TOF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C1 | N10 | sing | 1.35Å | 1.42Å | |
| C2 | N3 | doub | 1.32Å | 1.31Å | |
| C2 | C7 | sing | 1.42Å | 1.50Å | |
| O2 | C9 | doub | 1.22Å | 1.23Å | |
| N3 | C4 | sing | 1.33Å | 1.41Å | |
| C4 | N5 | doub | 1.31Å | 1.31Å | |
| N5 | N6 | sing | 1.29Å | 1.41Å | |
| N6 | C7 | sing | 1.36Å | 1.40Å | |
| N6 | C11 | sing | 1.47Å | 1.48Å | |
| C7 | N8 | doub | 1.33Å | 1.34Å | |
| N8 | C9 | sing | 1.33Å | 1.39Å | |
| C9 | N10 | sing | 1.34Å | 1.42Å | |
| N10 | C12 | sing | 1.46Å | 1.48Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.3° | 121.4° |
| O1 | C1 | N10 | 123.0° | 121.4° |
| C2 | C1 | N10 | 115.7° | 117.2° |
| C1 | C2 | N3 | 119.6° | 122.9° |
| C1 | C2 | C7 | 118.6° | 118.0° |
| C1 | N10 | C9 | 123.0° | 120.6° |
| C1 | N10 | C12 | 117.8° | 119.7° |
| N3 | C2 | C7 | 121.9° | 119.1° |
| C2 | N3 | C4 | 118.4° | 119.1° |
| C2 | C7 | N6 | 113.3° | 118.2° |
| C2 | C7 | N8 | 119.7° | 119.2° |
| O2 | C9 | N8 | 118.7° | 118.3° |
| O2 | C9 | N10 | 121.6° | 118.3° |
| N3 | C4 | N5 | 125.7° | 122.1° |
| N3 | C4 | H4 | 117.1° | 118.9° |
| C4 | N5 | N6 | 115.9° | 122.4° |
| N5 | C4 | H4 | 117.1° | 119.0° |
| N5 | N6 | C7 | 124.8° | 119.2° |
| N5 | N6 | C11 | 117.9° | 120.4° |
| C7 | N6 | C11 | 117.3° | 120.4° |
| N6 | C7 | N8 | 126.9° | 122.7° |
| N6 | C11 | H11 | 109.5° | 109.5° |
| N6 | C11 | H11A | 109.5° | 109.5° |
| N6 | C11 | H11B | 109.5° | 109.5° |
| C7 | N8 | C9 | 123.4° | 121.6° |
| N8 | C9 | N10 | 119.6° | 123.5° |
| C9 | N10 | C12 | 119.2° | 119.6° |
| N10 | C12 | H12 | 109.5° | 109.5° |
| N10 | C12 | H12A | 109.4° | 109.5° |
| N10 | C12 | H12B | 109.5° | 109.4° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.4° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N10 | 179.2° | 179.7° |
| O1 | C1 | C2 | N3 | 0.4° | 0.1° |
| O1 | C1 | C2 | C7 | 179.7° | 179.9° |
| O1 | C1 | N10 | C9 | 180.0° | 179.8° |
| O1 | C1 | N10 | C12 | 0.8° | 0.0° |
| C1 | C2 | N3 | C7 | 179.9° | 180.0° |
| C1 | C2 | N3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C7 | N6 | 180.0° | 180.0° |
| C1 | C2 | C7 | N8 | 0.3° | 0.0° |
| C2 | C1 | N10 | C9 | 0.8° | 0.5° |
| C2 | C1 | N10 | C12 | 180.0° | 179.7° |
| N10 | C1 | C2 | N3 | 179.6° | 179.8° |
| N10 | C1 | C2 | C7 | 0.5° | 0.3° |
| C1 | N10 | C9 | O2 | 179.9° | 179.7° |
| C1 | N10 | C9 | N8 | 0.9° | 0.5° |
| C1 | N10 | C9 | C12 | 179.2° | 179.8° |
| C1 | N10 | C12 | H12 | 180.0° | 90.0° |
| C1 | N10 | C12 | H12A | 60.0° | 150.0° |
| C1 | N10 | C12 | H12B | 60.0° | 30.0° |
| C2 | N3 | C4 | N5 | 0.0° | 0.1° |
| N3 | C2 | C7 | N6 | 0.1° | 0.0° |
| N3 | C2 | C7 | N8 | 179.9° | 180.0° |
| C2 | N3 | C4 | H4 | 180.0° | 179.9° |
| C7 | C2 | N3 | C4 | 0.2° | 0.1° |
| C2 | C7 | N6 | N5 | 0.1° | 0.1° |
| C2 | C7 | N6 | N8 | 179.7° | 180.0° |
| C2 | C7 | N6 | C11 | 179.8° | 180.0° |
| C2 | C7 | N8 | C9 | 0.3° | 0.0° |
| O2 | C9 | N8 | C7 | 179.8° | 180.0° |
| O2 | C9 | N8 | N10 | 179.3° | 179.8° |
| O2 | C9 | N10 | C12 | 0.7° | 0.1° |
| N3 | C4 | N5 | H4 | 180.0° | 180.0° |
| N3 | C4 | N5 | N6 | 0.2° | 0.0° |
| C4 | N5 | N6 | C7 | 0.3° | 0.1° |
| C4 | N5 | N6 | C11 | 179.9° | 179.9° |
| N5 | N6 | C7 | C11 | 179.6° | 180.0° |
| N5 | N6 | C7 | N8 | 179.6° | 180.0° |
| N6 | N5 | C4 | H4 | 179.8° | 180.0° |
| N5 | N6 | C11 | H11 | 0.0° | 0.0° |
| N5 | N6 | C11 | H11A | 120.0° | 120.0° |
| N5 | N6 | C11 | H11B | 120.0° | 120.1° |
| N6 | C7 | N8 | C9 | 180.0° | 180.0° |
| C7 | N6 | C11 | H11 | 179.7° | 180.0° |
| C7 | N6 | C11 | H11A | 59.6° | 60.0° |
| C7 | N6 | C11 | H11B | 60.3° | 59.9° |
| C11 | N6 | C7 | N8 | 0.0° | 0.0° |
| N6 | C11 | H11 | H11A | 120.0° | 120.0° |
| N6 | C11 | H11 | H11B | 120.0° | 120.1° |
| N6 | C11 | H11A | H11B | 120.0° | 120.0° |
| C7 | N8 | C9 | N10 | 0.6° | 0.2° |
| N8 | C9 | N10 | C12 | 180.0° | 179.7° |
| C9 | N10 | C12 | H12 | 0.8° | 89.8° |
| C9 | N10 | C12 | H12A | 120.8° | 30.2° |
| C9 | N10 | C12 | H12B | 119.2° | 150.2° |
| N10 | C12 | H12 | H12A | 120.0° | 120.1° |
| N10 | C12 | H12 | H12B | 120.0° | 119.9° |
| N10 | C12 | H12A | H12B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
