A1EJC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.34Å | |
| N3 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C7 | N8 | sing | 1.35Å | 1.39Å | Aromatic |
| N5 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N10 | sing | 1.37Å | 1.37Å | Aromatic |
| N8 | C9 | doub | 1.30Å | 1.31Å | Aromatic |
| N10 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
| N10 | C11 | sing | 1.47Å | 1.46Å | |
| O29 | P28 | doub | 1.48Å | 1.51Å | |
| C11 | O12 | sing | 1.44Å | 1.42Å | |
| C11 | C26 | sing | 1.55Å | 1.53Å | |
| O31 | P28 | sing | 1.61Å | 1.51Å | |
| O27 | P28 | sing | 1.61Å | 1.62Å | |
| O27 | C26 | sing | 1.43Å | 1.44Å | |
| O12 | C13 | sing | 1.44Å | 1.45Å | |
| P28 | O30 | sing | 1.61Å | 1.51Å | |
| C26 | C20 | sing | 1.54Å | 1.52Å | |
| O21 | C20 | sing | 1.43Å | 1.44Å | |
| O21 | P22 | sing | 1.61Å | 1.62Å | |
| C13 | C20 | sing | 1.54Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| O25 | P22 | doub | 1.48Å | 1.51Å | |
| O15 | C14 | sing | 1.43Å | 1.43Å | |
| O15 | P16 | sing | 1.61Å | 1.62Å | |
| P22 | O23 | sing | 1.61Å | 1.51Å | |
| P22 | O24 | sing | 1.61Å | 1.52Å | |
| O19 | P16 | doub | 1.48Å | 1.51Å | |
| O18 | P16 | sing | 1.61Å | 1.52Å | |
| P16 | O17 | sing | 1.61Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| O17 | H11 | sing | 0.97Å | 0.95Å | |
| O18 | H12 | sing | 0.97Å | 0.95Å | |
| O23 | H13 | sing | 0.97Å | 0.95Å | |
| O24 | H14 | sing | 0.97Å | 0.95Å | |
| O30 | H15 | sing | 0.97Å | 0.95Å | |
| O31 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 118.4° | 120.8° |
| N1 | C2 | C7 | 123.9° | 120.7° |
| C2 | N1 | H1 | 109.5° | 120.0° |
| C2 | N1 | H2 | 109.4° | 120.0° |
| C2 | N3 | C4 | 118.9° | 121.1° |
| N3 | C2 | C7 | 117.7° | 118.5° |
| N3 | C4 | N5 | 128.5° | 122.5° |
| N3 | C4 | H3 | 115.7° | 118.8° |
| C2 | C7 | C6 | 116.9° | 118.1° |
| C2 | C7 | N8 | 132.4° | 134.8° |
| C4 | N5 | C6 | 111.3° | 120.7° |
| N5 | C4 | H3 | 115.7° | 118.7° |
| C6 | C7 | N8 | 110.7° | 107.1° |
| C7 | C6 | N5 | 126.7° | 119.1° |
| C7 | C6 | N10 | 105.9° | 106.0° |
| C7 | N8 | C9 | 103.6° | 109.5° |
| N5 | C6 | N10 | 127.3° | 135.0° |
| C6 | N10 | C9 | 105.6° | 107.5° |
| C6 | N10 | C11 | 126.3° | 126.3° |
| N8 | C9 | N10 | 114.2° | 110.0° |
| N8 | C9 | H10 | 122.9° | 125.0° |
| C9 | N10 | C11 | 127.9° | 126.3° |
| N10 | C9 | H10 | 122.9° | 125.0° |
| N10 | C11 | O12 | 109.4° | 110.4° |
| N10 | C11 | C26 | 114.0° | 110.3° |
| N10 | C11 | H7 | 109.7° | 110.4° |
| O29 | P28 | O31 | 113.8° | 109.5° |
| O29 | P28 | O27 | 102.1° | 109.5° |
| O29 | P28 | O30 | 114.0° | 109.5° |
| O12 | C11 | C26 | 104.5° | 104.8° |
| C11 | O12 | C13 | 108.4° | 105.3° |
| O12 | C11 | H7 | 110.3° | 110.4° |
| C11 | C26 | O27 | 109.3° | 110.6° |
| C11 | C26 | C20 | 98.9° | 104.1° |
| C11 | C26 | H6 | 110.3° | 110.5° |
| C26 | C11 | H7 | 108.8° | 110.4° |
| O31 | P28 | O27 | 105.3° | 109.5° |
| O31 | P28 | O30 | 113.0° | 109.5° |
| P28 | O31 | H16 | 109.5° | 114.0° |
| P28 | O27 | C26 | 115.7° | 123.0° |
| O27 | P28 | O30 | 107.4° | 109.5° |
| O27 | C26 | C20 | 115.8° | 110.5° |
| O27 | C26 | H6 | 111.5° | 110.5° |
| O12 | C13 | C20 | 105.5° | 104.8° |
| O12 | C13 | C14 | 109.3° | 110.4° |
| O12 | C13 | H4 | 109.5° | 110.4° |
| P28 | O30 | H15 | 109.5° | 114.0° |
| C26 | C20 | O21 | 108.9° | 110.7° |
| C26 | C20 | C13 | 103.3° | 104.1° |
| C26 | C20 | H5 | 110.8° | 110.5° |
| C20 | C26 | H6 | 110.4° | 110.5° |
| C20 | O21 | P22 | 121.2° | 123.1° |
| O21 | C20 | C13 | 110.9° | 110.5° |
| O21 | C20 | H5 | 112.0° | 110.5° |
| O21 | P22 | O25 | 102.1° | 109.4° |
| O21 | P22 | O23 | 108.0° | 109.5° |
| O21 | P22 | O24 | 104.9° | 109.5° |
| C20 | C13 | C14 | 115.2° | 110.4° |
| C20 | C13 | H4 | 108.4° | 110.4° |
| C13 | C20 | H5 | 110.6° | 110.4° |
| C13 | C14 | O15 | 105.2° | 109.5° |
| C14 | C13 | H4 | 108.8° | 110.3° |
| C13 | C14 | H8 | 110.5° | 109.5° |
| C13 | C14 | H9 | 110.5° | 109.4° |
| O25 | P22 | O23 | 114.0° | 109.5° |
| O25 | P22 | O24 | 113.6° | 109.5° |
| C14 | O15 | P16 | 119.6° | 123.0° |
| O15 | C14 | H8 | 110.5° | 109.5° |
| O15 | C14 | H9 | 110.5° | 109.5° |
| O15 | P16 | O19 | 103.3° | 109.5° |
| O15 | P16 | O18 | 106.6° | 109.5° |
| O15 | P16 | O17 | 106.4° | 109.5° |
| O23 | P22 | O24 | 113.0° | 109.5° |
| P22 | O23 | H13 | 109.5° | 114.0° |
| P22 | O24 | H14 | 109.5° | 114.0° |
| O19 | P16 | O18 | 113.0° | 109.5° |
| O19 | P16 | O17 | 113.4° | 109.5° |
| O18 | P16 | O17 | 113.2° | 109.4° |
| P16 | O18 | H12 | 109.5° | 114.0° |
| P16 | O17 | H11 | 109.5° | 114.1° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H8 | C14 | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C7 | 179.1° | 180.0° |
| N1 | C2 | N3 | C4 | 178.9° | 180.0° |
| N1 | C2 | C7 | C6 | 179.2° | 180.0° |
| N1 | C2 | C7 | N8 | 3.7° | 0.1° |
| C2 | N1 | H1 | H2 | 120.0° | 179.8° |
| C2 | N3 | C4 | N5 | 0.1° | 0.0° |
| N3 | C2 | C7 | C6 | 0.1° | 0.0° |
| N3 | C2 | C7 | N8 | 177.2° | 179.9° |
| N3 | C2 | N1 | H1 | 0.0° | 0.1° |
| N3 | C2 | N1 | H2 | 120.0° | 179.8° |
| C2 | N3 | C4 | H3 | 179.9° | 180.0° |
| C4 | N3 | C2 | C7 | 0.2° | 0.0° |
| N3 | C4 | N5 | H3 | 180.0° | 180.0° |
| N3 | C4 | N5 | C6 | 0.3° | 0.0° |
| C2 | C7 | C6 | N8 | 177.7° | 179.9° |
| C2 | C7 | C6 | N5 | 0.6° | 0.0° |
| C2 | C7 | C6 | N10 | 177.5° | 180.0° |
| C2 | C7 | N8 | C9 | 177.1° | 180.0° |
| C7 | C2 | N1 | H1 | 179.1° | 180.0° |
| C7 | C2 | N1 | H2 | 59.0° | 0.2° |
| C4 | N5 | C6 | C7 | 0.6° | 0.1° |
| C4 | N5 | C6 | N10 | 177.1° | 179.9° |
| C7 | C6 | N5 | N10 | 177.7° | 180.0° |
| C6 | C7 | N8 | C9 | 0.1° | 0.0° |
| C7 | C6 | N10 | C9 | 0.2° | 0.0° |
| C7 | C6 | N10 | C11 | 175.1° | 180.0° |
| N8 | C7 | C6 | N5 | 178.3° | 180.0° |
| N8 | C7 | C6 | N10 | 0.2° | 0.0° |
| C7 | N8 | C9 | N10 | 0.0° | 0.0° |
| C7 | N8 | C9 | H10 | 180.0° | 180.0° |
| N5 | C6 | N10 | C9 | 178.3° | 180.0° |
| N5 | C6 | N10 | C11 | 3.0° | 0.0° |
| C6 | N5 | C4 | H3 | 179.7° | 179.9° |
| C6 | N10 | C9 | N8 | 0.2° | 0.0° |
| C6 | N10 | C9 | C11 | 175.2° | 180.0° |
| C6 | N10 | C11 | O12 | 140.2° | 156.4° |
| C6 | N10 | C11 | C26 | 103.1° | 88.2° |
| C6 | N10 | C11 | H7 | 19.1° | 34.1° |
| C6 | N10 | C9 | H10 | 179.9° | 179.9° |
| N8 | C9 | N10 | H10 | 180.0° | 179.9° |
| N8 | C9 | N10 | C11 | 175.0° | 180.0° |
| C9 | N10 | C11 | O12 | 45.5° | 23.5° |
| C9 | N10 | C11 | C26 | 71.1° | 91.8° |
| C9 | N10 | C11 | H7 | 166.6° | 145.9° |
| N10 | C11 | O12 | C26 | 122.5° | 118.8° |
| N10 | C11 | O12 | H7 | 120.7° | 122.3° |
| N10 | C11 | C26 | H7 | 122.7° | 122.3° |
| N10 | C11 | C26 | O27 | 75.5° | 98.5° |
| N10 | C11 | O12 | C13 | 154.9° | 159.3° |
| N10 | C11 | C26 | C20 | 163.1° | 142.8° |
| N10 | C11 | C26 | H6 | 47.4° | 24.2° |
| C11 | N10 | C9 | H10 | 4.9° | 0.1° |
| O29 | P28 | O31 | O27 | 111.0° | 120.0° |
| O29 | P28 | O31 | O30 | 132.1° | 120.0° |
| O29 | P28 | O27 | O30 | 120.2° | 120.0° |
| O29 | P28 | O27 | C26 | 171.9° | 55.0° |
| O29 | P28 | O30 | H15 | 0.0° | 60.0° |
| O29 | P28 | O31 | H16 | 0.0° | 180.0° |
| O12 | C11 | C26 | H7 | 117.8° | 118.9° |
| O12 | C11 | C26 | O27 | 165.1° | 142.7° |
| O12 | C11 | C26 | C20 | 43.7° | 24.0° |
| C11 | O12 | C13 | C20 | 7.1° | 40.5° |
| C11 | O12 | C13 | C14 | 131.6° | 159.4° |
| C11 | O12 | C13 | H4 | 109.3° | 78.4° |
| O12 | C11 | C26 | H6 | 72.0° | 94.7° |
| C11 | C26 | O27 | P28 | 135.9° | 125.3° |
| C11 | C26 | O27 | C20 | 110.5° | 114.7° |
| C11 | C26 | O27 | H6 | 122.2° | 122.6° |
| C26 | C11 | O12 | C13 | 32.4° | 40.5° |
| C11 | C26 | C20 | H6 | 115.6° | 118.6° |
| C11 | C26 | C20 | O21 | 79.8° | 118.7° |
| C11 | C26 | C20 | C13 | 38.0° | 0.0° |
| C11 | C26 | C20 | H5 | 156.5° | 118.6° |
| O31 | P28 | O27 | O30 | 120.7° | 120.0° |
| O31 | P28 | O27 | C26 | 52.8° | 65.0° |
| O31 | P28 | O30 | H15 | 131.9° | 60.0° |
| P28 | O27 | C26 | C20 | 113.6° | 120.0° |
| P28 | O27 | C26 | H6 | 13.7° | 2.7° |
| O27 | P28 | O30 | H15 | 112.4° | 180.0° |
| O27 | P28 | O31 | H16 | 110.9° | 60.0° |
| C26 | O27 | P28 | O30 | 67.8° | 174.9° |
| O27 | C26 | C20 | H6 | 127.9° | 122.6° |
| O27 | C26 | C20 | O21 | 36.7° | 0.1° |
| O27 | C26 | C20 | C13 | 154.5° | 118.8° |
| O27 | C26 | C20 | H5 | 87.0° | 122.6° |
| O27 | C26 | C11 | H7 | 47.3° | 23.8° |
| O12 | C13 | C20 | C26 | 20.8° | 23.9° |
| O12 | C13 | C20 | O21 | 95.7° | 142.8° |
| O12 | C13 | C20 | C14 | 120.7° | 118.8° |
| O12 | C13 | C20 | H4 | 117.2° | 118.9° |
| O12 | C13 | C14 | H4 | 119.5° | 122.3° |
| O12 | C13 | C14 | O15 | 57.1° | 69.6° |
| O12 | C13 | C20 | H5 | 139.4° | 94.7° |
| C13 | O12 | C11 | H7 | 84.4° | 78.3° |
| O12 | C13 | C14 | H8 | 62.2° | 170.3° |
| O12 | C13 | C14 | H9 | 176.4° | 50.4° |
| O30 | P28 | O31 | H16 | 132.1° | 60.0° |
| C26 | C20 | O21 | C13 | 113.0° | 114.8° |
| C26 | C20 | O21 | H5 | 122.9° | 122.7° |
| C26 | C20 | O21 | P22 | 155.8° | 123.8° |
| C26 | C20 | C13 | H5 | 118.6° | 118.6° |
| C26 | C20 | C13 | C14 | 99.9° | 142.8° |
| C26 | C20 | C13 | H4 | 138.0° | 95.0° |
| C20 | C26 | C11 | H7 | 74.2° | 94.9° |
| O21 | C20 | C13 | H5 | 124.9° | 122.5° |
| O21 | C20 | C13 | C14 | 143.6° | 98.4° |
| C20 | O21 | P22 | O25 | 172.0° | 55.0° |
| C20 | O21 | P22 | O23 | 67.5° | 175.0° |
| C20 | O21 | P22 | O24 | 53.3° | 64.9° |
| O21 | C20 | C13 | H4 | 21.5° | 23.9° |
| O21 | C20 | C26 | H6 | 164.5° | 122.7° |
| P22 | O21 | C20 | C13 | 91.3° | 121.5° |
| O21 | P22 | O25 | O23 | 116.3° | 120.0° |
| O21 | P22 | O25 | O24 | 112.4° | 120.0° |
| O21 | P22 | O23 | O24 | 115.6° | 120.0° |
| P22 | O21 | C20 | H5 | 32.8° | 1.0° |
| O21 | P22 | O23 | H13 | 112.7° | 180.0° |
| O21 | P22 | O24 | H14 | 110.7° | 60.0° |
| C20 | C13 | C14 | H4 | 121.9° | 122.3° |
| C20 | C13 | C14 | O15 | 61.5° | 175.0° |
| C13 | C20 | C26 | H6 | 77.6° | 118.6° |
| C20 | C13 | C14 | H8 | 179.2° | 54.9° |
| C20 | C13 | C14 | H9 | 57.8° | 65.0° |
| C13 | C14 | O15 | H8 | 119.3° | 120.1° |
| C13 | C14 | O15 | H9 | 119.4° | 120.0° |
| C13 | C14 | O15 | P16 | 173.4° | 180.0° |
| C14 | C13 | C20 | H5 | 18.7° | 24.2° |
| C13 | C14 | H8 | H9 | 122.0° | 119.9° |
| O25 | P22 | O23 | O24 | 131.6° | 120.0° |
| O25 | P22 | O23 | H13 | 0.0° | 60.0° |
| O25 | P22 | O24 | H14 | 0.0° | 180.0° |
| C14 | O15 | P16 | O19 | 171.5° | 55.0° |
| C14 | O15 | P16 | O18 | 52.2° | 175.0° |
| C14 | O15 | P16 | O17 | 68.9° | 65.1° |
| O15 | C14 | C13 | H4 | 176.6° | 52.7° |
| O15 | C14 | H8 | H9 | 121.9° | 120.0° |
| O15 | P16 | O19 | O18 | 114.8° | 120.0° |
| O15 | P16 | O19 | O17 | 114.7° | 120.0° |
| O15 | P16 | O18 | O17 | 116.6° | 120.0° |
| P16 | O15 | C14 | H8 | 54.0° | 59.9° |
| P16 | O15 | C14 | H9 | 67.3° | 60.0° |
| O15 | P16 | O17 | H11 | 112.8° | 60.0° |
| O15 | P16 | O18 | H12 | 112.8° | 180.0° |
| O23 | P22 | O24 | H14 | 131.9° | 60.0° |
| O24 | P22 | O23 | H13 | 131.7° | 60.0° |
| O19 | P16 | O18 | O17 | 130.6° | 120.0° |
| O19 | P16 | O17 | H11 | 0.0° | 180.0° |
| O19 | P16 | O18 | H12 | 0.0° | 60.0° |
| O18 | P16 | O17 | H11 | 130.4° | 60.0° |
| O17 | P16 | O18 | H12 | 130.6° | 60.0° |
| H4 | C13 | C20 | H5 | 103.4° | 146.4° |
| H4 | C13 | C14 | H8 | 57.3° | 67.4° |
| H4 | C13 | C14 | H9 | 64.1° | 172.7° |
| H5 | C20 | C26 | H6 | 40.9° | 0.0° |
| H6 | C26 | C11 | H7 | 170.2° | 146.4° |
