J73
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O42 | C41 | sing | 1.43Å | 1.32Å | |
| C41 | C39 | sing | 1.51Å | 1.50Å | |
| C39 | N38 | sing | 1.34Å | 1.36Å | Aromatic |
| C39 | C40 | doub | 1.35Å | 1.41Å | Aromatic |
| N38 | N37 | doub | 1.29Å | 1.41Å | Aromatic |
| N37 | N36 | sing | 1.29Å | 1.38Å | Aromatic |
| C40 | N36 | sing | 1.35Å | 1.37Å | Aromatic |
| N36 | C35 | sing | 1.46Å | 1.46Å | |
| C35 | C34 | sing | 1.53Å | 1.52Å | |
| C34 | C16 | sing | 1.51Å | 1.48Å | |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| C13 | O1 | sing | 1.36Å | 1.37Å | |
| C14 | C15 | sing | 1.38Å | 1.35Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O5 | sing | 1.43Å | 1.41Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.41Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | O6 | sing | 1.43Å | 1.37Å | |
| O42 | H42 | sing | 0.97Å | 0.95Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HB | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HC | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O42 | C41 | C39 | 118.8° | 109.5° |
| C41 | O42 | H42 | 109.5° | 114.0° |
| O42 | C41 | H411 | 107.1° | 109.4° |
| O42 | C41 | H412 | 107.1° | 109.4° |
| C41 | C39 | N38 | 126.5° | 126.7° |
| C41 | C39 | C40 | 126.6° | 126.8° |
| C39 | C41 | H411 | 107.1° | 109.5° |
| C39 | C41 | H412 | 107.1° | 109.5° |
| N38 | C39 | C40 | 106.9° | 106.5° |
| C39 | N38 | N37 | 108.5° | 108.9° |
| C39 | C40 | N36 | 109.0° | 106.1° |
| C39 | C40 | H40 | 125.5° | 126.9° |
| N38 | N37 | N36 | 108.0° | 110.2° |
| N37 | N36 | C40 | 107.7° | 108.3° |
| N37 | N36 | C35 | 126.7° | 125.9° |
| C40 | N36 | C35 | 125.6° | 125.8° |
| N36 | C40 | H40 | 125.5° | 127.0° |
| N36 | C35 | C34 | 117.4° | 109.5° |
| N36 | C35 | H351 | 107.4° | 109.5° |
| N36 | C35 | H352 | 107.5° | 109.5° |
| C35 | C34 | C16 | 116.1° | 109.5° |
| C34 | C35 | H351 | 107.5° | 109.4° |
| C34 | C35 | H352 | 107.4° | 109.5° |
| C35 | C34 | H341 | 107.8° | 109.5° |
| C35 | C34 | H342 | 107.8° | 109.5° |
| C34 | C16 | C17 | 122.3° | 120.0° |
| C34 | C16 | C15 | 118.2° | 120.0° |
| C16 | C34 | H341 | 107.8° | 109.5° |
| C16 | C34 | H342 | 107.8° | 109.5° |
| C17 | C16 | C15 | 119.4° | 120.1° |
| C16 | C17 | C18 | 120.9° | 120.1° |
| C16 | C17 | H17 | 119.5° | 119.9° |
| C16 | C15 | C14 | 119.8° | 120.1° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C17 | C18 | C13 | 119.6° | 119.9° |
| C18 | C17 | H17 | 119.5° | 120.0° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C18 | C13 | C14 | 118.6° | 119.9° |
| C18 | C13 | O1 | 123.6° | 120.1° |
| C13 | C18 | H18 | 120.2° | 120.0° |
| C14 | C13 | O1 | 117.6° | 120.1° |
| C13 | C14 | C15 | 121.6° | 120.0° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C13 | O1 | C1 | 121.6° | 117.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C15 | C14 | H14 | 119.2° | 120.0° |
| O1 | C1 | C2 | 102.2° | 109.5° |
| O1 | C1 | O5 | 114.0° | 109.5° |
| O1 | C1 | H1 | 109.0° | 109.4° |
| C2 | C1 | O5 | 113.9° | 109.5° |
| C1 | C2 | O2 | 104.0° | 109.5° |
| C1 | C2 | C3 | 110.4° | 109.1° |
| C2 | C1 | H1 | 108.0° | 109.5° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| C1 | O5 | C5 | 113.3° | 114.1° |
| O5 | C1 | H1 | 109.4° | 109.5° |
| O2 | C2 | C3 | 112.1° | 109.5° |
| O2 | C2 | H2 | 110.8° | 109.6° |
| C2 | O2 | HA | 109.5° | 114.0° |
| C2 | C3 | O3 | 112.0° | 109.5° |
| C2 | C3 | C4 | 112.1° | 109.1° |
| C3 | C2 | H2 | 109.8° | 109.6° |
| C2 | C3 | H3 | 106.5° | 109.6° |
| O3 | C3 | C4 | 111.1° | 109.5° |
| O3 | C3 | H3 | 107.2° | 109.5° |
| C3 | O3 | HB | 109.5° | 114.0° |
| C3 | C4 | O4 | 110.3° | 109.6° |
| C3 | C4 | C5 | 112.0° | 109.1° |
| C4 | C3 | H3 | 107.6° | 109.6° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| O4 | C4 | C5 | 110.2° | 109.5° |
| O4 | C4 | H4 | 108.5° | 109.5° |
| C4 | O4 | HC | 109.5° | 114.0° |
| C4 | C5 | O5 | 112.4° | 109.4° |
| C4 | C5 | C6 | 113.0° | 109.5° |
| C5 | C4 | H4 | 107.3° | 109.5° |
| C4 | C5 | H5 | 107.5° | 109.4° |
| O5 | C5 | C6 | 108.3° | 109.5° |
| O5 | C5 | H5 | 107.8° | 109.5° |
| C5 | C6 | O6 | 116.8° | 109.4° |
| C6 | C5 | H5 | 107.6° | 109.5° |
| C5 | C6 | H61C | 107.6° | 109.5° |
| C5 | C6 | H62C | 107.6° | 109.5° |
| O6 | C6 | H61C | 107.6° | 109.4° |
| O6 | C6 | H62C | 107.6° | 109.5° |
| C6 | O6 | H6 | 109.5° | 114.0° |
| H411 | C41 | H412 | 109.4° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H341 | C34 | H342 | 109.5° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O42 | C41 | C39 | H411 | 121.3° | 120.0° |
| O42 | C41 | C39 | H412 | 121.3° | 120.0° |
| O42 | C41 | C39 | N38 | 69.7° | 180.0° |
| O42 | C41 | C39 | C40 | 110.1° | 0.3° |
| O42 | C41 | H411 | H412 | 115.8° | 119.9° |
| C41 | C39 | N38 | C40 | 179.9° | 179.7° |
| C41 | C39 | N38 | N37 | 179.9° | 180.0° |
| C41 | C39 | C40 | N36 | 180.0° | 179.9° |
| C39 | C41 | O42 | H42 | 180.0° | 180.0° |
| C39 | C41 | H411 | H412 | 115.8° | 120.1° |
| C41 | C39 | C40 | H40 | 0.0° | 0.0° |
| C39 | N38 | N37 | N36 | 0.2° | 0.1° |
| N38 | C39 | C40 | N36 | 0.2° | 0.4° |
| N38 | C39 | C41 | H411 | 169.0° | 60.0° |
| N38 | C39 | C41 | H412 | 51.7° | 60.0° |
| N38 | C39 | C40 | H40 | 179.8° | 179.7° |
| C40 | C39 | N38 | N37 | 0.2° | 0.3° |
| C39 | C40 | N36 | N37 | 0.0° | 0.3° |
| C39 | C40 | N36 | H40 | 180.0° | 179.9° |
| C39 | C40 | N36 | C35 | 179.6° | 179.8° |
| C40 | C39 | C41 | H411 | 11.2° | 120.3° |
| C40 | C39 | C41 | H412 | 128.5° | 119.7° |
| N38 | N37 | N36 | C40 | 0.1° | 0.1° |
| N38 | N37 | N36 | C35 | 179.5° | 180.0° |
| N37 | N36 | C40 | C35 | 179.6° | 179.8° |
| N37 | N36 | C35 | C34 | 166.8° | 54.9° |
| N37 | N36 | C40 | H40 | 179.9° | 179.8° |
| N37 | N36 | C35 | H351 | 72.1° | 65.1° |
| N37 | N36 | C35 | H352 | 45.6° | 174.9° |
| C40 | N36 | C35 | C34 | 12.8° | 125.3° |
| C40 | N36 | C35 | H351 | 108.4° | 114.8° |
| C40 | N36 | C35 | H352 | 133.9° | 5.2° |
| N36 | C35 | C34 | H351 | 121.1° | 120.0° |
| N36 | C35 | C34 | H352 | 121.2° | 120.1° |
| N36 | C35 | C34 | C16 | 112.9° | 180.0° |
| C35 | N36 | C40 | H40 | 0.3° | 0.1° |
| N36 | C35 | H351 | H352 | 116.4° | 120.1° |
| N36 | C35 | C34 | H341 | 126.1° | 60.0° |
| N36 | C35 | C34 | H342 | 8.1° | 59.9° |
| C35 | C34 | C16 | H341 | 121.0° | 120.0° |
| C35 | C34 | C16 | H342 | 121.0° | 120.0° |
| C35 | C34 | C16 | C17 | 167.9° | 90.0° |
| C35 | C34 | C16 | C15 | 11.4° | 90.3° |
| C34 | C35 | H351 | H352 | 116.4° | 120.0° |
| C35 | C34 | H341 | H342 | 117.0° | 120.0° |
| C34 | C16 | C17 | C15 | 179.3° | 179.7° |
| C34 | C16 | C17 | C18 | 179.8° | 180.0° |
| C34 | C16 | C15 | C14 | 179.7° | 179.7° |
| C16 | C34 | C35 | H351 | 8.2° | 60.0° |
| C16 | C34 | C35 | H352 | 125.9° | 60.0° |
| C16 | C34 | H341 | H342 | 117.0° | 120.0° |
| C34 | C16 | C17 | H17 | 0.1° | 0.0° |
| C34 | C16 | C15 | H15 | 0.3° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.5° | 0.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.6° |
| C17 | C16 | C34 | H341 | 46.9° | 30.0° |
| C17 | C16 | C34 | H342 | 71.1° | 150.0° |
| C17 | C16 | C15 | H15 | 179.5° | 179.7° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 0.9° | 0.3° |
| C16 | C15 | C14 | C13 | 1.4° | 0.6° |
| C16 | C15 | C14 | H15 | 180.0° | 179.7° |
| C15 | C16 | C34 | H341 | 132.3° | 149.7° |
| C15 | C16 | C34 | H342 | 109.6° | 29.7° |
| C15 | C16 | C17 | H17 | 179.1° | 179.7° |
| C16 | C15 | C14 | H14 | 178.7° | 179.7° |
| C17 | C18 | C13 | H18 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 2.2° | 0.0° |
| C17 | C18 | C13 | O1 | 177.1° | 180.0° |
| C18 | C13 | C14 | O1 | 175.2° | 180.0° |
| C18 | C13 | C14 | C15 | 2.7° | 0.3° |
| C18 | C13 | O1 | C1 | 69.1° | 180.0° |
| C13 | C18 | C17 | H17 | 179.5° | 180.0° |
| C18 | C13 | C14 | H14 | 177.3° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C14 | C13 | O1 | C1 | 115.9° | 0.0° |
| C13 | C14 | C15 | H15 | 178.6° | 179.7° |
| C14 | C13 | C18 | H18 | 177.8° | 180.0° |
| O1 | C13 | C14 | C15 | 177.9° | 179.7° |
| C13 | O1 | C1 | C2 | 173.6° | 170.0° |
| C13 | O1 | C1 | O5 | 50.3° | 70.0° |
| O1 | C13 | C18 | H18 | 2.9° | 0.0° |
| O1 | C13 | C14 | H14 | 2.1° | 0.0° |
| C13 | O1 | C1 | H1 | 72.3° | 50.0° |
| O1 | C1 | C2 | O5 | 123.4° | 120.0° |
| O1 | C1 | C2 | H1 | 114.8° | 120.0° |
| O1 | C1 | O5 | H1 | 122.3° | 120.0° |
| O1 | C1 | C2 | O2 | 167.0° | 177.7° |
| O1 | C1 | C2 | C3 | 72.6° | 62.4° |
| O1 | C1 | O5 | C5 | 66.9° | 58.9° |
| O1 | C1 | C2 | H2 | 48.5° | 57.5° |
| C2 | C1 | O5 | H1 | 120.9° | 120.0° |
| C1 | C2 | O2 | C3 | 119.3° | 119.6° |
| C1 | C2 | O2 | H2 | 117.7° | 120.1° |
| C1 | C2 | C3 | H2 | 121.0° | 119.9° |
| C1 | C2 | C3 | O3 | 179.3° | 176.8° |
| C1 | C2 | C3 | C4 | 53.6° | 57.0° |
| C2 | C1 | O5 | C5 | 49.8° | 61.2° |
| C1 | C2 | O2 | HA | 180.0° | 60.0° |
| C1 | C2 | C3 | H3 | 63.9° | 63.0° |
| O5 | C1 | C2 | O2 | 69.6° | 62.3° |
| O5 | C1 | C2 | C3 | 50.8° | 57.6° |
| C1 | O5 | C5 | C4 | 49.9° | 61.1° |
| C1 | O5 | C5 | C6 | 175.5° | 178.9° |
| O5 | C1 | C2 | H2 | 171.9° | 177.6° |
| C1 | O5 | C5 | H5 | 68.4° | 58.8° |
| O2 | C2 | C3 | H2 | 123.6° | 120.2° |
| O2 | C2 | C3 | O3 | 63.9° | 57.0° |
| O2 | C2 | C3 | C4 | 61.8° | 62.9° |
| O2 | C2 | C1 | H1 | 52.2° | 57.7° |
| O2 | C2 | C3 | H3 | 179.3° | 177.1° |
| C2 | C3 | O3 | C4 | 126.2° | 119.6° |
| C2 | C3 | O3 | H3 | 116.5° | 120.1° |
| C2 | C3 | C4 | H3 | 116.8° | 120.0° |
| C2 | C3 | C4 | O4 | 178.4° | 176.9° |
| C2 | C3 | C4 | C5 | 55.4° | 57.0° |
| C3 | C2 | C1 | H1 | 172.6° | 177.6° |
| C3 | C2 | O2 | HA | 60.7° | 179.6° |
| C2 | C3 | O3 | HB | 180.0° | 60.0° |
| C2 | C3 | C4 | H4 | 62.9° | 62.9° |
| O3 | C3 | C4 | H3 | 117.0° | 120.2° |
| O3 | C3 | C4 | O4 | 55.4° | 63.3° |
| O3 | C3 | C4 | C5 | 178.5° | 176.8° |
| O3 | C3 | C2 | H2 | 59.7° | 63.2° |
| O3 | C3 | C4 | H4 | 63.3° | 56.9° |
| C3 | C4 | O4 | C5 | 124.1° | 119.7° |
| C3 | C4 | O4 | H4 | 118.7° | 120.2° |
| C3 | C4 | C5 | H4 | 118.9° | 119.9° |
| C3 | C4 | C5 | O5 | 53.0° | 57.6° |
| C3 | C4 | C5 | C6 | 175.9° | 177.6° |
| C4 | C3 | C2 | H2 | 174.6° | 176.9° |
| C4 | C3 | O3 | HB | 53.8° | 179.6° |
| C3 | C4 | O4 | HC | 180.0° | 60.0° |
| C3 | C4 | C5 | H5 | 65.5° | 62.4° |
| O4 | C4 | C5 | H4 | 118.0° | 120.2° |
| O4 | C4 | C5 | O5 | 176.1° | 177.5° |
| O4 | C4 | C5 | C6 | 61.0° | 62.5° |
| O4 | C4 | C3 | H3 | 61.6° | 56.9° |
| O4 | C4 | C5 | H5 | 57.6° | 57.6° |
| C4 | C5 | O5 | C6 | 125.6° | 120.0° |
| C4 | C5 | O5 | H5 | 118.3° | 119.9° |
| C4 | C5 | C6 | H5 | 118.5° | 120.0° |
| C4 | C5 | C6 | O6 | 57.5° | 175.0° |
| C5 | C4 | C3 | H3 | 61.5° | 63.0° |
| C5 | C4 | O4 | HC | 55.9° | 179.7° |
| C4 | C5 | C6 | H61C | 178.6° | 55.0° |
| C4 | C5 | C6 | H62C | 63.6° | 65.1° |
| O5 | C5 | C6 | H5 | 116.3° | 120.0° |
| O5 | C5 | C6 | O6 | 67.7° | 65.1° |
| C5 | O5 | C1 | H1 | 170.7° | 178.8° |
| O5 | C5 | C4 | H4 | 66.0° | 62.3° |
| O5 | C5 | C6 | H61C | 53.4° | 175.0° |
| O5 | C5 | C6 | H62C | 171.2° | 54.9° |
| C5 | C6 | O6 | H61C | 121.1° | 120.0° |
| C5 | C6 | O6 | H62C | 121.1° | 120.0° |
| C6 | C5 | C4 | H4 | 57.0° | 57.7° |
| C5 | C6 | H61C | H62C | 116.7° | 120.1° |
| C5 | C6 | O6 | H6 | 180.0° | 180.0° |
| O6 | C6 | C5 | H5 | 176.0° | 55.0° |
| O6 | C6 | H61C | H62C | 116.7° | 120.0° |
| H42 | O42 | C41 | H411 | 58.7° | 60.0° |
| H42 | O42 | C41 | H412 | 58.7° | 60.0° |
| H351 | C35 | C34 | H341 | 112.7° | 180.0° |
| H351 | C35 | C34 | H342 | 129.2° | 60.1° |
| H352 | C35 | C34 | H341 | 5.0° | 60.1° |
| H352 | C35 | C34 | H342 | 113.1° | 180.0° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
| H15 | C15 | C14 | H14 | 1.3° | 0.0° |
| H1 | C1 | C2 | H2 | 66.3° | 62.4° |
| H2 | C2 | O2 | HA | 62.3° | 60.1° |
| H2 | C2 | C3 | H3 | 57.1° | 56.9° |
| H3 | C3 | O3 | HB | 63.5° | 60.2° |
| H3 | C3 | C4 | H4 | 179.7° | 177.1° |
| H4 | C4 | O4 | HC | 61.4° | 60.2° |
| H4 | C4 | C5 | H5 | 175.6° | 177.7° |
| H5 | C5 | C6 | H61C | 62.9° | 65.0° |
| H5 | C5 | C6 | H62C | 55.0° | 174.9° |
| H61C | C6 | O6 | H6 | 58.9° | 60.0° |
| H62C | C6 | O6 | H6 | 58.9° | 60.0° |
