A1JJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.47Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.30Å | Aromatic |
| C7 | N18 | sing | 1.40Å | 1.40Å | |
| N8 | N9 | sing | 1.40Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| C14 | F17 | sing | 1.35Å | 1.36Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.37Å | |
| C19 | O20 | doub | 1.21Å | 1.22Å | |
| C19 | C21 | sing | 1.51Å | 1.51Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C21 | S1 | sing | 1.81Å | 53.23Å | |
| S1 | C9 | sing | 1.81Å | 0.00Å | |
| C9 | C17 | sing | 1.53Å | 0.00Å | |
| C9 | H4 | sing | 1.09Å | 0.00Å | |
| C9 | H5 | sing | 1.09Å | 0.00Å | |
| C17 | H7 | sing | 1.09Å | 0.00Å | |
| C17 | H8 | sing | 1.09Å | 0.00Å | |
| C17 | H9 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 120.6° |
| C1 | C2 | C3 | 120.6° | 120.8° |
| C2 | C1 | H1 | 119.7° | 119.7° |
| C1 | C2 | H2 | 119.7° | 119.6° |
| C1 | C6 | C5 | 119.5° | 119.7° |
| C1 | C6 | H6 | 120.2° | 120.2° |
| C6 | C1 | H1 | 119.7° | 119.7° |
| C2 | C3 | C4 | 118.8° | 119.8° |
| C3 | C2 | H2 | 119.7° | 119.6° |
| C2 | C3 | H3 | 120.6° | 120.1° |
| C3 | C4 | C5 | 121.0° | 119.4° |
| C3 | C4 | N9 | 132.3° | 133.8° |
| C4 | C3 | H3 | 120.6° | 120.1° |
| C5 | C4 | N9 | 106.8° | 106.8° |
| C4 | C5 | C6 | 119.4° | 119.6° |
| C4 | C5 | C7 | 104.0° | 106.3° |
| C4 | N9 | N8 | 111.9° | 109.2° |
| C4 | N9 | C10 | 128.4° | 125.4° |
| C6 | C5 | C7 | 136.6° | 134.1° |
| C5 | C6 | H6 | 120.3° | 120.2° |
| C5 | C7 | N8 | 111.3° | 107.7° |
| C5 | C7 | N18 | 128.9° | 126.2° |
| N8 | C7 | N18 | 119.8° | 126.1° |
| C7 | N8 | N9 | 106.0° | 110.0° |
| C7 | N18 | C19 | 128.3° | 120.0° |
| C7 | N18 | H18 | 115.9° | 120.0° |
| N8 | N9 | C10 | 119.7° | 125.4° |
| N9 | C10 | C11 | 113.7° | 109.5° |
| N9 | C10 | H10A | 108.4° | 109.5° |
| N9 | C10 | H10B | 108.4° | 109.5° |
| C10 | C11 | C12 | 121.4° | 120.0° |
| C10 | C11 | C16 | 120.3° | 120.0° |
| C11 | C10 | H10A | 108.4° | 109.4° |
| C11 | C10 | H10B | 108.4° | 109.4° |
| C12 | C11 | C16 | 118.4° | 120.0° |
| C11 | C12 | C13 | 121.1° | 120.0° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| C11 | C16 | C15 | 121.2° | 120.0° |
| C11 | C16 | H16 | 119.4° | 120.0° |
| C12 | C13 | C14 | 118.2° | 120.0° |
| C12 | C13 | H13 | 120.9° | 119.9° |
| C13 | C12 | H12 | 119.4° | 120.1° |
| C13 | C14 | C15 | 122.9° | 120.0° |
| C13 | C14 | F17 | 118.6° | 120.0° |
| C14 | C13 | H13 | 120.9° | 120.1° |
| C15 | C14 | F17 | 118.5° | 120.0° |
| C14 | C15 | C16 | 118.2° | 120.0° |
| C14 | C15 | H15 | 120.9° | 120.0° |
| C16 | C15 | H15 | 120.9° | 120.0° |
| C15 | C16 | H16 | 119.4° | 120.0° |
| N18 | C19 | O20 | 122.7° | 120.0° |
| N18 | C19 | C21 | 115.9° | 120.0° |
| C19 | N18 | H18 | 115.8° | 120.0° |
| O20 | C19 | C21 | 120.8° | 120.0° |
| C19 | C21 | H21A | 124.3° | 109.5° |
| C19 | C21 | H21B | 124.4° | 109.5° |
| C19 | C21 | S1 | 24.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | S1 | 124.3° | 109.5° |
| H21B | C21 | S1 | 124.4° | 109.4° |
| C21 | S1 | C9 | 90.0° | 103.0° |
| S1 | C9 | C17 | 90.0° | 109.5° |
| S1 | C9 | H4 | 90.0° | 109.5° |
| S1 | C9 | H5 | 90.0° | 109.4° |
| C17 | C9 | H4 | 90.0° | 109.5° |
| C17 | C9 | H5 | 90.0° | 109.5° |
| C9 | C17 | H7 | 90.0° | 109.5° |
| C9 | C17 | H8 | 90.0° | 109.4° |
| C9 | C17 | H9 | 90.0° | 109.4° |
| H4 | C9 | H5 | 90.0° | 109.5° |
| H7 | C17 | H8 | 90.0° | 109.5° |
| H7 | C17 | H9 | 90.0° | 109.5° |
| H8 | C17 | H9 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 177.4° | 180.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C2 | C3 | C4 | N9 | 178.2° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | N9 | 178.4° | 179.8° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | C7 | 178.0° | 179.8° |
| C3 | C4 | N9 | N8 | 177.8° | 179.7° |
| C3 | C4 | N9 | C10 | 1.9° | 0.2° |
| C4 | C3 | C2 | H2 | 179.9° | 179.8° |
| C4 | C5 | C6 | C7 | 177.7° | 179.9° |
| C4 | C5 | C7 | N8 | 0.4° | 0.0° |
| C4 | C5 | C7 | N18 | 179.5° | 180.0° |
| C5 | C4 | N9 | N8 | 0.3° | 0.1° |
| C5 | C4 | N9 | C10 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 179.9° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| N9 | C4 | C5 | C6 | 178.8° | 180.0° |
| N9 | C4 | C5 | C7 | 0.4° | 0.1° |
| C4 | N9 | N8 | C7 | 0.1° | 0.0° |
| C4 | N9 | N8 | C10 | 179.8° | 179.9° |
| C4 | N9 | C10 | C11 | 61.6° | 90.0° |
| C4 | N9 | C10 | H10A | 59.0° | 150.0° |
| C4 | N9 | C10 | H10B | 177.8° | 29.9° |
| N9 | C4 | C3 | H3 | 1.8° | 0.3° |
| C6 | C5 | C7 | N8 | 178.3° | 179.9° |
| C6 | C5 | C7 | N18 | 2.6° | 0.1° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| C5 | C7 | N8 | N18 | 179.2° | 179.9° |
| C5 | C7 | N8 | N9 | 0.2° | 0.0° |
| C5 | C7 | N18 | C19 | 19.4° | 180.0° |
| C7 | C5 | C6 | H6 | 2.6° | 0.1° |
| C5 | C7 | N18 | H18 | 160.6° | 0.0° |
| C7 | N8 | N9 | C10 | 179.9° | 180.0° |
| N8 | C7 | N18 | C19 | 159.6° | 0.0° |
| N8 | C7 | N18 | H18 | 20.4° | 179.9° |
| N18 | C7 | N8 | N9 | 179.4° | 179.9° |
| C7 | N18 | C19 | H18 | 180.0° | 179.9° |
| C7 | N18 | C19 | O20 | 14.5° | 0.1° |
| C7 | N18 | C19 | C21 | 173.8° | 180.0° |
| N8 | N9 | C10 | C11 | 118.6° | 90.1° |
| N8 | N9 | C10 | H10A | 120.7° | 29.9° |
| N8 | N9 | C10 | H10B | 2.0° | 150.0° |
| N9 | C10 | C11 | H10A | 120.6° | 120.0° |
| N9 | C10 | C11 | H10B | 120.6° | 120.0° |
| N9 | C10 | C11 | C12 | 21.1° | 90.0° |
| N9 | C10 | C11 | C16 | 160.0° | 90.6° |
| N9 | C10 | H10A | H10B | 118.1° | 120.1° |
| C10 | C11 | C12 | C16 | 179.0° | 179.5° |
| C10 | C11 | C12 | C13 | 179.1° | 180.0° |
| C10 | C11 | C16 | C15 | 179.0° | 179.7° |
| C11 | C10 | H10A | H10B | 118.0° | 119.9° |
| C10 | C11 | C12 | H12 | 1.0° | 0.1° |
| C10 | C11 | C16 | H16 | 1.0° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.9° |
| C12 | C11 | C10 | H10A | 141.7° | 30.0° |
| C12 | C11 | C10 | H10B | 99.6° | 150.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.8° |
| C12 | C11 | C16 | H16 | 180.0° | 179.2° |
| C16 | C11 | C12 | C13 | 0.1° | 0.5° |
| C11 | C16 | C15 | C14 | 0.1° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | C11 | C10 | H10A | 39.3° | 149.4° |
| C16 | C11 | C10 | H10B | 79.4° | 29.5° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C11 | C12 | H12 | 179.9° | 179.4° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | F17 | 176.9° | 179.7° |
| C13 | C14 | C15 | F17 | 177.1° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H15 | 179.8° | 179.5° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.4° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 179.5° |
| F17 | C14 | C15 | C16 | 176.9° | 179.9° |
| F17 | C14 | C13 | H13 | 3.1° | 0.0° |
| F17 | C14 | C15 | H15 | 3.1° | 0.5° |
| N18 | C19 | O20 | C21 | 171.3° | 179.9° |
| N18 | C19 | C21 | H21A | 103.4° | 60.0° |
| N18 | C19 | C21 | H21B | 59.6° | 60.0° |
| N18 | C19 | C21 | S1 | 158.1° | 180.0° |
| O20 | C19 | C21 | H21A | 68.4° | 120.0° |
| O20 | C19 | C21 | H21B | 128.6° | 119.9° |
| O20 | C19 | N18 | H18 | 165.5° | 180.0° |
| O20 | C19 | C21 | S1 | 30.1° | 0.0° |
| C19 | C21 | H21A | H21B | 165.2° | 120.0° |
| C19 | C21 | H21A | S1 | 29.7° | 120.0° |
| C19 | C21 | H21B | S1 | 29.7° | 120.0° |
| C21 | C19 | N18 | H18 | 6.2° | 0.1° |
| C19 | C21 | S1 | C9 | 90.0° | 180.0° |
| H6 | C6 | C1 | H1 | 0.1° | 0.2° |
| H13 | C13 | C12 | H12 | 0.1° | 0.3° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H21A | C21 | H21B | S1 | 165.1° | 120.0° |
| H21A | C21 | S1 | C9 | 90.0° | 59.9° |
| H21B | C21 | S1 | C9 | 90.0° | 60.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.1° |
| H2 | C2 | C3 | H3 | 0.1° | 0.2° |
| C21 | S1 | C9 | C17 | 90.0° | 180.0° |
| C21 | S1 | C9 | H4 | 90.0° | 59.9° |
| C21 | S1 | C9 | H5 | 90.0° | 60.0° |
| S1 | C9 | C17 | H4 | 90.0° | 120.0° |
| S1 | C9 | C17 | H5 | 90.0° | 119.9° |
| S1 | C9 | H4 | H5 | 90.0° | 119.9° |
| S1 | C9 | C17 | H7 | 90.0° | 60.0° |
| S1 | C9 | C17 | H8 | 90.0° | 60.0° |
| S1 | C9 | C17 | H9 | 90.0° | 180.0° |
| C17 | C9 | H4 | H5 | 90.0° | 120.0° |
| C9 | C17 | H7 | H8 | 90.0° | 120.0° |
| C9 | C17 | H7 | H9 | 90.0° | 120.0° |
| C9 | C17 | H8 | H9 | 90.0° | 120.0° |
| H4 | C9 | C17 | H7 | 90.0° | 180.0° |
| H4 | C9 | C17 | H8 | 90.0° | 60.0° |
| H4 | C9 | C17 | H9 | 90.0° | 60.0° |
| H5 | C9 | C17 | H7 | 90.0° | 60.0° |
| H5 | C9 | C17 | H8 | 90.0° | 180.0° |
| H5 | C9 | C17 | H9 | 90.0° | 60.0° |
| H7 | C17 | H8 | H9 | 90.0° | 120.0° |
