QJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C37 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C39 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| N7 | C9 | sing | 1.39Å | 1.33Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.36Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| O35 | C33 | doub | 1.22Å | 1.32Å | |
| C5 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.47Å | 1.51Å | Aromatic |
| C9 | C33 | sing | 1.42Å | 1.44Å | |
| C9 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C33 | O34 | sing | 1.35Å | 1.19Å | |
| C10 | N11 | sing | 1.39Å | 1.39Å | |
| N11 | C13 | sing | 1.35Å | 1.34Å | |
| O14 | C13 | doub | 1.21Å | 1.28Å | |
| C13 | C15 | sing | 1.51Å | 1.47Å | |
| C15 | C19 | sing | 1.53Å | 1.57Å | |
| C15 | C17 | sing | 1.53Å | 1.46Å | |
| C19 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C22 | sing | 1.51Å | 1.56Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C31 | sing | 1.38Å | 1.36Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C31 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C29 | H9 | sing | 1.08Å | 1.08Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C31 | H12 | sing | 1.08Å | 1.08Å | |
| O34 | H13 | sing | 0.97Å | 0.95Å | |
| C37 | H14 | sing | 1.08Å | 1.08Å | |
| C39 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C39 | C37 | C6 | 115.8° | 120.0° |
| C37 | C39 | C2 | 121.8° | 120.7° |
| C39 | C37 | H14 | 122.1° | 120.0° |
| C37 | C39 | H15 | 119.1° | 119.6° |
| C37 | C6 | N7 | 126.9° | 132.7° |
| C37 | C6 | C5 | 122.7° | 119.3° |
| C6 | C37 | H14 | 122.1° | 120.0° |
| C39 | C2 | F1 | 119.4° | 119.8° |
| C39 | C2 | C3 | 121.7° | 120.3° |
| C2 | C39 | H15 | 119.1° | 119.7° |
| N7 | C6 | C5 | 110.3° | 107.9° |
| C6 | N7 | C9 | 109.7° | 109.9° |
| C6 | N7 | H10 | 125.1° | 125.0° |
| C6 | C5 | C3 | 121.7° | 120.0° |
| C6 | C5 | C10 | 102.4° | 106.6° |
| N7 | C9 | C33 | 124.0° | 125.5° |
| N7 | C9 | C10 | 109.5° | 109.0° |
| C9 | N7 | H10 | 125.1° | 125.1° |
| F1 | C2 | C3 | 118.9° | 119.9° |
| C2 | C3 | C5 | 116.1° | 119.7° |
| C2 | C3 | H1 | 121.9° | 120.2° |
| O35 | C33 | C9 | 114.8° | 120.0° |
| O35 | C33 | O34 | 120.1° | 120.0° |
| C3 | C5 | C10 | 135.8° | 133.4° |
| C5 | C3 | H1 | 122.0° | 120.1° |
| C5 | C10 | C9 | 107.8° | 106.6° |
| C5 | C10 | N11 | 125.2° | 126.7° |
| C33 | C9 | C10 | 126.3° | 125.5° |
| C9 | C33 | O34 | 125.1° | 120.0° |
| C9 | C10 | N11 | 126.9° | 126.7° |
| C33 | O34 | H13 | 109.5° | 114.0° |
| C10 | N11 | C13 | 125.7° | 120.0° |
| C10 | N11 | H11 | 117.1° | 120.0° |
| N11 | C13 | O14 | 115.6° | 120.0° |
| N11 | C13 | C15 | 123.7° | 120.0° |
| C13 | N11 | H11 | 117.2° | 120.0° |
| O14 | C13 | C15 | 120.7° | 120.0° |
| C13 | C15 | C19 | 111.8° | 117.5° |
| C13 | C15 | C17 | 122.2° | 117.5° |
| C13 | C15 | H2 | 116.9° | 115.6° |
| C19 | C15 | C17 | 59.6° | 60.0° |
| C15 | C19 | C17 | 56.5° | 60.0° |
| C19 | C15 | H2 | 115.0° | 117.5° |
| C15 | C19 | H4 | 120.6° | 117.5° |
| C15 | C19 | H5 | 120.6° | 117.5° |
| C15 | C17 | C19 | 64.0° | 60.0° |
| C15 | C17 | C22 | 112.8° | 117.5° |
| C17 | C15 | H2 | 117.1° | 117.5° |
| C15 | C17 | H3 | 115.5° | 117.5° |
| C19 | C17 | C22 | 126.0° | 117.5° |
| C19 | C17 | H3 | 114.6° | 117.5° |
| C17 | C19 | H4 | 120.6° | 117.5° |
| C17 | C19 | H5 | 120.6° | 117.5° |
| C17 | C22 | C23 | 113.0° | 120.0° |
| C17 | C22 | C31 | 125.2° | 120.0° |
| C22 | C17 | H3 | 113.9° | 115.5° |
| C23 | C22 | C31 | 121.8° | 120.0° |
| C22 | C23 | C25 | 119.4° | 120.0° |
| C22 | C23 | H6 | 120.3° | 120.0° |
| C22 | C31 | C29 | 120.5° | 120.0° |
| C22 | C31 | H12 | 119.7° | 120.0° |
| C23 | C25 | C27 | 118.5° | 120.0° |
| C25 | C23 | H6 | 120.3° | 120.0° |
| C23 | C25 | H7 | 120.7° | 120.0° |
| C31 | C29 | C27 | 119.4° | 120.0° |
| C31 | C29 | H9 | 120.3° | 119.9° |
| C29 | C31 | H12 | 119.7° | 120.1° |
| C25 | C27 | C29 | 120.1° | 120.0° |
| C27 | C25 | H7 | 120.8° | 120.0° |
| C25 | C27 | H8 | 120.0° | 120.0° |
| C29 | C27 | H8 | 120.0° | 120.0° |
| C27 | C29 | H9 | 120.4° | 120.1° |
| H4 | C19 | H5 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C39 | C37 | C6 | H14 | 180.0° | 179.3° |
| C37 | C39 | C2 | H15 | 180.0° | 179.4° |
| C39 | C37 | C6 | N7 | 179.8° | 179.7° |
| C39 | C37 | C6 | C5 | 1.9° | 0.3° |
| C37 | C39 | C2 | F1 | 179.1° | 179.7° |
| C37 | C39 | C2 | C3 | 1.2° | 0.6° |
| C6 | C37 | C39 | C2 | 2.8° | 0.6° |
| C37 | C6 | N7 | C5 | 178.5° | 180.0° |
| C37 | C6 | N7 | C9 | 179.3° | 179.9° |
| C37 | C6 | C5 | C3 | 0.8° | 0.0° |
| C37 | C6 | C5 | C10 | 177.4° | 179.9° |
| C37 | C6 | N7 | H10 | 0.7° | 0.0° |
| C6 | C37 | C39 | H15 | 177.1° | 179.9° |
| C39 | C2 | F1 | C3 | 179.7° | 179.7° |
| C39 | C2 | C3 | C5 | 1.5° | 0.2° |
| C39 | C2 | C3 | H1 | 178.5° | 179.7° |
| C2 | C39 | C37 | H14 | 177.1° | 179.9° |
| C6 | N7 | C9 | H10 | 180.0° | 179.9° |
| N7 | C6 | C5 | C3 | 177.7° | 180.0° |
| N7 | C6 | C5 | C10 | 1.2° | 0.1° |
| C6 | N7 | C9 | C33 | 179.5° | 180.0° |
| C6 | N7 | C9 | C10 | 4.9° | 0.0° |
| N7 | C6 | C37 | H14 | 0.2° | 0.4° |
| C5 | C6 | N7 | C9 | 2.2° | 0.0° |
| C6 | C5 | C3 | C2 | 2.5° | 0.1° |
| C6 | C5 | C3 | C10 | 175.2° | 179.9° |
| C6 | C5 | C10 | C9 | 4.1° | 0.0° |
| C6 | C5 | C10 | N11 | 179.5° | 180.0° |
| C6 | C5 | C3 | H1 | 177.5° | 180.0° |
| C5 | C6 | N7 | H10 | 177.8° | 180.0° |
| C5 | C6 | C37 | H14 | 178.1° | 179.6° |
| N7 | C9 | C33 | O35 | 19.9° | 171.7° |
| N7 | C9 | C10 | C5 | 5.6° | 0.0° |
| N7 | C9 | C33 | C10 | 173.7° | 179.9° |
| N7 | C9 | C33 | O34 | 158.3° | 8.4° |
| N7 | C9 | C10 | N11 | 178.1° | 180.0° |
| F1 | C2 | C3 | C5 | 178.2° | 179.9° |
| F1 | C2 | C3 | H1 | 1.8° | 0.0° |
| F1 | C2 | C39 | H15 | 0.9° | 0.3° |
| C2 | C3 | C5 | H1 | 180.0° | 179.9° |
| C2 | C3 | C5 | C10 | 177.7° | 180.0° |
| C3 | C2 | C39 | H15 | 178.8° | 180.0° |
| O35 | C33 | C9 | O34 | 178.2° | 180.0° |
| O35 | C33 | C9 | C10 | 166.4° | 8.3° |
| O35 | C33 | O34 | H13 | 0.0° | 0.0° |
| C3 | C5 | C10 | C9 | 179.9° | 179.9° |
| C3 | C5 | C10 | N11 | 3.7° | 0.1° |
| C5 | C10 | C9 | C33 | 180.0° | 179.9° |
| C5 | C10 | C9 | N11 | 176.3° | 179.9° |
| C5 | C10 | N11 | C13 | 57.1° | 61.2° |
| C10 | C5 | C3 | H1 | 2.3° | 0.1° |
| C5 | C10 | N11 | H11 | 122.9° | 118.8° |
| C33 | C9 | C10 | N11 | 3.6° | 0.0° |
| C33 | C9 | N7 | H10 | 0.5° | 0.1° |
| C9 | C33 | O34 | H13 | 178.1° | 180.0° |
| C10 | C9 | C33 | O34 | 15.4° | 171.7° |
| C9 | C10 | N11 | C13 | 118.6° | 118.8° |
| C10 | C9 | N7 | H10 | 175.1° | 180.0° |
| C9 | C10 | N11 | H11 | 61.4° | 61.3° |
| C10 | N11 | C13 | H11 | 180.0° | 180.0° |
| C10 | N11 | C13 | O14 | 2.4° | 6.7° |
| C10 | N11 | C13 | C15 | 179.8° | 173.3° |
| N11 | C13 | O14 | C15 | 177.9° | 180.0° |
| N11 | C13 | C15 | C19 | 152.5° | 111.4° |
| N11 | C13 | C15 | C17 | 140.6° | 180.0° |
| N11 | C13 | C15 | H2 | 16.9° | 34.2° |
| O14 | C13 | C15 | C19 | 29.8° | 68.6° |
| O14 | C13 | C15 | C17 | 37.1° | 0.0° |
| O14 | C13 | C15 | H2 | 165.4° | 145.8° |
| O14 | C13 | N11 | H11 | 177.6° | 173.3° |
| C13 | C15 | C19 | C17 | 115.5° | 107.5° |
| C13 | C15 | C19 | H2 | 136.5° | 145.0° |
| C13 | C15 | C17 | H2 | 157.4° | 145.1° |
| C13 | C15 | C17 | C22 | 141.7° | 145.0° |
| C13 | C15 | C17 | H3 | 8.2° | 0.1° |
| C13 | C15 | C19 | H4 | 136.1° | 145.0° |
| C13 | C15 | C19 | H5 | 7.0° | 0.0° |
| C15 | C13 | N11 | H11 | 0.2° | 6.7° |
| C19 | C15 | C17 | H2 | 104.5° | 107.5° |
| C15 | C19 | C17 | H4 | 108.5° | 107.5° |
| C15 | C19 | C17 | H5 | 108.5° | 107.5° |
| C19 | C15 | C17 | C22 | 120.3° | 107.6° |
| C19 | C15 | C17 | H3 | 106.3° | 107.5° |
| C15 | C19 | H4 | H5 | 146.7° | 145.7° |
| C15 | C17 | C22 | H3 | 134.3° | 145.6° |
| C15 | C17 | C22 | C23 | 119.5° | 120.0° |
| C15 | C17 | C22 | C31 | 59.2° | 59.8° |
| C19 | C17 | C22 | H3 | 152.2° | 145.8° |
| C19 | C17 | C22 | C23 | 167.0° | 171.4° |
| C19 | C17 | C22 | C31 | 14.4° | 8.8° |
| C17 | C19 | H4 | H5 | 146.6° | 145.7° |
| C17 | C22 | C23 | C31 | 178.7° | 179.8° |
| C17 | C22 | C23 | C25 | 178.1° | 180.0° |
| C17 | C22 | C31 | C29 | 179.2° | 179.8° |
| C22 | C17 | C15 | H2 | 15.8° | 0.1° |
| C22 | C17 | C19 | H4 | 8.2° | 0.0° |
| C22 | C17 | C19 | H5 | 151.2° | 145.0° |
| C17 | C22 | C23 | H6 | 1.9° | 0.0° |
| C17 | C22 | C31 | H12 | 0.8° | 0.1° |
| C22 | C23 | C25 | H6 | 180.0° | 180.0° |
| C23 | C22 | C31 | C29 | 0.6° | 0.4° |
| C22 | C23 | C25 | C27 | 6.0° | NaN° |
| C23 | C22 | C17 | H3 | 14.8° | 25.6° |
| C22 | C23 | C25 | H7 | 174.0° | 180.0° |
| C23 | C22 | C31 | H12 | 179.4° | 179.7° |
| C31 | C22 | C23 | C25 | 3.2° | 0.2° |
| C22 | C31 | C29 | H12 | 180.0° | 179.8° |
| C22 | C31 | C29 | C27 | 1.1° | 0.4° |
| C31 | C22 | C17 | H3 | 166.5° | 154.6° |
| C31 | C22 | C23 | H6 | 176.8° | 179.8° |
| C22 | C31 | C29 | H9 | 178.9° | 179.7° |
| C23 | C25 | C27 | H7 | 180.0° | 180.0° |
| C23 | C25 | C27 | C29 | 6.5° | 0.0° |
| C23 | C25 | C27 | H8 | 173.5° | 179.9° |
| C31 | C29 | C27 | C25 | 4.1° | 0.2° |
| C31 | C29 | C27 | H9 | 180.0° | 179.9° |
| C31 | C29 | C27 | H8 | 175.9° | 179.9° |
| C25 | C27 | C29 | H8 | 180.0° | 179.9° |
| C27 | C25 | C23 | H6 | 174.0° | 180.0° |
| C25 | C27 | C29 | H9 | 175.9° | 179.9° |
| C29 | C27 | C25 | H7 | 173.5° | 180.0° |
| C27 | C29 | C31 | H12 | 178.9° | 179.7° |
| H2 | C15 | C17 | H3 | 149.2° | 145.0° |
| H2 | C15 | C19 | H4 | 0.4° | 0.0° |
| H2 | C15 | C19 | H5 | 143.5° | 145.0° |
| H3 | C17 | C19 | H4 | 143.8° | 145.1° |
| H3 | C17 | C19 | H5 | 0.8° | 0.1° |
| H6 | C23 | C25 | H7 | 6.0° | 0.0° |
| H7 | C25 | C27 | H8 | 6.5° | 0.1° |
| H8 | C27 | C29 | H9 | 4.1° | 0.0° |
| H9 | C29 | C31 | H12 | 1.1° | 0.1° |
| H14 | C37 | C39 | H15 | 2.9° | 0.6° |
