42I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C14 | sing | 1.48Å | 1.53Å | |
| C14 | N3 | sing | 1.35Å | 1.35Å | |
| C14 | O2 | doub | 1.22Å | 1.22Å | |
| N3 | C5 | sing | 1.40Å | 1.37Å | |
| C5 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.40Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| N2 | C7 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C11 | sing | 1.48Å | 1.48Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.24Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C15 | C16 | 119.7° | 120.3° |
| C15 | C20 | C19 | 120.4° | 120.2° |
| C15 | C20 | H15 | 119.8° | 120.0° |
| C20 | C15 | H11 | 120.1° | 119.8° |
| C15 | C16 | C17 | 119.9° | 120.2° |
| C15 | C16 | H12 | 120.0° | 119.9° |
| C16 | C15 | H11 | 120.2° | 119.9° |
| C20 | C19 | C18 | 120.8° | 119.8° |
| C20 | C19 | H14 | 119.6° | 120.1° |
| C19 | C20 | H15 | 119.8° | 119.9° |
| C16 | C17 | C18 | 121.2° | 119.8° |
| C16 | C17 | H13 | 119.4° | 120.2° |
| C17 | C16 | H12 | 120.0° | 119.8° |
| C19 | C18 | C17 | 117.8° | 119.7° |
| C19 | C18 | C14 | 123.1° | 120.1° |
| C18 | C19 | H14 | 119.6° | 120.0° |
| C17 | C18 | C14 | 119.1° | 120.2° |
| C18 | C17 | H13 | 119.4° | 120.0° |
| C18 | C14 | N3 | 121.8° | 120.0° |
| C18 | C14 | O2 | 116.5° | 120.0° |
| N3 | C14 | O2 | 121.7° | 120.0° |
| C14 | N3 | C5 | 128.1° | 120.0° |
| C14 | N3 | HN3 | 116.0° | 120.1° |
| N3 | C5 | N1 | 117.6° | 126.2° |
| N3 | C5 | C6 | 131.4° | 126.2° |
| C5 | N3 | HN3 | 115.9° | 120.0° |
| N1 | C5 | C6 | 111.0° | 107.7° |
| C5 | N1 | N2 | 104.5° | 110.1° |
| C5 | C6 | C4 | 134.7° | 133.8° |
| C5 | C6 | C7 | 105.7° | 106.3° |
| N1 | N2 | C7 | 112.0° | 109.2° |
| N1 | N2 | H4 | 124.0° | 125.4° |
| C4 | C6 | C7 | 119.6° | 120.0° |
| C6 | C4 | C3 | 119.1° | 120.0° |
| C6 | C4 | H3 | 120.4° | 120.0° |
| C6 | C7 | N2 | 106.7° | 106.8° |
| C6 | C7 | C1 | 121.7° | 119.5° |
| N2 | C7 | C1 | 131.6° | 133.6° |
| C7 | N2 | H4 | 124.0° | 125.4° |
| C4 | C3 | C2 | 121.3° | 120.5° |
| C3 | C4 | H3 | 120.5° | 120.0° |
| C4 | C3 | H2 | 119.4° | 119.8° |
| C7 | C1 | C2 | 118.6° | 119.7° |
| C7 | C1 | H1 | 120.7° | 120.2° |
| C3 | C2 | C1 | 119.8° | 120.3° |
| C3 | C2 | C11 | 119.1° | 119.8° |
| C2 | C3 | H2 | 119.4° | 119.7° |
| C1 | C2 | C11 | 121.1° | 119.9° |
| C2 | C1 | H1 | 120.7° | 120.1° |
| C2 | C11 | C12 | 120.0° | 120.1° |
| C2 | C11 | C10 | 120.3° | 120.0° |
| C12 | C11 | C10 | 119.6° | 119.9° |
| C11 | C12 | C13 | 119.8° | 119.9° |
| C11 | C12 | H7 | 120.1° | 120.1° |
| C11 | C10 | C9 | 120.7° | 119.9° |
| C11 | C10 | H6 | 119.7° | 120.1° |
| C12 | C13 | C8 | 120.1° | 120.1° |
| C13 | C12 | H7 | 120.1° | 120.0° |
| C12 | C13 | H8 | 120.0° | 120.0° |
| C10 | C9 | C8 | 119.3° | 120.1° |
| C9 | C10 | H6 | 119.6° | 120.0° |
| C10 | C9 | H5 | 120.3° | 119.9° |
| C13 | C8 | C9 | 120.4° | 120.1° |
| C13 | C8 | O1 | 119.5° | 119.9° |
| C8 | C13 | H8 | 120.0° | 120.0° |
| C9 | C8 | O1 | 120.1° | 119.9° |
| C8 | C9 | H5 | 120.3° | 120.0° |
| C8 | O1 | H9 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C15 | C16 | H11 | 180.0° | 179.7° |
| C15 | C20 | C19 | H15 | 180.0° | 179.9° |
| C20 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C20 | C19 | C18 | 0.2° | 0.0° |
| C20 | C15 | C16 | H12 | 179.9° | 179.7° |
| C15 | C20 | C19 | H14 | 179.8° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.3° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H13 | 179.9° | 180.0° |
| C16 | C15 | C20 | H15 | 179.9° | 179.8° |
| C20 | C19 | C18 | H14 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.2° |
| C20 | C19 | C18 | C14 | 179.8° | 180.0° |
| C19 | C20 | C15 | H11 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.2° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | C14 | 179.7° | 180.0° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C19 | C18 | C17 | C14 | 179.5° | 179.8° |
| C19 | C18 | C14 | N3 | 7.2° | 0.2° |
| C19 | C18 | C14 | O2 | 172.0° | 179.4° |
| C19 | C18 | C17 | H13 | 179.9° | 179.7° |
| C18 | C19 | C20 | H15 | 179.8° | 180.0° |
| C17 | C18 | C14 | N3 | 173.2° | 180.0° |
| C17 | C18 | C14 | O2 | 7.5° | 0.4° |
| C18 | C17 | C16 | H12 | 179.9° | 180.0° |
| C17 | C18 | C19 | H14 | 179.8° | 179.7° |
| C18 | C14 | N3 | O2 | 179.2° | 179.6° |
| C18 | C14 | N3 | C5 | 175.2° | 179.7° |
| C14 | C18 | C17 | H13 | 0.3° | 0.1° |
| C14 | C18 | C19 | H14 | 0.2° | 0.1° |
| C18 | C14 | N3 | HN3 | 4.9° | 0.4° |
| C14 | N3 | C5 | HN3 | 180.0° | 179.9° |
| C14 | N3 | C5 | N1 | 172.8° | 0.1° |
| C14 | N3 | C5 | C6 | 4.8° | 179.7° |
| O2 | C14 | N3 | C5 | 4.1° | 0.1° |
| O2 | C14 | N3 | HN3 | 175.9° | 180.0° |
| N3 | C5 | N1 | C6 | 178.0° | 179.7° |
| N3 | C5 | N1 | N2 | 178.5° | 179.9° |
| N3 | C5 | C6 | C4 | 2.2° | 0.1° |
| N3 | C5 | C6 | C7 | 178.4° | 180.0° |
| N1 | C5 | C6 | C4 | 179.8° | 179.7° |
| N1 | C5 | C6 | C7 | 0.8° | 0.3° |
| C5 | N1 | N2 | C7 | 0.0° | 0.5° |
| N1 | C5 | N3 | HN3 | 7.3° | 179.9° |
| C5 | N1 | N2 | H4 | 180.0° | 179.8° |
| C6 | C5 | N1 | N2 | 0.5° | 0.5° |
| C5 | C6 | C4 | C7 | 179.4° | 180.0° |
| C5 | C6 | C7 | N2 | 0.7° | 0.0° |
| C5 | C6 | C4 | C3 | 179.7° | 180.0° |
| C5 | C6 | C7 | C1 | 179.9° | 180.0° |
| C6 | C5 | N3 | HN3 | 175.2° | 0.3° |
| C5 | C6 | C4 | H3 | 0.3° | 0.0° |
| N1 | N2 | C7 | C6 | 0.5° | 0.3° |
| N1 | N2 | C7 | H4 | 180.0° | 179.7° |
| N1 | N2 | C7 | C1 | 179.7° | 179.7° |
| C4 | C6 | C7 | N2 | 179.8° | 180.0° |
| C6 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C6 | C7 | C1 | 0.4° | 0.1° |
| C6 | C4 | C3 | C2 | 0.2° | 0.0° |
| C6 | C4 | C3 | H2 | 179.9° | 180.0° |
| C6 | C7 | N2 | C1 | 179.3° | 179.9° |
| C7 | C6 | C4 | C3 | 0.3° | 0.0° |
| C6 | C7 | C1 | C2 | 0.0° | 0.0° |
| C6 | C7 | N2 | H4 | 179.6° | 180.0° |
| C6 | C7 | C1 | H1 | 180.0° | 180.0° |
| C7 | C6 | C4 | H3 | 179.7° | 179.9° |
| N2 | C7 | C1 | C2 | 179.2° | 180.0° |
| N2 | C7 | C1 | H1 | 0.8° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | C11 | 179.9° | 180.0° |
| C7 | C1 | C2 | C3 | 0.4° | 0.0° |
| C7 | C1 | C2 | H1 | 180.0° | 179.9° |
| C7 | C1 | C2 | C11 | 180.0° | 179.9° |
| C1 | C7 | N2 | H4 | 0.3° | 0.0° |
| C3 | C2 | C1 | C11 | 179.5° | 179.9° |
| C3 | C2 | C11 | C12 | 22.8° | 0.1° |
| C3 | C2 | C11 | C10 | 157.1° | 179.7° |
| C3 | C2 | C1 | H1 | 179.6° | 179.9° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C1 | C2 | C11 | C12 | 157.7° | 180.0° |
| C1 | C2 | C11 | C10 | 22.4° | 0.2° |
| C1 | C2 | C3 | H2 | 179.5° | 180.0° |
| C2 | C11 | C12 | C10 | 179.9° | 179.8° |
| C2 | C11 | C12 | C13 | 179.3° | 180.0° |
| C2 | C11 | C10 | C9 | 179.4° | 180.0° |
| C11 | C2 | C1 | H1 | 0.0° | 0.0° |
| C11 | C2 | C3 | H2 | 0.0° | 0.1° |
| C2 | C11 | C10 | H6 | 0.6° | 0.0° |
| C2 | C11 | C12 | H7 | 0.7° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.2° |
| C11 | C12 | C13 | C8 | 0.7° | 0.0° |
| C12 | C11 | C10 | H6 | 179.5° | 179.8° |
| C11 | C12 | C13 | H8 | 179.3° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.2° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C11 | C10 | C9 | H5 | 179.5° | 179.9° |
| C10 | C11 | C12 | H7 | 179.3° | 179.8° |
| C12 | C13 | C8 | H8 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.7° | 0.2° |
| C12 | C13 | C8 | O1 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 0.6° | 0.2° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | O1 | 179.9° | 179.9° |
| C13 | C8 | C9 | O1 | 179.3° | 179.8° |
| C13 | C8 | C9 | H5 | 179.4° | 179.7° |
| C8 | C13 | C12 | H7 | 179.2° | 180.0° |
| C13 | C8 | O1 | H9 | 180.0° | 89.8° |
| C8 | C9 | C10 | H6 | 179.5° | 180.0° |
| C9 | C8 | C13 | H8 | 179.3° | 179.7° |
| C9 | C8 | O1 | H9 | 0.7° | 90.1° |
| O1 | C8 | C9 | H5 | 0.1° | 0.1° |
| O1 | C8 | C13 | H8 | 0.0° | 0.1° |
| H13 | C17 | C16 | H12 | 0.1° | 0.0° |
| H12 | C16 | C15 | H11 | 0.0° | 0.0° |
| H14 | C19 | C20 | H15 | 0.2° | 0.1° |
| H15 | C20 | C15 | H11 | 0.1° | 0.0° |
| H3 | C4 | C3 | H2 | 0.1° | 0.1° |
| H6 | C10 | C9 | H5 | 0.5° | 0.1° |
| H7 | C12 | C13 | H8 | 0.8° | 0.0° |
