RCA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C3 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.42Å | 1.47Å | Aromatic |
| C4 | H43 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C5 | N1 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C1 | N1 | sing | 1.35Å | 1.42Å | Aromatic |
| C1 | N2 | sing | 1.34Å | 1.41Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C2 | N2 | sing | 1.35Å | 1.44Å | Aromatic |
| N2 | H2 | sing | 0.97Å | 1.02Å | |
| C11 | N4 | sing | 1.46Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | C7 | sing | 1.53Å | 1.57Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| O4 | C10 | doub | 1.22Å | 1.23Å | |
| O3 | C9 | doub | 1.21Å | 1.23Å | |
| N4 | C10 | sing | 1.34Å | 1.42Å | |
| N4 | H4 | sing | 0.97Å | 1.02Å | |
| C10 | N3 | sing | 1.34Å | 1.43Å | |
| C12 | O5 | sing | 1.43Å | 1.41Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | C9 | sing | 1.51Å | 1.54Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| N3 | C9 | sing | 1.35Å | 1.42Å | |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C3 | 129.5° | 120.2° |
| O2 | C2 | N2 | 113.5° | 120.4° |
| C4 | C3 | C5 | 121.2° | 120.5° |
| C4 | C3 | C2 | 117.7° | 120.5° |
| C3 | C4 | H43 | 121.2° | 109.5° |
| C3 | C4 | H42 | 108.0° | 109.5° |
| C3 | C4 | H41 | 108.0° | 109.5° |
| C5 | C3 | C2 | 121.1° | 119.1° |
| C3 | C5 | N1 | 120.6° | 119.7° |
| C3 | C5 | C6 | 123.4° | 120.1° |
| C3 | C2 | N2 | 116.9° | 119.4° |
| H43 | C4 | H42 | 108.0° | 109.5° |
| H43 | C4 | H41 | 108.0° | 109.5° |
| H42 | C4 | H41 | 101.9° | 109.4° |
| N1 | C5 | C6 | 116.0° | 120.2° |
| C5 | N1 | C1 | 121.6° | 120.6° |
| C5 | N1 | H1 | 107.9° | 119.7° |
| C5 | C6 | C7 | 115.2° | 109.4° |
| C5 | C6 | H62 | 110.1° | 109.4° |
| C5 | C6 | H61 | 110.1° | 109.5° |
| N1 | C1 | N2 | 118.3° | 120.9° |
| N1 | C1 | O1 | 119.5° | 119.5° |
| C1 | N1 | H1 | 107.9° | 119.7° |
| N2 | C1 | O1 | 122.2° | 119.6° |
| C1 | N2 | C2 | 121.6° | 120.3° |
| C1 | N2 | H2 | 118.4° | 119.8° |
| C2 | N2 | H2 | 120.1° | 119.9° |
| N4 | C11 | C12 | 108.3° | 109.4° |
| N4 | C11 | C7 | 107.4° | 109.5° |
| N4 | C11 | H11 | 112.7° | 109.5° |
| C11 | N4 | C10 | 117.8° | 120.9° |
| C11 | N4 | H4 | 109.2° | 119.5° |
| C12 | C11 | C7 | 112.6° | 109.5° |
| C12 | C11 | H11 | 107.5° | 109.4° |
| C11 | C12 | O5 | 107.0° | 109.5° |
| C11 | C12 | H122 | 113.1° | 109.5° |
| C11 | C12 | H121 | 113.1° | 109.4° |
| C7 | C11 | H11 | 108.4° | 109.5° |
| C11 | C7 | C9 | 107.0° | 109.2° |
| C11 | C7 | C6 | 110.4° | 109.5° |
| C11 | C7 | C8 | 107.7° | 109.5° |
| O4 | C10 | N4 | 121.4° | 119.2° |
| O4 | C10 | N3 | 119.3° | 119.2° |
| O3 | C9 | C7 | 125.2° | 120.0° |
| O3 | C9 | N3 | 114.2° | 120.1° |
| C10 | N4 | H4 | 109.2° | 119.6° |
| N4 | C10 | N3 | 119.2° | 121.6° |
| C10 | N3 | C9 | 121.2° | 121.0° |
| C10 | N3 | H3 | 119.9° | 119.5° |
| O5 | C12 | H122 | 113.1° | 109.5° |
| O5 | C12 | H121 | 113.1° | 109.5° |
| C12 | O5 | H5 | 107.0° | 106.8° |
| H122 | C12 | H121 | 97.3° | 109.4° |
| C9 | C7 | C6 | 113.0° | 109.5° |
| C9 | C7 | C8 | 107.7° | 109.5° |
| C7 | C9 | N3 | 115.7° | 119.9° |
| C6 | C7 | C8 | 110.8° | 109.5° |
| C7 | C6 | H62 | 110.1° | 109.5° |
| C7 | C6 | H61 | 110.1° | 109.5° |
| C7 | C8 | H83 | 107.7° | 109.5° |
| C7 | C8 | H82 | 112.9° | 109.5° |
| C7 | C8 | H81 | 112.9° | 109.5° |
| C9 | N3 | H3 | 118.9° | 119.5° |
| H62 | C6 | H61 | 100.1° | 109.5° |
| H83 | C8 | H82 | 112.8° | 109.5° |
| H83 | C8 | H81 | 112.9° | 109.5° |
| H82 | C8 | H81 | 97.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C3 | C4 | 0.6° | 0.2° |
| O2 | C2 | C3 | C5 | 179.5° | 179.9° |
| O2 | C2 | C3 | N2 | 179.5° | 179.5° |
| O2 | C2 | N2 | C1 | 179.7° | 179.9° |
| O2 | C2 | N2 | H2 | 0.3° | 0.2° |
| C4 | C3 | C5 | C2 | 179.8° | 179.7° |
| C3 | C4 | H43 | H42 | 125.2° | 120.0° |
| C3 | C4 | H43 | H41 | 125.2° | 120.0° |
| C3 | C4 | H42 | H41 | 113.6° | 120.0° |
| C4 | C3 | C5 | N1 | 179.9° | 180.0° |
| C4 | C3 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C2 | N2 | 179.9° | 179.7° |
| C5 | C3 | C4 | H43 | 180.0° | 174.5° |
| C5 | C3 | C4 | H42 | 54.8° | 65.5° |
| C5 | C3 | C4 | H41 | 54.8° | 54.5° |
| C3 | C5 | N1 | C6 | 179.6° | 180.0° |
| C3 | C5 | N1 | C1 | 0.1° | 0.0° |
| C3 | C5 | N1 | H1 | 125.4° | 180.0° |
| C5 | C3 | C2 | N2 | 0.1° | 0.6° |
| C3 | C5 | C6 | C7 | 122.8° | 92.3° |
| C3 | C5 | C6 | H62 | 111.9° | 147.7° |
| C3 | C5 | C6 | H61 | 2.5° | 27.7° |
| C2 | C3 | C4 | H43 | 0.2° | 5.8° |
| C2 | C3 | C4 | H42 | 125.1° | 114.2° |
| C2 | C3 | C4 | H41 | 125.4° | 125.8° |
| C2 | C3 | C5 | N1 | 0.0° | 0.3° |
| C2 | C3 | C5 | C6 | 179.6° | 179.8° |
| C3 | C2 | N2 | C1 | 0.2° | 0.6° |
| C3 | C2 | N2 | H2 | 179.8° | 179.7° |
| H43 | C4 | H42 | H41 | 113.7° | 119.9° |
| C5 | N1 | C1 | H1 | 125.3° | 180.0° |
| C5 | N1 | C1 | N2 | 0.2° | 0.0° |
| C5 | N1 | C1 | O1 | 179.9° | 180.0° |
| N1 | C5 | C6 | C7 | 56.8° | 87.7° |
| N1 | C5 | C6 | H62 | 68.5° | 32.3° |
| N1 | C5 | C6 | H61 | 177.9° | 152.3° |
| C6 | C5 | N1 | C1 | 179.5° | 180.0° |
| C6 | C5 | N1 | H1 | 54.3° | 0.0° |
| C5 | C6 | C7 | C11 | 161.0° | 173.5° |
| C5 | C6 | C7 | C9 | 79.2° | 66.8° |
| C5 | C6 | C7 | H62 | 125.3° | 119.9° |
| C5 | C6 | C7 | H61 | 125.3° | 120.0° |
| C5 | C6 | C7 | C8 | 41.8° | 53.4° |
| C5 | C6 | H62 | H61 | 115.9° | 120.0° |
| N1 | C1 | N2 | O1 | 179.8° | 180.0° |
| N1 | C1 | N2 | C2 | 0.3° | 0.3° |
| N1 | C1 | N2 | H2 | 179.7° | 180.0° |
| N2 | C1 | N1 | H1 | 125.5° | 180.0° |
| C1 | N2 | C2 | H2 | 180.0° | 179.7° |
| O1 | C1 | N1 | H1 | 54.7° | 0.0° |
| O1 | C1 | N2 | C2 | 179.9° | 179.7° |
| O1 | C1 | N2 | H2 | 0.1° | 0.0° |
| N4 | C11 | C12 | C7 | 118.7° | 120.1° |
| N4 | C11 | C12 | H11 | 122.0° | 120.0° |
| N4 | C11 | C7 | H11 | 122.0° | 120.1° |
| C11 | N4 | C10 | O4 | 179.6° | 174.3° |
| C11 | N4 | C10 | H4 | 125.2° | 180.0° |
| C11 | N4 | C10 | N3 | 3.4° | 5.7° |
| N4 | C11 | C12 | O5 | 117.5° | 60.0° |
| N4 | C11 | C12 | H122 | 7.8° | 60.1° |
| N4 | C11 | C12 | H121 | 117.2° | 180.0° |
| N4 | C11 | C7 | C9 | 62.4° | 46.7° |
| N4 | C11 | C7 | C6 | 174.2° | 166.6° |
| N4 | C11 | C7 | C8 | 53.0° | 73.3° |
| C12 | C11 | C7 | H11 | 118.8° | 120.0° |
| C12 | C11 | N4 | C10 | 77.7° | 84.2° |
| C12 | C11 | N4 | H4 | 157.1° | 95.8° |
| C11 | C12 | O5 | H122 | 125.3° | 120.0° |
| C11 | C12 | O5 | H121 | 125.2° | 120.0° |
| C11 | C12 | H122 | H121 | 119.0° | 119.9° |
| C11 | C12 | O5 | H5 | 180.0° | 180.0° |
| C12 | C11 | C7 | C9 | 56.8° | 73.3° |
| C12 | C11 | C7 | C6 | 66.6° | 46.6° |
| C12 | C11 | C7 | C8 | 172.2° | 166.7° |
| C11 | C7 | C9 | O3 | 162.6° | 145.8° |
| C7 | C11 | N4 | C10 | 44.3° | 35.8° |
| C7 | C11 | N4 | H4 | 81.0° | 144.2° |
| C7 | C11 | C12 | O5 | 123.8° | 180.0° |
| C7 | C11 | C12 | H122 | 110.9° | 60.0° |
| C7 | C11 | C12 | H121 | 1.5° | 60.0° |
| C11 | C7 | C9 | C6 | 121.7° | 119.9° |
| C11 | C7 | C9 | C8 | 115.5° | 119.9° |
| C11 | C7 | C6 | C8 | 119.2° | 120.1° |
| C11 | C7 | C9 | N3 | 43.8° | 34.2° |
| C11 | C7 | C6 | H62 | 73.7° | 66.6° |
| C11 | C7 | C6 | H61 | 35.8° | 53.5° |
| C11 | C7 | C8 | H83 | 180.0° | 171.5° |
| C11 | C7 | C8 | H82 | 54.8° | 68.4° |
| C11 | C7 | C8 | H81 | 54.8° | 51.5° |
| H11 | C11 | N4 | C10 | 163.5° | 155.9° |
| H11 | C11 | N4 | H4 | 38.3° | 24.2° |
| H11 | C11 | C12 | O5 | 4.5° | 60.0° |
| H11 | C11 | C12 | H122 | 129.8° | 179.9° |
| H11 | C11 | C12 | H121 | 120.7° | 60.0° |
| H11 | C11 | C7 | C9 | 175.5° | 166.7° |
| H11 | C11 | C7 | C6 | 52.1° | 73.3° |
| H11 | C11 | C7 | C8 | 69.0° | 46.8° |
| O4 | C10 | N4 | N3 | 177.0° | 180.0° |
| O4 | C10 | N4 | H4 | 55.2° | 5.7° |
| O4 | C10 | N3 | C9 | 157.7° | 167.9° |
| O4 | C10 | N3 | H3 | 22.2° | 12.0° |
| O3 | C9 | N3 | C10 | 159.9° | 175.6° |
| O3 | C9 | C7 | N3 | 153.6° | 180.0° |
| O3 | C9 | C7 | C6 | 40.9° | 25.9° |
| O3 | C9 | C7 | C8 | 81.9° | 94.2° |
| O3 | C9 | N3 | H3 | 20.1° | 4.4° |
| N4 | C10 | N3 | C9 | 19.3° | 12.1° |
| N4 | C10 | N3 | H3 | 160.7° | 168.0° |
| H4 | N4 | C10 | N3 | 121.8° | 174.4° |
| C10 | N3 | C9 | C7 | 3.3° | 4.4° |
| C10 | N3 | C9 | H3 | 179.9° | 180.0° |
| O5 | C12 | H122 | H121 | 119.1° | 120.0° |
| H122 | C12 | O5 | H5 | 54.8° | 60.0° |
| H121 | C12 | O5 | H5 | 54.7° | 60.0° |
| C9 | C7 | C6 | C8 | 121.0° | 120.2° |
| C7 | C9 | N3 | H3 | 176.6° | 175.6° |
| C9 | C7 | C6 | H62 | 46.1° | 53.1° |
| C9 | C7 | C6 | H61 | 155.5° | 173.2° |
| C9 | C7 | C8 | H83 | 64.9° | 68.7° |
| C9 | C7 | C8 | H82 | 60.2° | 51.3° |
| C9 | C7 | C8 | H81 | 169.8° | 171.3° |
| C6 | C7 | C9 | N3 | 165.5° | 154.1° |
| C7 | C6 | H62 | H61 | 116.0° | 120.1° |
| C6 | C7 | C8 | H83 | 59.2° | 51.5° |
| C6 | C7 | C8 | H82 | 175.6° | 171.5° |
| C6 | C7 | C8 | H81 | 66.1° | 68.5° |
| C8 | C7 | C9 | N3 | 71.7° | 85.8° |
| C8 | C7 | C6 | H62 | 167.0° | 173.3° |
| C8 | C7 | C6 | H61 | 83.5° | 66.6° |
| C7 | C8 | H83 | H82 | 125.2° | 120.0° |
| C7 | C8 | H83 | H81 | 125.3° | 120.0° |
| C7 | C8 | H82 | H81 | 118.9° | 120.0° |
| H83 | C8 | H82 | H81 | 118.8° | 120.0° |
