IY1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C | N | sing | 1.46Å | 1.46Å | |
| C1 | N | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| N | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.44Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | |
| C7 | N1 | sing | 1.37Å | 1.42Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | |
| O2 | N2 | sing | 1.22Å | 1.22Å | |
| N1 | C12 | sing | 1.40Å | 1.44Å | |
| N1 | C11 | sing | 1.35Å | 1.42Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.44Å | |
| C10 | C18 | sing | 1.43Å | 1.43Å | |
| C15 | N2 | sing | 1.48Å | 1.47Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | O1 | doub | 1.22Å | 1.22Å | |
| C11 | O | doub | 1.22Å | 1.23Å | |
| C18 | N3 | trip | 1.14Å | 1.14Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 120.7° | 120.7° |
| C3 | C2 | C1 | 118.5° | 119.9° |
| C2 | C3 | H11 | 119.6° | 119.6° |
| C3 | C2 | H12 | 120.8° | 120.1° |
| C3 | C4 | C5 | 120.7° | 120.5° |
| C3 | C4 | H10 | 119.6° | 119.8° |
| C4 | C3 | H11 | 119.7° | 119.7° |
| C2 | C1 | N | 129.5° | 132.6° |
| C2 | C1 | C6 | 121.6° | 119.2° |
| C1 | C2 | H12 | 120.8° | 120.1° |
| C4 | C5 | C6 | 119.7° | 119.8° |
| C4 | C5 | H9 | 120.2° | 120.1° |
| C5 | C4 | H10 | 119.7° | 119.7° |
| C | N | C1 | 124.4° | 125.0° |
| C | N | C8 | 126.9° | 125.0° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H4 | 109.5° | 109.5° |
| N | C1 | C6 | 108.9° | 108.2° |
| C1 | N | C8 | 108.8° | 110.0° |
| C1 | C6 | C5 | 118.9° | 119.9° |
| C1 | C6 | C7 | 106.0° | 106.6° |
| C5 | C6 | C7 | 135.1° | 133.5° |
| C6 | C5 | H9 | 120.1° | 120.1° |
| N | C8 | C7 | 107.7° | 108.6° |
| N | C8 | C9 | 132.5° | 131.8° |
| C6 | C7 | C8 | 108.7° | 106.6° |
| C6 | C7 | N1 | 132.6° | 132.7° |
| C7 | C8 | C9 | 119.8° | 119.5° |
| C8 | C7 | N1 | 118.8° | 120.7° |
| C8 | C9 | C10 | 121.4° | 119.2° |
| C8 | C9 | H1 | 119.3° | 120.4° |
| C7 | N1 | C12 | 120.6° | 119.6° |
| C7 | N1 | C11 | 123.1° | 120.9° |
| C16 | C17 | C12 | 120.3° | 119.9° |
| C17 | C16 | C15 | 118.6° | 120.0° |
| C16 | C17 | H5 | 119.9° | 120.0° |
| C17 | C16 | H6 | 120.7° | 120.0° |
| C17 | C12 | N1 | 119.9° | 120.1° |
| C17 | C12 | C13 | 119.9° | 119.9° |
| C12 | C17 | H5 | 119.9° | 120.1° |
| C16 | C15 | N2 | 118.9° | 119.9° |
| C16 | C15 | C14 | 122.3° | 120.2° |
| C15 | C16 | H6 | 120.7° | 120.0° |
| C9 | C10 | C11 | 121.4° | 119.5° |
| C9 | C10 | C18 | 121.8° | 120.3° |
| C10 | C9 | H1 | 119.3° | 120.3° |
| O2 | N2 | C15 | 118.2° | 119.9° |
| O2 | N2 | O1 | 123.6° | 120.1° |
| C12 | N1 | C11 | 116.3° | 119.6° |
| N1 | C12 | C13 | 120.0° | 120.0° |
| N1 | C11 | C10 | 115.5° | 120.2° |
| N1 | C11 | O | 119.4° | 119.9° |
| C12 | C13 | C14 | 120.2° | 119.9° |
| C12 | C13 | H8 | 119.9° | 120.0° |
| C11 | C10 | C18 | 116.8° | 120.2° |
| C10 | C11 | O | 125.1° | 119.9° |
| C10 | C18 | N3 | 177.4° | 179.9° |
| N2 | C15 | C14 | 118.9° | 119.9° |
| C15 | N2 | O1 | 118.2° | 120.0° |
| C15 | C14 | C13 | 118.7° | 120.1° |
| C15 | C14 | H7 | 120.7° | 120.0° |
| C13 | C14 | H7 | 120.7° | 120.0° |
| C14 | C13 | H8 | 119.9° | 120.1° |
| H2 | C | H3 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H11 | 180.0° | 179.9° |
| C3 | C2 | C1 | H12 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | N | 179.6° | 179.9° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H9 | 179.8° | 180.0° |
| C4 | C3 | C2 | H12 | 179.9° | 180.0° |
| C2 | C1 | N | C | 0.7° | 0.0° |
| C2 | C1 | N | C6 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | N | C8 | 179.3° | 180.0° |
| C2 | C1 | C6 | C7 | 179.4° | 180.0° |
| C1 | C2 | C3 | H11 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.2° | 180.0° |
| C5 | C4 | C3 | H11 | 180.0° | 180.0° |
| C | N | C1 | C8 | 180.0° | 180.0° |
| C | N | C1 | C6 | 179.6° | 180.0° |
| C | N | C8 | C7 | 179.7° | 180.0° |
| C | N | C8 | C9 | 0.5° | 0.1° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H2 | H4 | 120.0° | 120.0° |
| N | C | H3 | H4 | 120.0° | 120.0° |
| N | C1 | C6 | C5 | 179.8° | 179.9° |
| N | C1 | C6 | C7 | 0.3° | 0.0° |
| C1 | N | C8 | C7 | 0.2° | 0.0° |
| C1 | N | C8 | C9 | 179.5° | 180.0° |
| C1 | N | C | H2 | 180.0° | 90.0° |
| C1 | N | C | H3 | 60.0° | 30.0° |
| C1 | N | C | H4 | 60.0° | 150.0° |
| N | C1 | C2 | H12 | 0.4° | 0.0° |
| C1 | C6 | C5 | C7 | 179.4° | 179.9° |
| C6 | C1 | N | C8 | 0.3° | 0.0° |
| C1 | C6 | C7 | C8 | 0.1° | 0.0° |
| C1 | C6 | C7 | N1 | 179.8° | 179.7° |
| C1 | C6 | C5 | H9 | 179.8° | 180.0° |
| C6 | C1 | C2 | H12 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C7 | N1 | 0.7° | 0.2° |
| C6 | C5 | C4 | H10 | 179.8° | 180.0° |
| N | C8 | C7 | C6 | 0.1° | 0.1° |
| N | C8 | C7 | C9 | 179.8° | 179.9° |
| N | C8 | C7 | N1 | 179.6° | 179.7° |
| N | C8 | C9 | C10 | 179.7° | 180.0° |
| N | C8 | C9 | H1 | 0.3° | 0.0° |
| C8 | N | C | H2 | 0.0° | 90.0° |
| C8 | N | C | H3 | 120.1° | 150.0° |
| C8 | N | C | H4 | 120.0° | 30.0° |
| C6 | C7 | C8 | N1 | 179.7° | 179.8° |
| C6 | C7 | C8 | C9 | 179.7° | 180.0° |
| C6 | C7 | N1 | C12 | 0.8° | 0.3° |
| C6 | C7 | N1 | C11 | 179.8° | 179.8° |
| C7 | C6 | C5 | H9 | 0.8° | 0.1° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | N1 | C12 | 178.8° | 180.0° |
| C8 | C7 | N1 | C11 | 0.6° | 0.5° |
| C7 | C8 | C9 | H1 | 179.9° | 179.9° |
| C9 | C8 | C7 | N1 | 0.6° | 0.2° |
| C8 | C9 | C10 | H1 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C8 | C9 | C10 | C18 | 177.3° | 179.7° |
| C7 | N1 | C12 | C17 | 62.3° | 89.9° |
| C7 | N1 | C12 | C11 | 179.4° | 179.5° |
| C7 | N1 | C12 | C13 | 113.8° | 90.4° |
| C7 | N1 | C11 | C10 | 0.1° | 0.5° |
| C7 | N1 | C11 | O | 179.8° | 179.5° |
| C16 | C17 | C12 | H5 | 180.0° | 179.9° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C16 | C17 | C12 | N1 | 174.3° | 180.0° |
| C16 | C17 | C12 | C13 | 1.8° | 0.2° |
| C17 | C16 | C15 | N2 | 177.4° | 180.0° |
| C17 | C16 | C15 | C14 | 1.3° | 0.1° |
| C12 | C17 | C16 | C15 | 0.4° | 0.1° |
| C17 | C12 | N1 | C13 | 176.1° | 179.8° |
| C17 | C12 | N1 | C11 | 118.3° | 89.6° |
| C17 | C12 | C13 | C14 | 1.6° | 0.5° |
| C12 | C17 | C16 | H6 | 179.6° | 180.0° |
| C17 | C12 | C13 | H8 | 178.4° | 179.7° |
| C16 | C15 | N2 | O2 | 0.2° | 180.0° |
| C16 | C15 | N2 | C14 | 178.7° | 179.9° |
| C16 | C15 | N2 | O1 | 179.4° | 0.0° |
| C16 | C15 | C14 | C13 | 1.5° | 0.2° |
| C15 | C16 | C17 | H5 | 179.6° | 180.0° |
| C16 | C15 | C14 | H7 | 178.5° | 180.0° |
| C9 | C10 | C11 | N1 | 0.7° | 0.3° |
| C9 | C10 | C11 | C18 | 178.1° | 179.7° |
| C9 | C10 | C11 | O | 179.1° | 179.8° |
| C9 | C10 | C18 | N3 | 171.7° | 32.7° |
| O2 | N2 | C15 | O1 | 179.1° | 179.9° |
| O2 | N2 | C15 | C14 | 178.5° | 0.1° |
| C12 | N1 | C11 | C10 | 179.5° | 180.0° |
| C12 | N1 | C11 | O | 0.4° | 0.1° |
| N1 | C12 | C13 | C14 | 174.5° | 179.7° |
| N1 | C12 | C17 | H5 | 5.7° | 0.0° |
| N1 | C12 | C13 | H8 | 5.5° | 0.1° |
| C11 | N1 | C12 | C13 | 65.6° | 90.2° |
| N1 | C11 | C10 | O | 179.8° | 179.9° |
| N1 | C11 | C10 | C18 | 177.4° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.5° |
| C12 | C13 | C14 | H8 | 180.0° | 179.8° |
| C13 | C12 | C17 | H5 | 178.2° | 179.7° |
| C12 | C13 | C14 | H7 | 180.0° | 179.7° |
| C11 | C10 | C18 | N3 | 6.4° | 147.0° |
| C11 | C10 | C9 | H1 | 179.3° | 180.0° |
| C18 | C10 | C11 | O | 2.7° | 0.1° |
| C18 | C10 | C9 | H1 | 2.7° | 0.3° |
| N2 | C15 | C14 | C13 | 177.2° | 179.7° |
| N2 | C15 | C16 | H6 | 2.6° | 0.0° |
| N2 | C15 | C14 | H7 | 2.8° | 0.1° |
| C14 | C15 | N2 | O1 | 0.7° | 180.0° |
| C15 | C14 | C13 | H7 | 180.0° | 179.8° |
| C14 | C15 | C16 | H6 | 178.7° | 180.0° |
| C15 | C14 | C13 | H8 | 180.0° | 179.7° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H5 | C17 | C16 | H6 | 0.4° | 0.0° |
| H7 | C14 | C13 | H8 | 0.0° | 0.1° |
| H9 | C5 | C4 | H10 | 0.2° | 0.0° |
| H10 | C4 | C3 | H11 | 0.0° | 0.0° |
| H11 | C3 | C2 | H12 | 0.1° | 0.1° |
