LJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N28 | N27 | doub | 1.29Å | 1.47Å | Aromatic |
| N28 | C29 | sing | 1.34Å | 1.44Å | Aromatic |
| N27 | N26 | sing | 1.29Å | 1.46Å | Aromatic |
| C29 | C31 | sing | 1.51Å | 1.54Å | |
| C29 | C30 | doub | 1.35Å | 1.48Å | Aromatic |
| C31 | N32 | sing | 1.47Å | 1.50Å | |
| O35 | C33 | doub | 1.21Å | 1.17Å | |
| N26 | C30 | sing | 1.35Å | 1.43Å | Aromatic |
| N26 | C22 | sing | 1.47Å | 1.42Å | |
| C33 | N32 | sing | 1.35Å | 1.48Å | |
| C33 | C56 | sing | 1.51Å | 1.54Å | |
| O25 | C21 | sing | 1.43Å | 1.42Å | |
| C21 | C22 | sing | 1.54Å | 1.49Å | |
| C21 | C20 | sing | 1.54Å | 1.48Å | |
| C22 | O23 | sing | 1.44Å | 1.46Å | |
| C20 | O24 | sing | 1.43Å | 1.41Å | |
| C20 | C19 | sing | 1.55Å | 1.49Å | |
| O23 | C19 | sing | 1.44Å | 1.42Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| O17 | C18 | sing | 1.43Å | 1.43Å | |
| O17 | P14 | sing | 1.61Å | 1.67Å | |
| O15 | P14 | sing | 1.61Å | 1.51Å | |
| P14 | O16 | doub | 1.48Å | 1.52Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H7 | sing | 1.08Å | 1.08Å | |
| C31 | H8 | sing | 1.09Å | 1.10Å | |
| C31 | H9 | sing | 1.09Å | 1.10Å | |
| C56 | H10 | sing | 1.09Å | 1.10Å | |
| C56 | H11 | sing | 1.09Å | 1.10Å | |
| C56 | H12 | sing | 1.09Å | 1.10Å | |
| N32 | H13 | sing | 0.97Å | 1.00Å | |
| O15 | H14 | sing | 0.97Å | 0.95Å | |
| O24 | H16 | sing | 0.97Å | 0.95Å | |
| O25 | H17 | sing | 0.97Å | 0.95Å | |
| P14 | O1 | sing | 1.61Å | 5.49Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N27 | N28 | C29 | 103.4° | 108.9° |
| N28 | N27 | N26 | 105.5° | 110.2° |
| N28 | C29 | C31 | 120.8° | 126.8° |
| N28 | C29 | C30 | 117.0° | 106.5° |
| N27 | N26 | C30 | 116.3° | 108.3° |
| N27 | N26 | C22 | 120.6° | 125.9° |
| C31 | C29 | C30 | 122.2° | 126.7° |
| C29 | C31 | N32 | 111.0° | 109.5° |
| C29 | C31 | H8 | 109.1° | 109.4° |
| C29 | C31 | H9 | 109.1° | 109.5° |
| C29 | C30 | N26 | 97.9° | 106.1° |
| C29 | C30 | H7 | 131.1° | 126.9° |
| C31 | N32 | C33 | 116.0° | 120.0° |
| N32 | C31 | H8 | 109.1° | 109.4° |
| N32 | C31 | H9 | 109.1° | 109.5° |
| C31 | N32 | H13 | 122.0° | 120.0° |
| O35 | C33 | N32 | 118.3° | 120.0° |
| O35 | C33 | C56 | 117.2° | 120.0° |
| C30 | N26 | C22 | 123.1° | 125.9° |
| N26 | C30 | H7 | 131.1° | 127.0° |
| N26 | C22 | C21 | 106.8° | 110.4° |
| N26 | C22 | O23 | 111.7° | 110.4° |
| N26 | C22 | H6 | 111.3° | 110.4° |
| N32 | C33 | C56 | 124.5° | 120.0° |
| C33 | N32 | H13 | 122.0° | 120.0° |
| C33 | C56 | H10 | 109.5° | 109.4° |
| C33 | C56 | H11 | 109.5° | 109.4° |
| C33 | C56 | H12 | 109.5° | 109.5° |
| O25 | C21 | C22 | 110.3° | 110.5° |
| O25 | C21 | C20 | 108.2° | 110.6° |
| O25 | C21 | H5 | 112.1° | 110.5° |
| C21 | O25 | H17 | 109.5° | 114.0° |
| C22 | C21 | C20 | 103.8° | 104.1° |
| C21 | C22 | O23 | 105.7° | 104.9° |
| C22 | C21 | H5 | 111.0° | 110.5° |
| C21 | C22 | H6 | 110.3° | 110.4° |
| C21 | C20 | O24 | 110.2° | 110.5° |
| C21 | C20 | C19 | 99.9° | 104.1° |
| C21 | C20 | H4 | 111.4° | 110.7° |
| C20 | C21 | H5 | 111.1° | 110.5° |
| C22 | O23 | C19 | 106.5° | 105.2° |
| O23 | C22 | H6 | 110.8° | 110.3° |
| O24 | C20 | C19 | 111.0° | 110.4° |
| O24 | C20 | H4 | 112.5° | 110.4° |
| C20 | O24 | H16 | 109.5° | 114.0° |
| C20 | C19 | O23 | 103.0° | 104.8° |
| C20 | C19 | C18 | 111.1° | 110.4° |
| C20 | C19 | H3 | 109.8° | 110.4° |
| C19 | C20 | H4 | 111.2° | 110.5° |
| O23 | C19 | C18 | 112.5° | 110.3° |
| O23 | C19 | H3 | 110.8° | 110.4° |
| C19 | C18 | O17 | 109.8° | 109.5° |
| C19 | C18 | H1 | 109.4° | 109.4° |
| C19 | C18 | H2 | 109.4° | 109.5° |
| C18 | C19 | H3 | 109.4° | 110.4° |
| C18 | O17 | P14 | 112.7° | 123.0° |
| O17 | C18 | H1 | 109.4° | 109.5° |
| O17 | C18 | H2 | 109.4° | 109.5° |
| O17 | P14 | O15 | 110.3° | 109.5° |
| O17 | P14 | O16 | 107.1° | 109.5° |
| O17 | P14 | O1 | 79.0° | 109.5° |
| O15 | P14 | O16 | 110.1° | 109.5° |
| P14 | O15 | H14 | 109.5° | 114.0° |
| O15 | P14 | O1 | 160.7° | 109.5° |
| O16 | P14 | O1 | 81.7° | 109.4° |
| H1 | C18 | H2 | 109.4° | 109.4° |
| H8 | C31 | H9 | 109.5° | 109.5° |
| H10 | C56 | H11 | 109.5° | 109.5° |
| H10 | C56 | H12 | 109.4° | 109.5° |
| H11 | C56 | H12 | 109.5° | 109.5° |
| P14 | O1 | H15 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N27 | N28 | C29 | C31 | 179.7° | 179.8° |
| N27 | N28 | C29 | C30 | 0.2° | 0.4° |
| N28 | N27 | N26 | C30 | 0.6° | 0.3° |
| N28 | N27 | N26 | C22 | 179.2° | 179.7° |
| C29 | N28 | N27 | N26 | 0.2° | 0.5° |
| N28 | C29 | C31 | C30 | 179.5° | 179.7° |
| N28 | C29 | C31 | N32 | 146.9° | 84.7° |
| N28 | C29 | C30 | N26 | 0.5° | 0.3° |
| N28 | C29 | C30 | H7 | 179.5° | 179.7° |
| N28 | C29 | C31 | H8 | 92.8° | 35.3° |
| N28 | C29 | C31 | H9 | 26.7° | 155.3° |
| N27 | N26 | C30 | C29 | 0.7° | 0.0° |
| N27 | N26 | C30 | C22 | 178.6° | 180.0° |
| N27 | N26 | C22 | C21 | 82.9° | 55.0° |
| N27 | N26 | C22 | O23 | 162.0° | 60.5° |
| N27 | N26 | C22 | H6 | 37.5° | 177.4° |
| N27 | N26 | C30 | H7 | 179.3° | 180.0° |
| C29 | C31 | N32 | H8 | 120.2° | 119.9° |
| C29 | C31 | N32 | H9 | 120.2° | 120.1° |
| C31 | C29 | C30 | N26 | 180.0° | 180.0° |
| C29 | C31 | N32 | C33 | 106.6° | 180.0° |
| C31 | C29 | C30 | H7 | 0.0° | 0.1° |
| C29 | C31 | H8 | H9 | 119.3° | 120.1° |
| C29 | C31 | N32 | H13 | 73.4° | 0.1° |
| C30 | C29 | C31 | N32 | 33.6° | 95.0° |
| C29 | C30 | N26 | H7 | 180.0° | 179.9° |
| C29 | C30 | N26 | C22 | 179.2° | 180.0° |
| C30 | C29 | C31 | H8 | 86.6° | 145.0° |
| C30 | C29 | C31 | H9 | 153.8° | 25.0° |
| C31 | N32 | C33 | O35 | 0.6° | 0.0° |
| C31 | N32 | C33 | H13 | 180.0° | 180.0° |
| C31 | N32 | C33 | C56 | 179.8° | 180.0° |
| N32 | C31 | H8 | H9 | 119.3° | 120.0° |
| O35 | C33 | N32 | C56 | 179.2° | 179.9° |
| O35 | C33 | C56 | H10 | 0.0° | 120.0° |
| O35 | C33 | C56 | H11 | 120.0° | 0.1° |
| O35 | C33 | C56 | H12 | 120.0° | 120.0° |
| O35 | C33 | N32 | H13 | 179.4° | 180.0° |
| C30 | N26 | C22 | C21 | 95.6° | 125.0° |
| C30 | N26 | C22 | O23 | 19.5° | 119.5° |
| C30 | N26 | C22 | H6 | 144.0° | 2.7° |
| N26 | C22 | C21 | O25 | 144.5° | 98.4° |
| N26 | C22 | C21 | O23 | 119.1° | 118.9° |
| N26 | C22 | C21 | H6 | 121.1° | 122.3° |
| N26 | C22 | C21 | C20 | 99.8° | 142.8° |
| N26 | C22 | O23 | H6 | 124.8° | 122.3° |
| N26 | C22 | O23 | C19 | 125.5° | 159.3° |
| N26 | C22 | C21 | H5 | 19.6° | 24.2° |
| C22 | N26 | C30 | H7 | 0.7° | 0.0° |
| C33 | N32 | C31 | H8 | 133.2° | 60.0° |
| C33 | N32 | C31 | H9 | 13.6° | 60.0° |
| N32 | C33 | C56 | H10 | 179.2° | 60.0° |
| N32 | C33 | C56 | H11 | 59.2° | 180.0° |
| N32 | C33 | C56 | H12 | 60.8° | 60.0° |
| C33 | C56 | H10 | H11 | 120.0° | 119.9° |
| C33 | C56 | H10 | H12 | 120.0° | 120.0° |
| C33 | C56 | H11 | H12 | 120.0° | 120.0° |
| C56 | C33 | N32 | H13 | 0.2° | 0.0° |
| O25 | C21 | C22 | C20 | 115.7° | 118.7° |
| O25 | C21 | C22 | H5 | 124.9° | 122.7° |
| O25 | C21 | C20 | H5 | 123.5° | 122.7° |
| O25 | C21 | C22 | O23 | 96.4° | 142.6° |
| O25 | C21 | C20 | O24 | 38.8° | 0.1° |
| O25 | C21 | C20 | C19 | 78.0° | 118.7° |
| O25 | C21 | C20 | H4 | 164.4° | 122.6° |
| O25 | C21 | C22 | H6 | 23.4° | 23.9° |
| C22 | C21 | C20 | H5 | 119.3° | 118.6° |
| C21 | C22 | O23 | H6 | 119.5° | 118.8° |
| C22 | C21 | C20 | O24 | 156.0° | 118.6° |
| C22 | C21 | C20 | C19 | 39.1° | 0.0° |
| C21 | C22 | O23 | C19 | 9.7° | 40.4° |
| C22 | C21 | C20 | H4 | 78.4° | 118.7° |
| C22 | C21 | O25 | H17 | 180.0° | 180.0° |
| C20 | C21 | C22 | O23 | 19.3° | 23.9° |
| C21 | C20 | O24 | C19 | 109.7° | 114.6° |
| C21 | C20 | O24 | H4 | 125.0° | 122.8° |
| C21 | C20 | C19 | H4 | 117.8° | 118.8° |
| C21 | C20 | C19 | O23 | 45.7° | 23.9° |
| C21 | C20 | C19 | C18 | 166.5° | 142.8° |
| C21 | C20 | C19 | H3 | 72.3° | 94.9° |
| C20 | C21 | C22 | H6 | 139.1° | 94.9° |
| C21 | C20 | O24 | H16 | 180.0° | 65.4° |
| C20 | C21 | O25 | H17 | 67.1° | 65.3° |
| C22 | O23 | C19 | C20 | 34.7° | 40.4° |
| C22 | O23 | C19 | C18 | 154.4° | 159.2° |
| C22 | O23 | C19 | H3 | 82.6° | 78.5° |
| O23 | C22 | C21 | H5 | 138.7° | 94.7° |
| O24 | C20 | C19 | H4 | 126.0° | 122.5° |
| O24 | C20 | C19 | O23 | 162.0° | 142.6° |
| O24 | C20 | C19 | C18 | 77.3° | 98.6° |
| O24 | C20 | C19 | H3 | 43.9° | 23.7° |
| O24 | C20 | C21 | H5 | 84.7° | 122.8° |
| C20 | C19 | O23 | C18 | 119.8° | 118.9° |
| C20 | C19 | O23 | H3 | 117.3° | 118.9° |
| C20 | C19 | C18 | H3 | 121.4° | 122.3° |
| C20 | C19 | C18 | O17 | 39.1° | 176.6° |
| C20 | C19 | C18 | H1 | 159.2° | 56.6° |
| C20 | C19 | C18 | H2 | 81.0° | 63.4° |
| C19 | C20 | C21 | H5 | 158.5° | 118.6° |
| C19 | C20 | O24 | H16 | 70.3° | 180.0° |
| O23 | C19 | C18 | H3 | 123.7° | 122.3° |
| O23 | C19 | C18 | O17 | 75.8° | 68.0° |
| O23 | C19 | C18 | H1 | 44.3° | 172.0° |
| O23 | C19 | C18 | H2 | 164.1° | 52.1° |
| O23 | C19 | C20 | H4 | 72.0° | 94.9° |
| C19 | O23 | C22 | H6 | 109.7° | 78.5° |
| C19 | C18 | O17 | H1 | 120.1° | 120.0° |
| C19 | C18 | O17 | H2 | 120.1° | 120.1° |
| C19 | C18 | O17 | P14 | 148.6° | 180.0° |
| C19 | C18 | H1 | H2 | 119.8° | 120.0° |
| C18 | C19 | C20 | H4 | 48.7° | 23.9° |
| C18 | O17 | P14 | O15 | 160.9° | 175.0° |
| C18 | O17 | P14 | O16 | 79.2° | 55.0° |
| O17 | C18 | H1 | H2 | 119.8° | 120.0° |
| O17 | C18 | C19 | H3 | 160.5° | 54.3° |
| C18 | O17 | P14 | O1 | 1.6° | 65.0° |
| O17 | P14 | O15 | O16 | 118.1° | 120.0° |
| O17 | P14 | O15 | O1 | 116.5° | 120.0° |
| O17 | P14 | O16 | O1 | 75.7° | 120.0° |
| P14 | O17 | C18 | H1 | 28.6° | 60.0° |
| P14 | O17 | C18 | H2 | 91.3° | 59.9° |
| O17 | P14 | O15 | H14 | 118.1° | 180.0° |
| O17 | P14 | O1 | H15 | 180.0° | 60.0° |
| O15 | P14 | O16 | O1 | 164.3° | 119.9° |
| O15 | P14 | O1 | H15 | 58.8° | 60.1° |
| O16 | P14 | O15 | H14 | 0.0° | 60.0° |
| O16 | P14 | O1 | H15 | 70.6° | 180.0° |
| H1 | C18 | C19 | H3 | 79.4° | 65.7° |
| H2 | C18 | C19 | H3 | 40.4° | 174.3° |
| H3 | C19 | C20 | H4 | 169.9° | 146.2° |
| H4 | C20 | C21 | H5 | 40.9° | 0.1° |
| H4 | C20 | O24 | H16 | 55.0° | 57.4° |
| H5 | C21 | C22 | H6 | 101.5° | 146.5° |
| H5 | C21 | O25 | H17 | 55.8° | 57.4° |
| H8 | C31 | N32 | H13 | 46.8° | 120.0° |
| H9 | C31 | N32 | H13 | 166.4° | 120.0° |
| H10 | C56 | H11 | H12 | 120.0° | 120.1° |
| H14 | O15 | P14 | O1 | 125.5° | 60.0° |
