ZXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | C2 | sing | 1.46Å | 1.48Å | |
| C2 | C3 | doub | 1.41Å | 1.45Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | N10 | sing | 1.38Å | 1.46Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.36Å | 1.38Å | |
| C8 | C9 | sing | 1.41Å | 1.39Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | N10 | sing | 1.34Å | 1.40Å | |
| C9 | O13 | doub | 1.22Å | 1.23Å | |
| N10 | C12 | sing | 1.47Å | 1.46Å | |
| 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) |
| C6 | C1 | C2 | 119.9° | 119.7° |
| C6 | C1 | H1 | 120.0° | 120.2° |
| C1 | C6 | C5 | 121.9° | 120.6° |
| C1 | C6 | H6 | 119.1° | 119.7° |
| C2 | C1 | H1 | 120.1° | 120.1° |
| C1 | C2 | C7 | 120.4° | 121.1° |
| C1 | C2 | C3 | 119.5° | 119.9° |
| C7 | C2 | C3 | 120.0° | 119.0° |
| C2 | C7 | C11 | 117.9° | 120.7° |
| C2 | C7 | C8 | 120.0° | 118.5° |
| C2 | C3 | C4 | 118.8° | 119.4° |
| C2 | C3 | N10 | 116.8° | 119.7° |
| C4 | C3 | N10 | 124.4° | 121.0° |
| C3 | C4 | C5 | 121.7° | 119.7° |
| C3 | C4 | H4 | 119.2° | 120.2° |
| C3 | N10 | C9 | 120.0° | 121.0° |
| C3 | N10 | C12 | 119.1° | 119.5° |
| C5 | C4 | H4 | 119.1° | 120.1° |
| C4 | C5 | C6 | 118.1° | 120.7° |
| C4 | C5 | H5 | 121.0° | 119.7° |
| C6 | C5 | H5 | 120.9° | 119.7° |
| C5 | C6 | H6 | 119.1° | 119.7° |
| C11 | C7 | C8 | 122.2° | 120.7° |
| C7 | C11 | H11 | 109.5° | 109.5° |
| C7 | C11 | H11A | 109.5° | 109.4° |
| C7 | C11 | H11B | 109.4° | 109.5° |
| C7 | C8 | C9 | 119.9° | 120.3° |
| C7 | C8 | H8 | 120.1° | 119.9° |
| C9 | C8 | H8 | 120.1° | 119.9° |
| C8 | C9 | N10 | 123.1° | 121.6° |
| C8 | C9 | O13 | 118.4° | 119.2° |
| N10 | C9 | O13 | 118.3° | 119.2° |
| C9 | N10 | C12 | 120.9° | 119.5° |
| N10 | C12 | H12 | 109.5° | 109.4° |
| N10 | C12 | H12A | 109.4° | 109.5° |
| N10 | C12 | H12B | 109.5° | 109.4° |
| H11 | C11 | H11A | 109.4° | 109.4° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C7 | 178.1° | 180.0° |
| C6 | C1 | C2 | C3 | 1.9° | 0.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C1 | C2 | C7 | C3 | 176.1° | 180.0° |
| C1 | C2 | C3 | C4 | 2.8° | 0.0° |
| C1 | C2 | C3 | N10 | 176.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C1 | C2 | C7 | C11 | 3.4° | 0.0° |
| C1 | C2 | C7 | C8 | 176.3° | 180.0° |
| H1 | C1 | C2 | C7 | 1.9° | 0.2° |
| H1 | C1 | C2 | C3 | 178.1° | 179.8° |
| H1 | C1 | C6 | C5 | 179.7° | 179.7° |
| H1 | C1 | C6 | H6 | 0.3° | 0.2° |
| C7 | C2 | C3 | C4 | 179.0° | 180.0° |
| C7 | C2 | C3 | N10 | 0.5° | 0.0° |
| C2 | C7 | C11 | C8 | 179.7° | 180.0° |
| C2 | C7 | C8 | C9 | 3.3° | 0.0° |
| C2 | C7 | C8 | H8 | 176.7° | 180.0° |
| C2 | C7 | C11 | H11 | 180.0° | 90.0° |
| C2 | C7 | C11 | H11A | 60.0° | 150.0° |
| C2 | C7 | C11 | H11B | 60.0° | 30.0° |
| C2 | C3 | C4 | N10 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C2 | C3 | C4 | H4 | 177.9° | 180.0° |
| C3 | C2 | C7 | C11 | 179.5° | 180.0° |
| C3 | C2 | C7 | C8 | 0.2° | 0.0° |
| C2 | C3 | N10 | C9 | 2.6° | 0.0° |
| C2 | C3 | N10 | C12 | 178.8° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C3 | N10 | C9 | 178.0° | 180.0° |
| C4 | C3 | N10 | C12 | 1.8° | 0.0° |
| N10 | C3 | C4 | C5 | 177.4° | 180.0° |
| N10 | C3 | C4 | H4 | 2.7° | 0.0° |
| C3 | N10 | C9 | C8 | 6.4° | 0.0° |
| C3 | N10 | C9 | C12 | 176.1° | 180.0° |
| C3 | N10 | C9 | O13 | 177.9° | 180.0° |
| C3 | N10 | C12 | H12 | 180.0° | 89.9° |
| C3 | N10 | C12 | H12A | 60.0° | 150.0° |
| C3 | N10 | C12 | H12B | 60.0° | 30.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| C11 | C7 | C8 | C9 | 177.0° | 180.0° |
| C11 | C7 | C8 | H8 | 3.0° | 0.0° |
| C7 | C11 | H11 | H11A | 120.0° | 119.9° |
| C7 | C11 | H11 | H11B | 120.0° | 120.0° |
| C7 | C11 | H11A | H11B | 120.0° | 120.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N10 | 6.7° | 0.0° |
| C7 | C8 | C9 | O13 | 177.6° | 180.0° |
| C8 | C7 | C11 | H11 | 0.3° | 90.0° |
| C8 | C7 | C11 | H11A | 119.7° | 30.0° |
| C8 | C7 | C11 | H11B | 120.3° | 150.0° |
| C8 | C9 | N10 | O13 | 175.7° | 180.0° |
| C8 | C9 | N10 | C12 | 177.5° | 180.0° |
| H8 | C8 | C9 | N10 | 173.3° | 180.0° |
| H8 | C8 | C9 | O13 | 2.4° | 0.0° |
| C9 | N10 | C12 | H12 | 3.9° | 90.1° |
| C9 | N10 | C12 | H12A | 116.1° | 30.0° |
| C9 | N10 | C12 | H12B | 123.8° | 150.0° |
| O13 | C9 | N10 | C12 | 1.8° | 0.0° |
| N10 | C12 | H12 | H12A | 120.0° | 120.0° |
| 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° |
