YIG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| C8 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| N5 | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| N5 | O1 | sing | 1.21Å | 1.41Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.40Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.35Å | Aromatic |
| N4 | C1 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.46Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.33Å | Aromatic |
| C1 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| O1 | C5 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.46Å | |
| N2 | N1 | sing | 1.41Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O2 | sing | 1.36Å | 1.40Å | |
| O2 | C13 | sing | 1.36Å | 1.40Å | |
| C13 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 118.1° | 119.9° |
| C7 | C8 | C2 | 121.6° | 121.8° |
| C8 | C7 | H3 | 120.9° | 120.0° |
| C7 | C8 | H4 | 119.2° | 119.1° |
| C7 | C6 | N5 | 127.2° | 136.3° |
| C7 | C6 | C4 | 120.0° | 118.6° |
| C6 | C7 | H3 | 121.0° | 120.1° |
| C8 | C2 | C1 | 119.4° | 119.4° |
| C8 | C2 | C3 | 120.1° | 121.2° |
| C2 | C8 | H4 | 119.2° | 119.1° |
| C6 | N5 | O1 | 104.2° | 112.6° |
| N5 | C6 | C4 | 112.8° | 105.1° |
| N5 | O1 | C5 | 109.9° | 113.5° |
| C6 | C4 | C3 | 120.3° | 119.4° |
| C6 | C4 | C5 | 104.5° | 103.1° |
| N3 | N4 | C1 | 106.3° | 110.5° |
| N4 | N3 | N2 | 110.3° | 110.6° |
| N4 | C1 | C2 | 126.6° | 126.5° |
| N4 | C1 | N1 | 108.3° | 106.9° |
| C1 | C2 | C3 | 120.5° | 119.4° |
| C2 | C1 | N1 | 125.1° | 126.6° |
| C2 | C3 | C4 | 119.9° | 119.2° |
| C2 | C3 | H2 | 120.0° | 120.4° |
| N3 | N2 | N1 | 105.6° | 106.9° |
| C1 | N1 | N2 | 109.5° | 105.1° |
| C1 | N1 | H1 | 125.3° | 127.4° |
| O1 | C5 | C4 | 108.6° | 105.8° |
| O1 | C5 | C9 | 117.3° | 127.1° |
| C3 | C4 | C5 | 135.2° | 137.5° |
| C4 | C3 | H2 | 120.1° | 120.4° |
| C4 | C5 | C9 | 134.1° | 127.1° |
| C5 | C9 | C10 | 121.3° | 120.1° |
| C5 | C9 | C20 | 120.3° | 120.1° |
| N2 | N1 | H1 | 125.3° | 127.5° |
| C10 | C9 | C20 | 118.4° | 119.8° |
| C9 | C10 | C11 | 120.7° | 119.9° |
| C9 | C10 | H5 | 119.6° | 120.1° |
| C9 | C20 | C19 | 120.8° | 119.9° |
| C9 | C20 | H13 | 119.6° | 120.1° |
| C10 | C11 | C12 | 119.5° | 120.1° |
| C11 | C10 | H5 | 119.6° | 120.0° |
| C10 | C11 | H6 | 120.2° | 120.0° |
| C20 | C19 | C12 | 119.5° | 120.1° |
| C20 | C19 | H12 | 120.2° | 119.9° |
| C19 | C20 | H13 | 119.6° | 120.1° |
| C11 | C12 | C19 | 121.0° | 120.2° |
| C11 | C12 | O2 | 118.7° | 119.9° |
| C12 | C11 | H6 | 120.3° | 119.9° |
| C19 | C12 | O2 | 120.3° | 119.9° |
| C12 | C19 | H12 | 120.3° | 120.0° |
| C12 | O2 | C13 | 118.0° | 118.0° |
| O2 | C13 | C18 | 119.2° | 120.1° |
| O2 | C13 | C14 | 119.4° | 120.1° |
| C18 | C13 | C14 | 121.4° | 119.9° |
| C13 | C18 | C17 | 119.1° | 120.0° |
| C13 | C18 | H11 | 120.4° | 120.0° |
| C13 | C14 | C15 | 118.8° | 120.0° |
| C13 | C14 | H7 | 120.6° | 120.0° |
| C18 | C17 | C16 | 120.7° | 120.1° |
| C18 | C17 | H10 | 119.7° | 120.0° |
| C17 | C18 | H11 | 120.5° | 120.1° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C15 | C14 | H7 | 120.6° | 120.0° |
| C14 | C15 | H8 | 119.8° | 120.0° |
| C17 | C16 | C15 | 119.6° | 120.1° |
| C17 | C16 | H9 | 120.2° | 120.0° |
| C16 | C17 | H10 | 119.6° | 120.0° |
| C16 | C15 | H8 | 119.8° | 120.0° |
| C15 | C16 | H9 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H3 | 180.0° | 179.3° |
| C7 | C8 | C2 | H4 | 180.0° | 179.3° |
| C8 | C7 | C6 | N5 | 179.8° | 179.7° |
| C8 | C7 | C6 | C4 | 0.2° | 0.4° |
| C7 | C8 | C2 | C1 | 179.2° | 179.7° |
| C7 | C8 | C2 | C3 | 0.2° | 0.7° |
| C6 | C7 | C8 | C2 | 0.2° | 0.7° |
| C7 | C6 | N5 | C4 | 180.0° | 179.9° |
| C7 | C6 | N5 | O1 | 179.9° | 180.0° |
| C7 | C6 | C4 | C3 | 0.2° | 0.1° |
| C7 | C6 | C4 | C5 | 179.6° | 180.0° |
| C6 | C7 | C8 | H4 | 179.8° | 180.0° |
| C8 | C2 | C1 | N4 | 4.7° | 179.7° |
| C8 | C2 | C1 | C3 | 179.0° | 179.7° |
| C8 | C2 | C1 | N1 | 176.4° | 0.8° |
| C8 | C2 | C3 | C4 | 0.2° | 0.4° |
| C8 | C2 | C3 | H2 | 179.8° | 179.8° |
| C2 | C8 | C7 | H3 | 179.8° | 180.0° |
| C6 | N5 | O1 | C5 | 0.7° | 0.0° |
| N5 | C6 | C4 | C3 | 179.8° | 180.0° |
| N5 | C6 | C4 | C5 | 0.4° | 0.0° |
| N5 | C6 | C7 | H3 | 0.2° | 0.4° |
| O1 | N5 | C6 | C4 | 0.1° | 0.0° |
| N5 | O1 | C5 | C4 | 1.0° | 0.0° |
| N5 | O1 | C5 | C9 | 179.8° | 180.0° |
| C6 | C4 | C3 | C2 | 0.2° | 0.1° |
| C6 | C4 | C5 | O1 | 0.8° | 0.0° |
| C6 | C4 | C3 | C5 | 179.2° | 180.0° |
| C6 | C4 | C5 | C9 | 179.4° | 180.0° |
| C6 | C4 | C3 | H2 | 179.8° | 179.9° |
| C4 | C6 | C7 | H3 | 179.8° | 179.7° |
| N3 | N4 | C1 | C2 | 178.8° | 180.0° |
| N3 | N4 | C1 | N1 | 0.2° | 0.4° |
| N4 | N3 | N2 | N1 | 0.7° | 0.0° |
| N4 | C1 | C2 | N1 | 178.9° | 179.6° |
| N4 | C1 | C2 | C3 | 174.3° | 0.0° |
| C1 | N4 | N3 | N2 | 0.6° | 0.2° |
| N4 | C1 | N1 | N2 | 0.2° | 0.3° |
| N4 | C1 | N1 | H1 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 179.2° | 180.0° |
| C2 | C1 | N1 | N2 | 179.3° | 180.0° |
| C2 | C1 | N1 | H1 | 0.8° | 0.3° |
| C1 | C2 | C3 | H2 | 0.8° | 0.1° |
| C1 | C2 | C8 | H4 | 0.8° | 0.3° |
| C3 | C2 | C1 | N1 | 4.6° | 179.6° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.3° | 180.0° |
| C3 | C2 | C8 | H4 | 179.8° | 180.0° |
| N3 | N2 | N1 | C1 | 0.6° | 0.2° |
| N3 | N2 | N1 | H1 | 179.5° | 179.9° |
| C1 | N1 | N2 | H1 | 180.0° | 179.7° |
| O1 | C5 | C4 | C3 | 179.9° | 180.0° |
| O1 | C5 | C4 | C9 | 178.5° | 180.0° |
| O1 | C5 | C9 | C10 | 29.4° | 47.4° |
| O1 | C5 | C9 | C20 | 151.0° | 132.3° |
| C3 | C4 | C5 | C9 | 1.4° | 0.0° |
| C4 | C5 | C9 | C10 | 149.1° | 132.6° |
| C4 | C5 | C9 | C20 | 30.6° | 47.7° |
| C5 | C4 | C3 | H2 | 0.7° | 0.1° |
| C5 | C9 | C10 | C20 | 179.7° | 179.7° |
| C5 | C9 | C10 | C11 | 179.3° | 180.0° |
| C5 | C9 | C20 | C19 | 178.7° | 179.8° |
| C5 | C9 | C10 | H5 | 0.7° | 0.1° |
| C5 | C9 | C20 | H13 | 1.3° | 0.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C10 | C9 | C20 | C19 | 1.0° | 0.5° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | H6 | 179.7° | 180.0° |
| C10 | C9 | C20 | H13 | 179.0° | 179.7° |
| C20 | C9 | C10 | C11 | 0.4° | 0.3° |
| C9 | C20 | C19 | H13 | 180.0° | 179.8° |
| C9 | C20 | C19 | C12 | 1.4° | 0.5° |
| C20 | C9 | C10 | H5 | 179.6° | 179.8° |
| C9 | C20 | C19 | H12 | 178.6° | 179.7° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C19 | 0.7° | 0.1° |
| C10 | C11 | C12 | O2 | 179.5° | 180.0° |
| C20 | C19 | C12 | C11 | 1.3° | 0.1° |
| C20 | C19 | C12 | H12 | 180.0° | 179.8° |
| C20 | C19 | C12 | O2 | 178.9° | 179.8° |
| C11 | C12 | C19 | O2 | 179.8° | 179.9° |
| C11 | C12 | O2 | C13 | 158.3° | 75.9° |
| C12 | C11 | C10 | H5 | 179.7° | 179.9° |
| C11 | C12 | C19 | H12 | 178.7° | 179.9° |
| C19 | C12 | O2 | C13 | 21.9° | 104.0° |
| C19 | C12 | C11 | H6 | 179.3° | 180.0° |
| C12 | C19 | C20 | H13 | 178.5° | 179.8° |
| C12 | O2 | C13 | C18 | 83.2° | 174.2° |
| C12 | O2 | C13 | C14 | 95.2° | 6.1° |
| O2 | C12 | C11 | H6 | 0.5° | 0.1° |
| O2 | C12 | C19 | H12 | 1.1° | 0.0° |
| O2 | C13 | C18 | C14 | 178.3° | 179.7° |
| O2 | C13 | C18 | C17 | 178.3° | 179.7° |
| O2 | C13 | C14 | C15 | 179.3° | 180.0° |
| O2 | C13 | C14 | H7 | 0.6° | 0.1° |
| O2 | C13 | C18 | H11 | 1.7° | 0.0° |
| C13 | C18 | C17 | H11 | 180.0° | 179.7° |
| C18 | C13 | C14 | C15 | 1.0° | 0.3° |
| C13 | C18 | C17 | C16 | 1.1° | 0.5° |
| C18 | C13 | C14 | H7 | 179.0° | 179.8° |
| C13 | C18 | C17 | H10 | 178.9° | 179.8° |
| C14 | C13 | C18 | C17 | 0.0° | 0.5° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C13 | C14 | C15 | H8 | 179.0° | 179.9° |
| C14 | C13 | C18 | H11 | 180.0° | 179.7° |
| C18 | C17 | C16 | H10 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 1.1° | 0.3° |
| C18 | C17 | C16 | H9 | 178.9° | 179.7° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | H8 | 180.0° | 179.9° |
| C16 | C17 | C18 | H11 | 178.9° | 179.7° |
| C16 | C15 | C14 | H7 | 179.0° | 179.9° |
| C15 | C16 | C17 | H10 | 178.9° | 180.0° |
| H3 | C7 | C8 | H4 | 0.2° | 0.6° |
| H5 | C10 | C11 | H6 | 0.2° | 0.0° |
| H7 | C14 | C15 | H8 | 1.1° | 0.0° |
| H8 | C15 | C16 | H9 | 0.0° | 0.1° |
| H9 | C16 | C17 | H10 | 1.1° | 0.0° |
| H10 | C17 | C18 | H11 | 1.1° | 0.0° |
| H12 | C19 | C20 | H13 | 1.5° | 0.0° |
