R6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | N3 | sing | 1.47Å | 1.35Å | |
| C31 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.35Å | 1.31Å | Aromatic |
| N3 | C29 | doub | 1.32Å | 1.39Å | Aromatic |
| O2 | RU | sing | 1.84Å | 1.24Å | |
| C32 | N4 | sing | 1.35Å | 1.33Å | Aromatic |
| O3 | RU | sing | 1.84Å | 1.90Å | |
| C29 | RU | sing | 1.99Å | 2.10Å | |
| C29 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| RU | O1 | sing | 1.84Å | 2.17Å | |
| N4 | C33 | sing | 1.46Å | 1.32Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C33 | H4 | sing | 1.09Å | 1.10Å | |
| C33 | H5 | sing | 1.09Å | 1.10Å | |
| C33 | H6 | sing | 1.09Å | 1.10Å | |
| C32 | H7 | sing | 1.08Å | 1.08Å | |
| C31 | H8 | sing | 1.08Å | 1.08Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | N3 | C31 | 115.0° | 125.8° |
| C30 | N3 | C29 | 138.4° | 125.9° |
| N3 | C30 | H9 | 109.5° | 109.5° |
| N3 | C30 | H10 | 109.5° | 109.4° |
| N3 | C30 | H11 | 109.5° | 109.5° |
| N3 | C31 | C32 | 108.9° | 107.3° |
| C31 | N3 | C29 | 106.6° | 108.3° |
| N3 | C31 | H8 | 125.6° | 126.3° |
| C31 | C32 | N4 | 107.3° | 107.4° |
| C31 | C32 | H7 | 126.4° | 126.3° |
| C32 | C31 | H8 | 125.5° | 126.4° |
| N3 | C29 | RU | 111.1° | 125.6° |
| N3 | C29 | N4 | 105.2° | 108.8° |
| O2 | RU | O3 | 88.0° | 109.5° |
| O2 | RU | C29 | 82.1° | 109.5° |
| O2 | RU | O1 | 95.8° | 109.5° |
| RU | O2 | H2 | 109.5° | 113.9° |
| C32 | N4 | C29 | 111.9° | 108.2° |
| C32 | N4 | C33 | 117.8° | 125.9° |
| N4 | C32 | H7 | 126.3° | 126.4° |
| O3 | RU | C29 | 86.4° | 109.5° |
| O3 | RU | O1 | 90.4° | 109.5° |
| RU | O3 | H3 | 109.5° | 114.0° |
| RU | C29 | N4 | 142.4° | 125.6° |
| C29 | RU | O1 | 176.1° | 109.5° |
| C29 | N4 | C33 | 130.3° | 125.9° |
| RU | O1 | H1 | 109.5° | 114.1° |
| N4 | C33 | H4 | 109.5° | 109.5° |
| N4 | C33 | H5 | 109.4° | 109.5° |
| N4 | C33 | H6 | 109.5° | 109.5° |
| H4 | C33 | H5 | 109.5° | 109.4° |
| H4 | C33 | H6 | 109.5° | 109.5° |
| H5 | C33 | H6 | 109.5° | 109.5° |
| H9 | C30 | H10 | 109.5° | 109.5° |
| H9 | C30 | H11 | 109.4° | 109.6° |
| H10 | C30 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | N3 | C31 | C29 | 178.9° | 180.0° |
| C30 | N3 | C31 | C32 | 179.8° | 180.0° |
| C30 | N3 | C29 | RU | 8.6° | 0.1° |
| C30 | N3 | C29 | N4 | 178.3° | 179.9° |
| C30 | N3 | C31 | H8 | 0.2° | 0.1° |
| N3 | C30 | H9 | H10 | 120.0° | 119.9° |
| N3 | C30 | H9 | H11 | 120.0° | 120.1° |
| N3 | C30 | H10 | H11 | 120.0° | 120.0° |
| N3 | C31 | C32 | H8 | 180.0° | 179.9° |
| N3 | C31 | C32 | N4 | 1.1° | 0.1° |
| C31 | N3 | C29 | RU | 172.9° | 179.9° |
| C31 | N3 | C29 | N4 | 3.2° | 0.2° |
| N3 | C31 | C32 | H7 | 178.9° | 179.9° |
| C31 | N3 | C30 | H9 | 180.0° | 90.1° |
| C31 | N3 | C30 | H10 | 60.0° | 150.0° |
| C31 | N3 | C30 | H11 | 60.0° | 30.0° |
| C32 | C31 | N3 | C29 | 1.3° | 0.0° |
| C31 | C32 | N4 | H7 | 180.0° | 180.0° |
| C31 | C32 | N4 | C29 | 3.3° | 0.2° |
| C31 | C32 | N4 | C33 | 179.9° | 180.0° |
| N3 | C29 | RU | O2 | 15.8° | 150.0° |
| N3 | C29 | N4 | C32 | 4.0° | 0.2° |
| N3 | C29 | RU | O3 | 104.3° | 29.9° |
| N3 | C29 | RU | N4 | 163.6° | 180.0° |
| N3 | C29 | RU | O1 | 71.7° | 90.1° |
| N3 | C29 | N4 | C33 | 179.6° | 180.0° |
| C29 | N3 | C31 | H8 | 178.7° | 180.0° |
| C29 | N3 | C30 | H9 | 1.5° | 90.0° |
| C29 | N3 | C30 | H10 | 121.5° | 30.0° |
| C29 | N3 | C30 | H11 | 118.4° | 149.9° |
| O2 | RU | O3 | C29 | 82.2° | 120.0° |
| O2 | RU | O3 | O1 | 95.8° | 120.0° |
| O2 | RU | C29 | O1 | 55.9° | 120.0° |
| O2 | RU | C29 | N4 | 147.8° | 30.0° |
| O2 | RU | O1 | H1 | 180.0° | 179.9° |
| O2 | RU | O3 | H3 | 180.0° | 59.9° |
| C32 | N4 | C29 | RU | 168.2° | 179.8° |
| C32 | N4 | C29 | C33 | 176.3° | 179.8° |
| C32 | N4 | C33 | H4 | 180.0° | 90.3° |
| C32 | N4 | C33 | H5 | 60.0° | 29.7° |
| C32 | N4 | C33 | H6 | 60.0° | 149.7° |
| N4 | C32 | C31 | H8 | 178.9° | 179.8° |
| O3 | RU | C29 | O1 | 32.6° | 120.0° |
| O3 | RU | C29 | N4 | 59.3° | 150.0° |
| O3 | RU | O1 | H1 | 91.9° | 60.0° |
| O3 | RU | O2 | H2 | 180.0° | 60.0° |
| RU | C29 | N4 | C33 | 15.5° | 0.0° |
| C29 | RU | O1 | H1 | 124.4° | 60.0° |
| C29 | RU | O2 | H2 | 93.3° | 60.0° |
| C29 | RU | O3 | H3 | 97.8° | 179.9° |
| N4 | C29 | RU | O1 | 91.8° | 90.0° |
| C29 | N4 | C33 | H4 | 3.8° | 90.0° |
| C29 | N4 | C33 | H5 | 116.2° | 150.1° |
| C29 | N4 | C33 | H6 | 123.8° | 30.0° |
| C29 | N4 | C32 | H7 | 176.7° | 179.8° |
| O1 | RU | O2 | H2 | 89.9° | 180.0° |
| O1 | RU | O3 | H3 | 84.3° | 60.1° |
| N4 | C33 | H4 | H5 | 120.0° | 120.0° |
| N4 | C33 | H4 | H6 | 120.0° | 120.0° |
| N4 | C33 | H5 | H6 | 120.0° | 120.1° |
| C33 | N4 | C32 | H7 | 0.2° | 0.0° |
| H4 | C33 | H5 | H6 | 120.0° | 120.0° |
| H7 | C32 | C31 | H8 | 1.1° | 0.2° |
| H9 | C30 | H10 | H11 | 120.0° | 120.1° |
