90.0° |
| C8 | N13 | C11 | C14 | 176.3° | 179.9° |
| C8 | N13 | C11 | O12 | 179.6° | 179.6° |
| C8 | N13 | C14 | H12 | 3.7° | 150.0° |
| C8 | N13 | C14 | H13 | 114.9° | 30.0° |
| N10 | C11 | N13 | O12 | 179.7° | 180.0° |
| N10 | C11 | N13 | C14 | 177.0° | 179.7° |
| C15 | C14 | N13 | C11 | 59.9° | 89.9° |
| C15 | C14 | N13 | H12 | 120.7° | 120.0° |
| C15 | C14 | N13 | H13 | 120.7° | 120.0° |
| C14 | C15 | H2 | H3 | 118.0° | 120.0° |
| C15 | C14 | H12 | H13 | 117.9° | 120.0° |
| N13 | C11 | N10 | H1 | 179.2° | 180.0° |
| C11 | N13 | C14 | H12 | 179.4° | 30.0° |
| C11 | N13 | C14 | H13 | 60.8° | 150.1° |
| C14 | N13 | C11 | O12 | 3.3° | 0.4° |
| N13 | C14 | C15 | H2 | 176.1° | 60.0° |
| N13 | C14 | C15 | H3 | 65.1° | 60.0° |
| N13 | C14 | H12 | H13 | 117.9° | 120.0° |
| O12 | C11 | N10 | H1 | 0.5° | 0.0° |
| H2 | C15 | C14 | H12 | 55.5° | 60.0° |
| H2 | C15 | C14 | H13 | 63.2° | 180.0° |
| H3 | C15 | C14 | H12 | 174.2° | 180.0° |
| H3 | C15 | C14 | H13 | 55.5° | 60.0° |
| H4 | C17 | C18 | H5 | 0.4° | 0.0° |
| H7 | C27 | C26 | H15 | 0.4° | 0.3° |
| H14 | C25 | C26 | H15 | 0.0° | 0.3° |
