CCB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| N1 | C5 | sing | 1.46Å | 1.44Å | |
| N1 | C6 | sing | 1.47Å | 1.41Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C5 | C7 | sing | 1.54Å | 1.49Å | |
| C5 | C10 | sing | 1.54Å | 1.49Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | C20 | sing | 1.54Å | 1.49Å | |
| C6 | C22 | sing | 1.54Å | 1.50Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.54Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C20 | C21 | sing | 1.54Å | 1.49Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C21 | C22 | sing | 1.54Å | 1.49Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 121.5° | 120.0° |
| C2 | N1 | C6 | 117.1° | 120.0° |
| N1 | C2 | O3 | 123.0° | 120.0° |
| N1 | C2 | H2 | 123.0° | 120.0° |
| C5 | N1 | C6 | 121.3° | 120.0° |
| N1 | C5 | C7 | 116.7° | 110.0° |
| N1 | C5 | C10 | 113.2° | 110.0° |
| N1 | C5 | H5 | 100.2° | 110.0° |
| N1 | C6 | C20 | 136.1° | 113.6° |
| N1 | C6 | C22 | 128.4° | 113.6° |
| N1 | C6 | H6 | 59.2° | 112.9° |
| O3 | C2 | H2 | 114.0° | 120.0° |
| C7 | C5 | C10 | 105.2° | 106.6° |
| C7 | C5 | H5 | 109.0° | 110.0° |
| C5 | C7 | C8 | 103.1° | 104.2° |
| C5 | C7 | H71 | 114.6° | 110.5° |
| C5 | C7 | H72 | 114.7° | 110.5° |
| C10 | C5 | H5 | 112.8° | 110.1° |
| C5 | C10 | C9 | 104.0° | 106.6° |
| C5 | C10 | H101 | 114.3° | 110.0° |
| C5 | C10 | H102 | 114.3° | 110.0° |
| C20 | C6 | C22 | 86.3° | 87.1° |
| C20 | C6 | H6 | 121.0° | 113.7° |
| C6 | C20 | C21 | 87.6° | 87.1° |
| C6 | C20 | H201 | 121.1° | 113.7° |
| C6 | C20 | H202 | 121.1° | 113.6° |
| C22 | C6 | H6 | 131.6° | 113.6° |
| C6 | C22 | C21 | 87.0° | 87.1° |
| C6 | C22 | H221 | 121.3° | 113.7° |
| C6 | C22 | H222 | 121.4° | 113.6° |
| C8 | C7 | H71 | 114.6° | 110.5° |
| C8 | C7 | H72 | 114.6° | 110.5° |
| C7 | C8 | C9 | 106.9° | 102.7° |
| C7 | C8 | H81 | 113.2° | 110.7° |
| C7 | C8 | H82 | 113.2° | 110.8° |
| H71 | C7 | H72 | 95.8° | 110.5° |
| C9 | C8 | H81 | 113.2° | 110.8° |
| C9 | C8 | H82 | 113.2° | 110.8° |
| C8 | C9 | C10 | 105.8° | 104.2° |
| C8 | C9 | H91 | 113.6° | 110.5° |
| C8 | C9 | H92 | 113.6° | 110.5° |
| H81 | C8 | H82 | 97.3° | 110.8° |
| C10 | C9 | H91 | 113.6° | 110.5° |
| C10 | C9 | H92 | 113.6° | 110.5° |
| C9 | C10 | H101 | 114.3° | 110.1° |
| C9 | C10 | H102 | 114.3° | 110.1° |
| H91 | C9 | H92 | 96.9° | 110.6° |
| H101 | C10 | H102 | 96.2° | 110.0° |
| C21 | C20 | H201 | 121.1° | 113.6° |
| C21 | C20 | H202 | 121.1° | 113.6° |
| C20 | C21 | C22 | 86.8° | 87.1° |
| C20 | C21 | H211 | 121.4° | 113.7° |
| C20 | C21 | H212 | 121.4° | 113.6° |
| H201 | C20 | H202 | 88.7° | 112.9° |
| C22 | C21 | H211 | 121.4° | 113.6° |
| C22 | C21 | H212 | 121.4° | 113.7° |
| C21 | C22 | H221 | 121.3° | 113.7° |
| C21 | C22 | H222 | 121.3° | 113.6° |
| H211 | C21 | H212 | 88.3° | 112.9° |
| H221 | C22 | H222 | 88.4° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C5 | C6 | 179.4° | 180.0° |
| N1 | C2 | O3 | H2 | 180.0° | 179.7° |
| C2 | N1 | C5 | C7 | 103.4° | 57.1° |
| C2 | N1 | C5 | C10 | 134.3° | 60.0° |
| C2 | N1 | C5 | H5 | 14.0° | 178.5° |
| C2 | N1 | C6 | C20 | 123.3° | 136.9° |
| C2 | N1 | C6 | C22 | 101.9° | 125.5° |
| C2 | N1 | C6 | H6 | 19.0° | 5.7° |
| C5 | N1 | C2 | O3 | 0.5° | 175.0° |
| C5 | N1 | C2 | H2 | 179.5° | 4.8° |
| N1 | C5 | C7 | C10 | 126.4° | 119.2° |
| N1 | C5 | C7 | H5 | 112.5° | 121.4° |
| N1 | C5 | C10 | H5 | 112.9° | 121.5° |
| C5 | N1 | C6 | C20 | 57.3° | 43.0° |
| C5 | N1 | C6 | C22 | 77.5° | 54.5° |
| C5 | N1 | C6 | H6 | 161.6° | 174.3° |
| N1 | C5 | C7 | C8 | 163.6° | 142.9° |
| N1 | C5 | C7 | H71 | 71.1° | 24.2° |
| N1 | C5 | C7 | H72 | 38.3° | 98.5° |
| N1 | C5 | C10 | C9 | 166.7° | 119.3° |
| N1 | C5 | C10 | H101 | 41.4° | 121.4° |
| N1 | C5 | C10 | H102 | 68.1° | 0.1° |
| C6 | N1 | C2 | O3 | 179.9° | 5.1° |
| C6 | N1 | C2 | H2 | 0.1° | 175.2° |
| C6 | N1 | C5 | C7 | 75.9° | 122.8° |
| C6 | N1 | C5 | C10 | 46.3° | 120.0° |
| C6 | N1 | C5 | H5 | 166.7° | 1.4° |
| N1 | C6 | C20 | C22 | 146.1° | 114.6° |
| N1 | C6 | C20 | H6 | 76.4° | 130.9° |
| N1 | C6 | C22 | H6 | 80.2° | 130.8° |
| N1 | C6 | C20 | C21 | 172.2° | 140.0° |
| N1 | C6 | C20 | H201 | 62.5° | 25.4° |
| N1 | C6 | C20 | H202 | 47.0° | 105.5° |
| N1 | C6 | C22 | C21 | 176.6° | 140.0° |
| N1 | C6 | C22 | H221 | 51.3° | 105.4° |
| N1 | C6 | C22 | H222 | 58.2° | 25.4° |
| C7 | C5 | C10 | H5 | 118.6° | 119.3° |
| C5 | C7 | C8 | H71 | 125.3° | 118.7° |
| C5 | C7 | C8 | H72 | 125.3° | 118.7° |
| C5 | C7 | H71 | H72 | 120.5° | 122.6° |
| C5 | C7 | C8 | C9 | 22.1° | 38.0° |
| C5 | C7 | C8 | H81 | 103.2° | 80.4° |
| C5 | C7 | C8 | H82 | 147.3° | 156.3° |
| C7 | C5 | C10 | C9 | 38.2° | 0.0° |
| C7 | C5 | C10 | H101 | 87.0° | 119.3° |
| C7 | C5 | C10 | H102 | 163.5° | 119.3° |
| C10 | C5 | C7 | C8 | 37.2° | 23.6° |
| C10 | C5 | C7 | H71 | 162.5° | 95.1° |
| C10 | C5 | C7 | H72 | 88.0° | 142.3° |
| C5 | C10 | C9 | C8 | 23.5° | 23.6° |
| C5 | C10 | C9 | H101 | 125.2° | 119.3° |
| C5 | C10 | C9 | H102 | 125.3° | 119.3° |
| C5 | C10 | C9 | H91 | 101.7° | 142.3° |
| C5 | C10 | C9 | H92 | 148.8° | 95.0° |
| C5 | C10 | H101 | H102 | 120.2° | 121.4° |
| H5 | C5 | C7 | C8 | 83.9° | 95.7° |
| H5 | C5 | C7 | H71 | 41.3° | 145.6° |
| H5 | C5 | C7 | H72 | 150.8° | 23.0° |
| H5 | C5 | C10 | C9 | 80.4° | 119.3° |
| H5 | C5 | C10 | H101 | 154.3° | 0.0° |
| H5 | C5 | C10 | H102 | 44.8° | 121.4° |
| C20 | C6 | C22 | H6 | 129.3° | 114.6° |
| C6 | C20 | C21 | H201 | 125.3° | 114.6° |
| C6 | C20 | C21 | H202 | 125.3° | 114.6° |
| C6 | C20 | H201 | H202 | 126.1° | 131.3° |
| C20 | C6 | C22 | C21 | 26.1° | 25.4° |
| C6 | C20 | C21 | H211 | 98.9° | 89.1° |
| C6 | C20 | C21 | H212 | 151.7° | 140.0° |
| C20 | C6 | C22 | H221 | 99.1° | 140.0° |
| C20 | C6 | C22 | H222 | 151.4° | 89.1° |
| C22 | C6 | C20 | H201 | 151.3° | 89.1° |
| C22 | C6 | C20 | H202 | 99.2° | 139.9° |
| C6 | C22 | C21 | H221 | 125.2° | 114.6° |
| C6 | C22 | C21 | H222 | 125.3° | 114.5° |
| C6 | C22 | C21 | H211 | 99.2° | 89.2° |
| C6 | C22 | C21 | H212 | 151.3° | 140.0° |
| C6 | C22 | H221 | H222 | 126.4° | 131.2° |
| H6 | C6 | C20 | C21 | 111.4° | 89.2° |
| H6 | C6 | C20 | H201 | 13.8° | 156.3° |
| H6 | C6 | C20 | H202 | 123.3° | 25.4° |
| H6 | C6 | C22 | C21 | 103.2° | 89.2° |
| H6 | C6 | C22 | H221 | 131.6° | 25.4° |
| H6 | C6 | C22 | H222 | 22.1° | 156.3° |
| C8 | C7 | H71 | H72 | 120.5° | 122.6° |
| C7 | C8 | C9 | H81 | 125.3° | 118.3° |
| C7 | C8 | C9 | H82 | 125.3° | 118.3° |
| C7 | C8 | H81 | H82 | 119.1° | 123.3° |
| C7 | C8 | C9 | C10 | 0.9° | 37.9° |
| C7 | C8 | C9 | H91 | 124.4° | 156.6° |
| C7 | C8 | C9 | H92 | 126.1° | 80.7° |
| H71 | C7 | C8 | C9 | 147.3° | 80.7° |
| H71 | C7 | C8 | H81 | 22.0° | 160.9° |
| H71 | C7 | C8 | H82 | 87.4° | 37.6° |
| H72 | C7 | C8 | C9 | 103.2° | 156.6° |
| H72 | C7 | C8 | H81 | 131.5° | 38.3° |
| H72 | C7 | C8 | H82 | 22.0° | 85.0° |
| C9 | C8 | H81 | H82 | 119.1° | 123.4° |
| C8 | C9 | C10 | H91 | 125.3° | 118.6° |
| C8 | C9 | C10 | H92 | 125.3° | 118.7° |
| C8 | C9 | H91 | H92 | 119.5° | 122.6° |
| C8 | C9 | C10 | H101 | 101.7° | 95.7° |
| C8 | C9 | C10 | H102 | 148.8° | 142.9° |
| H81 | C8 | C9 | C10 | 126.1° | 80.3° |
| H81 | C8 | C9 | H91 | 0.9° | 38.3° |
| H81 | C8 | C9 | H92 | 108.6° | 161.0° |
| H82 | C8 | C9 | C10 | 124.4° | 156.3° |
| H82 | C8 | C9 | H91 | 110.3° | 85.1° |
| H82 | C8 | C9 | H92 | 0.8° | 37.6° |
| C10 | C9 | H91 | H92 | 119.5° | 122.6° |
| C9 | C10 | H101 | H102 | 120.2° | 121.4° |
| H91 | C9 | C10 | H101 | 133.0° | 23.0° |
| H91 | C9 | C10 | H102 | 23.5° | 98.4° |
| H92 | C9 | C10 | H101 | 23.5° | 145.7° |
| H92 | C9 | C10 | H102 | 85.9° | 24.3° |
| C21 | C20 | H201 | H202 | 126.1° | 131.2° |
| C20 | C21 | C22 | H211 | 125.3° | 114.6° |
| C20 | C21 | C22 | H212 | 125.2° | 114.5° |
| C20 | C21 | H211 | H212 | 126.3° | 131.3° |
| C20 | C21 | C22 | H221 | 99.2° | 140.0° |
| C20 | C21 | C22 | H222 | 151.3° | 89.1° |
| H201 | C20 | C21 | C22 | 151.6° | 89.2° |
| H201 | C20 | C21 | H211 | 26.3° | 156.3° |
| H201 | C20 | C21 | H212 | 83.1° | 25.4° |
| H202 | C20 | C21 | C22 | 98.9° | 140.0° |
| H202 | C20 | C21 | H211 | 135.8° | 25.5° |
| H202 | C20 | C21 | H212 | 26.4° | 105.4° |
| C22 | C21 | H211 | H212 | 126.4° | 131.2° |
| C21 | C22 | H221 | H222 | 126.3° | 131.3° |
| H211 | C21 | C22 | H221 | 135.5° | 25.4° |
| H211 | C21 | C22 | H222 | 26.1° | 156.3° |
| H212 | C21 | C22 | H221 | 26.0° | 105.4° |
| H212 | C21 | C22 | H222 | 83.4° | 25.5° |
