O89
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N3 | sing | 1.46Å | 1.48Å | |
| C13 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C12 | sing | 1.34Å | 1.36Å | Aromatic |
| N3 | C10 | doub | 1.29Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| C12 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.39Å | 1.40Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C3 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | N2 | doub | 1.31Å | 1.26Å | |
| C6 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.36Å | 1.36Å | |
| C10 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | S1 | sing | 1.76Å | 1.67Å | Aromatic |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N3 | C12 | 125.2° | 121.1° |
| C11 | N3 | C10 | 123.6° | 121.0° |
| N3 | C11 | H7 | 109.5° | 109.5° |
| N3 | C11 | H8 | 109.5° | 109.5° |
| N3 | C11 | H9 | 109.5° | 109.5° |
| C14 | C13 | C12 | 120.2° | 120.6° |
| C13 | C14 | C15 | 120.7° | 120.8° |
| C13 | C14 | H4 | 119.7° | 119.6° |
| C14 | C13 | H5 | 119.9° | 119.7° |
| C13 | C12 | N3 | 131.2° | 128.8° |
| C13 | C12 | C18 | 118.0° | 118.3° |
| C12 | C13 | H5 | 119.9° | 119.7° |
| C14 | C15 | C16 | 122.1° | 120.0° |
| C14 | C15 | C17 | 119.8° | 120.0° |
| C15 | C14 | H4 | 119.7° | 119.6° |
| C12 | N3 | C10 | 111.2° | 117.9° |
| N3 | C12 | C18 | 110.8° | 113.0° |
| N3 | C10 | N2 | 121.8° | 124.9° |
| N3 | C10 | S1 | 115.6° | 110.3° |
| C1 | N1 | C3 | 119.8° | 120.0° |
| C1 | N1 | C2 | 120.4° | 120.0° |
| N1 | C1 | H18 | 109.5° | 109.5° |
| N1 | C1 | H19 | 109.5° | 109.5° |
| N1 | C1 | H20 | 109.5° | 109.5° |
| C12 | C18 | C17 | 122.2° | 120.3° |
| C12 | C18 | S1 | 115.1° | 108.4° |
| C5 | C4 | C3 | 119.8° | 120.1° |
| C4 | C5 | C8 | 119.9° | 119.9° |
| C4 | C5 | H11 | 120.1° | 120.1° |
| C5 | C4 | H12 | 120.1° | 119.9° |
| C4 | C3 | N1 | 120.4° | 119.9° |
| C4 | C3 | C6 | 120.0° | 120.2° |
| C3 | C4 | H12 | 120.1° | 120.0° |
| C5 | C8 | C9 | 118.1° | 120.1° |
| C5 | C8 | C7 | 120.5° | 119.8° |
| C8 | C5 | H11 | 120.0° | 120.1° |
| C3 | N1 | C2 | 119.7° | 120.0° |
| N1 | C3 | C6 | 119.6° | 119.9° |
| N1 | C2 | H15 | 109.5° | 109.4° |
| N1 | C2 | H16 | 109.4° | 109.5° |
| N1 | C2 | H17 | 109.5° | 109.4° |
| C3 | C6 | C7 | 120.1° | 120.1° |
| C3 | C6 | H14 | 120.0° | 119.9° |
| C9 | C8 | C7 | 121.4° | 120.1° |
| C8 | C9 | N2 | 121.5° | 120.0° |
| C8 | C9 | H10 | 119.2° | 120.0° |
| C8 | C7 | C6 | 119.7° | 119.9° |
| C8 | C7 | H13 | 120.1° | 120.0° |
| C9 | N2 | C10 | 116.4° | 120.0° |
| N2 | C9 | H10 | 119.2° | 120.0° |
| C6 | C7 | H13 | 120.2° | 120.1° |
| C7 | C6 | H14 | 119.9° | 119.9° |
| N2 | C10 | S1 | 122.6° | 124.9° |
| C10 | S1 | C18 | 87.3° | 90.4° |
| C16 | C15 | C17 | 118.1° | 120.0° |
| C15 | C16 | H1 | 109.5° | 109.5° |
| C15 | C16 | H2 | 109.5° | 109.4° |
| C15 | C16 | H3 | 109.5° | 109.5° |
| C15 | C17 | C18 | 119.1° | 120.1° |
| C15 | C17 | H6 | 120.4° | 120.0° |
| C17 | C18 | S1 | 122.7° | 131.3° |
| C18 | C17 | H6 | 120.5° | 120.0° |
| H1 | C16 | H2 | 109.5° | 109.5° |
| H1 | C16 | H3 | 109.4° | 109.5° |
| H2 | C16 | H3 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H9 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H15 | C2 | H17 | 109.4° | 109.4° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H18 | C1 | H20 | 109.4° | 109.4° |
| H19 | C1 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N3 | C12 | C13 | 0.5° | 0.0° |
| C11 | N3 | C12 | C10 | 178.9° | 179.9° |
| C11 | N3 | C12 | C18 | 179.4° | 179.7° |
| C11 | N3 | C10 | N2 | 2.3° | 0.0° |
| C11 | N3 | C10 | S1 | 179.8° | 179.5° |
| N3 | C11 | H7 | H8 | 120.0° | 120.1° |
| N3 | C11 | H7 | H9 | 120.0° | 120.0° |
| N3 | C11 | H8 | H9 | 120.0° | 120.1° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | H4 | 180.0° | 179.9° |
| C14 | C13 | C12 | N3 | 179.9° | 180.0° |
| C14 | C13 | C12 | C18 | 0.2° | 0.3° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C13 | C14 | C15 | C17 | 0.2° | 0.3° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | N3 | C18 | 179.9° | 179.7° |
| C13 | C12 | N3 | C10 | 179.5° | 180.0° |
| C13 | C12 | C18 | C17 | 0.1° | 0.3° |
| C13 | C12 | C18 | S1 | 180.0° | 179.7° |
| C12 | C13 | C14 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 179.6° | 179.7° |
| C14 | C15 | C17 | C18 | 0.3° | 0.3° |
| C14 | C15 | C16 | H1 | 90.2° | 89.7° |
| C14 | C15 | C16 | H2 | 149.8° | 30.3° |
| C14 | C15 | C16 | H3 | 29.8° | 150.2° |
| C15 | C14 | C13 | H5 | 180.0° | 180.0° |
| C14 | C15 | C17 | H6 | 179.7° | 179.8° |
| C12 | N3 | C10 | N2 | 178.8° | 180.0° |
| C12 | N3 | C10 | S1 | 0.9° | 0.5° |
| N3 | C12 | C18 | C17 | 179.9° | 180.0° |
| N3 | C12 | C18 | S1 | 0.1° | 0.0° |
| N3 | C12 | C13 | H5 | 0.1° | 0.0° |
| C12 | N3 | C11 | H7 | 180.0° | 90.0° |
| C12 | N3 | C11 | H8 | 60.0° | 149.9° |
| C12 | N3 | C11 | H9 | 60.0° | 29.9° |
| C10 | N3 | C12 | C18 | 0.5° | 0.3° |
| N3 | C10 | N2 | C9 | 83.1° | 179.9° |
| N3 | C10 | N2 | S1 | 177.8° | 179.5° |
| N3 | C10 | S1 | C18 | 0.8° | 0.4° |
| C10 | N3 | C11 | H7 | 1.2° | 90.0° |
| C10 | N3 | C11 | H8 | 121.2° | 30.0° |
| C10 | N3 | C11 | H9 | 118.8° | 150.0° |
| C1 | N1 | C3 | C4 | 140.7° | 179.9° |
| C1 | N1 | C3 | C2 | 179.7° | 180.0° |
| C1 | N1 | C3 | C6 | 39.5° | 0.2° |
| C1 | N1 | C2 | H15 | 180.0° | 90.0° |
| C1 | N1 | C2 | H16 | 60.0° | 30.0° |
| C1 | N1 | C2 | H17 | 60.0° | 150.1° |
| N1 | C1 | H18 | H19 | 120.0° | 120.1° |
| N1 | C1 | H18 | H20 | 120.0° | 120.0° |
| N1 | C1 | H19 | H20 | 120.0° | 120.1° |
| C12 | C18 | S1 | C10 | 0.5° | 0.3° |
| C12 | C18 | C17 | C15 | 0.1° | 0.0° |
| C12 | C18 | C17 | S1 | 179.8° | 180.0° |
| C18 | C12 | C13 | H5 | 179.8° | 179.7° |
| C12 | C18 | C17 | H6 | 179.9° | 179.9° |
| C5 | C4 | C3 | H12 | 180.0° | 179.9° |
| C4 | C5 | C8 | H11 | 180.0° | 179.9° |
| C5 | C4 | C3 | N1 | 179.9° | 179.9° |
| C5 | C4 | C3 | C6 | 0.1° | 0.3° |
| C4 | C5 | C8 | C9 | 179.8° | 180.0° |
| C4 | C5 | C8 | C7 | 0.2° | 0.2° |
| C3 | C4 | C5 | C8 | 0.1° | 0.1° |
| C4 | C3 | N1 | C6 | 179.8° | 179.7° |
| C4 | C3 | N1 | C2 | 39.6° | 0.0° |
| C4 | C3 | C6 | C7 | 0.1° | 0.3° |
| C3 | C4 | C5 | H11 | 179.9° | 180.0° |
| C4 | C3 | C6 | H14 | 179.8° | 179.7° |
| C5 | C8 | C9 | C7 | 179.6° | 179.8° |
| C5 | C8 | C9 | N2 | 179.1° | 0.3° |
| C5 | C8 | C7 | C6 | 0.2° | 0.2° |
| C5 | C8 | C9 | H10 | 0.8° | 179.8° |
| C8 | C5 | C4 | H12 | 179.8° | 180.0° |
| C5 | C8 | C7 | H13 | 179.8° | 179.7° |
| N1 | C3 | C6 | C7 | 179.9° | 180.0° |
| N1 | C3 | C4 | H12 | 0.1° | 0.1° |
| N1 | C3 | C6 | H14 | 0.0° | 0.0° |
| C3 | N1 | C2 | H15 | 0.3° | 90.0° |
| C3 | N1 | C2 | H16 | 120.3° | 150.0° |
| C3 | N1 | C2 | H17 | 119.7° | 30.0° |
| C3 | N1 | C1 | H18 | 180.0° | 90.0° |
| C3 | N1 | C1 | H19 | 60.0° | 150.0° |
| C3 | N1 | C1 | H20 | 60.0° | 29.9° |
| C2 | N1 | C3 | C6 | 140.2° | 179.7° |
| N1 | C2 | H15 | H16 | 120.0° | 120.0° |
| N1 | C2 | H15 | H17 | 120.0° | 119.9° |
| N1 | C2 | H16 | H17 | 120.0° | 120.0° |
| C2 | N1 | C1 | H18 | 0.3° | 90.0° |
| C2 | N1 | C1 | H19 | 120.3° | 30.0° |
| C2 | N1 | C1 | H20 | 119.7° | 150.0° |
| C3 | C6 | C7 | C8 | 0.2° | 0.0° |
| C3 | C6 | C7 | H14 | 180.0° | 180.0° |
| C6 | C3 | C4 | H12 | 179.9° | 179.8° |
| C3 | C6 | C7 | H13 | 179.8° | 180.0° |
| C8 | C9 | N2 | H10 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 179.9° | 180.0° |
| C8 | C9 | N2 | C10 | 179.5° | 180.0° |
| C9 | C8 | C5 | H11 | 0.2° | 0.0° |
| C9 | C8 | C7 | H13 | 0.2° | 0.0° |
| C7 | C8 | C9 | N2 | 0.5° | 180.0° |
| C8 | C7 | C6 | H13 | 180.0° | 180.0° |
| C7 | C8 | C9 | H10 | 179.5° | 0.0° |
| C7 | C8 | C5 | H11 | 179.8° | 179.7° |
| C8 | C7 | C6 | H14 | 179.8° | 180.0° |
| C9 | N2 | C10 | S1 | 94.7° | 0.5° |
| N2 | C10 | S1 | C18 | 178.7° | 180.0° |
| C10 | N2 | C9 | H10 | 0.4° | 0.1° |
| C10 | S1 | C18 | C17 | 179.7° | 179.8° |
| C16 | C15 | C17 | C18 | 179.9° | 180.0° |
| C15 | C16 | H1 | H2 | 120.0° | 120.0° |
| C15 | C16 | H1 | H3 | 120.0° | 120.0° |
| C15 | C16 | H2 | H3 | 120.0° | 119.9° |
| C16 | C15 | C14 | H4 | 0.2° | 0.1° |
| C16 | C15 | C17 | H6 | 0.1° | 0.1° |
| C15 | C17 | C18 | H6 | 180.0° | 179.9° |
| C15 | C17 | C18 | S1 | 179.7° | 180.0° |
| C17 | C15 | C16 | H1 | 90.2° | 90.0° |
| C17 | C15 | C16 | H2 | 29.8° | 150.0° |
| C17 | C15 | C16 | H3 | 149.8° | 30.1° |
| C17 | C15 | C14 | H4 | 179.8° | 179.8° |
| S1 | C18 | C17 | H6 | 0.3° | 0.1° |
| H1 | C16 | H2 | H3 | 120.0° | 120.1° |
| H4 | C14 | C13 | H5 | 0.1° | 0.1° |
| H7 | C11 | H8 | H9 | 120.0° | 119.9° |
| H11 | C5 | C4 | H12 | 0.1° | 0.1° |
| H13 | C7 | C6 | H14 | 0.2° | 0.0° |
| H15 | C2 | H16 | H17 | 120.0° | 120.0° |
| H18 | C1 | H19 | H20 | 120.0° | 119.9° |
