XX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.23Å | 1.22Å | |
| C2 | O3 | sing | 1.36Å | 1.22Å | |
| C2 | C4 | sing | 1.52Å | 1.55Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C4 | N9 | sing | 1.44Å | 1.47Å | |
| C4 | HC4 | sing | 1.10Å | 1.12Å | |
| C5 | C6 | sing | 1.55Å | 1.52Å | |
| C5 | HC51 | sing | 1.10Å | 1.12Å | |
| C5 | HC52 | sing | 1.10Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | HC6 | sing | 1.10Å | 1.12Å | |
| C7 | HC71 | sing | 1.09Å | 1.12Å | |
| C7 | HC72 | sing | 1.10Å | 1.11Å | |
| C7 | HC73 | sing | 1.10Å | 1.12Å | |
| C8 | HC81 | sing | 1.10Å | 1.12Å | |
| C8 | HC82 | sing | 1.09Å | 1.11Å | |
| C8 | HC83 | sing | 1.10Å | 1.12Å | |
| N9 | C10 | sing | 1.46Å | 1.47Å | |
| N9 | HN9 | sing | 1.03Å | 1.02Å | |
| C10 | C11 | sing | 1.52Å | 1.56Å | |
| C10 | C14 | sing | 1.53Å | 1.55Å | |
| C10 | H10 | sing | 1.10Å | 1.12Å | |
| C11 | O12 | sing | 1.35Å | 1.23Å | |
| C11 | O13 | doub | 1.23Å | 1.22Å | |
| O12 | H12 | sing | 0.98Å | 0.95Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H141 | sing | 1.10Å | 1.11Å | |
| C14 | H142 | sing | 1.10Å | 1.11Å | |
| C15 | C16 | doub | 1.35Å | 1.41Å | Aromatic |
| C15 | N19 | sing | 1.35Å | 1.40Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.33Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| N17 | C18 | doub | 1.31Å | 1.35Å | Aromatic |
| C18 | N19 | sing | 1.37Å | 1.34Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| N19 | C20 | sing | 1.44Å | 1.53Å | |
| C20 | C21 | sing | 1.50Å | 1.56Å | |
| C20 | H201 | sing | 1.10Å | 1.12Å | |
| C20 | H202 | sing | 1.10Å | 1.11Å | |
| C21 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.45Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.45Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | CL24 | sing | 1.72Å | 1.78Å | |
| C23 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
| C25 | C27 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | doub | 1.39Å | 1.46Å | Aromatic |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | CL28 | sing | 1.72Å | 1.80Å | |
| HO1 | O3 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 120.9° | 122.3° |
| O1 | C2 | C4 | 118.8° | 123.1° |
| O3 | C2 | C4 | 120.3° | 114.5° |
| C2 | O3 | HO1 | 109.5° | 115.1° |
| C2 | C4 | C5 | 116.5° | 113.0° |
| C2 | C4 | N9 | 113.5° | 113.2° |
| C2 | C4 | HC4 | 100.6° | 105.4° |
| C5 | C4 | N9 | 107.3° | 112.3° |
| C5 | C4 | HC4 | 107.7° | 108.1° |
| C4 | C5 | C6 | 121.5° | 117.7° |
| C4 | C5 | HC51 | 107.9° | 107.3° |
| C4 | C5 | HC52 | 107.9° | 108.9° |
| N9 | C4 | HC4 | 111.0° | 104.1° |
| C4 | N9 | C10 | 115.4° | 111.6° |
| C4 | N9 | HN9 | 110.1° | 110.0° |
| C6 | C5 | HC51 | 107.9° | 107.2° |
| C6 | C5 | HC52 | 107.9° | 109.2° |
| C5 | C6 | C7 | 107.5° | 109.2° |
| C5 | C6 | C8 | 111.5° | 113.9° |
| C5 | C6 | HC6 | 108.6° | 109.1° |
| HC51 | C5 | HC52 | 101.9° | 105.9° |
| C7 | C6 | C8 | 106.9° | 109.4° |
| C7 | C6 | HC6 | 113.1° | 107.0° |
| C6 | C7 | HC71 | 112.9° | 110.9° |
| C6 | C7 | HC72 | 107.5° | 111.2° |
| C6 | C7 | HC73 | 112.9° | 110.9° |
| C8 | C6 | HC6 | 109.3° | 108.0° |
| C6 | C8 | HC81 | 111.5° | 111.4° |
| C6 | C8 | HC82 | 111.5° | 111.1° |
| C6 | C8 | HC83 | 111.5° | 111.0° |
| HC71 | C7 | HC72 | 112.9° | 108.1° |
| HC71 | C7 | HC73 | 97.5° | 107.6° |
| HC72 | C7 | HC73 | 113.0° | 108.0° |
| HC81 | C8 | HC82 | 111.5° | 108.7° |
| HC81 | C8 | HC83 | 98.9° | 107.8° |
| HC82 | C8 | HC83 | 111.5° | 106.6° |
| C10 | N9 | HN9 | 110.1° | 108.4° |
| N9 | C10 | C11 | 115.5° | 111.1° |
| N9 | C10 | C14 | 110.3° | 111.2° |
| N9 | C10 | H10 | 104.8° | 106.2° |
| C11 | C10 | C14 | 110.0° | 109.9° |
| C11 | C10 | H10 | 105.1° | 106.9° |
| C10 | C11 | O12 | 117.8° | 114.8° |
| C10 | C11 | O13 | 120.0° | 123.0° |
| C14 | C10 | H10 | 110.9° | 111.4° |
| C10 | C14 | C15 | 109.8° | 113.0° |
| C10 | C14 | H141 | 112.1° | 110.4° |
| C10 | C14 | H142 | 112.1° | 110.1° |
| O12 | C11 | O13 | 122.2° | 122.2° |
| C11 | O12 | H12 | 117.9° | 114.8° |
| C15 | C14 | H141 | 112.1° | 108.1° |
| C15 | C14 | H142 | 112.1° | 109.8° |
| C14 | C15 | C16 | 124.9° | 130.5° |
| C14 | C15 | N19 | 125.3° | 122.3° |
| H141 | C14 | H142 | 98.3° | 105.2° |
| C16 | C15 | N19 | 109.9° | 107.3° |
| C15 | C16 | N17 | 106.9° | 110.0° |
| C15 | C16 | H16 | 128.9° | 128.9° |
| C15 | N19 | C18 | 101.6° | 106.2° |
| C15 | N19 | C20 | 129.0° | 128.2° |
| N17 | C16 | H16 | 124.3° | 121.1° |
| C16 | N17 | C18 | 106.6° | 104.7° |
| N17 | C18 | N19 | 115.1° | 111.8° |
| N17 | C18 | H18 | 122.8° | 125.7° |
| N19 | C18 | H18 | 122.0° | 122.5° |
| C18 | N19 | C20 | 129.4° | 125.6° |
| N19 | C20 | C21 | 121.8° | 111.4° |
| N19 | C20 | H201 | 107.8° | 108.2° |
| N19 | C20 | H202 | 107.8° | 108.2° |
| C21 | C20 | H201 | 107.8° | 111.2° |
| C21 | C20 | H202 | 107.8° | 111.2° |
| C20 | C21 | C22 | 120.1° | 119.5° |
| C20 | C21 | C26 | 123.0° | 119.6° |
| H201 | C20 | H202 | 102.0° | 106.5° |
| C22 | C21 | C26 | 116.9° | 120.9° |
| C21 | C22 | C23 | 120.9° | 119.5° |
| C21 | C22 | H22 | 118.9° | 120.2° |
| C21 | C26 | C27 | 121.9° | 119.6° |
| C21 | C26 | H26 | 118.7° | 120.2° |
| C23 | C22 | H22 | 120.2° | 120.2° |
| C22 | C23 | CL24 | 121.2° | 120.0° |
| C22 | C23 | C25 | 121.2° | 120.0° |
| CL24 | C23 | C25 | 117.6° | 120.0° |
| C23 | C25 | C27 | 119.6° | 120.0° |
| C23 | C25 | H25 | 120.6° | 120.0° |
| C27 | C25 | H25 | 119.8° | 120.0° |
| C25 | C27 | C26 | 119.5° | 120.0° |
| C25 | C27 | CL28 | 118.3° | 120.0° |
| C27 | C26 | H26 | 119.4° | 120.3° |
| C26 | C27 | CL28 | 122.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 179.7° | 177.4° |
| O1 | C2 | C4 | C5 | 98.3° | 92.2° |
| O1 | C2 | C4 | N9 | 136.3° | 36.8° |
| O1 | C2 | C4 | HC4 | 17.6° | 150.0° |
| O1 | C2 | O3 | HO1 | 0.0° | 0.0° |
| O3 | C2 | C4 | C5 | 81.9° | 85.2° |
| O3 | C2 | C4 | N9 | 43.4° | 145.8° |
| O3 | C2 | C4 | HC4 | 162.1° | 32.6° |
| C2 | C4 | C5 | N9 | 128.5° | 129.5° |
| C2 | C4 | C5 | HC4 | 111.9° | 116.3° |
| C2 | C4 | N9 | HC4 | 112.4° | 114.0° |
| C2 | C4 | C5 | C6 | 3.1° | 179.1° |
| C2 | C4 | C5 | HC51 | 122.1° | 60.0° |
| C2 | C4 | C5 | HC52 | 128.4° | 54.2° |
| C2 | C4 | N9 | C10 | 86.4° | 60.4° |
| C2 | C4 | N9 | HN9 | 148.4° | 60.0° |
| C4 | C2 | O3 | HO1 | 179.7° | 177.4° |
| C5 | C4 | N9 | HC4 | 117.4° | 116.7° |
| C4 | C5 | C6 | HC51 | 125.3° | 120.9° |
| C4 | C5 | C6 | HC52 | 125.2° | 124.8° |
| C4 | C5 | HC51 | HC52 | 113.5° | 116.2° |
| C4 | C5 | C6 | C7 | 176.5° | 59.1° |
| C4 | C5 | C6 | C8 | 66.6° | 63.5° |
| C4 | C5 | C6 | HC6 | 53.8° | 175.8° |
| C5 | C4 | N9 | C10 | 143.5° | 170.3° |
| C5 | C4 | N9 | HN9 | 18.2° | 69.3° |
| N9 | C4 | C5 | C6 | 131.6° | 51.4° |
| N9 | C4 | C5 | HC51 | 6.3° | 69.4° |
| N9 | C4 | C5 | HC52 | 103.1° | 176.3° |
| C4 | N9 | C10 | HN9 | 125.3° | 121.3° |
| C4 | N9 | C10 | C11 | 47.7° | 58.6° |
| C4 | N9 | C10 | C14 | 173.2° | 178.6° |
| C4 | N9 | C10 | H10 | 67.4° | 57.3° |
| HC4 | C4 | C5 | C6 | 108.8° | 62.9° |
| HC4 | C4 | C5 | HC51 | 125.9° | 176.3° |
| HC4 | C4 | C5 | HC52 | 16.5° | 62.1° |
| HC4 | C4 | N9 | C10 | 26.1° | 53.6° |
| HC4 | C4 | N9 | HN9 | 99.2° | 174.0° |
| C6 | C5 | HC51 | HC52 | 113.5° | 116.5° |
| C5 | C6 | C7 | C8 | 119.8° | 125.2° |
| C5 | C6 | C7 | HC6 | 119.9° | 118.0° |
| C5 | C6 | C8 | HC6 | 120.0° | 121.4° |
| C5 | C6 | C7 | HC71 | 54.7° | 57.2° |
| C5 | C6 | C7 | HC72 | 180.0° | 63.2° |
| C5 | C6 | C7 | HC73 | 54.7° | 176.6° |
| C5 | C6 | C8 | HC81 | 54.7° | 50.4° |
| C5 | C6 | C8 | HC82 | 180.0° | 71.0° |
| C5 | C6 | C8 | HC83 | 54.7° | 170.6° |
| HC51 | C5 | C6 | C7 | 51.2° | 180.0° |
| HC51 | C5 | C6 | C8 | 168.1° | 57.4° |
| HC51 | C5 | C6 | HC6 | 71.5° | 63.3° |
| HC52 | C5 | C6 | C7 | 58.2° | 65.7° |
| HC52 | C5 | C6 | C8 | 58.6° | 171.7° |
| HC52 | C5 | C6 | HC6 | 179.0° | 51.0° |
| C7 | C6 | C8 | HC6 | 122.7° | 116.1° |
| C6 | C7 | HC71 | HC72 | 122.3° | 122.2° |
| C6 | C7 | HC71 | HC73 | 118.8° | 121.4° |
| C6 | C7 | HC72 | HC73 | 125.3° | 121.9° |
| C7 | C6 | C8 | HC81 | 62.5° | 72.0° |
| C7 | C6 | C8 | HC82 | 62.8° | 166.6° |
| C7 | C6 | C8 | HC83 | 172.0° | 48.2° |
| C8 | C6 | C7 | HC71 | 174.6° | 177.6° |
| C8 | C6 | C7 | HC72 | 60.2° | 62.1° |
| C8 | C6 | C7 | HC73 | 65.1° | 58.1° |
| C6 | C8 | HC81 | HC82 | 125.3° | 122.8° |
| C6 | C8 | HC81 | HC83 | 117.3° | 122.0° |
| C6 | C8 | HC82 | HC83 | 125.3° | 121.0° |
| HC6 | C6 | C7 | HC71 | 65.2° | 60.8° |
| HC6 | C6 | C7 | HC72 | 60.1° | 178.8° |
| HC6 | C6 | C7 | HC73 | 174.6° | 58.6° |
| HC6 | C6 | C8 | HC81 | 174.7° | 171.8° |
| HC6 | C6 | C8 | HC82 | 60.0° | 50.4° |
| HC6 | C6 | C8 | HC83 | 65.3° | 68.0° |
| HC71 | C7 | HC72 | HC73 | 109.5° | 116.1° |
| HC81 | C8 | HC82 | HC83 | 109.5° | 116.0° |
| N9 | C10 | C11 | C14 | 125.7° | 123.5° |
| N9 | C10 | C11 | H10 | 114.9° | 115.5° |
| N9 | C10 | C14 | H10 | 115.6° | 118.2° |
| N9 | C10 | C11 | O12 | 111.1° | 115.1° |
| N9 | C10 | C11 | O13 | 69.4° | 64.5° |
| N9 | C10 | C14 | C15 | 171.5° | 158.2° |
| N9 | C10 | C14 | H141 | 63.2° | 37.1° |
| N9 | C10 | C14 | H142 | 46.3° | 78.7° |
| HN9 | N9 | C10 | C11 | 77.7° | 180.0° |
| HN9 | N9 | C10 | C14 | 47.9° | 57.2° |
| HN9 | N9 | C10 | H10 | 167.3° | 64.1° |
| C11 | C10 | C14 | H10 | 115.8° | 118.3° |
| C10 | C11 | O12 | O13 | 179.5° | 179.6° |
| C10 | C11 | O12 | H12 | 180.0° | 179.6° |
| C11 | C10 | C14 | C15 | 59.9° | 78.3° |
| C11 | C10 | C14 | H141 | 65.4° | 160.6° |
| C11 | C10 | C14 | H142 | 174.9° | 44.8° |
| C14 | C10 | C11 | O12 | 123.2° | 121.4° |
| C14 | C10 | C11 | O13 | 56.3° | 59.0° |
| C10 | C14 | C15 | H141 | 125.3° | 122.4° |
| C10 | C14 | C15 | H142 | 125.3° | 123.4° |
| C10 | C14 | H141 | H142 | 118.0° | 118.8° |
| C10 | C14 | C15 | C16 | 53.7° | 90.1° |
| C10 | C14 | C15 | N19 | 126.0° | 90.0° |
| H10 | C10 | C11 | O12 | 3.8° | 0.4° |
| H10 | C10 | C11 | O13 | 175.7° | 180.0° |
| H10 | C10 | C14 | C15 | 55.9° | 40.0° |
| H10 | C10 | C14 | H141 | 178.8° | 81.1° |
| H10 | C10 | C14 | H142 | 69.3° | 163.1° |
| O13 | C11 | O12 | H12 | 0.5° | 0.0° |
| C15 | C14 | H141 | H142 | 118.0° | 117.2° |
| C14 | C15 | C16 | N19 | 179.7° | 179.9° |
| C14 | C15 | C16 | N17 | 179.5° | 179.9° |
| C14 | C15 | C16 | H16 | 0.5° | 0.0° |
| C14 | C15 | N19 | C18 | 179.5° | 180.0° |
| C14 | C15 | N19 | C20 | 0.4° | 0.0° |
| H141 | C14 | C15 | C16 | 178.9° | 147.5° |
| H141 | C14 | C15 | N19 | 0.7° | 32.4° |
| H142 | C14 | C15 | C16 | 71.6° | 33.2° |
| H142 | C14 | C15 | N19 | 108.7° | 146.7° |
| C15 | C16 | N17 | H16 | 180.0° | 179.9° |
| C15 | C16 | N17 | C18 | 0.1° | 0.0° |
| C16 | C15 | N19 | C18 | 0.2° | 0.0° |
| C16 | C15 | N19 | C20 | 179.9° | 180.0° |
| N19 | C15 | C16 | N17 | 0.2° | 0.0° |
| N19 | C15 | C16 | H16 | 179.8° | 179.9° |
| C15 | N19 | C18 | N17 | 0.2° | 0.0° |
| C15 | N19 | C18 | C20 | 179.8° | 180.0° |
| C15 | N19 | C18 | H18 | 179.8° | 180.0° |
| C15 | N19 | C20 | C21 | 79.1° | 90.0° |
| C15 | N19 | C20 | H201 | 155.7° | 32.5° |
| C15 | N19 | C20 | H202 | 46.2° | 147.5° |
| C16 | N17 | C18 | N19 | 0.0° | 0.0° |
| C16 | N17 | C18 | H18 | 180.0° | 180.0° |
| H16 | C16 | N17 | C18 | 179.9° | 180.0° |
| N17 | C18 | N19 | H18 | 180.0° | 180.0° |
| N17 | C18 | N19 | C20 | 180.0° | 179.9° |
| C18 | N19 | C20 | C21 | 101.1° | 90.0° |
| C18 | N19 | C20 | H201 | 24.1° | 147.5° |
| C18 | N19 | C20 | H202 | 133.6° | 32.5° |
| H18 | C18 | N19 | C20 | 0.0° | 0.0° |
| N19 | C20 | C21 | H201 | 125.2° | 120.8° |
| N19 | C20 | C21 | H202 | 125.3° | 120.8° |
| N19 | C20 | H201 | H202 | 113.4° | 116.1° |
| N19 | C20 | C21 | C22 | 29.0° | 45.0° |
| N19 | C20 | C21 | C26 | 150.9° | 135.1° |
| C21 | C20 | H201 | H202 | 113.4° | 121.2° |
| C20 | C21 | C22 | C26 | 179.9° | 179.9° |
| C20 | C21 | C22 | C23 | 180.0° | 179.9° |
| C20 | C21 | C22 | H22 | 0.1° | 0.0° |
| C20 | C21 | C26 | C27 | 179.9° | 179.9° |
| C20 | C21 | C26 | H26 | 0.1° | 0.1° |
| H201 | C20 | C21 | C22 | 96.3° | 165.8° |
| H201 | C20 | C21 | C26 | 83.8° | 14.3° |
| H202 | C20 | C21 | C22 | 154.2° | 75.8° |
| H202 | C20 | C21 | C26 | 25.7° | 104.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | CL24 | 179.9° | 180.0° |
| C21 | C22 | C23 | C25 | 0.1° | 0.0° |
| C22 | C21 | C26 | C27 | 0.0° | 0.0° |
| C22 | C21 | C26 | H26 | 180.0° | 180.0° |
| C26 | C21 | C22 | C23 | 0.1° | 0.0° |
| C26 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C26 | C27 | C25 | 0.1° | 0.0° |
| C21 | C26 | C27 | H26 | 180.0° | 179.9° |
| C21 | C26 | C27 | CL28 | 179.8° | 179.9° |
| C22 | C23 | CL24 | C25 | 179.8° | 180.0° |
| C22 | C23 | C25 | C27 | 0.1° | 0.0° |
| C22 | C23 | C25 | H25 | 179.9° | 180.0° |
| H22 | C22 | C23 | CL24 | 0.1° | 0.1° |
| H22 | C22 | C23 | C25 | 179.9° | 180.0° |
| CL24 | C23 | C25 | C27 | 179.9° | 180.0° |
| CL24 | C23 | C25 | H25 | 0.1° | 0.0° |
| C23 | C25 | C27 | H25 | 180.0° | 180.0° |
| C23 | C25 | C27 | C26 | 0.0° | 0.0° |
| C23 | C25 | C27 | CL28 | 179.9° | 179.9° |
| C25 | C27 | C26 | CL28 | 179.9° | 179.9° |
| C25 | C27 | C26 | H26 | 179.9° | 180.0° |
| H25 | C25 | C27 | C26 | 180.0° | 180.0° |
| H25 | C25 | C27 | CL28 | 0.1° | 0.1° |
| H26 | C26 | C27 | CL28 | 0.2° | 0.1° |
