C64
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C13 | doub | 1.21Å | 1.22Å | |
| S | C7 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.73Å | Aromatic |
| BR | C18 | sing | 1.89Å | 1.89Å | |
| C1 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.34Å | Aromatic |
| N1 | C10 | sing | 1.38Å | 1.34Å | Aromatic |
| N1 | C17 | sing | 1.47Å | 1.46Å | |
| C2 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| N2 | C15 | sing | 1.31Å | 1.36Å | Aromatic |
| C3 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C6 | doub | 1.31Å | 1.35Å | Aromatic |
| N3 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | N4 | sing | 1.40Å | 1.36Å | |
| C4 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C13 | sing | 1.35Å | 1.34Å | |
| C5 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.47Å | 1.50Å | Aromatic |
| C7 | C15 | doub | 1.34Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.49Å | Aromatic |
| C12 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C13 | N4 | 125.0° | 120.0° |
| O | C13 | C17 | 120.2° | 120.0° |
| C7 | S | C8 | 87.6° | 89.8° |
| S | C7 | C15 | 111.4° | 108.2° |
| S | C7 | H7 | 124.3° | 125.9° |
| S | C8 | N2 | 116.1° | 109.0° |
| S | C8 | C6 | 121.1° | 125.5° |
| BR | C18 | C5 | 119.8° | 119.9° |
| BR | C18 | C16 | 119.8° | 120.0° |
| C3 | C1 | C10 | 119.6° | 119.7° |
| C1 | C3 | C14 | 121.3° | 120.5° |
| C3 | C1 | H1 | 120.1° | 120.1° |
| C1 | C3 | H3 | 119.3° | 119.8° |
| C1 | C10 | N1 | 133.9° | 134.0° |
| C1 | C10 | C11 | 118.9° | 119.8° |
| C10 | C1 | H1 | 120.2° | 120.1° |
| C6 | N1 | C10 | 105.2° | 107.2° |
| C6 | N1 | C17 | 128.8° | 126.4° |
| N1 | C6 | N3 | 115.9° | 109.7° |
| N1 | C6 | C8 | 124.0° | 125.1° |
| C10 | N1 | C17 | 125.9° | 126.4° |
| N1 | C10 | C11 | 107.2° | 106.2° |
| N1 | C17 | C13 | 110.5° | 109.5° |
| N1 | C17 | H17 | 109.1° | 109.5° |
| N1 | C17 | H17A | 109.1° | 109.4° |
| C4 | C2 | C5 | 120.3° | 120.0° |
| C2 | C4 | N4 | 122.7° | 120.1° |
| C2 | C4 | C12 | 119.5° | 119.9° |
| C4 | C2 | H2 | 119.8° | 120.0° |
| C2 | C5 | C18 | 119.7° | 120.0° |
| C5 | C2 | H2 | 119.8° | 120.0° |
| C2 | C5 | H5 | 120.2° | 120.0° |
| C8 | N2 | C15 | 110.4° | 117.1° |
| N2 | C8 | C6 | 122.9° | 125.5° |
| N2 | C15 | C7 | 114.5° | 115.9° |
| N2 | C15 | H15 | 122.7° | 122.0° |
| C3 | C14 | C9 | 121.3° | 120.7° |
| C14 | C3 | H3 | 119.4° | 119.7° |
| C3 | C14 | H14 | 119.3° | 119.6° |
| C6 | N3 | C11 | 104.7° | 109.7° |
| N3 | C6 | C8 | 120.1° | 125.2° |
| N3 | C11 | C9 | 133.7° | 133.4° |
| N3 | C11 | C10 | 107.0° | 107.2° |
| N4 | C4 | C12 | 117.8° | 120.0° |
| C4 | N4 | C13 | 126.2° | 120.0° |
| C4 | N4 | HN4 | 116.9° | 120.0° |
| C4 | C12 | C16 | 120.4° | 119.9° |
| C4 | C12 | H12 | 119.8° | 120.0° |
| N4 | C13 | C17 | 114.8° | 120.0° |
| C13 | N4 | HN4 | 116.9° | 120.0° |
| C5 | C18 | C16 | 120.4° | 120.1° |
| C18 | C5 | H5 | 120.2° | 119.9° |
| C15 | C7 | H7 | 124.3° | 125.9° |
| C7 | C15 | H15 | 122.7° | 122.1° |
| C11 | C9 | C14 | 119.5° | 119.9° |
| C9 | C11 | C10 | 119.3° | 119.4° |
| C11 | C9 | H9 | 120.2° | 120.0° |
| C14 | C9 | H9 | 120.2° | 120.0° |
| C9 | C14 | H14 | 119.4° | 119.7° |
| C12 | C16 | C18 | 119.7° | 120.1° |
| C16 | C12 | H12 | 119.8° | 120.1° |
| C12 | C16 | H16 | 120.1° | 119.9° |
| C13 | C17 | H17 | 109.1° | 109.5° |
| C13 | C17 | H17A | 109.1° | 109.4° |
| C18 | C16 | H16 | 120.1° | 120.0° |
| H17 | C17 | H17A | 109.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C13 | C17 | N1 | 21.7° | 0.0° |
| O | C13 | N4 | C4 | 0.1° | 5.2° |
| O | C13 | N4 | C17 | 179.8° | 180.0° |
| O | C13 | N4 | HN4 | 180.0° | 174.7° |
| O | C13 | C17 | H17 | 141.7° | 120.0° |
| O | C13 | C17 | H17A | 98.3° | 120.0° |
| C7 | S | C8 | N2 | 0.1° | 0.1° |
| S | C7 | C15 | N2 | 0.2° | 0.0° |
| C7 | S | C8 | C6 | 179.8° | 180.0° |
| S | C7 | C15 | H7 | 180.0° | 179.9° |
| S | C7 | C15 | H15 | 179.8° | 180.0° |
| S | C8 | C6 | N1 | 160.4° | 180.0° |
| S | C8 | N2 | C6 | 179.9° | 179.9° |
| S | C8 | N2 | C15 | 0.0° | 0.1° |
| S | C8 | C6 | N3 | 19.1° | 0.0° |
| C8 | S | C7 | C15 | 0.2° | 0.0° |
| C8 | S | C7 | H7 | 179.8° | 180.0° |
| BR | C18 | C5 | C2 | 179.9° | 180.0° |
| BR | C18 | C5 | C16 | 180.0° | 180.0° |
| BR | C18 | C16 | C12 | 179.9° | 180.0° |
| BR | C18 | C5 | H5 | 0.1° | 0.1° |
| BR | C18 | C16 | H16 | 0.1° | 0.0° |
| C3 | C1 | C10 | H1 | 180.0° | 179.7° |
| C3 | C1 | C10 | N1 | 180.0° | 180.0° |
| C1 | C3 | C14 | H3 | 180.0° | 180.0° |
| C1 | C3 | C14 | C9 | 0.1° | 0.0° |
| C3 | C1 | C10 | C11 | 0.1° | 0.0° |
| C1 | C3 | C14 | H14 | 179.8° | 180.0° |
| C1 | C10 | N1 | C6 | 179.9° | 180.0° |
| C1 | C10 | N1 | C11 | 180.0° | 180.0° |
| C1 | C10 | N1 | C17 | 0.0° | 0.1° |
| C10 | C1 | C3 | C14 | 0.1° | 0.1° |
| C1 | C10 | C11 | N3 | 180.0° | 180.0° |
| C1 | C10 | C11 | C9 | 0.1° | 0.0° |
| C10 | C1 | C3 | H3 | 179.9° | 180.0° |
| C6 | N1 | C10 | C17 | 179.9° | 180.0° |
| N1 | C6 | C8 | N2 | 19.5° | 0.1° |
| N1 | C6 | N3 | C8 | 179.5° | 180.0° |
| N1 | C6 | N3 | C11 | 0.1° | 0.0° |
| C6 | N1 | C10 | C11 | 0.1° | 0.0° |
| C6 | N1 | C17 | C13 | 87.3° | 90.0° |
| C6 | N1 | C17 | H17 | 32.7° | 150.0° |
| C6 | N1 | C17 | H17A | 152.7° | 30.0° |
| C10 | N1 | C6 | N3 | 0.1° | 0.0° |
| N1 | C10 | C11 | N3 | 0.0° | 0.0° |
| C10 | N1 | C6 | C8 | 179.7° | 179.9° |
| N1 | C10 | C11 | C9 | 180.0° | 180.0° |
| C10 | N1 | C17 | C13 | 92.8° | 90.0° |
| N1 | C10 | C1 | H1 | 0.0° | 0.3° |
| C10 | N1 | C17 | H17 | 147.2° | 30.1° |
| C10 | N1 | C17 | H17A | 27.2° | 150.1° |
| C17 | N1 | C6 | N3 | 180.0° | 180.0° |
| N1 | C17 | C13 | N4 | 158.5° | 180.0° |
| C17 | N1 | C6 | C8 | 0.4° | 0.0° |
| C17 | N1 | C10 | C11 | 180.0° | 180.0° |
| N1 | C17 | C13 | H17 | 120.0° | 120.1° |
| N1 | C17 | C13 | H17A | 120.0° | 119.9° |
| N1 | C17 | H17 | H17A | 119.6° | 120.0° |
| C4 | C2 | C5 | H2 | 180.0° | 179.7° |
| C2 | C4 | N4 | C12 | 180.0° | 180.0° |
| C2 | C4 | N4 | C13 | 0.0° | 33.4° |
| C4 | C2 | C5 | C18 | 0.1° | 0.0° |
| C2 | C4 | C12 | C16 | 0.1° | 0.0° |
| C2 | C4 | N4 | HN4 | 180.0° | 146.7° |
| C4 | C2 | C5 | H5 | 179.9° | 179.9° |
| C2 | C4 | C12 | H12 | 179.9° | 180.0° |
| C5 | C2 | C4 | N4 | 179.9° | 180.0° |
| C5 | C2 | C4 | C12 | 0.1° | 0.0° |
| C2 | C5 | C18 | H5 | 180.0° | 179.9° |
| C2 | C5 | C18 | C16 | 0.1° | 0.0° |
| N2 | C8 | C6 | N3 | 161.0° | 179.9° |
| C8 | N2 | C15 | C7 | 0.1° | 0.1° |
| C8 | N2 | C15 | H15 | 179.9° | 180.0° |
| C15 | N2 | C8 | C6 | 179.9° | 180.0° |
| N2 | C15 | C7 | H15 | 180.0° | 180.0° |
| N2 | C15 | C7 | H7 | 179.8° | 179.9° |
| C3 | C14 | C9 | C11 | 0.2° | 0.0° |
| C3 | C14 | C9 | H14 | 180.0° | 180.0° |
| C14 | C3 | C1 | H1 | 179.9° | 179.8° |
| C3 | C14 | C9 | H9 | 179.9° | 180.0° |
| C6 | N3 | C11 | C9 | 180.0° | 180.0° |
| C6 | N3 | C11 | C10 | 0.1° | 0.0° |
| C11 | N3 | C6 | C8 | 179.7° | 179.9° |
| N3 | C11 | C9 | C10 | 179.9° | 180.0° |
| N3 | C11 | C9 | C14 | 179.9° | 180.0° |
| N3 | C11 | C9 | H9 | 0.0° | 0.0° |
| C4 | N4 | C13 | HN4 | 180.0° | 179.9° |
| N4 | C4 | C12 | C16 | 179.9° | 180.0° |
| C4 | N4 | C13 | C17 | 179.9° | 174.7° |
| N4 | C4 | C2 | H2 | 0.1° | 0.3° |
| N4 | C4 | C12 | H12 | 0.1° | 0.0° |
| C12 | C4 | N4 | C13 | 180.0° | 146.6° |
| C4 | C12 | C16 | H12 | 180.0° | 180.0° |
| C4 | C12 | C16 | C18 | 0.1° | 0.0° |
| C12 | C4 | C2 | H2 | 179.9° | 179.7° |
| C12 | C4 | N4 | HN4 | 0.0° | 33.3° |
| C4 | C12 | C16 | H16 | 179.9° | 180.0° |
| N4 | C13 | C17 | H17 | 38.5° | 59.9° |
| N4 | C13 | C17 | H17A | 81.5° | 60.1° |
| C5 | C18 | C16 | C12 | 0.1° | 0.0° |
| C18 | C5 | C2 | H2 | 179.9° | 179.7° |
| C5 | C18 | C16 | H16 | 179.9° | 179.9° |
| C11 | C9 | C14 | H9 | 180.0° | 180.0° |
| C11 | C9 | C14 | H14 | 179.8° | 180.0° |
| C14 | C9 | C11 | C10 | 0.1° | 0.0° |
| C9 | C14 | C3 | H3 | 179.9° | 180.0° |
| C11 | C10 | C1 | H1 | 179.9° | 179.7° |
| C10 | C11 | C9 | H9 | 179.9° | 180.0° |
| C12 | C16 | C18 | H16 | 180.0° | 180.0° |
| C17 | C13 | N4 | HN4 | 0.1° | 5.4° |
| C13 | C17 | H17 | H17A | 119.6° | 120.0° |
| C16 | C18 | C5 | H5 | 179.9° | 180.0° |
| C18 | C16 | C12 | H12 | 179.9° | 180.0° |
| H1 | C1 | C3 | H3 | 0.1° | 0.3° |
| H2 | C2 | C5 | H5 | 0.1° | 0.2° |
| H3 | C3 | C14 | H14 | 0.2° | 0.0° |
| H7 | C7 | C15 | H15 | 0.2° | 0.0° |
| H9 | C9 | C14 | H14 | 0.2° | 0.0° |
| H12 | C12 | C16 | H16 | 0.1° | 0.1° |
