I6Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | N2 | sing | 1.47Å | 1.47Å | |
| C15 | N3 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | N1 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| N3 | C14 | sing | 1.47Å | 1.47Å | |
| N4 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.48Å | |
| C3 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| N3 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | N2 | 110.7° | 109.4° |
| C16 | C15 | N3 | 110.1° | 109.4° |
| C16 | C15 | H13 | 109.3° | 109.5° |
| C16 | C15 | H14 | 109.3° | 109.5° |
| C15 | C16 | H15 | 109.2° | 109.4° |
| C15 | C16 | H16 | 109.2° | 109.4° |
| C16 | N2 | C12 | 111.2° | 111.0° |
| C16 | N2 | C13 | 109.2° | 110.9° |
| N2 | C16 | H15 | 109.2° | 109.6° |
| N2 | C16 | H16 | 109.2° | 109.5° |
| C15 | N3 | C14 | 109.6° | 110.9° |
| N3 | C15 | H13 | 109.3° | 109.5° |
| N3 | C15 | H14 | 109.3° | 109.4° |
| C15 | N3 | H23 | 109.4° | 111.0° |
| C5 | C6 | C7 | 117.6° | 120.2° |
| C6 | C5 | C4 | 121.5° | 120.7° |
| C6 | C5 | H3 | 119.2° | 119.6° |
| C5 | C6 | H4 | 121.2° | 119.9° |
| C6 | C7 | N1 | 130.6° | 133.3° |
| C6 | C7 | C8 | 122.1° | 119.6° |
| C7 | C6 | H4 | 121.2° | 119.9° |
| C5 | C4 | C3 | 120.2° | 119.9° |
| C5 | C4 | C17 | 120.0° | 120.1° |
| C4 | C5 | H3 | 119.2° | 119.6° |
| C2 | C1 | N4 | 123.4° | 120.9° |
| C1 | C2 | C3 | 119.3° | 119.0° |
| C2 | C1 | H1 | 118.3° | 119.6° |
| C1 | C2 | H2 | 120.3° | 120.5° |
| C1 | N4 | C19 | 117.2° | 122.0° |
| N4 | C1 | H1 | 118.3° | 119.5° |
| C2 | C3 | C4 | 121.8° | 120.9° |
| C2 | C3 | C18 | 117.6° | 118.2° |
| C3 | C2 | H2 | 120.4° | 120.5° |
| N1 | C11 | C12 | 112.9° | 109.5° |
| C11 | N1 | C7 | 125.5° | 125.0° |
| C11 | N1 | C10 | 125.4° | 125.0° |
| N1 | C11 | H5 | 108.6° | 109.4° |
| N1 | C11 | H6 | 108.6° | 109.4° |
| C11 | C12 | N2 | 112.4° | 109.5° |
| C12 | C11 | H5 | 108.6° | 109.5° |
| C12 | C11 | H6 | 108.6° | 109.5° |
| C11 | C12 | H7 | 108.7° | 109.5° |
| C11 | C12 | H8 | 108.7° | 109.5° |
| C12 | N2 | C13 | 111.4° | 111.0° |
| N2 | C12 | H7 | 108.7° | 109.4° |
| N2 | C12 | H8 | 108.7° | 109.4° |
| N2 | C13 | C14 | 111.2° | 109.4° |
| N2 | C13 | H9 | 109.0° | 109.5° |
| N2 | C13 | H10 | 109.0° | 109.5° |
| N3 | C14 | C13 | 110.4° | 109.4° |
| N3 | C14 | H11 | 109.2° | 109.5° |
| N3 | C14 | H12 | 109.2° | 109.5° |
| C14 | N3 | H23 | 109.4° | 111.0° |
| N4 | C19 | C18 | 122.9° | 120.9° |
| N4 | C19 | H20 | 118.6° | 119.6° |
| N1 | C7 | C8 | 107.3° | 107.1° |
| C7 | N1 | C10 | 109.0° | 109.9° |
| C7 | C8 | C17 | 119.1° | 119.9° |
| C7 | C8 | C9 | 106.8° | 106.1° |
| C4 | C3 | C18 | 120.5° | 120.9° |
| C3 | C4 | C17 | 119.6° | 120.0° |
| C3 | C18 | C19 | 119.6° | 119.0° |
| C3 | C18 | H19 | 120.2° | 120.5° |
| C4 | C17 | C8 | 119.6° | 119.4° |
| C4 | C17 | H18 | 120.2° | 120.3° |
| N1 | C10 | C9 | 109.1° | 109.9° |
| N1 | C10 | H17 | 125.5° | 125.0° |
| C14 | C13 | H9 | 109.1° | 109.4° |
| C14 | C13 | H10 | 109.0° | 109.5° |
| C13 | C14 | H11 | 109.2° | 109.5° |
| C13 | C14 | H12 | 109.2° | 109.5° |
| C19 | C18 | H19 | 120.2° | 120.4° |
| C18 | C19 | H20 | 118.5° | 119.5° |
| C17 | C8 | C9 | 134.0° | 134.0° |
| C8 | C17 | H18 | 120.2° | 120.3° |
| C8 | C9 | C10 | 107.8° | 107.0° |
| C8 | C9 | H21 | 126.1° | 126.5° |
| C9 | C10 | H17 | 125.5° | 125.1° |
| C10 | C9 | H21 | 126.1° | 126.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | N2 | H15 | 120.2° | 120.0° |
| C15 | C16 | N2 | H16 | 120.2° | 119.9° |
| C16 | C15 | N3 | H13 | 120.1° | 120.1° |
| C16 | C15 | N3 | H14 | 120.1° | 119.9° |
| C15 | C16 | N2 | C12 | 65.6° | 176.8° |
| C15 | C16 | N2 | C13 | 57.7° | 59.3° |
| C16 | C15 | N3 | C14 | 59.0° | 59.3° |
| C16 | C15 | H13 | H14 | 119.8° | 120.1° |
| C15 | C16 | H15 | H16 | 119.4° | 119.9° |
| C16 | C15 | N3 | H23 | 179.1° | 64.6° |
| N2 | C16 | C15 | N3 | 59.5° | 58.3° |
| C16 | N2 | C12 | C11 | 69.0° | 170.0° |
| C16 | N2 | C12 | C13 | 122.0° | 123.8° |
| C16 | N2 | C13 | C14 | 56.9° | 59.3° |
| C16 | N2 | C12 | H7 | 170.5° | 70.0° |
| C16 | N2 | C12 | H8 | 51.4° | 50.0° |
| C16 | N2 | C13 | H9 | 63.3° | 60.6° |
| C16 | N2 | C13 | H10 | 177.2° | 179.3° |
| N2 | C16 | C15 | H13 | 60.6° | 178.4° |
| N2 | C16 | C15 | H14 | 179.6° | 61.6° |
| N2 | C16 | H15 | H16 | 119.4° | 120.1° |
| C15 | N3 | C14 | H23 | 120.0° | 123.9° |
| C15 | N3 | C14 | C13 | 58.1° | 59.3° |
| C15 | N3 | C14 | H11 | 62.0° | 60.7° |
| C15 | N3 | C14 | H12 | 178.3° | 179.3° |
| N3 | C15 | H13 | H14 | 119.7° | 120.0° |
| N3 | C15 | C16 | H15 | 60.7° | 178.4° |
| N3 | C15 | C16 | H16 | 179.7° | 61.6° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | N1 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.3° |
| C6 | C5 | C4 | C3 | 177.1° | 180.0° |
| C6 | C5 | C4 | C17 | 2.3° | 0.4° |
| C7 | C6 | C5 | C4 | 1.1° | 0.1° |
| C6 | C7 | N1 | C11 | 0.7° | 0.0° |
| C6 | C7 | N1 | C8 | 179.9° | 179.7° |
| C6 | C7 | N1 | C10 | 179.2° | 180.0° |
| C6 | C7 | C8 | C17 | 0.2° | 0.3° |
| C6 | C7 | C8 | C9 | 179.6° | 179.7° |
| C7 | C6 | C5 | H3 | 178.9° | 179.9° |
| C5 | C4 | C3 | C2 | 9.1° | 0.4° |
| C5 | C4 | C3 | C17 | 174.9° | 179.6° |
| C5 | C4 | C3 | C18 | 165.7° | 179.7° |
| C5 | C4 | C17 | C8 | 2.3° | 0.4° |
| C4 | C5 | C6 | H4 | 178.9° | 179.9° |
| C5 | C4 | C17 | H18 | 177.7° | 179.7° |
| C2 | C1 | N4 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | N4 | C19 | 0.7° | 0.0° |
| C1 | C2 | C3 | C4 | 176.7° | 180.0° |
| C1 | C2 | C3 | C18 | 1.6° | 0.1° |
| N4 | C1 | C2 | C3 | 1.4° | 0.1° |
| C1 | N4 | C19 | C18 | 0.4° | 0.0° |
| N4 | C1 | C2 | H2 | 178.6° | 180.0° |
| C1 | N4 | C19 | H20 | 179.6° | 179.9° |
| C2 | C3 | C4 | C18 | 174.9° | 179.9° |
| C2 | C3 | C4 | C17 | 176.0° | 180.0° |
| C2 | C3 | C18 | C19 | 1.3° | 0.1° |
| C3 | C2 | C1 | H1 | 178.6° | 179.7° |
| C2 | C3 | C18 | H19 | 178.6° | 180.0° |
| N1 | C11 | C12 | H5 | 120.5° | 120.0° |
| N1 | C11 | C12 | H6 | 120.5° | 120.0° |
| N1 | C11 | C12 | N2 | 157.5° | 180.0° |
| C11 | N1 | C7 | C10 | 178.5° | 180.0° |
| C11 | N1 | C7 | C8 | 179.2° | 179.7° |
| C11 | N1 | C10 | C9 | 179.3° | 179.4° |
| N1 | C11 | H5 | H6 | 118.5° | 120.0° |
| N1 | C11 | C12 | H7 | 37.1° | 60.0° |
| N1 | C11 | C12 | H8 | 82.1° | 60.0° |
| C11 | N1 | C10 | H17 | 0.7° | 0.0° |
| C11 | C12 | N2 | H7 | 120.4° | 120.0° |
| C11 | C12 | N2 | H8 | 120.4° | 120.0° |
| C11 | C12 | N2 | C13 | 169.0° | 66.2° |
| C12 | C11 | N1 | C7 | 137.9° | 85.0° |
| C12 | C11 | N1 | C10 | 40.4° | 95.0° |
| C12 | C11 | H5 | H6 | 118.4° | 120.1° |
| C11 | C12 | H7 | H8 | 118.7° | 120.1° |
| C12 | N2 | C13 | C14 | 66.2° | 176.8° |
| N2 | C12 | C11 | H5 | 82.0° | 60.0° |
| N2 | C12 | C11 | H6 | 37.0° | 60.0° |
| N2 | C12 | H7 | H8 | 118.7° | 119.9° |
| C12 | N2 | C13 | H9 | 173.5° | 63.3° |
| C12 | N2 | C13 | H10 | 54.0° | 56.8° |
| C12 | N2 | C16 | H15 | 174.2° | 56.8° |
| C12 | N2 | C16 | H16 | 54.6° | 63.3° |
| N2 | C13 | C14 | N3 | 57.8° | 58.4° |
| N2 | C13 | C14 | H9 | 120.2° | 120.0° |
| N2 | C13 | C14 | H10 | 120.2° | 120.0° |
| C13 | N2 | C12 | H7 | 48.5° | 53.8° |
| C13 | N2 | C12 | H8 | 70.6° | 173.8° |
| N2 | C13 | H9 | H10 | 119.2° | 120.1° |
| N2 | C13 | C14 | H11 | 62.3° | 61.6° |
| N2 | C13 | C14 | H12 | 177.9° | 178.4° |
| C13 | N2 | C16 | H15 | 62.5° | 179.3° |
| C13 | N2 | C16 | H16 | 177.9° | 60.6° |
| N3 | C14 | C13 | H11 | 120.1° | 119.9° |
| N3 | C14 | C13 | H12 | 120.1° | 120.0° |
| N3 | C14 | C13 | H9 | 62.4° | 61.6° |
| N3 | C14 | C13 | H10 | 178.0° | 178.4° |
| N3 | C14 | H11 | H12 | 119.6° | 120.1° |
| C14 | N3 | C15 | H13 | 61.0° | 179.3° |
| C14 | N3 | C15 | H14 | 179.2° | 60.7° |
| N4 | C19 | C18 | C3 | 0.8° | 0.1° |
| N4 | C19 | C18 | H20 | 180.0° | 179.9° |
| C19 | N4 | C1 | H1 | 179.2° | 179.8° |
| N4 | C19 | C18 | H19 | 179.2° | 180.0° |
| N1 | C7 | C8 | C17 | 179.9° | 180.0° |
| N1 | C7 | C8 | C9 | 0.4° | 0.1° |
| C7 | N1 | C10 | C9 | 0.8° | 0.5° |
| N1 | C7 | C6 | H4 | 0.0° | 0.1° |
| C7 | N1 | C11 | H5 | 101.6° | 35.0° |
| C7 | N1 | C11 | H6 | 17.4° | 155.0° |
| C7 | N1 | C10 | H17 | 179.3° | 180.0° |
| C7 | C8 | C17 | C4 | 1.3° | 0.1° |
| C8 | C7 | N1 | C10 | 0.7° | 0.2° |
| C7 | C8 | C17 | C9 | 179.7° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.4° |
| C8 | C7 | C6 | H4 | 179.9° | 179.7° |
| C7 | C8 | C17 | H18 | 178.7° | 179.9° |
| C7 | C8 | C9 | H21 | 179.9° | 180.0° |
| C4 | C3 | C18 | C19 | 176.5° | 180.0° |
| C3 | C4 | C17 | C8 | 177.2° | 180.0° |
| C4 | C3 | C2 | H2 | 3.3° | 0.1° |
| C3 | C4 | C5 | H3 | 2.9° | 0.1° |
| C3 | C4 | C17 | H18 | 2.8° | 0.1° |
| C4 | C3 | C18 | H19 | 3.5° | 0.1° |
| C18 | C3 | C4 | C17 | 9.1° | 0.1° |
| C3 | C18 | C19 | H19 | 180.0° | 179.9° |
| C18 | C3 | C2 | H2 | 178.4° | 180.0° |
| C3 | C18 | C19 | H20 | 179.2° | 180.0° |
| C4 | C17 | C8 | H18 | 180.0° | 179.9° |
| C4 | C17 | C8 | C9 | 178.4° | 180.0° |
| C17 | C4 | C5 | H3 | 177.7° | 179.7° |
| N1 | C10 | C9 | C8 | 0.5° | 0.6° |
| N1 | C10 | C9 | H17 | 180.0° | 179.4° |
| C10 | N1 | C11 | H5 | 80.1° | 145.0° |
| C10 | N1 | C11 | H6 | 160.9° | 25.0° |
| N1 | C10 | C9 | H21 | 179.5° | 179.8° |
| C14 | C13 | H9 | H10 | 119.2° | 120.0° |
| C13 | C14 | H11 | H12 | 119.6° | 120.1° |
| C13 | C14 | N3 | H23 | 178.1° | 64.6° |
| C17 | C8 | C9 | C10 | 179.6° | 179.7° |
| C17 | C8 | C9 | H21 | 0.4° | 0.1° |
| C8 | C9 | C10 | H21 | 180.0° | 179.6° |
| C8 | C9 | C10 | H17 | 179.5° | 180.0° |
| C9 | C8 | C17 | H18 | 1.6° | 0.1° |
| H1 | C1 | C2 | H2 | 1.4° | 0.2° |
| H3 | C5 | C6 | H4 | 1.1° | 0.0° |
| H5 | C11 | C12 | H7 | 157.5° | 60.0° |
| H5 | C11 | C12 | H8 | 38.4° | 180.0° |
| H6 | C11 | C12 | H7 | 83.5° | 180.0° |
| H6 | C11 | C12 | H8 | 157.4° | 60.0° |
| H9 | C13 | C14 | H11 | 177.4° | 178.5° |
| H9 | C13 | C14 | H12 | 57.7° | 58.4° |
| H10 | C13 | C14 | H11 | 57.9° | 58.4° |
| H10 | C13 | C14 | H12 | 61.8° | 61.6° |
| H11 | C14 | N3 | H23 | 58.0° | 175.4° |
| H12 | C14 | N3 | H23 | 61.7° | 55.4° |
| H13 | C15 | C16 | H15 | 179.2° | 61.6° |
| H13 | C15 | C16 | H16 | 59.6° | 58.4° |
| H13 | C15 | N3 | H23 | 59.0° | 55.4° |
| H14 | C15 | C16 | H15 | 59.4° | 58.5° |
| H14 | C15 | C16 | H16 | 60.2° | 178.5° |
| H14 | C15 | N3 | H23 | 60.8° | 175.4° |
| H17 | C10 | C9 | H21 | 0.5° | 0.4° |
| H19 | C18 | C19 | H20 | 0.8° | 0.1° |
