A07
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C1 | sing | 1.48Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| CL1 | C12 | sing | 1.74Å | 1.73Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.37Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N20 | C14 | sing | 1.37Å | 1.33Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.39Å | Aromatic |
| C22 | C15 | sing | 1.46Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N20 | N21 | sing | 1.40Å | 1.24Å | Aromatic |
| N21 | C22 | doub | 1.31Å | 1.33Å | Aromatic |
| C22 | N23 | sing | 1.40Å | 1.35Å | |
| N23 | C24 | sing | 1.35Å | 1.34Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C24 | O35 | doub | 1.21Å | 1.23Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | C29 | sing | 1.53Å | 1.53Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C1 | C2 | 119.1° | 120.1° |
| C17 | C1 | C6 | 121.4° | 120.1° |
| C1 | C17 | C12 | 120.7° | 119.9° |
| C1 | C17 | C16 | 119.6° | 119.9° |
| C2 | C1 | C6 | 119.5° | 119.7° |
| C1 | C2 | C3 | 120.5° | 119.9° |
| C1 | C2 | H2 | 119.8° | 120.1° |
| C1 | C6 | C5 | 120.1° | 119.9° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| CL1 | C12 | C13 | 118.6° | 119.7° |
| CL1 | C12 | C17 | 121.3° | 119.7° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 119.9° |
| C3 | C4 | C5 | 119.7° | 120.3° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| C5 | C4 | H4 | 120.2° | 119.9° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| C13 | C12 | C17 | 120.1° | 120.7° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C12 | C13 | H13 | 120.0° | 119.9° |
| C12 | C17 | C16 | 119.4° | 120.2° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | N20 | 132.2° | 133.4° |
| C13 | C14 | C15 | 120.6° | 119.8° |
| N20 | C14 | C15 | 107.2° | 106.8° |
| C14 | N20 | N21 | 111.1° | 109.2° |
| C14 | N20 | HN20 | 124.4° | 125.5° |
| C14 | C15 | C22 | 103.6° | 106.3° |
| C14 | C15 | C16 | 119.4° | 119.8° |
| C22 | C15 | C16 | 136.8° | 133.8° |
| C15 | C22 | N21 | 107.3° | 107.6° |
| C15 | C22 | N23 | 130.9° | 126.3° |
| C15 | C16 | C17 | 120.5° | 119.4° |
| C15 | C16 | H16 | 119.8° | 120.3° |
| C17 | C16 | H16 | 119.8° | 120.3° |
| N20 | N21 | C22 | 110.5° | 110.0° |
| N21 | N20 | HN20 | 124.4° | 125.3° |
| N21 | C22 | N23 | 121.4° | 126.1° |
| C22 | N23 | C24 | 129.4° | 120.0° |
| C22 | N23 | HN23 | 115.3° | 119.9° |
| C24 | N23 | HN23 | 115.3° | 120.0° |
| N23 | C24 | O35 | 126.3° | 120.0° |
| N23 | C24 | C25 | 114.3° | 120.0° |
| O35 | C24 | C25 | 119.4° | 120.0° |
| C24 | C25 | C26 | 113.2° | 109.5° |
| C24 | C25 | H25 | 108.2° | 109.5° |
| C24 | C25 | H25A | 108.2° | 109.5° |
| C26 | C25 | H25 | 108.3° | 109.5° |
| C26 | C25 | H25A | 108.3° | 109.5° |
| C25 | C26 | C29 | 112.6° | 109.5° |
| C25 | C26 | H26 | 108.4° | 109.5° |
| C25 | C26 | H26A | 108.4° | 109.5° |
| H25 | C25 | H25A | 110.7° | 109.4° |
| C29 | C26 | H26 | 108.5° | 109.5° |
| C29 | C26 | H26A | 108.5° | 109.5° |
| C26 | C29 | H29 | 109.5° | 109.5° |
| C26 | C29 | H29A | 109.5° | 109.5° |
| C26 | C29 | H29B | 109.5° | 109.5° |
| H26 | C26 | H26A | 110.5° | 109.4° |
| H29 | C29 | H29A | 109.4° | 109.4° |
| H29 | C29 | H29B | 109.5° | 109.4° |
| H29A | C29 | H29B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C1 | C2 | C6 | 179.3° | 179.7° |
| C1 | C17 | C12 | CL1 | 5.2° | 0.1° |
| C17 | C1 | C2 | C3 | 178.9° | 179.7° |
| C17 | C1 | C2 | H2 | 1.1° | 0.3° |
| C17 | C1 | C6 | C5 | 179.6° | 179.7° |
| C17 | C1 | C6 | H6 | 0.3° | 0.3° |
| C1 | C17 | C12 | C13 | 176.6° | 179.7° |
| C1 | C17 | C12 | C16 | 174.1° | 179.8° |
| C1 | C17 | C16 | C15 | 178.4° | 179.7° |
| C1 | C17 | C16 | H16 | 1.5° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | H6 | 179.6° | 180.0° |
| C2 | C1 | C17 | C12 | 105.7° | 50.0° |
| C2 | C1 | C17 | C16 | 68.4° | 130.3° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 1.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 178.8° | 179.9° |
| C6 | C1 | C17 | C12 | 73.6° | 129.7° |
| C6 | C1 | C17 | C16 | 112.3° | 50.1° |
| CL1 | C12 | C13 | C17 | 178.3° | 179.8° |
| CL1 | C12 | C13 | C14 | 178.3° | 179.9° |
| CL1 | C12 | C13 | H13 | 1.7° | 0.0° |
| CL1 | C12 | C17 | C16 | 179.3° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C2 | C3 | C4 | H4 | 179.4° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.1° |
| C3 | C4 | C5 | H5 | 178.6° | 179.9° |
| H3 | C3 | C4 | C5 | 179.4° | 180.0° |
| H3 | C3 | C4 | H4 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 178.8° | 180.0° |
| H4 | C4 | C5 | C6 | 178.7° | 180.0° |
| H4 | C4 | C5 | H5 | 1.3° | 0.1° |
| H5 | C5 | C6 | H6 | 1.3° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | N20 | 176.6° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C12 | C17 | C16 | 2.4° | 0.5° |
| C17 | C12 | C13 | C14 | 0.0° | 0.3° |
| C17 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C17 | C16 | C15 | 4.2° | 0.5° |
| C12 | C17 | C16 | H16 | 175.7° | 179.7° |
| C13 | C14 | N20 | C15 | 176.4° | 179.9° |
| C13 | C14 | C15 | C22 | 176.8° | 180.0° |
| C13 | C14 | C15 | C16 | 1.2° | 0.0° |
| C13 | C14 | N20 | N21 | 179.7° | 179.9° |
| C13 | C14 | N20 | HN20 | 0.3° | 0.1° |
| H13 | C13 | C14 | N20 | 3.4° | 0.1° |
| H13 | C13 | C14 | C15 | 179.4° | 180.0° |
| N20 | C14 | C15 | C22 | 0.0° | 0.0° |
| N20 | C14 | C15 | C16 | 175.7° | 180.0° |
| C14 | N20 | N21 | HN20 | 180.0° | 180.0° |
| C14 | N20 | N21 | C22 | 5.5° | 0.0° |
| C14 | C15 | C22 | C16 | 174.5° | 180.0° |
| C14 | C15 | C16 | C17 | 3.6° | 0.2° |
| C14 | C15 | C16 | H16 | 176.4° | 180.0° |
| C15 | C14 | N20 | N21 | 3.3° | 0.0° |
| C14 | C15 | C22 | N21 | 3.1° | 0.0° |
| C14 | C15 | C22 | N23 | 175.5° | 180.0° |
| C15 | C14 | N20 | HN20 | 176.7° | 180.0° |
| C22 | C15 | C16 | C17 | 177.5° | 179.7° |
| C22 | C15 | C16 | H16 | 2.5° | 0.1° |
| C15 | C22 | N21 | N20 | 5.3° | 0.0° |
| C15 | C22 | N21 | N23 | 173.3° | 180.0° |
| C15 | C22 | N23 | C24 | 5.3° | 180.0° |
| C15 | C22 | N23 | HN23 | 174.7° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C16 | C15 | C22 | N21 | 177.6° | 180.0° |
| C16 | C15 | C22 | N23 | 10.0° | 0.0° |
| N20 | N21 | C22 | N23 | 178.6° | 180.0° |
| N21 | C22 | N23 | C24 | 176.9° | 0.1° |
| N21 | C22 | N23 | HN23 | 3.2° | 180.0° |
| C22 | N21 | N20 | HN20 | 174.5° | 180.0° |
| C22 | N23 | C24 | HN23 | 180.0° | 180.0° |
| C22 | N23 | C24 | O35 | 0.2° | 0.0° |
| C22 | N23 | C24 | C25 | 179.0° | 180.0° |
| N23 | C24 | O35 | C25 | 179.1° | 180.0° |
| N23 | C24 | C25 | C26 | 92.6° | 180.0° |
| N23 | C24 | C25 | H25 | 147.4° | 60.0° |
| N23 | C24 | C25 | H25A | 27.4° | 60.0° |
| HN23 | N23 | C24 | O35 | 179.8° | 180.0° |
| HN23 | N23 | C24 | C25 | 1.0° | 0.0° |
| O35 | C24 | C25 | C26 | 88.2° | 0.0° |
| O35 | C24 | C25 | H25 | 31.8° | 120.0° |
| O35 | C24 | C25 | H25A | 151.8° | 120.0° |
| C24 | C25 | C26 | H25 | 120.0° | 120.0° |
| C24 | C25 | C26 | H25A | 120.0° | 120.0° |
| C24 | C25 | H25 | H25A | 118.5° | 120.0° |
| C24 | C25 | C26 | C29 | 47.4° | 180.0° |
| C24 | C25 | C26 | H26 | 167.5° | 59.9° |
| C24 | C25 | C26 | H26A | 72.6° | 60.0° |
| C26 | C25 | H25 | H25A | 118.5° | 120.0° |
| C25 | C26 | C29 | H26 | 120.0° | 120.0° |
| C25 | C26 | C29 | H26A | 120.0° | 120.0° |
| C25 | C26 | H26 | H26A | 118.7° | 120.0° |
| C25 | C26 | C29 | H29 | 180.0° | 180.0° |
| C25 | C26 | C29 | H29A | 60.0° | 60.0° |
| C25 | C26 | C29 | H29B | 60.0° | 60.0° |
| H25 | C25 | C26 | C29 | 72.5° | 60.0° |
| H25 | C25 | C26 | H26 | 47.5° | 180.0° |
| H25 | C25 | C26 | H26A | 167.4° | 60.0° |
| H25A | C25 | C26 | C29 | 167.4° | 60.0° |
| H25A | C25 | C26 | H26 | 72.5° | 60.1° |
| H25A | C25 | C26 | H26A | 47.4° | 180.0° |
| C29 | C26 | H26 | H26A | 118.7° | 120.0° |
| C26 | C29 | H29 | H29A | 120.0° | 120.0° |
| C26 | C29 | H29 | H29B | 120.0° | 120.0° |
| C26 | C29 | H29A | H29B | 120.0° | 120.0° |
| H26 | C26 | C29 | H29 | 60.0° | 60.0° |
| H26 | C26 | C29 | H29A | 180.0° | 180.0° |
| H26 | C26 | C29 | H29B | 60.0° | 60.0° |
| H26A | C26 | C29 | H29 | 60.0° | 60.0° |
| H26A | C26 | C29 | H29A | 60.0° | 60.0° |
| H26A | C26 | C29 | H29B | 180.0° | 180.0° |
| H29 | C29 | H29A | H29B | 120.0° | 119.9° |
