9O1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C10 | sing | 1.51Å | 1.57Å | |
| O9 | C10 | sing | 1.34Å | 1.35Å | Aromatic |
| O9 | N8 | sing | 1.21Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.37Å | Aromatic |
| N8 | C7 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | C7 | sing | 1.48Å | 1.44Å | Aromatic |
| C11 | C15 | sing | 1.47Å | 1.50Å | |
| C7 | C3 | sing | 1.48Å | 1.48Å | |
| O17 | C15 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| N16 | C19 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | CL18 | sing | 1.74Å | 1.72Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| C20 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.37Å | Aromatic |
| C25 | C30 | doub | 1.40Å | 1.42Å | Aromatic |
| C25 | C26 | sing | 1.42Å | 1.42Å | Aromatic |
| C23 | C26 | sing | 1.40Å | 1.42Å | Aromatic |
| C30 | C29 | sing | 1.36Å | 1.37Å | Aromatic |
| C26 | C27 | doub | 1.41Å | 1.42Å | Aromatic |
| C29 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C28 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| N16 | H18 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| C29 | H22 | sing | 1.08Å | 1.08Å | |
| C30 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C14 | 106.2° | 109.4° |
| C13 | C12 | C10 | 110.7° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.4° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C13 | C12 | H13 | 109.9° | 109.5° |
| C14 | C12 | C10 | 112.0° | 109.5° |
| C14 | C12 | H13 | 109.3° | 109.5° |
| C12 | C14 | H14 | 109.5° | 109.4° |
| C12 | C14 | H15 | 109.5° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C10 | O9 | 116.1° | 126.7° |
| C12 | C10 | C11 | 134.2° | 126.7° |
| C10 | C12 | H13 | 108.8° | 109.5° |
| C10 | O9 | N8 | 109.2° | 113.4° |
| O9 | C10 | C11 | 109.7° | 106.6° |
| O9 | N8 | C7 | 105.8° | 112.1° |
| C10 | C11 | C7 | 104.2° | 102.8° |
| C10 | C11 | C15 | 125.7° | 128.6° |
| N8 | C7 | C11 | 111.2° | 105.1° |
| N8 | C7 | C3 | 117.9° | 127.5° |
| C7 | C11 | C15 | 130.1° | 128.6° |
| C11 | C7 | C3 | 130.9° | 127.4° |
| C11 | C15 | O17 | 120.4° | 120.0° |
| C11 | C15 | N16 | 117.0° | 120.0° |
| C7 | C3 | C4 | 119.1° | 120.1° |
| C7 | C3 | C2 | 122.9° | 120.1° |
| O17 | C15 | N16 | 122.5° | 120.0° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C4 | C3 | C2 | 118.0° | 119.8° |
| C3 | C4 | H1 | 119.8° | 120.1° |
| C4 | C5 | C6 | 120.3° | 120.2° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| C15 | N16 | C19 | 123.0° | 120.0° |
| C15 | N16 | H18 | 118.5° | 120.0° |
| C3 | C2 | CL18 | 120.9° | 120.1° |
| C3 | C2 | C1 | 121.4° | 119.8° |
| N16 | C19 | C21 | 108.8° | 109.5° |
| N16 | C19 | C20 | 114.8° | 109.5° |
| C19 | N16 | H18 | 118.5° | 120.0° |
| N16 | C19 | H19 | 107.2° | 109.4° |
| C5 | C6 | C1 | 120.3° | 120.2° |
| C6 | C5 | H2 | 119.9° | 119.9° |
| C5 | C6 | H3 | 119.8° | 119.9° |
| CL18 | C2 | C1 | 117.6° | 120.1° |
| C2 | C1 | C6 | 119.5° | 120.2° |
| C2 | C1 | H17 | 120.3° | 119.9° |
| C21 | C19 | C20 | 112.2° | 109.5° |
| C19 | C21 | H7 | 109.5° | 109.5° |
| C19 | C21 | H8 | 109.5° | 109.5° |
| C19 | C21 | H9 | 109.5° | 109.5° |
| C21 | C19 | H19 | 106.7° | 109.5° |
| C19 | C20 | C24 | 122.6° | 119.5° |
| C19 | C20 | C22 | 118.8° | 119.5° |
| C20 | C19 | H19 | 106.7° | 109.4° |
| C1 | C6 | H3 | 119.8° | 119.9° |
| C6 | C1 | H17 | 120.3° | 119.9° |
| C24 | C20 | C22 | 118.6° | 121.0° |
| C20 | C24 | C25 | 121.7° | 119.7° |
| C20 | C24 | H11 | 119.2° | 120.2° |
| C20 | C22 | C23 | 121.7° | 120.9° |
| C20 | C22 | H10 | 119.2° | 119.5° |
| C24 | C25 | C30 | 122.5° | 121.4° |
| C24 | C25 | C26 | 118.8° | 119.3° |
| C25 | C24 | H11 | 119.2° | 120.1° |
| C22 | C23 | C26 | 120.9° | 119.7° |
| C23 | C22 | H10 | 119.1° | 119.5° |
| C22 | C23 | H20 | 119.5° | 120.1° |
| C30 | C25 | C26 | 118.7° | 119.3° |
| C25 | C30 | C29 | 120.7° | 119.7° |
| C25 | C30 | H23 | 119.6° | 120.1° |
| C25 | C26 | C23 | 118.3° | 119.4° |
| C25 | C26 | C27 | 118.8° | 119.4° |
| C23 | C26 | C27 | 122.9° | 121.3° |
| C26 | C23 | H20 | 119.6° | 120.2° |
| C30 | C29 | C28 | 120.5° | 120.9° |
| C30 | C29 | H22 | 119.7° | 119.5° |
| C29 | C30 | H23 | 119.7° | 120.2° |
| C26 | C27 | C28 | 120.8° | 119.6° |
| C26 | C27 | H21 | 119.6° | 120.2° |
| C29 | C28 | C27 | 120.6° | 121.1° |
| C29 | C28 | H12 | 119.7° | 119.5° |
| C28 | C29 | H22 | 119.7° | 119.6° |
| C27 | C28 | H12 | 119.7° | 119.5° |
| C28 | C27 | H21 | 119.6° | 120.2° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H6 | 109.4° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.4° | 109.4° |
| H7 | C21 | H9 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C14 | C10 | 120.9° | 120.0° |
| C13 | C12 | C14 | H13 | 118.5° | 120.0° |
| C13 | C12 | C10 | H13 | 120.8° | 120.0° |
| C13 | C12 | C10 | O9 | 85.4° | 59.8° |
| C13 | C12 | C10 | C11 | 94.2° | 120.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H6 | 120.0° | 119.9° |
| C12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C13 | C12 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C14 | H15 | 60.0° | 60.0° |
| C13 | C12 | C14 | H16 | 60.0° | 60.0° |
| C14 | C12 | C10 | H13 | 121.0° | 120.0° |
| C14 | C12 | C10 | O9 | 32.8° | 60.2° |
| C14 | C12 | C10 | C11 | 147.5° | 120.0° |
| C14 | C12 | C13 | H4 | 180.0° | 60.1° |
| C14 | C12 | C13 | H5 | 60.0° | 60.0° |
| C14 | C12 | C13 | H6 | 60.0° | 180.0° |
| C12 | C14 | H14 | H15 | 120.0° | 120.0° |
| C12 | C14 | H14 | H16 | 120.0° | 120.0° |
| C12 | C14 | H15 | H16 | 120.0° | 120.0° |
| C12 | C10 | O9 | C11 | 179.7° | 179.9° |
| C12 | C10 | O9 | N8 | 179.8° | 179.9° |
| C12 | C10 | C11 | C7 | 179.8° | 180.0° |
| C12 | C10 | C11 | C15 | 0.1° | 0.1° |
| C10 | C12 | C13 | H4 | 58.3° | 60.0° |
| C10 | C12 | C13 | H5 | 61.7° | 180.0° |
| C10 | C12 | C13 | H6 | 178.3° | 59.9° |
| C10 | C12 | C14 | H14 | 59.1° | 60.0° |
| C10 | C12 | C14 | H15 | 179.1° | 180.0° |
| C10 | C12 | C14 | H16 | 60.9° | 60.0° |
| C10 | O9 | N8 | C7 | 0.0° | 0.2° |
| O9 | C10 | C11 | C7 | 0.1° | 0.1° |
| O9 | C10 | C11 | C15 | 179.6° | 180.0° |
| O9 | C10 | C12 | H13 | 153.8° | 179.8° |
| N8 | O9 | C10 | C11 | 0.1° | 0.0° |
| O9 | N8 | C7 | C11 | 0.0° | 0.2° |
| O9 | N8 | C7 | C3 | 179.7° | 180.0° |
| C10 | C11 | C7 | N8 | 0.1° | 0.2° |
| C10 | C11 | C7 | C15 | 179.7° | 179.9° |
| C10 | C11 | C7 | C3 | 179.6° | 180.0° |
| C10 | C11 | C15 | O17 | 18.0° | 84.7° |
| C10 | C11 | C15 | N16 | 161.9° | 95.3° |
| C11 | C10 | C12 | H13 | 26.5° | 0.0° |
| N8 | C7 | C11 | C3 | 179.6° | 179.8° |
| N8 | C7 | C11 | C15 | 179.6° | 179.9° |
| N8 | C7 | C3 | C4 | 63.4° | 133.0° |
| N8 | C7 | C3 | C2 | 116.6° | 47.0° |
| C7 | C11 | C15 | O17 | 162.4° | 95.1° |
| C11 | C7 | C3 | C4 | 116.1° | 47.2° |
| C7 | C11 | C15 | N16 | 17.7° | 84.9° |
| C11 | C7 | C3 | C2 | 63.9° | 132.8° |
| C15 | C11 | C7 | C3 | 0.0° | 0.1° |
| C11 | C15 | O17 | N16 | 179.8° | 180.0° |
| C11 | C15 | N16 | C19 | 179.7° | 180.0° |
| C11 | C15 | N16 | H18 | 0.3° | 0.0° |
| C7 | C3 | C4 | C2 | 180.0° | 180.0° |
| C7 | C3 | C4 | C5 | 179.9° | 180.0° |
| C7 | C3 | C2 | CL18 | 0.1° | 0.0° |
| C7 | C3 | C2 | C1 | 179.9° | 180.0° |
| C7 | C3 | C4 | H1 | 0.0° | 0.3° |
| O17 | C15 | N16 | C19 | 0.2° | 0.0° |
| O17 | C15 | N16 | H18 | 179.8° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | CL18 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C15 | N16 | C19 | H18 | 180.0° | 180.0° |
| C15 | N16 | C19 | C21 | 130.8° | 85.0° |
| C15 | N16 | C19 | C20 | 102.5° | 155.0° |
| C15 | N16 | C19 | H19 | 15.7° | 35.0° |
| C3 | C2 | CL18 | C1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C3 | C2 | C1 | H17 | 179.9° | 180.0° |
| N16 | C19 | C21 | C20 | 128.2° | 120.1° |
| N16 | C19 | C21 | H19 | 115.3° | 120.0° |
| N16 | C19 | C20 | H19 | 118.6° | 119.9° |
| N16 | C19 | C20 | C24 | 36.8° | 140.0° |
| N16 | C19 | C20 | C22 | 143.8° | 40.3° |
| N16 | C19 | C21 | H7 | 180.0° | 180.0° |
| N16 | C19 | C21 | H8 | 60.0° | 60.0° |
| N16 | C19 | C21 | H9 | 60.0° | 59.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C5 | C6 | C1 | H17 | 179.9° | 180.0° |
| CL18 | C2 | C1 | C6 | 179.9° | 180.0° |
| CL18 | C2 | C1 | H17 | 0.1° | 0.0° |
| C2 | C1 | C6 | H17 | 180.0° | 180.0° |
| C2 | C1 | C6 | H3 | 179.9° | 180.0° |
| C21 | C19 | C20 | H19 | 116.5° | 120.0° |
| C21 | C19 | C20 | C24 | 88.2° | 99.9° |
| C21 | C19 | C20 | C22 | 91.3° | 79.7° |
| C19 | C21 | H7 | H8 | 120.0° | 120.0° |
| C19 | C21 | H7 | H9 | 120.0° | 120.1° |
| C19 | C21 | H8 | H9 | 120.0° | 120.0° |
| C21 | C19 | N16 | H18 | 49.2° | 95.0° |
| C19 | C20 | C24 | C22 | 179.5° | 179.7° |
| C19 | C20 | C24 | C25 | 179.8° | 179.7° |
| C19 | C20 | C22 | C23 | 179.8° | 179.7° |
| C20 | C19 | C21 | H7 | 51.8° | 59.9° |
| C20 | C19 | C21 | H8 | 68.2° | 60.0° |
| C20 | C19 | C21 | H9 | 171.8° | 180.0° |
| C19 | C20 | C22 | H10 | 0.2° | 0.4° |
| C19 | C20 | C24 | H11 | 0.2° | 0.3° |
| C20 | C19 | N16 | H18 | 77.5° | 25.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C20 | C24 | C25 | H11 | 180.0° | 180.0° |
| C24 | C20 | C22 | C23 | 0.3° | 0.1° |
| C20 | C24 | C25 | C30 | 179.9° | 180.0° |
| C20 | C24 | C25 | C26 | 0.2° | 0.0° |
| C24 | C20 | C22 | H10 | 179.7° | 180.0° |
| C24 | C20 | C19 | H19 | 155.3° | 20.1° |
| C22 | C20 | C24 | C25 | 0.3° | 0.1° |
| C20 | C22 | C23 | H10 | 180.0° | 179.9° |
| C20 | C22 | C23 | C26 | 0.1° | 0.0° |
| C22 | C20 | C24 | H11 | 179.7° | 180.0° |
| C22 | C20 | C19 | H19 | 25.2° | 160.3° |
| C20 | C22 | C23 | H20 | 179.9° | 179.9° |
| C24 | C25 | C30 | C26 | 180.0° | 180.0° |
| C24 | C25 | C26 | C23 | 0.0° | 0.0° |
| C24 | C25 | C30 | C29 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 180.0° | 179.9° |
| C24 | C25 | C30 | H23 | 0.0° | 0.1° |
| C22 | C23 | C26 | C25 | 0.0° | 0.0° |
| C22 | C23 | C26 | H20 | 180.0° | 179.9° |
| C22 | C23 | C26 | C27 | 180.0° | 179.9° |
| C30 | C25 | C26 | C23 | 180.0° | 180.0° |
| C25 | C30 | C29 | H23 | 180.0° | 179.9° |
| C30 | C25 | C26 | C27 | 0.0° | 0.0° |
| C25 | C30 | C29 | C28 | 0.1° | 0.0° |
| C30 | C25 | C24 | H11 | 0.1° | 0.0° |
| C25 | C30 | C29 | H22 | 180.0° | 180.0° |
| C25 | C26 | C23 | C27 | 180.0° | 180.0° |
| C26 | C25 | C30 | C29 | 0.0° | 0.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.1° |
| C26 | C25 | C24 | H11 | 179.8° | 180.0° |
| C25 | C26 | C23 | H20 | 180.0° | 179.9° |
| C25 | C26 | C27 | H21 | 180.0° | 180.0° |
| C26 | C25 | C30 | H23 | 179.9° | 179.9° |
| C23 | C26 | C27 | C28 | 180.0° | 180.0° |
| C26 | C23 | C22 | H10 | 179.9° | 180.0° |
| C23 | C26 | C27 | H21 | 0.0° | 0.0° |
| C30 | C29 | C28 | H22 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.1° | 0.0° |
| C30 | C29 | C28 | H12 | 179.9° | 179.9° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C26 | C27 | C28 | H21 | 180.0° | 179.9° |
| C26 | C27 | C28 | H12 | 179.9° | 180.0° |
| C27 | C26 | C23 | H20 | 0.0° | 0.0° |
| C29 | C28 | C27 | H12 | 180.0° | 179.9° |
| C29 | C28 | C27 | H21 | 180.0° | 180.0° |
| C28 | C29 | C30 | H23 | 179.9° | 180.0° |
| C27 | C28 | C29 | H22 | 180.0° | 180.0° |
| H1 | C4 | C5 | H2 | 0.0° | 0.3° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
| H3 | C6 | C1 | H17 | 0.1° | 0.0° |
| H4 | C13 | H5 | H6 | 119.9° | 120.0° |
| H4 | C13 | C12 | H13 | 61.9° | 180.0° |
| H5 | C13 | C12 | H13 | 178.1° | 60.0° |
| H6 | C13 | C12 | H13 | 58.1° | 60.0° |
| H7 | C21 | H8 | H9 | 120.0° | 120.0° |
| H7 | C21 | C19 | H19 | 64.7° | 60.0° |
| H8 | C21 | C19 | H19 | 175.4° | 180.0° |
| H9 | C21 | C19 | H19 | 55.4° | 60.0° |
| H10 | C22 | C23 | H20 | 0.1° | 0.1° |
| H12 | C28 | C27 | H21 | 0.0° | 0.1° |
| H12 | C28 | C29 | H22 | 0.0° | 0.1° |
| H13 | C12 | C14 | H14 | 61.5° | 60.0° |
| H13 | C12 | C14 | H15 | 58.5° | 60.0° |
| H13 | C12 | C14 | H16 | 178.4° | 180.0° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| H18 | N16 | C19 | H19 | 164.3° | 145.0° |
| H22 | C29 | C30 | H23 | 0.0° | 0.0° |
