064
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | sing | 1.48Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.40Å | Aromatic |
| C1 | N4 | doub | 1.31Å | 1.38Å | Aromatic |
| N4 | O9 | sing | 1.21Å | 1.30Å | Aromatic |
| C2 | C5 | doub | 1.35Å | 1.39Å | Aromatic |
| C5 | O9 | sing | 1.34Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.55Å | |
| C6 | O11 | sing | 1.43Å | 1.48Å | |
| C6 | C2 | sing | 1.51Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C12 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| CL13 | C7 | sing | 1.74Å | 1.78Å | |
| C7 | C3 | sing | 1.39Å | 1.46Å | Aromatic |
| C14 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.46Å | Aromatic |
| C8 | CL15 | sing | 1.74Å | 1.77Å | |
| C10 | C17 | sing | 1.53Å | 1.53Å | |
| C10 | C16 | sing | 1.53Å | 1.56Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C21 | C18 | doub | 1.39Å | 1.46Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | O11 | sing | 1.36Å | 1.40Å | |
| C12 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C14 | doub | 1.38Å | 1.45Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | C21 | sing | 1.38Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | C22 | sing | 1.40Å | 1.43Å | Aromatic |
| C22 | CL25 | sing | 1.74Å | 1.74Å | |
| C23 | C24 | doub | 1.40Å | 1.46Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | C24 | sing | 1.47Å | 1.51Å | |
| C27 | C26 | doub | 1.34Å | 1.29Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | sing | 1.47Å | 1.49Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | C28 | doub | 1.40Å | 1.45Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
| C31 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C32 | C30 | sing | 1.38Å | 1.44Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | doub | 1.38Å | 1.44Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C33 | C31 | sing | 1.40Å | 1.42Å | Aromatic |
| C31 | C34 | sing | 1.48Å | 1.52Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| O35 | C34 | doub | 1.21Å | 1.37Å | |
| C34 | O36 | sing | 1.35Å | 1.25Å | |
| O36 | HO36 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C2 | 126.7° | 126.9° |
| C3 | C1 | N4 | 126.5° | 127.0° |
| C1 | C3 | C7 | 119.5° | 120.1° |
| C1 | C3 | C8 | 121.6° | 120.2° |
| C2 | C1 | N4 | 106.8° | 106.1° |
| C1 | C2 | C5 | 104.7° | 103.9° |
| C1 | C2 | C6 | 130.9° | 128.0° |
| C1 | N4 | O9 | 111.6° | 111.4° |
| N4 | O9 | C5 | 106.8° | 111.9° |
| C2 | C5 | O9 | 110.0° | 106.7° |
| C2 | C5 | C10 | 127.9° | 126.6° |
| C5 | C2 | C6 | 124.3° | 128.1° |
| O9 | C5 | C10 | 122.0° | 126.7° |
| C5 | C10 | C17 | 110.2° | 109.4° |
| C5 | C10 | C16 | 112.2° | 109.5° |
| C5 | C10 | H10 | 107.1° | 109.5° |
| O11 | C6 | C2 | 114.1° | 109.5° |
| O11 | C6 | H6 | 108.0° | 109.5° |
| O11 | C6 | H6A | 106.9° | 109.4° |
| C6 | O11 | C18 | 118.5° | 117.0° |
| C2 | C6 | H6 | 108.0° | 109.4° |
| C2 | C6 | H6A | 106.9° | 109.5° |
| H6 | C6 | H6A | 113.1° | 109.5° |
| C12 | C7 | CL13 | 116.2° | 120.0° |
| C12 | C7 | C3 | 120.7° | 119.8° |
| C7 | C12 | C19 | 119.8° | 120.2° |
| C7 | C12 | H12 | 120.1° | 119.9° |
| CL13 | C7 | C3 | 123.0° | 120.1° |
| C7 | C3 | C8 | 118.9° | 119.7° |
| C14 | C8 | C3 | 119.0° | 119.9° |
| C14 | C8 | CL15 | 116.4° | 120.1° |
| C8 | C14 | C19 | 120.7° | 120.1° |
| C8 | C14 | H14 | 119.6° | 119.9° |
| C3 | C8 | CL15 | 124.6° | 120.1° |
| C17 | C10 | C16 | 109.6° | 109.5° |
| C17 | C10 | H10 | 109.9° | 109.4° |
| C10 | C17 | H17 | 109.5° | 109.5° |
| C10 | C17 | H17A | 109.5° | 109.5° |
| C10 | C17 | H17B | 109.5° | 109.5° |
| C16 | C10 | H10 | 107.8° | 109.5° |
| C10 | C16 | H16 | 109.5° | 109.4° |
| C10 | C16 | H16A | 109.5° | 109.5° |
| C10 | C16 | H16B | 109.4° | 109.5° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.4° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.4° |
| C21 | C18 | C20 | 119.8° | 120.2° |
| C21 | C18 | O11 | 117.9° | 119.9° |
| C18 | C21 | C23 | 120.4° | 120.1° |
| C18 | C21 | H21 | 119.8° | 119.9° |
| C20 | C18 | O11 | 122.3° | 119.9° |
| C18 | C20 | C22 | 120.3° | 120.1° |
| C18 | C20 | H20 | 119.9° | 120.0° |
| C12 | C19 | C14 | 120.8° | 120.2° |
| C12 | C19 | H19 | 119.6° | 119.9° |
| C19 | C12 | H12 | 120.1° | 120.0° |
| C14 | C19 | H19 | 119.6° | 119.9° |
| C19 | C14 | H14 | 119.6° | 119.9° |
| C22 | C20 | H20 | 119.9° | 119.9° |
| C20 | C22 | C24 | 121.3° | 119.8° |
| C20 | C22 | CL25 | 117.3° | 120.1° |
| C23 | C21 | H21 | 119.8° | 120.0° |
| C21 | C23 | C24 | 117.8° | 119.9° |
| C21 | C23 | H23 | 121.1° | 120.0° |
| C24 | C22 | CL25 | 121.4° | 120.1° |
| C22 | C24 | C23 | 120.3° | 119.8° |
| C22 | C24 | C26 | 115.2° | 120.1° |
| C24 | C23 | H23 | 121.1° | 120.1° |
| C23 | C24 | C26 | 124.4° | 120.1° |
| C24 | C26 | C27 | 124.5° | 120.0° |
| C24 | C26 | H26 | 117.7° | 120.0° |
| C27 | C26 | H26 | 117.7° | 120.0° |
| C26 | C27 | C28 | 129.2° | 120.0° |
| C26 | C27 | H27 | 115.4° | 119.9° |
| C28 | C27 | H27 | 115.4° | 120.0° |
| C27 | C28 | C30 | 124.0° | 120.1° |
| C27 | C28 | C29 | 115.4° | 120.1° |
| C30 | C28 | C29 | 120.6° | 119.8° |
| C28 | C30 | C32 | 117.5° | 120.1° |
| C28 | C30 | H30 | 121.3° | 119.9° |
| C28 | C29 | C31 | 122.7° | 119.7° |
| C28 | C29 | H29 | 118.7° | 120.1° |
| C31 | C29 | H29 | 118.7° | 120.1° |
| C29 | C31 | C33 | 118.4° | 119.8° |
| C29 | C31 | C34 | 120.8° | 120.1° |
| C32 | C30 | H30 | 121.2° | 120.0° |
| C30 | C32 | C33 | 120.1° | 120.4° |
| C30 | C32 | H32 | 119.9° | 119.8° |
| C33 | C32 | H32 | 119.9° | 119.9° |
| C32 | C33 | C31 | 120.7° | 120.2° |
| C32 | C33 | H33 | 119.7° | 119.9° |
| C33 | C31 | C34 | 120.7° | 120.1° |
| C31 | C33 | H33 | 119.7° | 119.9° |
| C31 | C34 | O35 | 119.3° | 120.0° |
| C31 | C34 | O36 | 121.2° | 120.0° |
| O35 | C34 | O36 | 119.5° | 120.0° |
| C34 | O36 | HO36 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C2 | N4 | 179.3° | 179.7° |
| C3 | C1 | N4 | O9 | 179.1° | 179.7° |
| C3 | C1 | C2 | C5 | 178.9° | 179.7° |
| C3 | C1 | C2 | C6 | 0.5° | 0.3° |
| C1 | C3 | C7 | C12 | 179.8° | 180.0° |
| C1 | C3 | C7 | CL13 | 2.1° | 0.3° |
| C1 | C3 | C7 | C8 | 178.3° | 180.0° |
| C1 | C3 | C8 | C14 | 179.3° | 180.0° |
| C1 | C3 | C8 | CL15 | 2.0° | 0.0° |
| C2 | C1 | N4 | O9 | 0.3° | 0.0° |
| C1 | C2 | C5 | C6 | 179.4° | 180.0° |
| C1 | C2 | C5 | O9 | 0.6° | 0.0° |
| C1 | C2 | C5 | C10 | 178.3° | 180.0° |
| C1 | C2 | C6 | O11 | 57.3° | 96.0° |
| C1 | C2 | C6 | H6 | 62.8° | 144.1° |
| C1 | C2 | C6 | H6A | 175.2° | 24.0° |
| C2 | C1 | C3 | C7 | 82.0° | 121.5° |
| C2 | C1 | C3 | C8 | 99.7° | 58.5° |
| N4 | C1 | C2 | C5 | 0.5° | 0.0° |
| C1 | N4 | O9 | C5 | 0.1° | 0.0° |
| N4 | C1 | C2 | C6 | 179.8° | 179.9° |
| N4 | C1 | C3 | C7 | 97.2° | 58.9° |
| N4 | C1 | C3 | C8 | 81.1° | 121.1° |
| N4 | O9 | C5 | C2 | 0.4° | 0.0° |
| N4 | O9 | C5 | C10 | 178.5° | 180.0° |
| C2 | C5 | O9 | C10 | 179.0° | 180.0° |
| C5 | C2 | C6 | O11 | 123.5° | 84.1° |
| C5 | C2 | C6 | H6 | 116.5° | 35.9° |
| C5 | C2 | C6 | H6A | 5.5° | 155.9° |
| C2 | C5 | C10 | C17 | 128.5° | 120.0° |
| C2 | C5 | C10 | C16 | 109.1° | 120.0° |
| C2 | C5 | C10 | H10 | 8.9° | 0.1° |
| O9 | C5 | C2 | C6 | 180.0° | 180.0° |
| O9 | C5 | C10 | C17 | 50.3° | 60.0° |
| O9 | C5 | C10 | C16 | 72.1° | 60.0° |
| O9 | C5 | C10 | H10 | 169.8° | 179.9° |
| C10 | C5 | C2 | C6 | 1.1° | 0.1° |
| C5 | C10 | C17 | C16 | 123.9° | 120.0° |
| C5 | C10 | C17 | H10 | 117.8° | 120.0° |
| C5 | C10 | C16 | H10 | 117.7° | 120.0° |
| C5 | C10 | C16 | H16 | 125.7° | 60.0° |
| C5 | C10 | C16 | H16A | 114.3° | 180.0° |
| C5 | C10 | C16 | H16B | 5.7° | 60.0° |
| C5 | C10 | C17 | H17 | 65.7° | 60.0° |
| C5 | C10 | C17 | H17A | 174.3° | 180.0° |
| C5 | C10 | C17 | H17B | 54.3° | 60.0° |
| O11 | C6 | C2 | H6 | 120.0° | 120.0° |
| O11 | C6 | C2 | H6A | 118.0° | 120.0° |
| O11 | C6 | H6 | H6A | 118.1° | 120.0° |
| C6 | O11 | C18 | C21 | 8.0° | 0.3° |
| C6 | O11 | C18 | C20 | 172.0° | 180.0° |
| C2 | C6 | H6 | H6A | 118.1° | 120.1° |
| C2 | C6 | O11 | C18 | 156.8° | 180.0° |
| H6 | C6 | O11 | C18 | 36.8° | 60.0° |
| H6A | C6 | O11 | C18 | 85.2° | 60.0° |
| C12 | C7 | CL13 | C3 | 177.8° | 179.7° |
| C12 | C7 | C3 | C8 | 1.9° | 0.0° |
| C7 | C12 | C19 | H12 | 180.0° | 180.0° |
| C7 | C12 | C19 | C14 | 1.1° | 0.0° |
| C7 | C12 | C19 | H19 | 178.9° | 180.0° |
| CL13 | C7 | C3 | C8 | 179.6° | 179.7° |
| CL13 | C7 | C12 | C19 | 179.1° | 179.7° |
| CL13 | C7 | C12 | H12 | 1.0° | 0.3° |
| C7 | C3 | C8 | C14 | 2.4° | 0.0° |
| C7 | C3 | C8 | CL15 | 179.7° | 180.0° |
| C3 | C7 | C12 | C19 | 1.2° | 0.0° |
| C3 | C7 | C12 | H12 | 178.8° | 180.0° |
| C14 | C8 | C3 | CL15 | 177.3° | 179.9° |
| C8 | C14 | C19 | C12 | 1.7° | 0.0° |
| C8 | C14 | C19 | H14 | 180.0° | 179.9° |
| C8 | C14 | C19 | H19 | 178.3° | 180.0° |
| C3 | C8 | C14 | C19 | 2.4° | 0.0° |
| C3 | C8 | C14 | H14 | 177.7° | 179.9° |
| CL15 | C8 | C14 | C19 | 179.8° | 179.9° |
| CL15 | C8 | C14 | H14 | 0.2° | 0.0° |
| C17 | C10 | C16 | H10 | 119.6° | 120.0° |
| C17 | C10 | C16 | H16 | 3.0° | 60.0° |
| C17 | C10 | C16 | H16A | 123.0° | 60.0° |
| C17 | C10 | C16 | H16B | 117.0° | 180.0° |
| C10 | C17 | H17 | H17A | 120.0° | 120.0° |
| C10 | C17 | H17 | H17B | 120.0° | 120.1° |
| C10 | C17 | H17A | H17B | 120.0° | 120.0° |
| C10 | C16 | H16 | H16A | 120.0° | 120.0° |
| C10 | C16 | H16 | H16B | 120.0° | 120.0° |
| C10 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | C10 | C17 | H17 | 170.4° | 180.0° |
| C16 | C10 | C17 | H17A | 50.3° | 60.0° |
| C16 | C10 | C17 | H17B | 69.7° | 60.0° |
| H10 | C10 | C16 | H16 | 116.6° | 180.0° |
| H10 | C10 | C16 | H16A | 3.4° | 60.0° |
| H10 | C10 | C16 | H16B | 123.4° | 60.0° |
| H10 | C10 | C17 | H17 | 52.1° | 60.0° |
| H10 | C10 | C17 | H17A | 67.9° | 60.0° |
| H10 | C10 | C17 | H17B | 172.1° | 180.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 119.9° |
| C21 | C18 | C20 | O11 | 180.0° | 179.7° |
| C21 | C18 | C20 | C22 | 2.0° | 0.3° |
| C21 | C18 | C20 | H20 | 178.0° | 179.7° |
| C18 | C21 | C23 | H21 | 180.0° | 180.0° |
| C18 | C21 | C23 | C24 | 1.7° | 0.5° |
| C18 | C21 | C23 | H23 | 178.3° | 180.0° |
| C18 | C20 | C22 | H20 | 180.0° | 180.0° |
| C20 | C18 | C21 | C23 | 2.0° | 0.1° |
| C20 | C18 | C21 | H21 | 178.0° | 180.0° |
| C18 | C20 | C22 | C24 | 1.9° | 0.0° |
| C18 | C20 | C22 | CL25 | 180.0° | 179.9° |
| O11 | C18 | C20 | C22 | 178.0° | 180.0° |
| O11 | C18 | C20 | H20 | 2.0° | 0.0° |
| O11 | C18 | C21 | C23 | 178.0° | 179.7° |
| O11 | C18 | C21 | H21 | 2.0° | 0.3° |
| C12 | C19 | C14 | H19 | 180.0° | 179.9° |
| C12 | C19 | C14 | H14 | 178.3° | 179.9° |
| C14 | C19 | C12 | H12 | 178.9° | 180.0° |
| H19 | C19 | C12 | H12 | 1.1° | 0.0° |
| H19 | C19 | C14 | H14 | 1.7° | 0.1° |
| C20 | C22 | C24 | CL25 | 178.1° | 180.0° |
| C20 | C22 | C24 | C23 | 1.6° | 0.5° |
| C20 | C22 | C24 | C26 | 179.3° | 179.8° |
| H20 | C20 | C22 | C24 | 178.2° | 180.0° |
| H20 | C20 | C22 | CL25 | 0.0° | 0.0° |
| C21 | C23 | C24 | C22 | 1.5° | 0.8° |
| C21 | C23 | C24 | H23 | 180.0° | 179.5° |
| C21 | C23 | C24 | C26 | 178.9° | 180.0° |
| H21 | C21 | C23 | C24 | 178.3° | 179.5° |
| H21 | C21 | C23 | H23 | 1.7° | 0.0° |
| C22 | C24 | C23 | C26 | 177.4° | 179.2° |
| C22 | C24 | C23 | H23 | 178.5° | 179.8° |
| C22 | C24 | C26 | C27 | 137.9° | 179.2° |
| C22 | C24 | C26 | H26 | 42.0° | 0.7° |
| CL25 | C22 | C24 | C23 | 179.8° | 179.5° |
| CL25 | C22 | C24 | C26 | 2.6° | 0.3° |
| C23 | C24 | C26 | C27 | 39.6° | 0.0° |
| C23 | C24 | C26 | H26 | 140.4° | 180.0° |
| H23 | C23 | C24 | C26 | 1.1° | 0.5° |
| C24 | C26 | C27 | H26 | 180.0° | 180.0° |
| C24 | C26 | C27 | C28 | 171.2° | 180.0° |
| C24 | C26 | C27 | H27 | 8.8° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C30 | 144.7° | 0.2° |
| C26 | C27 | C28 | C29 | 38.5° | 180.0° |
| H26 | C26 | C27 | C28 | 8.8° | 0.1° |
| H26 | C26 | C27 | H27 | 171.2° | 180.0° |
| C27 | C28 | C30 | C29 | 176.6° | 179.9° |
| C27 | C28 | C29 | C31 | 179.2° | 180.0° |
| C27 | C28 | C29 | H29 | 0.8° | 0.1° |
| C27 | C28 | C30 | C32 | 179.0° | 180.0° |
| C27 | C28 | C30 | H30 | 1.0° | 0.1° |
| H27 | C27 | C28 | C30 | 35.3° | 179.7° |
| H27 | C27 | C28 | C29 | 141.5° | 0.1° |
| C30 | C28 | C29 | C31 | 2.3° | 0.2° |
| C30 | C28 | C29 | H29 | 177.7° | 179.8° |
| C28 | C30 | C32 | H30 | 180.0° | 179.9° |
| C28 | C30 | C32 | C33 | 1.3° | 0.0° |
| C28 | C30 | C32 | H32 | 178.7° | 179.9° |
| C28 | C29 | C31 | H29 | 180.0° | 179.9° |
| C29 | C28 | C30 | C32 | 2.4° | 0.2° |
| C29 | C28 | C30 | H30 | 177.6° | 179.8° |
| C28 | C29 | C31 | C33 | 1.0° | 0.1° |
| C28 | C29 | C31 | C34 | 179.7° | 180.0° |
| C29 | C31 | C33 | C32 | 0.0° | 0.3° |
| C29 | C31 | C33 | C34 | 178.7° | 180.0° |
| C29 | C31 | C33 | H33 | 180.0° | 180.0° |
| C29 | C31 | C34 | O35 | 179.5° | 0.0° |
| C29 | C31 | C34 | O36 | 0.0° | 180.0° |
| H29 | C29 | C31 | C33 | 179.0° | 180.0° |
| H29 | C29 | C31 | C34 | 0.3° | 0.0° |
| C30 | C32 | C33 | H32 | 180.0° | 179.9° |
| C30 | C32 | C33 | C31 | 0.1° | 0.2° |
| C30 | C32 | C33 | H33 | 179.8° | 180.0° |
| H30 | C30 | C32 | C33 | 178.7° | 180.0° |
| H30 | C30 | C32 | H32 | 1.3° | 0.0° |
| C32 | C33 | C31 | H33 | 180.0° | 179.8° |
| C32 | C33 | C31 | C34 | 178.7° | 179.8° |
| H32 | C32 | C33 | C31 | 179.9° | 179.7° |
| H32 | C32 | C33 | H33 | 0.1° | 0.1° |
| C33 | C31 | C34 | O35 | 0.8° | 180.0° |
| C33 | C31 | C34 | O36 | 178.7° | 0.0° |
| C34 | C31 | C33 | H33 | 1.3° | 0.0° |
| C31 | C34 | O35 | O36 | 179.5° | 180.0° |
| C31 | C34 | O36 | HO36 | 179.4° | 180.0° |
| O35 | C34 | O36 | HO36 | 0.0° | 0.0° |
