IZ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| C1 | N3 | doub | 1.31Å | 1.31Å | |
| C1 | C7 | sing | 1.47Å | 1.48Å | |
| C2 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| N3 | N5 | sing | 1.28Å | 1.28Å | |
| N4 | N6 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C12 | sing | 1.40Å | 1.40Å | |
| N5 | C13 | sing | 1.40Å | 1.41Å | |
| N5 | C10 | sing | 1.46Å | 1.46Å | |
| N6 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | O14 | doub | 1.21Å | 1.21Å | |
| C7 | C9 | sing | 1.52Å | 1.52Å | |
| C8 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 119.0° | 120.7° |
| C2 | C1 | C7 | 122.1° | 120.8° |
| C1 | C2 | N4 | 126.4° | 126.5° |
| C1 | C2 | C8 | 126.6° | 126.4° |
| N3 | C1 | C7 | 118.9° | 118.5° |
| C1 | N3 | N5 | 123.6° | 123.6° |
| C1 | C7 | O14 | 120.1° | 121.9° |
| C1 | C7 | C9 | 118.5° | 116.2° |
| N4 | C2 | C8 | 107.0° | 107.1° |
| C2 | N4 | N6 | 108.5° | 107.8° |
| C2 | N4 | C12 | 127.1° | 126.1° |
| C2 | C8 | C11 | 107.8° | 107.6° |
| C2 | C8 | H1 | 126.1° | 126.2° |
| N3 | N5 | C13 | 116.4° | 117.9° |
| N3 | N5 | C10 | 121.3° | 124.2° |
| N6 | N4 | C12 | 124.3° | 126.1° |
| N4 | N6 | C11 | 108.1° | 108.8° |
| N4 | C12 | C15 | 121.6° | 120.1° |
| N4 | C12 | C16 | 117.8° | 120.1° |
| C13 | N5 | C10 | 118.4° | 117.9° |
| N5 | C13 | C18 | 120.3° | 120.1° |
| N5 | C13 | C17 | 120.4° | 120.1° |
| N5 | C10 | C9 | 109.6° | 109.8° |
| N5 | C10 | H2 | 109.4° | 109.4° |
| N5 | C10 | H3 | 109.4° | 109.4° |
| N6 | C11 | C8 | 108.7° | 108.7° |
| N6 | C11 | H12 | 125.7° | 125.6° |
| O14 | C7 | C9 | 121.4° | 121.9° |
| C7 | C9 | C10 | 108.3° | 107.0° |
| C7 | C9 | H10 | 109.8° | 110.0° |
| C7 | C9 | H11 | 109.8° | 109.9° |
| C11 | C8 | H1 | 126.1° | 126.2° |
| C8 | C11 | H12 | 125.7° | 125.6° |
| C9 | C10 | H2 | 109.5° | 109.4° |
| C9 | C10 | H3 | 109.5° | 109.3° |
| C10 | C9 | H10 | 109.7° | 110.0° |
| C10 | C9 | H11 | 109.8° | 110.0° |
| C15 | C12 | C16 | 120.6° | 119.9° |
| C12 | C15 | C20 | 119.2° | 119.9° |
| C12 | C15 | H4 | 120.4° | 120.0° |
| C12 | C16 | C21 | 119.7° | 119.9° |
| C12 | C16 | H13 | 120.1° | 120.0° |
| C18 | C13 | C17 | 119.3° | 119.8° |
| C13 | C18 | C19 | 120.1° | 120.0° |
| C13 | C18 | H14 | 120.0° | 120.0° |
| C13 | C17 | C22 | 120.1° | 119.9° |
| C13 | C17 | H5 | 119.9° | 120.1° |
| C15 | C20 | C24 | 121.0° | 120.1° |
| C20 | C15 | H4 | 120.4° | 120.0° |
| C15 | C20 | H6 | 119.5° | 119.9° |
| C16 | C21 | C24 | 120.0° | 120.0° |
| C16 | C21 | H7 | 120.0° | 119.9° |
| C21 | C16 | H13 | 120.2° | 120.1° |
| C17 | C22 | C23 | 120.6° | 120.1° |
| C22 | C17 | H5 | 120.0° | 120.0° |
| C17 | C22 | H8 | 119.7° | 120.0° |
| C18 | C19 | C23 | 120.4° | 120.1° |
| C19 | C18 | H14 | 120.0° | 120.0° |
| C18 | C19 | H15 | 119.8° | 120.0° |
| C19 | C23 | C22 | 119.6° | 120.2° |
| C23 | C19 | H15 | 119.8° | 120.0° |
| C19 | C23 | H16 | 120.2° | 119.9° |
| C20 | C24 | C21 | 119.6° | 120.2° |
| C24 | C20 | H6 | 119.5° | 120.0° |
| C20 | C24 | H9 | 120.2° | 119.9° |
| C24 | C21 | H7 | 120.0° | 120.0° |
| C21 | C24 | H9 | 120.2° | 119.9° |
| C23 | C22 | H8 | 119.7° | 120.0° |
| C22 | C23 | H16 | 120.2° | 119.9° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C7 | 178.1° | 180.0° |
| C1 | C2 | N4 | C8 | 178.4° | 179.9° |
| C2 | C1 | N3 | N5 | 179.1° | 179.5° |
| C1 | C2 | N4 | N6 | 179.4° | 180.0° |
| C1 | C2 | N4 | C12 | 3.5° | 0.1° |
| C2 | C1 | C7 | O14 | 6.1° | 21.4° |
| C2 | C1 | C7 | C9 | 174.6° | 158.7° |
| C1 | C2 | C8 | C11 | 179.5° | 180.0° |
| C1 | C2 | C8 | H1 | 0.5° | 0.3° |
| N3 | C1 | C2 | N4 | 35.2° | 40.1° |
| N3 | C1 | C2 | C8 | 142.9° | 140.0° |
| C1 | N3 | N5 | C13 | 179.8° | 173.4° |
| C1 | N3 | N5 | C10 | 22.9° | 6.6° |
| N3 | C1 | C7 | O14 | 171.9° | 158.6° |
| N3 | C1 | C7 | C9 | 7.4° | 21.3° |
| C7 | C1 | C2 | N4 | 146.8° | 140.0° |
| C7 | C1 | C2 | C8 | 35.1° | 40.0° |
| C7 | C1 | N3 | N5 | 1.1° | 0.6° |
| C1 | C7 | O14 | C9 | 179.3° | 179.9° |
| C1 | C7 | C9 | C10 | 31.1° | 45.2° |
| C1 | C7 | C9 | H10 | 150.9° | 164.6° |
| C1 | C7 | C9 | H11 | 88.7° | 74.1° |
| C2 | N4 | N6 | C12 | 177.1° | 180.0° |
| C2 | N4 | N6 | C11 | 0.5° | 0.1° |
| N4 | C2 | C8 | C11 | 1.1° | 0.0° |
| C2 | N4 | C12 | C15 | 111.0° | 138.5° |
| C2 | N4 | C12 | C16 | 70.7° | 41.5° |
| N4 | C2 | C8 | H1 | 178.9° | 179.7° |
| C8 | C2 | N4 | N6 | 1.0° | 0.1° |
| C8 | C2 | N4 | C12 | 178.0° | 180.0° |
| C2 | C8 | C11 | N6 | 0.8° | 0.0° |
| C2 | C8 | C11 | H1 | 180.0° | 179.7° |
| C2 | C8 | C11 | H12 | 179.3° | 179.7° |
| N3 | N5 | C13 | C10 | 158.0° | 180.0° |
| N3 | N5 | C10 | C9 | 47.3° | 33.2° |
| N3 | N5 | C13 | C18 | 31.9° | 171.2° |
| N3 | N5 | C13 | C17 | 146.8° | 9.1° |
| N3 | N5 | C10 | H2 | 167.4° | 153.4° |
| N3 | N5 | C10 | H3 | 72.7° | 86.8° |
| N4 | N6 | C11 | C8 | 0.1° | 0.0° |
| N6 | N4 | C12 | C15 | 72.4° | 41.4° |
| N6 | N4 | C12 | C16 | 105.9° | 138.5° |
| N4 | N6 | C11 | H12 | 179.9° | 179.8° |
| C12 | N4 | N6 | C11 | 177.7° | 180.0° |
| N4 | C12 | C15 | C16 | 178.3° | 179.9° |
| N4 | C12 | C15 | C20 | 178.1° | 180.0° |
| N4 | C12 | C16 | C21 | 178.3° | 179.5° |
| N4 | C12 | C15 | H4 | 1.9° | 0.2° |
| N4 | C12 | C16 | H13 | 1.7° | 0.0° |
| C13 | N5 | C10 | C9 | 155.8° | 146.8° |
| N5 | C13 | C18 | C17 | 178.7° | 179.7° |
| N5 | C13 | C17 | C22 | 179.4° | 179.7° |
| N5 | C13 | C18 | C19 | 179.6° | 179.7° |
| C13 | N5 | C10 | H2 | 35.7° | 26.6° |
| C13 | N5 | C10 | H3 | 84.2° | 93.2° |
| N5 | C13 | C17 | H5 | 0.6° | 0.2° |
| N5 | C13 | C18 | H14 | 0.3° | 0.3° |
| N5 | C10 | C9 | C7 | 47.4° | 48.6° |
| N5 | C10 | C9 | H2 | 120.0° | 120.1° |
| N5 | C10 | C9 | H3 | 120.0° | 120.1° |
| C10 | N5 | C13 | C18 | 170.1° | 8.8° |
| C10 | N5 | C13 | C17 | 11.3° | 170.9° |
| N5 | C10 | H2 | H3 | 119.9° | 119.9° |
| N5 | C10 | C9 | H10 | 167.2° | 168.0° |
| N5 | C10 | C9 | H11 | 72.4° | 70.7° |
| N6 | C11 | C8 | H12 | 180.0° | 179.7° |
| N6 | C11 | C8 | H1 | 179.2° | 179.7° |
| O14 | C7 | C9 | C10 | 148.2° | 134.7° |
| O14 | C7 | C9 | H10 | 28.4° | 15.3° |
| O14 | C7 | C9 | H11 | 92.0° | 105.9° |
| C7 | C9 | C10 | H10 | 119.8° | 119.4° |
| C7 | C9 | C10 | H11 | 119.8° | 119.3° |
| C7 | C9 | C10 | H2 | 167.4° | 168.7° |
| C7 | C9 | C10 | H3 | 72.6° | 71.5° |
| C7 | C9 | H10 | H11 | 120.6° | 121.2° |
| C9 | C10 | H2 | H3 | 120.0° | 119.7° |
| C10 | C9 | H10 | H11 | 120.5° | 121.2° |
| C12 | C15 | C20 | H4 | 180.0° | 179.9° |
| C15 | C12 | C16 | C21 | 0.0° | 0.6° |
| C12 | C15 | C20 | C24 | 1.0° | 0.2° |
| C12 | C15 | C20 | H6 | 179.0° | 179.7° |
| C15 | C12 | C16 | H13 | 180.0° | 179.9° |
| C16 | C12 | C15 | C20 | 0.2° | 0.1° |
| C12 | C16 | C21 | H13 | 180.0° | 179.5° |
| C12 | C16 | C21 | C24 | 0.7° | 0.8° |
| C16 | C12 | C15 | H4 | 179.8° | 179.8° |
| C12 | C16 | C21 | H7 | 179.3° | 179.7° |
| C18 | C13 | C17 | C22 | 0.7° | 0.0° |
| C13 | C18 | C19 | H14 | 180.0° | 180.0° |
| C13 | C18 | C19 | C23 | 0.8° | 0.0° |
| C18 | C13 | C17 | H5 | 179.3° | 179.9° |
| C13 | C18 | C19 | H15 | 179.1° | 180.0° |
| C13 | C17 | C22 | H5 | 180.0° | 179.9° |
| C17 | C13 | C18 | C19 | 1.0° | 0.0° |
| C13 | C17 | C22 | C23 | 0.3° | 0.0° |
| C13 | C17 | C22 | H8 | 179.7° | 180.0° |
| C17 | C13 | C18 | H14 | 179.0° | 180.0° |
| C15 | C20 | C24 | H6 | 180.0° | 179.9° |
| C15 | C20 | C24 | C21 | 1.7° | 0.0° |
| C15 | C20 | C24 | H9 | 178.3° | 179.9° |
| C16 | C21 | C24 | C20 | 1.6° | 0.5° |
| C16 | C21 | C24 | H7 | 180.0° | 179.5° |
| C16 | C21 | C24 | H9 | 178.5° | 179.4° |
| C17 | C22 | C23 | C19 | 0.1° | 0.0° |
| C17 | C22 | C23 | H8 | 180.0° | 179.9° |
| C17 | C22 | C23 | H16 | 179.9° | 180.0° |
| C18 | C19 | C23 | H15 | 180.0° | 180.0° |
| C18 | C19 | C23 | C22 | 0.4° | 0.0° |
| C18 | C19 | C23 | H16 | 179.6° | 180.0° |
| C19 | C23 | C22 | H16 | 180.0° | 180.0° |
| C19 | C23 | C22 | H8 | 179.8° | 180.0° |
| C23 | C19 | C18 | H14 | 179.2° | 180.0° |
| C20 | C24 | C21 | H9 | 180.0° | 180.0° |
| C24 | C20 | C15 | H4 | 178.9° | 180.0° |
| C20 | C24 | C21 | H7 | 178.5° | 180.0° |
| C21 | C24 | C20 | H6 | 178.3° | 179.9° |
| C24 | C21 | C16 | H13 | 179.3° | 179.7° |
| C23 | C22 | C17 | H5 | 179.7° | 179.9° |
| C22 | C23 | C19 | H15 | 179.6° | 180.0° |
| H1 | C8 | C11 | H12 | 0.8° | 0.0° |
| H2 | C10 | C9 | H10 | 72.8° | 71.9° |
| H2 | C10 | C9 | H11 | 47.6° | 49.4° |
| H3 | C10 | C9 | H10 | 47.2° | 47.9° |
| H3 | C10 | C9 | H11 | 167.6° | 169.2° |
| H4 | C15 | C20 | H6 | 1.0° | 0.1° |
| H5 | C17 | C22 | H8 | 0.3° | 0.0° |
| H6 | C20 | C24 | H9 | 1.7° | 0.0° |
| H7 | C21 | C24 | H9 | 1.5° | 0.1° |
| H7 | C21 | C16 | H13 | 0.7° | 0.2° |
| H8 | C22 | C23 | H16 | 0.1° | 0.0° |
| H14 | C18 | C19 | H15 | 0.9° | 0.0° |
| H15 | C19 | C23 | H16 | 0.4° | 0.0° |
