IHC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C1 | doub | 1.21Å | 1.33Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.80Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.34Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C17 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | CL2 | sing | 1.74Å | 1.80Å | |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| C2 | O3 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.40Å | Aromatic |
| O3 | C3 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| N4 | C9 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.62Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.36Å | |
| C18 | N5 | sing | 1.35Å | 1.37Å | Aromatic |
| S | C7 | sing | 1.71Å | 1.67Å | Aromatic |
| N5 | C7 | doub | 1.28Å | 1.37Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 119.4° | 120.3° |
| C15 | C14 | C13 | 120.3° | 120.2° |
| C15 | C14 | H10 | 119.9° | 119.9° |
| C14 | C15 | H11 | 120.3° | 119.9° |
| C15 | C16 | C17 | 120.4° | 120.1° |
| C16 | C15 | H11 | 120.3° | 119.8° |
| C15 | C16 | H12 | 119.8° | 120.0° |
| C14 | C13 | CL1 | 119.5° | 120.1° |
| C14 | C13 | C12 | 120.2° | 119.8° |
| C13 | C14 | H10 | 119.9° | 119.9° |
| O2 | C1 | O1 | 119.2° | 120.0° |
| O2 | C1 | C2 | 121.2° | 120.0° |
| C16 | C17 | C12 | 120.2° | 119.9° |
| C16 | C17 | CL2 | 119.1° | 120.1° |
| C17 | C16 | H12 | 119.9° | 119.9° |
| CL1 | C13 | C12 | 120.3° | 120.1° |
| C13 | C12 | C17 | 119.5° | 119.7° |
| C13 | C12 | C11 | 120.2° | 120.2° |
| O1 | C1 | C2 | 119.7° | 120.0° |
| C1 | O1 | H2 | 109.5° | 117.0° |
| C1 | C2 | O3 | 107.7° | 109.5° |
| C1 | C2 | H3 | 109.9° | 109.4° |
| C1 | C2 | H4 | 109.9° | 109.5° |
| C12 | C17 | CL2 | 120.7° | 120.1° |
| C17 | C12 | C11 | 120.2° | 120.1° |
| C12 | C11 | C10 | 119.9° | 120.7° |
| C12 | C11 | N4 | 120.4° | 120.7° |
| C2 | O3 | C3 | 120.5° | 117.0° |
| O3 | C2 | H3 | 109.9° | 109.5° |
| O3 | C2 | H4 | 109.9° | 109.5° |
| C11 | C10 | N3 | 119.6° | 119.2° |
| C10 | C11 | N4 | 119.7° | 118.6° |
| C11 | C10 | H9 | 120.2° | 120.4° |
| C10 | N3 | N2 | 119.8° | 120.6° |
| N3 | C10 | H9 | 120.2° | 120.4° |
| C11 | N4 | C9 | 121.2° | 119.3° |
| N3 | N2 | C9 | 120.4° | 121.5° |
| O3 | C3 | C4 | 119.2° | 119.7° |
| O3 | C3 | C19 | 120.2° | 119.8° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C4 | C3 | C19 | 120.7° | 120.5° |
| C3 | C4 | H5 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.0° | 120.2° |
| C5 | C4 | H5 | 120.2° | 120.0° |
| C4 | C5 | H6 | 120.5° | 119.9° |
| C3 | C19 | C18 | 120.1° | 120.3° |
| C3 | C19 | H13 | 119.9° | 119.9° |
| C5 | C6 | C18 | 122.3° | 120.4° |
| C5 | C6 | S | 123.9° | 131.6° |
| C6 | C5 | H6 | 120.5° | 119.9° |
| N4 | C9 | N2 | 119.2° | 120.8° |
| N4 | C9 | N1 | 122.0° | 119.6° |
| N2 | C9 | N1 | 118.8° | 119.6° |
| C19 | C18 | C6 | 118.3° | 118.6° |
| C19 | C18 | N5 | 132.2° | 129.6° |
| C18 | C19 | H13 | 119.9° | 119.8° |
| C18 | C6 | S | 113.8° | 108.0° |
| C6 | C18 | N5 | 109.5° | 111.8° |
| C6 | S | C7 | 92.5° | 90.8° |
| C9 | N1 | C8 | 123.8° | 120.0° |
| C9 | N1 | H1 | 105.8° | 120.0° |
| C18 | N5 | C7 | 113.3° | 117.8° |
| S | C7 | N5 | 110.8° | 111.5° |
| S | C7 | C8 | 115.2° | 124.2° |
| N5 | C7 | C8 | 134.0° | 124.2° |
| N1 | C8 | C7 | 110.1° | 109.5° |
| C8 | N1 | H1 | 105.8° | 120.0° |
| N1 | C8 | H7 | 109.3° | 109.4° |
| N1 | C8 | H8 | 109.3° | 109.4° |
| C7 | C8 | H7 | 109.3° | 109.5° |
| C7 | C8 | H8 | 109.3° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C15 | C14 | C13 | CL1 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C15 | C16 | H12 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 179.8° |
| C15 | C16 | C17 | C12 | 0.6° | 0.5° |
| C15 | C16 | C17 | CL2 | 179.9° | 180.0° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C14 | C13 | CL1 | C12 | 179.8° | 179.9° |
| C14 | C13 | C12 | C17 | 0.6° | 0.3° |
| C14 | C13 | C12 | C11 | 179.7° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| O2 | C1 | O1 | C2 | 179.8° | 179.7° |
| O2 | C1 | C2 | O3 | 156.3° | 0.3° |
| O2 | C1 | O1 | H2 | 0.0° | 0.2° |
| O2 | C1 | C2 | H3 | 36.5° | 120.2° |
| O2 | C1 | C2 | H4 | 84.0° | 119.7° |
| C16 | C17 | C12 | C13 | 0.8° | 0.6° |
| C16 | C17 | C12 | CL2 | 179.3° | 179.5° |
| C16 | C17 | C12 | C11 | 179.9° | 179.8° |
| C17 | C16 | C15 | H11 | 179.8° | 179.8° |
| CL1 | C13 | C12 | C17 | 179.6° | 179.8° |
| CL1 | C13 | C12 | C11 | 0.5° | 0.1° |
| CL1 | C13 | C14 | H10 | 0.0° | 0.0° |
| C13 | C12 | C17 | C11 | 179.1° | 179.7° |
| C13 | C12 | C17 | CL2 | 179.9° | 179.9° |
| C13 | C12 | C11 | C10 | 110.0° | 129.1° |
| C13 | C12 | C11 | N4 | 69.0° | 50.9° |
| C12 | C13 | C14 | H10 | 179.8° | 180.0° |
| O1 | C1 | C2 | O3 | 23.9° | 180.0° |
| O1 | C1 | C2 | H3 | 143.7° | 60.0° |
| O1 | C1 | C2 | H4 | 95.8° | 60.0° |
| C1 | C2 | O3 | H3 | 119.8° | 120.0° |
| C1 | C2 | O3 | H4 | 119.7° | 120.0° |
| C1 | C2 | O3 | C3 | 159.6° | 180.0° |
| C2 | C1 | O1 | H2 | 179.8° | 180.0° |
| C1 | C2 | H3 | H4 | 120.8° | 120.0° |
| C17 | C12 | C11 | C10 | 69.1° | 51.2° |
| C17 | C12 | C11 | N4 | 111.9° | 128.7° |
| C12 | C17 | C16 | H12 | 179.5° | 179.7° |
| CL2 | C17 | C12 | C11 | 0.8° | 0.3° |
| CL2 | C17 | C16 | H12 | 0.1° | 0.2° |
| C12 | C11 | C10 | N4 | 179.0° | 180.0° |
| C12 | C11 | C10 | N3 | 179.8° | 179.9° |
| C12 | C11 | N4 | C9 | 179.9° | 179.9° |
| C12 | C11 | C10 | H9 | 0.2° | 0.0° |
| C2 | O3 | C3 | C4 | 12.6° | 0.3° |
| C2 | O3 | C3 | C19 | 167.1° | 180.0° |
| O3 | C2 | H3 | H4 | 120.8° | 120.0° |
| C11 | C10 | N3 | H9 | 180.0° | 180.0° |
| C11 | C10 | N3 | N2 | 0.4° | 0.0° |
| C10 | C11 | N4 | C9 | 1.1° | 0.1° |
| N3 | C10 | C11 | N4 | 0.8° | 0.1° |
| C10 | N3 | N2 | C9 | 0.4° | 0.0° |
| C11 | N4 | C9 | N2 | 1.1° | 0.0° |
| C11 | N4 | C9 | N1 | 180.0° | 179.9° |
| N4 | C11 | C10 | H9 | 179.2° | 180.0° |
| N3 | N2 | C9 | N4 | 0.7° | 0.0° |
| N3 | N2 | C9 | N1 | 179.6° | 180.0° |
| N2 | N3 | C10 | H9 | 179.6° | 180.0° |
| O3 | C3 | C4 | C19 | 179.6° | 179.7° |
| O3 | C3 | C4 | C5 | 179.9° | 179.7° |
| O3 | C3 | C19 | C18 | 179.8° | 179.7° |
| C3 | O3 | C2 | H3 | 80.6° | 60.0° |
| C3 | O3 | C2 | H4 | 39.9° | 60.0° |
| O3 | C3 | C4 | H5 | 0.1° | 0.3° |
| O3 | C3 | C19 | H13 | 0.2° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C19 | C18 | 0.2° | 0.0° |
| C3 | C4 | C5 | H6 | 179.7° | 179.9° |
| C4 | C3 | C19 | H13 | 179.8° | 179.8° |
| C5 | C4 | C3 | C19 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C18 | 0.2° | 0.1° |
| C4 | C5 | C6 | S | 180.0° | 180.0° |
| C3 | C19 | C18 | H13 | 180.0° | 179.8° |
| C3 | C19 | C18 | C6 | 0.1° | 0.0° |
| C3 | C19 | C18 | N5 | 179.6° | 180.0° |
| C19 | C3 | C4 | H5 | 179.7° | 180.0° |
| C5 | C6 | C18 | C19 | 0.1° | 0.1° |
| C5 | C6 | C18 | S | 179.8° | 179.9° |
| C5 | C6 | C18 | N5 | 179.6° | 180.0° |
| C5 | C6 | S | C7 | 179.9° | 179.9° |
| C6 | C5 | C4 | H5 | 179.7° | 180.0° |
| N4 | C9 | N2 | N1 | 178.9° | 180.0° |
| N4 | C9 | N1 | C8 | 19.9° | 180.0° |
| N4 | C9 | N1 | H1 | 102.0° | 0.0° |
| N2 | C9 | N1 | C8 | 161.2° | 0.1° |
| N2 | C9 | N1 | H1 | 76.8° | 180.0° |
| C19 | C18 | C6 | N5 | 179.7° | 180.0° |
| C19 | C18 | C6 | S | 180.0° | 180.0° |
| C19 | C18 | N5 | C7 | 179.9° | 180.0° |
| C18 | C6 | S | C7 | 0.0° | 0.0° |
| C6 | C18 | N5 | C7 | 0.4° | 0.0° |
| C18 | C6 | C5 | H6 | 179.8° | 180.0° |
| C6 | C18 | C19 | H13 | 179.9° | 179.8° |
| S | C6 | C18 | N5 | 0.2° | 0.0° |
| C6 | S | C7 | N5 | 0.3° | 0.0° |
| C6 | S | C7 | C8 | 179.6° | 180.0° |
| S | C6 | C5 | H6 | 0.0° | 0.1° |
| C9 | N1 | C8 | H1 | 121.9° | 180.0° |
| C9 | N1 | C8 | C7 | 64.8° | 180.0° |
| C9 | N1 | C8 | H7 | 175.1° | 60.0° |
| C9 | N1 | C8 | H8 | 55.3° | 60.0° |
| C18 | N5 | C7 | S | 0.4° | 0.0° |
| C18 | N5 | C7 | C8 | 179.3° | 180.0° |
| N5 | C18 | C19 | H13 | 0.5° | 0.2° |
| S | C7 | N5 | C8 | 179.8° | 180.0° |
| S | C7 | C8 | N1 | 43.1° | 90.0° |
| S | C7 | C8 | H7 | 77.0° | 150.1° |
| S | C7 | C8 | H8 | 163.2° | 30.0° |
| N5 | C7 | C8 | N1 | 136.7° | 90.0° |
| N5 | C7 | C8 | H7 | 103.2° | 30.0° |
| N5 | C7 | C8 | H8 | 16.6° | 150.0° |
| N1 | C8 | C7 | H7 | 120.1° | 120.0° |
| N1 | C8 | C7 | H8 | 120.1° | 120.0° |
| N1 | C8 | H7 | H8 | 119.7° | 119.9° |
| C7 | C8 | N1 | H1 | 57.1° | 0.0° |
| C7 | C8 | H7 | H8 | 119.7° | 120.1° |
| H1 | N1 | C8 | H7 | 63.0° | 120.0° |
| H1 | N1 | C8 | H8 | 177.3° | 120.0° |
| H5 | C4 | C5 | H6 | 0.3° | 0.1° |
| H10 | C14 | C15 | H11 | 0.1° | 0.0° |
| H11 | C15 | C16 | H12 | 0.2° | 0.0° |
