T9L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C32 | C31 | doub | 1.35Å | 1.31Å | Aromatic |
| C32 | N4 | sing | 1.35Å | 1.33Å | Aromatic |
| C33 | N4 | sing | 1.47Å | 1.32Å | |
| C31 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| N4 | C29 | sing | 1.32Å | 1.33Å | Aromatic |
| C29 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C29 | RU | sing | 1.99Å | 2.09Å | |
| N3 | C30 | sing | 1.46Å | 1.34Å | |
| O3 | RU | sing | 1.84Å | 1.77Å | |
| RU | O1 | sing | 1.84Å | 2.15Å | |
| RU | O4 | sing | 1.84Å | 2.23Å | |
| RU | O2 | sing | 1.84Å | 2.23Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| O4 | H2 | sing | 0.97Å | 0.95Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C33 | H5 | sing | 1.09Å | 1.10Å | |
| C33 | H6 | sing | 1.09Å | 1.10Å | |
| C33 | H7 | sing | 1.09Å | 1.10Å | |
| C32 | H8 | sing | 1.08Å | 1.08Å | |
| C31 | H9 | sing | 1.08Å | 1.08Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C32 | N4 | 105.5° | 107.3° |
| C32 | C31 | N3 | 113.7° | 107.3° |
| C31 | C32 | H8 | 127.2° | 126.4° |
| C32 | C31 | H9 | 123.2° | 126.3° |
| C32 | N4 | C33 | 122.5° | 125.9° |
| C32 | N4 | C29 | 108.4° | 108.3° |
| N4 | C32 | H8 | 127.2° | 126.3° |
| C33 | N4 | C29 | 129.2° | 125.9° |
| N4 | C33 | H5 | 109.5° | 109.5° |
| N4 | C33 | H6 | 109.5° | 109.4° |
| N4 | C33 | H7 | 109.5° | 109.5° |
| C31 | N3 | C29 | 100.6° | 108.3° |
| C31 | N3 | C30 | 125.2° | 125.9° |
| N3 | C31 | H9 | 123.1° | 126.4° |
| N4 | C29 | N3 | 111.8° | 108.8° |
| N4 | C29 | RU | 120.1° | 125.6° |
| N3 | C29 | RU | 126.3° | 125.6° |
| C29 | N3 | C30 | 134.1° | 125.8° |
| C29 | RU | O3 | 93.9° | 90.0° |
| C29 | RU | O1 | 89.4° | 90.0° |
| C29 | RU | O4 | 89.5° | 90.0° |
| C29 | RU | O2 | 178.2° | 180.0° |
| N3 | C30 | H10 | 109.5° | 109.5° |
| N3 | C30 | H11 | 109.5° | 109.5° |
| N3 | C30 | H12 | 109.5° | 109.5° |
| O3 | RU | O1 | 176.5° | 120.0° |
| O3 | RU | O4 | 88.5° | 120.0° |
| O3 | RU | O2 | 86.3° | 90.0° |
| RU | O3 | H1 | 109.5° | 114.0° |
| O1 | RU | O4 | 92.7° | 120.0° |
| O1 | RU | O2 | 90.4° | 90.0° |
| RU | O1 | H3 | 109.5° | 114.0° |
| O4 | RU | O2 | 92.3° | 90.0° |
| RU | O4 | H2 | 109.5° | 114.0° |
| RU | O2 | H4 | 109.5° | 114.0° |
| H5 | C33 | H6 | 109.4° | 109.5° |
| H5 | C33 | H7 | 109.4° | 109.5° |
| H6 | C33 | H7 | 109.5° | 109.5° |
| H10 | C30 | H11 | 109.5° | 109.4° |
| H10 | C30 | H12 | 109.4° | 109.5° |
| H11 | C30 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C32 | N4 | H8 | 180.0° | 179.8° |
| C31 | C32 | N4 | C33 | 179.3° | 180.0° |
| C32 | C31 | N3 | H9 | 180.0° | 179.8° |
| C31 | C32 | N4 | C29 | 0.0° | 0.2° |
| C32 | C31 | N3 | C29 | 1.8° | 0.0° |
| C32 | C31 | N3 | C30 | 179.2° | 179.9° |
| C32 | N4 | C33 | C29 | 179.1° | 179.7° |
| N4 | C32 | C31 | N3 | 1.2° | 0.2° |
| C32 | N4 | C29 | N3 | 1.2° | 0.2° |
| C32 | N4 | C29 | RU | 166.7° | 179.8° |
| C32 | N4 | C33 | H5 | 180.0° | 90.3° |
| C32 | N4 | C33 | H6 | 60.0° | 29.6° |
| C32 | N4 | C33 | H7 | 60.0° | 149.7° |
| N4 | C32 | C31 | H9 | 178.8° | 180.0° |
| C33 | N4 | C29 | N3 | 179.6° | 180.0° |
| C33 | N4 | C29 | RU | 14.1° | 0.1° |
| N4 | C33 | H5 | H6 | 120.0° | 119.9° |
| N4 | C33 | H5 | H7 | 120.0° | 120.0° |
| N4 | C33 | H6 | H7 | 120.0° | 120.0° |
| C33 | N4 | C32 | H8 | 0.7° | 0.2° |
| C31 | N3 | C29 | N4 | 1.8° | 0.2° |
| C31 | N3 | C29 | C30 | 177.0° | 179.9° |
| C31 | N3 | C29 | RU | 166.2° | 179.9° |
| N3 | C31 | C32 | H8 | 178.8° | 179.9° |
| C31 | N3 | C30 | H10 | 180.0° | 96.6° |
| C31 | N3 | C30 | H11 | 60.0° | 23.3° |
| C31 | N3 | C30 | H12 | 60.0° | 143.4° |
| N4 | C29 | N3 | RU | 164.4° | 180.0° |
| N4 | C29 | N3 | C30 | 178.8° | 180.0° |
| N4 | C29 | RU | O3 | 31.2° | 165.0° |
| N4 | C29 | RU | O1 | 147.6° | 45.0° |
| N4 | C29 | RU | O4 | 119.7° | 75.0° |
| N4 | C29 | RU | O2 | 63.3° | 45.6° |
| C29 | N4 | C33 | H5 | 0.9° | 90.0° |
| C29 | N4 | C33 | H6 | 119.1° | 150.0° |
| C29 | N4 | C33 | H7 | 120.9° | 30.0° |
| C29 | N4 | C32 | H8 | 180.0° | 180.0° |
| N3 | C29 | RU | O3 | 132.0° | 15.0° |
| N3 | C29 | RU | O1 | 49.1° | 135.0° |
| N3 | C29 | RU | O4 | 43.5° | 105.0° |
| N3 | C29 | RU | O2 | 133.4° | 134.5° |
| C29 | N3 | C31 | H9 | 178.2° | 179.8° |
| C29 | N3 | C30 | H10 | 3.6° | 83.2° |
| C29 | N3 | C30 | H11 | 123.6° | 156.8° |
| C29 | N3 | C30 | H12 | 116.4° | 36.8° |
| RU | C29 | N3 | C30 | 16.8° | 0.0° |
| C29 | RU | O3 | O1 | 160.5° | 90.0° |
| C29 | RU | O3 | O4 | 89.4° | 90.0° |
| C29 | RU | O3 | O2 | 178.2° | 180.0° |
| C29 | RU | O1 | O4 | 89.5° | 90.0° |
| C29 | RU | O1 | O2 | 178.2° | 180.0° |
| C29 | RU | O4 | O2 | 179.9° | 180.0° |
| C29 | RU | O3 | H1 | 180.0° | 150.6° |
| C29 | RU | O4 | H2 | 180.0° | 90.0° |
| C29 | RU | O1 | H3 | 180.0° | 90.0° |
| C29 | RU | O2 | H4 | 180.0° | 60.6° |
| C30 | N3 | C31 | H9 | 0.8° | 0.0° |
| N3 | C30 | H10 | H11 | 120.0° | 120.0° |
| N3 | C30 | H10 | H12 | 120.0° | 120.1° |
| N3 | C30 | H11 | H12 | 120.0° | 120.0° |
| O3 | RU | O1 | O4 | 109.9° | 180.0° |
| O3 | RU | O1 | O2 | 17.6° | 90.0° |
| O3 | RU | O4 | O2 | 86.2° | 90.0° |
| O3 | RU | O4 | H2 | 86.1° | 0.0° |
| O3 | RU | O1 | H3 | 19.5° | 0.0° |
| O3 | RU | O2 | H4 | 85.3° | 180.0° |
| O1 | RU | O4 | O2 | 90.5° | 90.0° |
| O1 | RU | O3 | H1 | 19.5° | 119.4° |
| O1 | RU | O4 | H2 | 90.6° | 180.0° |
| O1 | RU | O2 | H4 | 95.7° | 60.0° |
| O4 | RU | O3 | H1 | 90.6° | 60.6° |
| O4 | RU | O1 | H3 | 90.5° | 180.0° |
| O4 | RU | O2 | H4 | 3.0° | 59.9° |
| O2 | RU | O3 | H1 | 1.9° | 29.4° |
| O2 | RU | O4 | H2 | 0.1° | 90.0° |
| O2 | RU | O1 | H3 | 1.9° | 90.0° |
| H5 | C33 | H6 | H7 | 119.9° | 120.0° |
| H8 | C32 | C31 | H9 | 1.2° | 0.2° |
| H10 | C30 | H11 | H12 | 120.0° | 120.0° |
