476
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C17 | sing | 1.51Å | 1.52Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C7 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| O14 | P9 | doub | 1.48Å | 1.51Å | |
| C8 | P9 | sing | 1.82Å | 1.83Å | |
| C8 | P10 | sing | 1.82Å | 1.84Å | |
| O11 | P10 | doub | 1.48Å | 1.52Å | |
| P9 | O16 | sing | 1.61Å | 1.52Å | |
| P9 | O15 | sing | 1.61Å | 1.51Å | |
| P10 | O12 | sing | 1.61Å | 1.51Å | |
| P10 | O13 | sing | 1.61Å | 1.51Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| O12 | H2 | sing | 0.97Å | 0.95Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| O15 | H4 | sing | 0.97Å | 0.95Å | |
| O16 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 111.6° | 109.5° |
| C20 | C19 | H16 | 109.0° | 109.5° |
| C20 | C19 | H17 | 109.0° | 109.5° |
| C19 | C20 | H18 | 109.5° | 109.5° |
| C19 | C20 | H19 | 109.5° | 109.4° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C18 | C17 | 108.8° | 109.5° |
| C19 | C18 | H14 | 109.6° | 109.5° |
| C19 | C18 | H15 | 109.6° | 109.5° |
| C18 | C19 | H16 | 108.9° | 109.5° |
| C18 | C19 | H17 | 108.9° | 109.5° |
| C18 | C17 | C6 | 116.9° | 109.5° |
| C18 | C17 | H12 | 107.6° | 109.5° |
| C18 | C17 | H13 | 107.6° | 109.4° |
| C17 | C18 | H14 | 109.6° | 109.5° |
| C17 | C18 | H15 | 109.6° | 109.5° |
| C4 | C5 | C6 | 119.1° | 118.5° |
| C5 | C4 | C3 | 119.4° | 119.1° |
| C4 | C5 | H9 | 120.5° | 120.8° |
| C5 | C4 | H10 | 120.3° | 120.5° |
| C5 | C6 | C17 | 125.8° | 120.5° |
| C5 | C6 | C1 | 118.3° | 119.1° |
| C6 | C5 | H9 | 120.4° | 120.8° |
| C4 | C3 | N2 | 120.1° | 120.8° |
| C3 | C4 | H10 | 120.3° | 120.4° |
| C4 | C3 | H11 | 120.0° | 119.6° |
| C17 | C6 | C1 | 115.8° | 120.4° |
| C6 | C17 | H12 | 107.5° | 109.5° |
| C6 | C17 | H13 | 107.6° | 109.5° |
| C6 | C1 | N2 | 122.5° | 120.8° |
| C6 | C1 | H8 | 118.7° | 119.7° |
| C3 | N2 | C1 | 120.5° | 121.7° |
| C3 | N2 | C7 | 124.1° | 119.1° |
| N2 | C3 | H11 | 119.9° | 119.6° |
| C1 | N2 | C7 | 115.4° | 119.1° |
| N2 | C1 | H8 | 118.8° | 119.6° |
| N2 | C7 | C8 | 117.9° | 109.5° |
| N2 | C7 | H6 | 107.3° | 109.5° |
| N2 | C7 | H7 | 107.3° | 109.5° |
| C7 | C8 | P9 | 112.7° | 109.5° |
| C7 | C8 | P10 | 105.2° | 109.5° |
| C7 | C8 | H3 | 110.0° | 109.5° |
| C8 | C7 | H6 | 107.3° | 109.4° |
| C8 | C7 | H7 | 107.3° | 109.4° |
| O14 | P9 | C8 | 106.3° | 109.5° |
| O14 | P9 | O16 | 110.7° | 109.4° |
| O14 | P9 | O15 | 112.7° | 109.4° |
| P9 | C8 | P10 | 115.4° | 109.4° |
| C8 | P9 | O16 | 105.1° | 109.5° |
| C8 | P9 | O15 | 108.8° | 109.5° |
| P9 | C8 | H3 | 106.7° | 109.5° |
| C8 | P10 | O11 | 103.2° | 109.5° |
| C8 | P10 | O12 | 107.3° | 109.5° |
| C8 | P10 | O13 | 105.9° | 109.5° |
| P10 | C8 | H3 | 106.6° | 109.4° |
| O11 | P10 | O12 | 112.5° | 109.5° |
| O11 | P10 | O13 | 112.9° | 109.4° |
| O16 | P9 | O15 | 112.8° | 109.5° |
| P9 | O16 | H5 | 109.5° | 114.0° |
| P9 | O15 | H4 | 109.5° | 114.0° |
| O12 | P10 | O13 | 114.0° | 109.5° |
| P10 | O12 | H2 | 109.5° | 114.0° |
| P10 | O13 | H1 | 109.5° | 114.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H18 | C20 | H20 | 109.5° | 109.4° |
| H19 | C20 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H16 | 120.3° | 120.0° |
| C20 | C19 | C18 | H17 | 120.3° | 120.0° |
| C20 | C19 | C18 | C17 | 174.6° | 180.0° |
| C20 | C19 | C18 | H14 | 54.7° | 60.0° |
| C20 | C19 | C18 | H15 | 65.5° | 60.0° |
| C20 | C19 | H16 | H17 | 119.1° | 120.0° |
| C19 | C20 | H18 | H19 | 120.0° | 120.0° |
| C19 | C20 | H18 | H20 | 120.0° | 120.0° |
| C19 | C20 | H19 | H20 | 120.0° | 120.0° |
| C19 | C18 | C17 | H14 | 119.9° | 120.0° |
| C19 | C18 | C17 | H15 | 119.9° | 120.0° |
| C19 | C18 | C17 | C6 | 174.3° | 180.0° |
| C19 | C18 | C17 | H12 | 64.6° | 60.0° |
| C19 | C18 | C17 | H13 | 53.3° | 60.0° |
| C19 | C18 | H14 | H15 | 120.3° | 120.0° |
| C18 | C19 | H16 | H17 | 119.0° | 120.0° |
| C18 | C19 | C20 | H18 | 180.0° | 60.0° |
| C18 | C19 | C20 | H19 | 60.0° | 60.0° |
| C18 | C19 | C20 | H20 | 60.0° | 180.0° |
| C18 | C17 | C6 | C5 | 8.7° | 90.0° |
| C18 | C17 | C6 | H12 | 121.1° | 120.0° |
| C18 | C17 | C6 | H13 | 121.1° | 120.0° |
| C18 | C17 | C6 | C1 | 171.9° | 90.0° |
| C18 | C17 | H12 | H13 | 116.7° | 120.0° |
| C17 | C18 | H14 | H15 | 120.3° | 120.0° |
| C17 | C18 | C19 | H16 | 65.1° | 60.0° |
| C17 | C18 | C19 | H17 | 54.3° | 60.0° |
| C4 | C5 | C6 | H9 | 180.0° | 179.7° |
| C5 | C4 | C3 | H10 | 180.0° | 179.7° |
| C4 | C5 | C6 | C17 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C5 | C4 | C3 | N2 | 0.8° | 0.5° |
| C5 | C4 | C3 | H11 | 179.2° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C6 | C17 | C1 | 179.5° | 180.0° |
| C5 | C6 | C1 | N2 | 0.5° | 0.0° |
| C5 | C6 | C1 | H8 | 179.5° | 180.0° |
| C6 | C5 | C4 | H10 | 179.9° | 180.0° |
| C5 | C6 | C17 | H12 | 129.7° | 30.0° |
| C5 | C6 | C17 | H13 | 112.4° | 150.0° |
| C4 | C3 | N2 | H11 | 180.0° | 179.6° |
| C4 | C3 | N2 | C1 | 1.5° | 0.5° |
| C4 | C3 | N2 | C7 | 179.5° | 179.8° |
| C3 | C4 | C5 | H9 | 179.9° | 179.9° |
| C17 | C6 | C1 | N2 | 179.0° | 180.0° |
| C17 | C6 | C1 | H8 | 1.0° | 0.0° |
| C17 | C6 | C5 | H9 | 0.3° | 0.3° |
| C6 | C17 | H12 | H13 | 116.6° | 120.0° |
| C6 | C17 | C18 | H14 | 54.4° | 60.0° |
| C6 | C17 | C18 | H15 | 65.8° | 60.0° |
| C6 | C1 | N2 | C3 | 1.4° | 0.3° |
| C6 | C1 | N2 | H8 | 180.0° | 180.0° |
| C6 | C1 | N2 | C7 | 179.6° | 180.0° |
| C1 | C6 | C5 | H9 | 179.8° | 179.7° |
| C1 | C6 | C17 | H12 | 50.8° | 150.0° |
| C1 | C6 | C17 | H13 | 67.0° | 30.0° |
| C3 | N2 | C1 | C7 | 178.1° | 179.7° |
| C3 | N2 | C7 | C8 | 39.3° | 98.2° |
| C3 | N2 | C7 | H6 | 81.9° | 141.9° |
| C3 | N2 | C7 | H7 | 160.5° | 21.8° |
| C3 | N2 | C1 | H8 | 178.6° | 179.8° |
| N2 | C3 | C4 | H10 | 179.2° | 179.8° |
| C1 | N2 | C7 | C8 | 142.6° | 82.1° |
| C1 | N2 | C7 | H6 | 96.2° | 37.9° |
| C1 | N2 | C7 | H7 | 21.4° | 157.9° |
| C1 | N2 | C3 | H11 | 178.4° | 179.9° |
| N2 | C7 | C8 | H6 | 121.2° | 120.0° |
| N2 | C7 | C8 | H7 | 121.2° | 120.0° |
| N2 | C7 | C8 | P9 | 62.3° | 174.1° |
| N2 | C7 | C8 | P10 | 171.0° | 65.9° |
| N2 | C7 | C8 | H3 | 56.5° | 54.0° |
| N2 | C7 | H6 | H7 | 116.2° | 120.1° |
| C7 | N2 | C1 | H8 | 0.4° | 0.0° |
| C7 | N2 | C3 | H11 | 0.5° | 0.2° |
| C7 | C8 | P9 | O14 | 56.7° | 60.6° |
| C7 | C8 | P9 | P10 | 121.0° | 120.0° |
| C7 | C8 | P9 | H3 | 120.8° | 120.1° |
| C7 | C8 | P10 | H3 | 116.8° | 120.0° |
| C7 | C8 | P10 | O11 | 61.2° | 60.0° |
| C7 | C8 | P9 | O16 | 174.1° | 59.4° |
| C7 | C8 | P9 | O15 | 64.9° | 179.4° |
| C7 | C8 | P10 | O12 | 179.7° | 180.0° |
| C7 | C8 | P10 | O13 | 57.6° | 60.0° |
| C8 | C7 | H6 | H7 | 116.2° | 120.0° |
| O14 | P9 | C8 | O16 | 117.4° | 120.0° |
| O14 | P9 | C8 | O15 | 121.6° | 120.0° |
| O14 | P9 | C8 | P10 | 177.6° | 59.4° |
| O14 | P9 | O16 | O15 | 127.3° | 119.9° |
| O14 | P9 | C8 | H3 | 64.1° | 179.3° |
| O14 | P9 | O15 | H4 | 0.0° | 60.0° |
| O14 | P9 | O16 | H5 | 0.0° | 63.0° |
| P9 | C8 | P10 | H3 | 118.3° | 119.9° |
| P9 | C8 | P10 | O11 | 173.9° | 60.1° |
| C8 | P9 | O16 | O15 | 118.4° | 120.0° |
| P9 | C8 | P10 | O12 | 54.8° | 60.0° |
| P9 | C8 | P10 | O13 | 67.3° | 180.0° |
| C8 | P9 | O15 | H4 | 117.6° | 60.0° |
| C8 | P9 | O16 | H5 | 114.3° | 57.0° |
| P9 | C8 | C7 | H6 | 176.5° | 54.1° |
| P9 | C8 | C7 | H7 | 58.9° | 65.9° |
| C8 | P10 | O11 | O12 | 115.4° | 120.0° |
| C8 | P10 | O11 | O13 | 113.8° | 120.0° |
| P10 | C8 | P9 | O16 | 65.0° | 179.4° |
| P10 | C8 | P9 | O15 | 56.0° | 60.6° |
| C8 | P10 | O12 | O13 | 116.9° | 120.0° |
| C8 | P10 | O13 | H1 | 112.2° | 60.0° |
| C8 | P10 | O12 | H2 | 112.9° | 180.0° |
| P10 | C8 | C7 | H6 | 49.8° | 174.1° |
| P10 | C8 | C7 | H7 | 67.7° | 54.1° |
| O11 | P10 | O12 | O13 | 130.2° | 120.0° |
| O11 | P10 | O13 | H1 | 0.0° | 180.0° |
| O11 | P10 | O12 | H2 | 0.0° | 60.0° |
| O11 | P10 | C8 | H3 | 55.6° | 180.0° |
| O16 | P9 | C8 | H3 | 53.3° | 60.7° |
| O16 | P9 | O15 | H4 | 126.2° | 180.0° |
| O15 | P9 | C8 | H3 | 174.3° | 59.3° |
| O15 | P9 | O16 | H5 | 127.3° | 177.0° |
| O12 | P10 | O13 | H1 | 130.0° | 60.0° |
| O12 | P10 | C8 | H3 | 63.5° | 60.0° |
| O13 | P10 | O12 | H2 | 130.2° | 60.0° |
| O13 | P10 | C8 | H3 | 174.4° | 60.0° |
| H3 | C8 | C7 | H6 | 64.7° | 66.0° |
| H3 | C8 | C7 | H7 | 177.7° | 174.0° |
| H9 | C5 | C4 | H10 | 0.1° | 0.3° |
| H10 | C4 | C3 | H11 | 0.8° | 0.2° |
| H12 | C17 | C18 | H14 | 175.5° | NaN° |
| H12 | C17 | C18 | H15 | 55.3° | 60.0° |
| H13 | C17 | C18 | H14 | 66.6° | 60.0° |
| H13 | C17 | C18 | H15 | 173.2° | 180.0° |
| H14 | C18 | C19 | H16 | 175.0° | 180.0° |
| H14 | C18 | C19 | H17 | 65.6° | 60.0° |
| H15 | C18 | C19 | H16 | 54.8° | 60.0° |
| H15 | C18 | C19 | H17 | 174.2° | 180.0° |
| H16 | C19 | C20 | H18 | 59.7° | NaN° |
| H16 | C19 | C20 | H19 | 60.3° | 60.0° |
| H16 | C19 | C20 | H20 | 179.7° | 60.0° |
| H17 | C19 | C20 | H18 | 59.7° | 60.0° |
| H17 | C19 | C20 | H19 | 179.7° | 180.0° |
| H17 | C19 | C20 | H20 | 60.3° | 60.0° |
| H18 | C20 | H19 | H20 | 120.0° | 120.0° |
