J13
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C4 | sing | 1.43Å | 1.42Å | |
| O25 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| N17 | N18 | doub | 1.12Å | 1.24Å | |
| N17 | C16 | sing | 1.46Å | 1.47Å | |
| C5 | O23 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| N18 | N19 | doub | 1.12Å | 1.14Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| N7 | C1 | sing | 1.47Å | 1.48Å | |
| N7 | C9 | sing | 1.35Å | 1.37Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.56Å | |
| C9 | O1 | doub | 1.21Å | 1.24Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C6 | C20 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| O22 | C20 | sing | 1.34Å | 1.28Å | |
| C20 | O21 | doub | 1.21Å | 1.26Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C10 | H110 | sing | 1.09Å | 1.10Å | |
| C10 | H210 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H211 | sing | 1.09Å | 1.10Å | |
| C12 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H212 | sing | 1.09Å | 1.10Å | |
| C13 | H113 | sing | 1.09Å | 1.10Å | |
| C13 | H213 | sing | 1.09Å | 1.10Å | |
| C14 | H114 | sing | 1.09Å | 1.10Å | |
| C14 | H214 | sing | 1.09Å | 1.10Å | |
| C15 | H115 | sing | 1.09Å | 1.10Å | |
| C15 | H215 | sing | 1.09Å | 1.10Å | |
| C16 | H116 | sing | 1.09Å | 1.10Å | |
| C16 | H216 | sing | 1.09Å | 1.10Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C4 | C3 | 113.3° | 109.4° |
| O24 | C4 | C5 | 107.2° | 109.5° |
| O24 | C4 | H4 | 110.1° | 109.4° |
| C4 | O24 | HO24 | 109.5° | 113.9° |
| O25 | C3 | C4 | 117.1° | 109.5° |
| O25 | C3 | C2 | 108.2° | 109.5° |
| O25 | C3 | H3 | 107.0° | 109.5° |
| C3 | O25 | HO25 | 109.5° | 114.0° |
| C4 | C3 | C2 | 112.6° | 109.4° |
| C3 | C4 | C5 | 109.1° | 109.5° |
| C4 | C3 | H3 | 105.7° | 109.5° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| C3 | C2 | C1 | 107.7° | 109.5° |
| C3 | C2 | H12 | 107.3° | 109.4° |
| C2 | C3 | H3 | 105.5° | 109.4° |
| C3 | C2 | O2 | 118.5° | 109.5° |
| C4 | C5 | O23 | 109.8° | 109.5° |
| C4 | C5 | C6 | 111.4° | 109.4° |
| C5 | C4 | H4 | 108.5° | 109.5° |
| C4 | C5 | H5 | 108.3° | 109.4° |
| N18 | N17 | C16 | 124.3° | 120.0° |
| N17 | N18 | N19 | 178.9° | 180.0° |
| N17 | C16 | C15 | 108.0° | 109.5° |
| N17 | C16 | H116 | 109.9° | 109.4° |
| N17 | C16 | H216 | 109.8° | 109.5° |
| O23 | C5 | C6 | 109.8° | 109.5° |
| O23 | C5 | H5 | 109.4° | 109.5° |
| C5 | O23 | HO23 | 109.5° | 114.0° |
| C5 | C6 | C1 | 112.6° | 109.5° |
| C5 | C6 | C20 | 104.8° | 109.4° |
| C6 | C5 | H5 | 108.1° | 109.5° |
| C5 | C6 | H6 | 108.4° | 109.5° |
| C2 | C1 | N7 | 104.7° | 109.5° |
| C2 | C1 | C6 | 112.1° | 109.5° |
| C2 | C1 | H1 | 107.1° | 109.5° |
| C1 | C2 | H12 | 107.7° | 109.5° |
| C1 | C2 | O2 | 106.4° | 109.5° |
| C9 | C10 | C11 | 112.7° | 109.5° |
| C10 | C9 | N7 | 116.8° | 120.0° |
| C10 | C9 | O1 | 117.9° | 120.0° |
| C9 | C10 | H110 | 108.7° | 109.4° |
| C9 | C10 | H210 | 108.7° | 109.4° |
| C10 | C11 | C12 | 113.2° | 109.4° |
| C11 | C10 | H110 | 108.6° | 109.5° |
| C11 | C10 | H210 | 108.7° | 109.5° |
| C10 | C11 | H111 | 108.5° | 109.5° |
| C10 | C11 | H211 | 108.5° | 109.4° |
| C1 | N7 | C9 | 125.2° | 120.0° |
| N7 | C1 | C6 | 118.1° | 109.4° |
| N7 | C1 | H1 | 107.7° | 109.5° |
| C1 | N7 | HN7 | 117.4° | 120.0° |
| N7 | C9 | O1 | 125.3° | 120.0° |
| C9 | N7 | HN7 | 117.4° | 120.0° |
| C16 | C15 | C14 | 114.4° | 109.5° |
| C16 | C15 | H115 | 108.2° | 109.5° |
| C16 | C15 | H215 | 108.2° | 109.5° |
| C15 | C16 | H116 | 109.8° | 109.5° |
| C15 | C16 | H216 | 109.8° | 109.5° |
| C1 | C6 | C20 | 113.5° | 109.5° |
| C6 | C1 | H1 | 106.7° | 109.5° |
| C1 | C6 | H6 | 108.3° | 109.5° |
| C13 | C14 | C15 | 112.5° | 109.4° |
| C14 | C13 | C12 | 113.2° | 109.4° |
| C14 | C13 | H113 | 108.6° | 109.5° |
| C14 | C13 | H213 | 108.5° | 109.5° |
| C13 | C14 | H114 | 108.7° | 109.4° |
| C13 | C14 | H214 | 108.7° | 109.5° |
| C15 | C14 | H114 | 108.7° | 109.5° |
| C15 | C14 | H214 | 108.7° | 109.5° |
| C14 | C15 | H115 | 108.2° | 109.5° |
| C14 | C15 | H215 | 108.2° | 109.5° |
| C11 | C12 | C13 | 114.8° | 109.4° |
| C12 | C11 | H111 | 108.5° | 109.5° |
| C12 | C11 | H211 | 108.5° | 109.5° |
| C11 | C12 | H112 | 108.1° | 109.4° |
| C11 | C12 | H212 | 108.1° | 109.5° |
| C6 | C20 | O22 | 117.4° | 120.0° |
| C6 | C20 | O21 | 118.8° | 120.0° |
| C20 | C6 | H6 | 109.1° | 109.5° |
| C13 | C12 | H112 | 108.1° | 109.5° |
| C13 | C12 | H212 | 108.1° | 109.5° |
| C12 | C13 | H113 | 108.5° | 109.4° |
| C12 | C13 | H213 | 108.5° | 109.5° |
| O22 | C20 | O21 | 123.5° | 120.0° |
| C20 | O22 | HO22 | 109.5° | 117.0° |
| H12 | C2 | O2 | 108.8° | 109.5° |
| H110 | C10 | H210 | 109.5° | 109.5° |
| H111 | C11 | H211 | 109.4° | 109.5° |
| H112 | C12 | H212 | 109.5° | 109.5° |
| H113 | C13 | H213 | 109.5° | 109.5° |
| H114 | C14 | H214 | 109.5° | 109.5° |
| H115 | C15 | H215 | 109.5° | 109.5° |
| H116 | C16 | H216 | 109.5° | 109.4° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C4 | C3 | O25 | 53.9° | 60.0° |
| O24 | C4 | C3 | C5 | 119.3° | 120.0° |
| O24 | C4 | C3 | H4 | 122.6° | 119.9° |
| O24 | C4 | C3 | C2 | 179.8° | 180.0° |
| O24 | C4 | C5 | H4 | 118.9° | 120.0° |
| O24 | C4 | C5 | O23 | 60.7° | 60.0° |
| O24 | C4 | C5 | C6 | 177.4° | 180.0° |
| O24 | C4 | C3 | H3 | 65.1° | 60.0° |
| O24 | C4 | C5 | H5 | 58.7° | 60.0° |
| O25 | C3 | C4 | C2 | 126.3° | 120.0° |
| O25 | C3 | C4 | H3 | 119.0° | 120.0° |
| O25 | C3 | C2 | H3 | 114.2° | 120.0° |
| O25 | C3 | C4 | C5 | 173.2° | 180.0° |
| O25 | C3 | C2 | C1 | 168.0° | 180.0° |
| O25 | C3 | C2 | H12 | 52.3° | 60.0° |
| O25 | C3 | C4 | H4 | 68.8° | 59.9° |
| O25 | C3 | C2 | O2 | 71.2° | 60.0° |
| C4 | C3 | C2 | H3 | 114.8° | 120.0° |
| C3 | C4 | C5 | H4 | 118.1° | 120.1° |
| C3 | C4 | C5 | O23 | 176.2° | 179.9° |
| C3 | C4 | C5 | C6 | 54.4° | 60.0° |
| C4 | C3 | C2 | C1 | 61.0° | 60.0° |
| C4 | C3 | C2 | H12 | 176.6° | 180.0° |
| C3 | C4 | C5 | H5 | 64.4° | 60.0° |
| C3 | C4 | O24 | HO24 | 180.0° | 60.0° |
| C4 | C3 | O25 | HO25 | 180.0° | 60.1° |
| C4 | C3 | C2 | O2 | 59.8° | 60.0° |
| C2 | C3 | C4 | C5 | 60.5° | 60.0° |
| C3 | C2 | C1 | H12 | 115.4° | 120.0° |
| C3 | C2 | C1 | O2 | 128.1° | 120.0° |
| C3 | C2 | C1 | N7 | 73.3° | 60.0° |
| C3 | C2 | C1 | C6 | 55.9° | 60.0° |
| C3 | C2 | C1 | H1 | 172.6° | 180.0° |
| C3 | C2 | H12 | O2 | 129.4° | 120.0° |
| C2 | C3 | C4 | H4 | 57.6° | 60.1° |
| C2 | C3 | O25 | HO25 | 51.5° | 180.0° |
| C3 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C4 | C5 | O23 | C6 | 122.8° | 120.0° |
| C4 | C5 | O23 | H5 | 118.7° | 120.0° |
| C4 | C5 | C6 | H5 | 118.9° | 120.0° |
| C4 | C5 | C6 | C1 | 51.8° | 60.0° |
| C4 | C5 | C6 | C20 | 175.6° | 180.0° |
| C5 | C4 | C3 | H3 | 54.2° | 60.0° |
| C4 | C5 | C6 | H6 | 68.1° | 60.0° |
| C4 | C5 | O23 | HO23 | 180.0° | 60.0° |
| C5 | C4 | O24 | HO24 | 59.6° | 180.0° |
| N18 | N17 | C16 | C15 | 84.5° | 120.0° |
| N18 | N17 | C16 | H116 | 35.2° | 0.1° |
| N18 | N17 | C16 | H216 | 155.7° | 120.0° |
| C16 | N17 | N18 | N19 | 172.6° | 37.1° |
| N17 | C16 | C15 | H116 | 119.8° | 120.0° |
| N17 | C16 | C15 | H216 | 119.8° | 120.0° |
| N17 | C16 | C15 | C14 | 105.7° | 180.0° |
| N17 | C16 | C15 | H115 | 15.0° | 60.0° |
| N17 | C16 | C15 | H215 | 133.6° | 60.0° |
| N17 | C16 | H116 | H216 | 120.7° | 119.9° |
| O23 | C5 | C6 | H5 | 119.3° | 120.0° |
| O23 | C5 | C6 | C1 | 173.6° | 180.0° |
| O23 | C5 | C6 | C20 | 62.5° | 60.0° |
| O23 | C5 | C4 | H4 | 58.1° | 60.0° |
| O23 | C5 | C6 | H6 | 53.8° | 60.0° |
| C5 | C6 | C1 | C2 | 53.4° | 60.0° |
| C5 | C6 | C1 | N7 | 68.4° | 60.0° |
| C5 | C6 | C1 | C20 | 118.8° | 120.0° |
| C5 | C6 | C1 | H6 | 119.9° | 120.0° |
| C5 | C6 | C20 | H6 | 115.9° | 120.0° |
| C5 | C6 | C20 | O22 | 71.3° | 60.0° |
| C5 | C6 | C20 | O21 | 102.9° | 120.1° |
| C5 | C6 | C1 | H1 | 170.4° | 180.0° |
| C6 | C5 | C4 | H4 | 63.7° | 60.1° |
| C6 | C5 | O23 | HO23 | 57.2° | 180.0° |
| C2 | C1 | N7 | C6 | 125.4° | 120.0° |
| C2 | C1 | N7 | H1 | 113.8° | 120.0° |
| C2 | C1 | N7 | C9 | 112.5° | 85.0° |
| C2 | C1 | C6 | H1 | 117.0° | 120.0° |
| C2 | C1 | C6 | C20 | 172.2° | 180.0° |
| C1 | C2 | H12 | O2 | 114.9° | 120.0° |
| C1 | C2 | C3 | H3 | 53.8° | 60.0° |
| C2 | C1 | C6 | H6 | 66.5° | 60.0° |
| C2 | C1 | N7 | HN7 | 67.5° | 95.0° |
| C1 | C2 | O2 | HO2 | 58.6° | 180.0° |
| C9 | C10 | C11 | H110 | 120.5° | 120.0° |
| C9 | C10 | C11 | H210 | 120.5° | 120.0° |
| C10 | C9 | N7 | C1 | 180.0° | 180.0° |
| C10 | C9 | N7 | O1 | 179.5° | 179.9° |
| C9 | C10 | C11 | C12 | 92.7° | 180.0° |
| C10 | C9 | N7 | HN7 | 0.0° | 0.0° |
| C9 | C10 | H110 | H210 | 118.5° | 119.9° |
| C9 | C10 | C11 | H111 | 27.9° | 60.0° |
| C9 | C10 | C11 | H211 | 146.7° | 60.0° |
| C11 | C10 | C9 | N7 | 127.0° | 180.0° |
| C11 | C10 | C9 | O1 | 52.6° | 0.0° |
| C10 | C11 | C12 | H111 | 120.6° | 120.0° |
| C10 | C11 | C12 | H211 | 120.6° | 119.9° |
| C10 | C11 | C12 | C13 | 105.4° | 180.0° |
| C11 | C10 | H110 | H210 | 118.5° | 120.1° |
| C10 | C11 | H111 | H211 | 118.3° | 120.0° |
| C10 | C11 | C12 | H112 | 15.4° | 60.0° |
| C10 | C11 | C12 | H212 | 133.8° | 60.0° |
| C1 | N7 | C9 | HN7 | 180.0° | 180.0° |
| N7 | C1 | C6 | H1 | 121.3° | 120.0° |
| C1 | N7 | C9 | O1 | 0.5° | 0.0° |
| N7 | C1 | C6 | C20 | 50.5° | 60.0° |
| N7 | C1 | C2 | H12 | 42.1° | 60.0° |
| N7 | C1 | C6 | H6 | 171.8° | 180.0° |
| N7 | C1 | C2 | O2 | 158.6° | 180.0° |
| C9 | N7 | C1 | C6 | 122.1° | 155.0° |
| C9 | N7 | C1 | H1 | 1.3° | 35.0° |
| N7 | C9 | C10 | H110 | 6.5° | 60.0° |
| N7 | C9 | C10 | H210 | 112.6° | 60.0° |
| C16 | C15 | C14 | C13 | 65.1° | 180.0° |
| C16 | C15 | C14 | H115 | 120.7° | 120.0° |
| C16 | C15 | C14 | H215 | 120.7° | 120.0° |
| C16 | C15 | C14 | H114 | 174.5° | 60.0° |
| C16 | C15 | C14 | H214 | 55.3° | 60.0° |
| C16 | C15 | H115 | H215 | 117.8° | 120.0° |
| C15 | C16 | H116 | H216 | 120.7° | 120.0° |
| C1 | C6 | C20 | H6 | 120.9° | 120.0° |
| C1 | C6 | C20 | O22 | 51.9° | 180.0° |
| C1 | C6 | C20 | O21 | 133.9° | 0.0° |
| C6 | C1 | C2 | H12 | 171.3° | 180.0° |
| C1 | C6 | C5 | H5 | 67.1° | 60.0° |
| C6 | C1 | N7 | HN7 | 57.9° | 25.0° |
| C6 | C1 | C2 | O2 | 72.2° | 60.0° |
| O1 | C9 | N7 | HN7 | 179.5° | 180.0° |
| O1 | C9 | C10 | H110 | 173.0° | 120.0° |
| O1 | C9 | C10 | H210 | 67.9° | 120.1° |
| C13 | C14 | C15 | H114 | 120.4° | 120.0° |
| C13 | C14 | C15 | H214 | 120.5° | 120.0° |
| C14 | C13 | C12 | C11 | 52.5° | 180.0° |
| C14 | C13 | C12 | H113 | 120.6° | 120.0° |
| C14 | C13 | C12 | H213 | 120.5° | 120.0° |
| C14 | C13 | C12 | H112 | 173.3° | 60.1° |
| C14 | C13 | C12 | H212 | 68.2° | 60.0° |
| C14 | C13 | H113 | H213 | 118.3° | 120.0° |
| C13 | C14 | H114 | H214 | 118.6° | 120.0° |
| C13 | C14 | C15 | H115 | 174.1° | 60.0° |
| C13 | C14 | C15 | H215 | 55.6° | 60.0° |
| C15 | C14 | C13 | C12 | 140.4° | 180.0° |
| C15 | C14 | C13 | H113 | 19.8° | 60.0° |
| C15 | C14 | C13 | H213 | 99.1° | 60.0° |
| C15 | C14 | H114 | H214 | 118.6° | 120.0° |
| C14 | C15 | H115 | H215 | 117.8° | 120.0° |
| C14 | C15 | C16 | H116 | 134.5° | 60.0° |
| C14 | C15 | C16 | H216 | 14.1° | 60.0° |
| C11 | C12 | C13 | H112 | 120.8° | 119.9° |
| C11 | C12 | C13 | H212 | 120.8° | 120.0° |
| C12 | C11 | C10 | H110 | 146.8° | 60.0° |
| C12 | C11 | C10 | H210 | 27.8° | 60.0° |
| C12 | C11 | H111 | H211 | 118.3° | 120.0° |
| C11 | C12 | H112 | H212 | 117.6° | 120.0° |
| C11 | C12 | C13 | H113 | 173.1° | 60.0° |
| C11 | C12 | C13 | H213 | 68.0° | 60.0° |
| C6 | C20 | O22 | O21 | 173.9° | 179.9° |
| C20 | C6 | C1 | H1 | 70.8° | 60.0° |
| C20 | C6 | C5 | H5 | 56.7° | 60.0° |
| C6 | C20 | O22 | HO22 | 173.9° | 180.0° |
| C13 | C12 | C11 | H111 | 134.0° | 60.0° |
| C13 | C12 | C11 | H211 | 15.1° | 60.0° |
| C13 | C12 | H112 | H212 | 117.6° | 120.1° |
| C12 | C13 | H113 | H213 | 118.3° | 120.0° |
| C12 | C13 | C14 | H114 | 19.9° | 60.0° |
| C12 | C13 | C14 | H214 | 99.2° | 60.0° |
| O22 | C20 | C6 | H6 | 172.8° | 60.0° |
| O21 | C20 | C6 | H6 | 13.0° | 120.0° |
| O21 | C20 | O22 | HO22 | 0.0° | 0.1° |
| H1 | C1 | C2 | H12 | 72.0° | 60.0° |
| H1 | C1 | C6 | H6 | 50.5° | 60.0° |
| H1 | C1 | N7 | HN7 | 178.7° | 145.0° |
| H1 | C1 | C2 | O2 | 44.5° | 60.0° |
| H12 | C2 | C3 | H3 | 61.8° | 60.0° |
| H12 | C2 | O2 | HO2 | 57.2° | 60.0° |
| H3 | C3 | C4 | H4 | 172.2° | 180.0° |
| H3 | C3 | O25 | HO25 | 61.6° | 60.0° |
| H3 | C3 | C2 | O2 | 174.6° | 180.0° |
| H4 | C4 | C5 | H5 | 177.5° | 180.0° |
| H4 | C4 | O24 | HO24 | 58.2° | 60.0° |
| H5 | C5 | C6 | H6 | 173.1° | 180.0° |
| H5 | C5 | O23 | HO23 | 61.2° | 60.0° |
| H110 | C10 | C11 | H111 | 92.6° | 180.0° |
| H110 | C10 | C11 | H211 | 26.2° | 59.9° |
| H210 | C10 | C11 | H111 | 148.3° | 60.0° |
| H210 | C10 | C11 | H211 | 92.8° | 180.0° |
| H111 | C11 | C12 | H112 | 105.2° | 180.0° |
| H111 | C11 | C12 | H212 | 13.2° | 60.0° |
| H211 | C11 | C12 | H112 | 135.9° | 59.9° |
| H211 | C11 | C12 | H212 | 105.6° | 180.0° |
| H112 | C12 | C13 | H113 | 66.1° | 180.0° |
| H112 | C12 | C13 | H213 | 52.8° | 59.9° |
| H212 | C12 | C13 | H113 | 52.3° | 60.0° |
| H212 | C12 | C13 | H213 | 171.2° | 180.0° |
| H113 | C13 | C14 | H114 | 100.6° | 180.0° |
| H113 | C13 | C14 | H214 | 140.3° | 60.0° |
| H213 | C13 | C14 | H114 | 140.5° | 60.0° |
| H213 | C13 | C14 | H214 | 21.4° | 180.0° |
| H114 | C14 | C15 | H115 | 53.7° | 180.0° |
| H114 | C14 | C15 | H215 | 64.8° | 60.0° |
| H214 | C14 | C15 | H115 | 65.4° | 60.0° |
| H214 | C14 | C15 | H215 | 176.0° | 180.0° |
| H115 | C15 | C16 | H116 | 104.8° | 180.0° |
| H115 | C15 | C16 | H216 | 134.8° | 60.0° |
| H215 | C15 | C16 | H116 | 13.8° | 60.0° |
| H215 | C15 | C16 | H216 | 106.7° | 180.0° |
