7PC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C15 | sing | 1.74Å | 1.83Å | |
| C15 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | O13 | sing | 1.36Å | 1.39Å | |
| C19 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | C29 | sing | 1.51Å | 1.31Å | |
| C29 | N30 | sing | 1.47Å | 1.24Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| N30 | H301 | sing | 1.01Å | 1.00Å | |
| N30 | H302 | sing | 1.01Å | 1.00Å | |
| O13 | C2 | sing | 1.36Å | 1.32Å | |
| C2 | C1 | doub | 1.39Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | O22 | sing | 1.36Å | 1.39Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C7 | sing | 1.48Å | 1.45Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | C27 | doub | 1.39Å | 1.57Å | Aromatic |
| C7 | N23 | sing | 1.33Å | 1.41Å | Aromatic |
| N23 | C24 | doub | 1.32Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.44Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C15 | C14 | 126.9° | 120.0° |
| CL2 | C15 | C16 | 113.7° | 120.0° |
| C14 | C15 | C16 | 119.3° | 119.9° |
| C15 | C14 | C19 | 119.4° | 119.9° |
| C15 | C14 | O13 | 120.9° | 120.1° |
| C15 | C16 | C17 | 121.1° | 120.1° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C17 | C16 | H16 | 119.5° | 120.0° |
| C16 | C17 | C22 | 119.7° | 120.1° |
| C16 | C17 | C29 | 116.8° | 120.0° |
| C19 | C14 | O13 | 119.7° | 120.0° |
| C14 | C19 | C22 | 120.3° | 119.9° |
| C14 | C19 | H19 | 119.8° | 120.1° |
| C14 | O13 | C2 | 119.7° | 118.0° |
| C22 | C19 | H19 | 119.9° | 120.0° |
| C19 | C22 | C17 | 120.1° | 120.1° |
| C19 | C22 | H22 | 120.0° | 120.0° |
| C17 | C22 | H22 | 119.9° | 119.9° |
| C22 | C17 | C29 | 123.4° | 120.0° |
| C17 | C29 | N30 | 157.1° | 109.5° |
| C17 | C29 | H291 | 95.8° | 109.5° |
| C17 | C29 | H292 | 88.5° | 109.5° |
| N30 | C29 | H291 | 95.8° | 109.5° |
| N30 | C29 | H292 | 88.6° | 109.4° |
| C29 | N30 | H301 | 109.5° | 110.9° |
| C29 | N30 | H302 | 109.5° | 111.0° |
| H291 | C29 | H292 | 156.8° | 109.5° |
| H301 | N30 | H302 | 109.4° | 111.0° |
| O13 | C2 | C1 | 118.5° | 119.9° |
| O13 | C2 | C3 | 117.4° | 120.0° |
| C1 | C2 | C3 | 124.0° | 120.1° |
| C2 | C1 | C6 | 118.7° | 120.0° |
| C2 | C1 | O22 | 118.9° | 120.0° |
| C2 | C3 | C4 | 116.9° | 120.1° |
| C2 | C3 | H3 | 121.6° | 119.9° |
| C6 | C1 | O22 | 122.4° | 120.0° |
| C1 | C6 | C5 | 118.4° | 119.8° |
| C1 | C6 | H6 | 120.8° | 120.1° |
| C1 | O22 | HO22 | 109.5° | 114.0° |
| C5 | C6 | H6 | 120.8° | 120.1° |
| C6 | C5 | C7 | 124.8° | 120.0° |
| C6 | C5 | C4 | 120.5° | 119.9° |
| C7 | C5 | C4 | 113.6° | 120.1° |
| C5 | C7 | C27 | 107.4° | 119.7° |
| C5 | C7 | N23 | 139.4° | 119.8° |
| C5 | C4 | C3 | 121.3° | 120.0° |
| C5 | C4 | H4 | 119.4° | 120.0° |
| C3 | C4 | H4 | 119.4° | 120.0° |
| C4 | C3 | H3 | 121.5° | 119.9° |
| C27 | C7 | N23 | 113.3° | 120.5° |
| C7 | C27 | C26 | 126.0° | 119.1° |
| C7 | C27 | H27 | 117.0° | 120.4° |
| C7 | N23 | C24 | 121.2° | 121.6° |
| N23 | C24 | C25 | 122.4° | 120.9° |
| N23 | C24 | H24 | 118.8° | 119.6° |
| C25 | C24 | H24 | 118.8° | 119.5° |
| C24 | C25 | C26 | 122.6° | 119.4° |
| C24 | C25 | H25 | 118.7° | 120.4° |
| C26 | C25 | H25 | 118.7° | 120.3° |
| C25 | C26 | C27 | 114.5° | 118.5° |
| C25 | C26 | H26 | 122.7° | 120.8° |
| C27 | C26 | H26 | 122.8° | 120.7° |
| C26 | C27 | H27 | 117.0° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C15 | C14 | C16 | 178.4° | 179.7° |
| CL2 | C15 | C16 | C17 | 178.5° | 180.0° |
| CL2 | C15 | C16 | H16 | 1.5° | 0.0° |
| CL2 | C15 | C14 | C19 | 179.6° | 180.0° |
| CL2 | C15 | C14 | O13 | 2.4° | 0.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C14 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C14 | C19 | O13 | 178.1° | 180.0° |
| C15 | C14 | C19 | C22 | 1.0° | 0.0° |
| C15 | C14 | C19 | H19 | 179.0° | 180.0° |
| C15 | C14 | O13 | C2 | 137.7° | 174.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 1.2° | 0.3° |
| C16 | C15 | C14 | O13 | 179.2° | 179.7° |
| C15 | C16 | C17 | C22 | 1.5° | 0.1° |
| C15 | C16 | C17 | C29 | 177.8° | 180.0° |
| C16 | C17 | C22 | C19 | 1.7° | 0.2° |
| C16 | C17 | C22 | C29 | 176.1° | 180.0° |
| C16 | C17 | C22 | H22 | 178.3° | 180.0° |
| C16 | C17 | C29 | N30 | 13.3° | 89.9° |
| C16 | C17 | C29 | H291 | 133.3° | 150.0° |
| C16 | C17 | C29 | H292 | 69.5° | 30.0° |
| H16 | C16 | C17 | C22 | 178.5° | 180.0° |
| H16 | C16 | C17 | C29 | 2.1° | 0.0° |
| C14 | C19 | C22 | H19 | 180.0° | 180.0° |
| C14 | C19 | C22 | C17 | 0.4° | 0.2° |
| C14 | C19 | C22 | H22 | 179.6° | 180.0° |
| C19 | C14 | O13 | C2 | 44.2° | 5.3° |
| O13 | C14 | C19 | C22 | 179.1° | 180.0° |
| O13 | C14 | C19 | H19 | 0.9° | 0.0° |
| C14 | O13 | C2 | C1 | 121.5° | 85.9° |
| C14 | O13 | C2 | C3 | 60.4° | 94.3° |
| C19 | C22 | C17 | H22 | 180.0° | 179.7° |
| C19 | C22 | C17 | C29 | 177.7° | 179.8° |
| H19 | C19 | C22 | C17 | 179.6° | 179.8° |
| H19 | C19 | C22 | H22 | 0.4° | 0.0° |
| C22 | C17 | C29 | N30 | 162.9° | 90.1° |
| C22 | C17 | C29 | H291 | 42.8° | 30.0° |
| C22 | C17 | C29 | H292 | 114.3° | 150.1° |
| H22 | C22 | C17 | C29 | 2.3° | 0.0° |
| C17 | C29 | N30 | H291 | 120.0° | 120.0° |
| C17 | C29 | N30 | H292 | 82.8° | 119.9° |
| C17 | C29 | H291 | H292 | 99.9° | 120.1° |
| C17 | C29 | N30 | H301 | 11.2° | 56.1° |
| C17 | C29 | N30 | H302 | 108.8° | 180.0° |
| N30 | C29 | H291 | H292 | 99.9° | 119.9° |
| C29 | N30 | H301 | H302 | 120.0° | 123.9° |
| H291 | C29 | N30 | H301 | 131.2° | 63.9° |
| H291 | C29 | N30 | H302 | 11.2° | 60.0° |
| H292 | C29 | N30 | H301 | 71.6° | 176.0° |
| H292 | C29 | N30 | H302 | 168.4° | 60.1° |
| O13 | C2 | C1 | C3 | 178.0° | 179.7° |
| O13 | C2 | C1 | C6 | 179.5° | 180.0° |
| O13 | C2 | C1 | O22 | 0.6° | 0.0° |
| O13 | C2 | C3 | C4 | 179.7° | 179.7° |
| O13 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | C1 | C6 | O22 | 178.9° | 179.9° |
| C2 | C1 | O22 | HO22 | 70.0° | 90.0° |
| C2 | C1 | C6 | C5 | 2.8° | 0.0° |
| C2 | C1 | C6 | H6 | 177.1° | 180.0° |
| C1 | C2 | C3 | C4 | 1.8° | 0.5° |
| C1 | C2 | C3 | H3 | 178.3° | 179.7° |
| C3 | C2 | C1 | C6 | 1.6° | 0.3° |
| C3 | C2 | C1 | O22 | 177.3° | 179.8° |
| C2 | C3 | C4 | C5 | 3.3° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | H4 | 176.7° | 179.7° |
| C6 | C1 | O22 | HO22 | 108.9° | 90.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 171.7° | 180.0° |
| C1 | C6 | C5 | C4 | 4.4° | 0.0° |
| O22 | C1 | C6 | C5 | 176.0° | 180.0° |
| O22 | C1 | C6 | H6 | 4.0° | 0.0° |
| C6 | C5 | C7 | C4 | 168.0° | 180.0° |
| C6 | C5 | C4 | C3 | 4.8° | 0.2° |
| C6 | C5 | C4 | H4 | 175.2° | 180.0° |
| C6 | C5 | C7 | C27 | 107.2° | 180.0° |
| C6 | C5 | C7 | N23 | 72.1° | 0.3° |
| H6 | C6 | C5 | C7 | 8.3° | 0.0° |
| H6 | C6 | C5 | C4 | 175.5° | 180.0° |
| C7 | C5 | C4 | C3 | 173.4° | 179.8° |
| C7 | C5 | C4 | H4 | 6.7° | 0.0° |
| C5 | C7 | C27 | N23 | 179.5° | 179.8° |
| C5 | C7 | N23 | C24 | 179.5° | 180.0° |
| C5 | C7 | C27 | C26 | 179.5° | 179.8° |
| C5 | C7 | C27 | H27 | 0.5° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | H3 | 176.7° | 179.8° |
| C4 | C5 | C7 | C27 | 60.8° | 0.0° |
| C4 | C5 | C7 | N23 | 119.9° | 179.8° |
| H4 | C4 | C3 | H3 | 3.3° | 0.0° |
| C27 | C7 | N23 | C24 | 0.2° | 0.3° |
| C7 | C27 | C26 | C25 | 0.2° | 0.5° |
| C7 | C27 | C26 | H27 | 180.0° | 179.8° |
| C7 | C27 | C26 | H26 | 179.7° | 179.7° |
| C7 | N23 | C24 | C25 | 0.7° | 0.0° |
| C7 | N23 | C24 | H24 | 179.3° | 180.0° |
| N23 | C7 | C27 | C26 | 0.0° | 0.5° |
| N23 | C7 | C27 | H27 | 180.0° | 179.7° |
| N23 | C24 | C25 | H24 | 180.0° | 180.0° |
| N23 | C24 | C25 | C26 | 1.0° | 0.0° |
| N23 | C24 | C25 | H25 | 179.0° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.7° | 0.2° |
| C24 | C25 | C26 | H26 | 179.3° | 179.9° |
| H24 | C24 | C25 | C26 | 179.0° | 180.0° |
| H24 | C24 | C25 | H25 | 1.0° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C25 | C26 | C27 | H27 | 179.7° | 179.7° |
| H25 | C25 | C26 | C27 | 179.3° | 179.8° |
| H25 | C25 | C26 | H26 | 0.7° | 0.0° |
| H26 | C26 | C27 | H27 | 0.3° | 0.1° |
