O1Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.42Å | |
| N6 | N | sing | 1.40Å | 1.38Å | Aromatic |
| N6 | C21 | doub | 1.31Å | 1.33Å | Aromatic |
| N | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C20 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.47Å | |
| C7 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | CL | sing | 1.74Å | 1.74Å | |
| C18 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | C11 | sing | 1.40Å | 1.42Å | |
| N3 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | N5 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.9° | 120.0° |
| C | C1 | C22 | 120.8° | 120.0° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.4° | 120.2° |
| C2 | C1 | C22 | 118.3° | 120.0° |
| C1 | C2 | H3 | 119.3° | 119.9° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H4 | 119.9° | 119.9° |
| C3 | C2 | H3 | 119.3° | 119.9° |
| C1 | C22 | C5 | 120.7° | 119.9° |
| C1 | C22 | H15 | 119.6° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.0° |
| C3 | C4 | H5 | 120.4° | 120.1° |
| C4 | C3 | H4 | 120.0° | 120.0° |
| C22 | C5 | C4 | 120.3° | 119.8° |
| C22 | C5 | N | 119.7° | 120.1° |
| C5 | C22 | H15 | 119.7° | 120.0° |
| C4 | C5 | N | 120.0° | 120.1° |
| C5 | C4 | H5 | 120.4° | 120.0° |
| C5 | N | N6 | 118.4° | 126.1° |
| C5 | N | C6 | 129.7° | 126.2° |
| N | N6 | C21 | 104.1° | 108.5° |
| N6 | N | C6 | 111.6° | 107.7° |
| N6 | C21 | C20 | 112.8° | 108.7° |
| N6 | C21 | H14 | 123.6° | 125.7° |
| N | C6 | C20 | 106.3° | 107.3° |
| N | C6 | C7 | 125.0° | 126.4° |
| C21 | C20 | C6 | 105.2° | 107.8° |
| C21 | C20 | H13 | 127.4° | 126.1° |
| C20 | C21 | H14 | 123.6° | 125.6° |
| C20 | C6 | C7 | 128.5° | 126.4° |
| C6 | C20 | H13 | 127.4° | 126.1° |
| C6 | C7 | C19 | 119.5° | 120.0° |
| C6 | C7 | C8 | 120.4° | 119.9° |
| C19 | C7 | C8 | 120.1° | 120.2° |
| C7 | C19 | C18 | 120.1° | 120.6° |
| C7 | C19 | H12 | 119.9° | 119.7° |
| C7 | C8 | C9 | 118.0° | 119.6° |
| C7 | C8 | H6 | 121.0° | 120.2° |
| C19 | C18 | CL | 118.8° | 119.9° |
| C19 | C18 | C10 | 122.0° | 120.1° |
| C18 | C19 | H12 | 120.0° | 119.7° |
| C8 | C9 | C10 | 123.6° | 120.1° |
| C8 | C9 | N3 | 132.4° | 133.9° |
| C9 | C8 | H6 | 121.0° | 120.2° |
| CL | C18 | C10 | 119.1° | 119.9° |
| C18 | C10 | C9 | 116.1° | 119.5° |
| C18 | C10 | N1 | 134.9° | 132.9° |
| C10 | C9 | N3 | 104.0° | 106.0° |
| C9 | C10 | N1 | 108.9° | 107.6° |
| C9 | N3 | C11 | 130.2° | 126.8° |
| C9 | N3 | N2 | 109.7° | 106.4° |
| C10 | N1 | N2 | 108.3° | 110.4° |
| C11 | N3 | N2 | 119.5° | 126.8° |
| N3 | C11 | C12 | 119.6° | 119.8° |
| N3 | C11 | C17 | 119.9° | 119.8° |
| N3 | N2 | N1 | 109.0° | 109.5° |
| C12 | C11 | C17 | 120.5° | 120.4° |
| C11 | C12 | C13 | 118.2° | 119.7° |
| C11 | C12 | H7 | 120.9° | 120.1° |
| C11 | C17 | C16 | 120.3° | 120.6° |
| C11 | C17 | H11 | 119.9° | 119.6° |
| C12 | C13 | C15 | 122.0° | 119.7° |
| C12 | C13 | N4 | 131.6° | 133.7° |
| C13 | C12 | H7 | 120.9° | 120.2° |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C16 | C17 | H11 | 119.8° | 119.7° |
| C17 | C16 | H10 | 119.8° | 120.0° |
| C16 | C15 | C13 | 118.5° | 119.6° |
| C16 | C15 | C14 | 136.9° | 133.5° |
| C15 | C16 | H10 | 119.8° | 120.0° |
| C15 | C13 | N4 | 106.4° | 106.6° |
| C13 | C15 | C14 | 104.6° | 106.9° |
| C13 | N4 | N5 | 111.7° | 108.1° |
| C13 | N4 | H8 | 124.1° | 125.9° |
| C15 | C14 | N5 | 111.3° | 108.7° |
| C15 | C14 | H9 | 124.4° | 125.6° |
| N4 | N5 | C14 | 106.0° | 109.8° |
| N5 | N4 | H8 | 124.1° | 126.0° |
| N5 | C14 | H9 | 124.4° | 125.7° |
| H2 | C | H | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H | C | H1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C22 | 178.8° | 179.2° |
| C | C1 | C2 | C3 | 176.7° | 180.0° |
| C | C1 | C22 | C5 | 177.1° | 179.8° |
| C | C1 | C22 | H15 | 2.9° | 0.3° |
| C | C1 | C2 | H3 | 3.3° | 0.8° |
| C1 | C | H2 | H | 120.0° | 119.9° |
| C1 | C | H2 | H1 | 120.0° | 120.1° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.2° |
| C1 | C2 | C3 | C4 | 1.0° | 0.5° |
| C2 | C1 | C22 | C5 | 1.7° | 0.6° |
| C2 | C1 | C22 | H15 | 178.3° | 179.5° |
| C1 | C2 | C3 | H4 | 179.0° | 179.4° |
| C2 | C1 | C | H2 | 89.4° | 90.1° |
| C2 | C1 | C | H | 150.6° | 150.0° |
| C2 | C1 | C | H1 | 30.6° | 30.0° |
| C3 | C2 | C1 | C22 | 2.1° | 0.8° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | H5 | 179.5° | 179.7° |
| C1 | C22 | C5 | H15 | 180.0° | 179.9° |
| C1 | C22 | C5 | C4 | 0.3° | 0.0° |
| C1 | C22 | C5 | N | 178.3° | 180.0° |
| C22 | C1 | C2 | H3 | 177.9° | 180.0° |
| C22 | C1 | C | H2 | 89.4° | 90.7° |
| C22 | C1 | C | H | 30.6° | 29.2° |
| C22 | C1 | C | H1 | 150.6° | 149.2° |
| C3 | C4 | C5 | C22 | 0.8° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.6° |
| C3 | C4 | C5 | N | 179.4° | 179.7° |
| C4 | C3 | C2 | H3 | 179.0° | 179.7° |
| C22 | C5 | C4 | N | 178.6° | 180.0° |
| C22 | C5 | N | N6 | 84.8° | 45.7° |
| C22 | C5 | N | C6 | 101.7° | 134.7° |
| C22 | C5 | C4 | H5 | 179.2° | 179.9° |
| C4 | C5 | N | N6 | 93.8° | 134.3° |
| C4 | C5 | N | C6 | 79.7° | 45.3° |
| C4 | C5 | C22 | H15 | 179.7° | 179.9° |
| C5 | C4 | C3 | H4 | 179.5° | 180.0° |
| C5 | N | N6 | C6 | 174.6° | 179.7° |
| C5 | N | N6 | C21 | 173.2° | 180.0° |
| C5 | N | C6 | C20 | 173.0° | 180.0° |
| C5 | N | C6 | C7 | 2.0° | 0.2° |
| N | C5 | C4 | H5 | 0.6° | 0.1° |
| N | C5 | C22 | H15 | 1.7° | 0.1° |
| N | N6 | C21 | C20 | 1.5° | 0.2° |
| N6 | N | C6 | C20 | 0.9° | 0.4° |
| N6 | N | C6 | C7 | 175.9° | 179.9° |
| N | N6 | C21 | H14 | 178.5° | 179.8° |
| C21 | N6 | N | C6 | 1.4° | 0.4° |
| N6 | C21 | C20 | H14 | 180.0° | 180.0° |
| N6 | C21 | C20 | C6 | 1.0° | 0.0° |
| N6 | C21 | C20 | H13 | 179.0° | 180.0° |
| N | C6 | C20 | C21 | 0.1° | 0.2° |
| N | C6 | C20 | C7 | 174.8° | 179.7° |
| N | C6 | C7 | C19 | 81.5° | 25.9° |
| N | C6 | C7 | C8 | 98.9° | 154.1° |
| N | C6 | C20 | H13 | 179.9° | 179.8° |
| C21 | C20 | C6 | H13 | 180.0° | 180.0° |
| C21 | C20 | C6 | C7 | 174.7° | 180.0° |
| C20 | C6 | C7 | C19 | 92.3° | 153.8° |
| C20 | C6 | C7 | C8 | 87.2° | 26.2° |
| C6 | C20 | C21 | H14 | 178.9° | 180.0° |
| C6 | C7 | C19 | C8 | 179.5° | 180.0° |
| C6 | C7 | C19 | C18 | 177.6° | 180.0° |
| C6 | C7 | C8 | C9 | 178.1° | 180.0° |
| C6 | C7 | C8 | H6 | 1.9° | 0.1° |
| C7 | C6 | C20 | H13 | 5.3° | 0.1° |
| C6 | C7 | C19 | H12 | 2.4° | 0.0° |
| C7 | C19 | C18 | H12 | 180.0° | 180.0° |
| C19 | C7 | C8 | C9 | 1.4° | 0.0° |
| C7 | C19 | C18 | CL | 178.2° | 180.0° |
| C7 | C19 | C18 | C10 | 0.3° | 0.1° |
| C19 | C7 | C8 | H6 | 178.6° | 180.0° |
| C8 | C7 | C19 | C18 | 1.9° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.0° |
| C7 | C8 | C9 | N3 | 179.4° | 180.0° |
| C8 | C7 | C19 | H12 | 178.1° | 180.0° |
| C19 | C18 | CL | C10 | 178.5° | 179.9° |
| C19 | C18 | C10 | C9 | 1.7° | 0.1° |
| C19 | C18 | C10 | N1 | 180.0° | 180.0° |
| C8 | C9 | C10 | C18 | 2.3° | 0.1° |
| C8 | C9 | C10 | N3 | 179.8° | 180.0° |
| C8 | C9 | C10 | N1 | 179.0° | 180.0° |
| C8 | C9 | N3 | C11 | 10.4° | 0.0° |
| C8 | C9 | N3 | N2 | 179.3° | 180.0° |
| CL | C18 | C10 | C9 | 179.8° | 180.0° |
| CL | C18 | C10 | N1 | 1.5° | 0.1° |
| CL | C18 | C19 | H12 | 1.8° | 0.1° |
| C18 | C10 | C9 | N1 | 178.7° | 179.9° |
| C18 | C10 | C9 | N3 | 177.9° | 180.0° |
| C18 | C10 | N1 | N2 | 176.0° | 180.0° |
| C10 | C18 | C19 | H12 | 179.7° | 180.0° |
| C10 | C9 | N3 | C11 | 169.3° | 180.0° |
| C10 | C9 | N3 | N2 | 0.9° | 0.0° |
| C9 | C10 | N1 | N2 | 2.4° | 0.1° |
| C10 | C9 | C8 | H6 | 179.2° | 180.0° |
| N3 | C9 | C10 | N1 | 0.8° | 0.0° |
| C9 | N3 | C11 | N2 | 169.5° | 180.0° |
| C9 | N3 | C11 | C12 | 146.4° | 144.9° |
| C9 | N3 | C11 | C17 | 35.1° | 35.5° |
| C9 | N3 | N2 | N1 | 2.5° | 0.0° |
| N3 | C9 | C8 | H6 | 0.5° | 0.0° |
| C10 | N1 | N2 | N3 | 2.9° | 0.1° |
| N3 | C11 | C12 | C17 | 178.5° | 179.6° |
| C11 | N3 | N2 | N1 | 169.0° | 180.0° |
| N3 | C11 | C12 | C13 | 178.8° | 180.0° |
| N3 | C11 | C17 | C16 | 179.3° | 179.7° |
| N3 | C11 | C17 | H11 | 0.7° | 0.2° |
| N3 | C11 | C12 | H7 | 1.2° | 0.4° |
| N2 | N3 | C11 | C12 | 44.1° | 35.1° |
| N2 | N3 | C11 | C17 | 134.4° | 144.5° |
| C11 | C12 | C13 | H7 | 180.0° | 179.5° |
| C12 | C11 | C17 | C16 | 2.3° | 0.7° |
| C11 | C12 | C13 | C15 | 2.4° | 0.0° |
| C11 | C12 | C13 | N4 | 176.9° | 179.7° |
| C12 | C11 | C17 | H11 | 177.7° | 179.7° |
| C17 | C11 | C12 | C13 | 0.3° | 0.4° |
| C11 | C17 | C16 | H11 | 180.0° | 179.6° |
| C11 | C17 | C16 | C15 | 1.6° | 0.4° |
| C11 | C17 | C16 | H10 | 178.4° | 179.5° |
| C17 | C11 | C12 | H7 | 179.7° | 180.0° |
| C12 | C13 | C15 | C16 | 3.0° | 0.3° |
| C12 | C13 | C15 | N4 | 179.4° | 179.7° |
| C12 | C13 | C15 | C14 | 178.5° | 179.8° |
| C12 | C13 | N4 | N5 | 178.3° | 179.7° |
| C12 | C13 | N4 | H8 | 1.7° | 0.3° |
| C17 | C16 | C15 | H10 | 180.0° | 179.9° |
| C17 | C16 | C15 | C13 | 1.0° | 0.0° |
| C17 | C16 | C15 | C14 | 178.8° | 180.0° |
| C16 | C15 | C13 | C14 | 178.4° | 180.0° |
| C16 | C15 | C13 | N4 | 176.4° | 180.0° |
| C16 | C15 | C14 | N5 | 176.8° | 180.0° |
| C15 | C16 | C17 | H11 | 178.4° | 180.0° |
| C16 | C15 | C14 | H9 | 3.1° | 0.0° |
| C15 | C13 | N4 | N5 | 2.3° | 0.0° |
| C13 | C15 | C14 | N5 | 1.1° | 0.0° |
| C13 | C15 | C16 | H10 | 179.0° | 180.0° |
| C13 | C15 | C14 | H9 | 178.9° | 180.0° |
| C15 | C13 | N4 | H8 | 177.7° | 180.0° |
| C15 | C13 | C12 | H7 | 177.6° | 179.5° |
| N4 | C13 | C15 | C14 | 2.0° | 0.0° |
| C13 | N4 | N5 | H8 | 180.0° | 180.0° |
| C13 | N4 | N5 | C14 | 1.6° | 0.0° |
| N4 | C13 | C12 | H7 | 3.1° | 0.2° |
| C15 | C14 | N5 | N4 | 0.2° | 0.0° |
| C15 | C14 | N5 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | H10 | 1.3° | 0.0° |
| N4 | N5 | C14 | H9 | 179.7° | 180.0° |
| C14 | N5 | N4 | H8 | 178.4° | 180.0° |
| H5 | C4 | C3 | H4 | 0.5° | 0.4° |
| H11 | C17 | C16 | H10 | 1.6° | 0.1° |
| H13 | C20 | C21 | H14 | 1.0° | 0.0° |
| H4 | C3 | C2 | H3 | 1.0° | 0.2° |
| H2 | C | H | H1 | 120.0° | 120.1° |
