CZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.52Å | Aromatic |
| C12 | C09 | sing | 1.38Å | 1.52Å | Aromatic |
| C11 | C08 | sing | 1.38Å | 1.53Å | Aromatic |
| C09 | C04 | doub | 1.38Å | 1.52Å | Aromatic |
| C15 | N01 | doub | 1.30Å | 1.34Å | Aromatic |
| C15 | N02 | sing | 1.35Å | 1.34Å | Aromatic |
| N01 | C06 | sing | 1.34Å | 1.31Å | Aromatic |
| C08 | C14 | sing | 1.51Å | 1.52Å | |
| C08 | C05 | doub | 1.38Å | 1.52Å | Aromatic |
| N02 | C13 | sing | 1.37Å | 1.31Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.53Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| C06 | C13 | doub | 1.35Å | 1.36Å | Aromatic |
| C06 | C03 | sing | 1.51Å | 1.53Å | |
| C07 | C03 | sing | 1.53Å | 1.52Å | |
| C05 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| N02 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C09 | 119.9° | 120.0° |
| C12 | C11 | C08 | 119.6° | 120.0° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C12 | C09 | C04 | 120.7° | 120.0° |
| C12 | C09 | H10 | 119.7° | 119.9° |
| C09 | C12 | H12 | 120.1° | 120.0° |
| C11 | C08 | C14 | 120.3° | 120.0° |
| C11 | C08 | C05 | 120.5° | 120.0° |
| C08 | C11 | H11 | 120.2° | 120.0° |
| C09 | C04 | C05 | 119.4° | 120.0° |
| C09 | C04 | C03 | 120.4° | 120.0° |
| C04 | C09 | H10 | 119.7° | 120.0° |
| N01 | C15 | N02 | 107.8° | 108.7° |
| C15 | N01 | C06 | 108.4° | 109.3° |
| N01 | C15 | H5 | 126.1° | 125.7° |
| C15 | N02 | C13 | 108.0° | 107.2° |
| N02 | C15 | H5 | 126.1° | 125.6° |
| C15 | N02 | H17 | 126.0° | 126.4° |
| N01 | C06 | C13 | 107.3° | 108.0° |
| N01 | C06 | C03 | 125.9° | 126.0° |
| C14 | C08 | C05 | 119.2° | 120.0° |
| C08 | C14 | H13 | 109.5° | 109.4° |
| C08 | C14 | H14 | 109.4° | 109.5° |
| C08 | C14 | H15 | 109.5° | 109.5° |
| C08 | C05 | C04 | 119.9° | 120.0° |
| C08 | C05 | C10 | 118.9° | 120.0° |
| N02 | C13 | C06 | 108.5° | 106.8° |
| N02 | C13 | H4 | 125.7° | 126.7° |
| C13 | N02 | H17 | 126.0° | 126.4° |
| C05 | C04 | C03 | 120.2° | 120.0° |
| C04 | C05 | C10 | 121.2° | 120.0° |
| C04 | C03 | C06 | 112.9° | 109.4° |
| C04 | C03 | C07 | 108.6° | 109.4° |
| C04 | C03 | H6 | 108.8° | 109.5° |
| C13 | C06 | C03 | 126.7° | 126.0° |
| C06 | C13 | H4 | 125.8° | 126.6° |
| C06 | C03 | C07 | 108.8° | 109.5° |
| C06 | C03 | H6 | 108.8° | 109.5° |
| C07 | C03 | H6 | 108.9° | 109.5° |
| C03 | C07 | H7 | 109.5° | 109.5° |
| C03 | C07 | H8 | 109.4° | 109.4° |
| C03 | C07 | H9 | 109.5° | 109.4° |
| C05 | C10 | H1 | 109.5° | 109.5° |
| C05 | C10 | H2 | 109.5° | 109.5° |
| C05 | C10 | H3 | 109.4° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.4° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H7 | C07 | H9 | 109.4° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C09 | H12 | 180.0° | 179.1° |
| C12 | C11 | C08 | H11 | 180.0° | 179.4° |
| C11 | C12 | C09 | C04 | 0.3° | 0.5° |
| C12 | C11 | C08 | C14 | 179.9° | 179.4° |
| C12 | C11 | C08 | C05 | 0.1° | 0.6° |
| C11 | C12 | C09 | H10 | 179.7° | 179.4° |
| C09 | C12 | C11 | C08 | 0.0° | 0.9° |
| C12 | C09 | C04 | H10 | 180.0° | 179.9° |
| C12 | C09 | C04 | C05 | 0.4° | 0.0° |
| C12 | C09 | C04 | C03 | 179.9° | 179.8° |
| C09 | C12 | C11 | H11 | 180.0° | 179.8° |
| C11 | C08 | C14 | C05 | 179.8° | 180.0° |
| C11 | C08 | C05 | C04 | 0.0° | 0.1° |
| C11 | C08 | C05 | C10 | 179.8° | 180.0° |
| C08 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C08 | C14 | H13 | 89.9° | 90.0° |
| C11 | C08 | C14 | H14 | 150.1° | 30.0° |
| C11 | C08 | C14 | H15 | 30.1° | 150.0° |
| C09 | C04 | C05 | C08 | 0.2° | 0.3° |
| C09 | C04 | C05 | C03 | 179.7° | 179.8° |
| C09 | C04 | C03 | C06 | 34.8° | 56.7° |
| C09 | C04 | C03 | C07 | 86.0° | 63.2° |
| C09 | C04 | C05 | C10 | 179.9° | 179.7° |
| C09 | C04 | C03 | H6 | 155.7° | 176.8° |
| C04 | C09 | C12 | H12 | 179.7° | 179.7° |
| N01 | C15 | N02 | H5 | 180.0° | 179.7° |
| N01 | C15 | N02 | C13 | 0.0° | 0.4° |
| C15 | N01 | C06 | C13 | 0.3° | 0.0° |
| C15 | N01 | C06 | C03 | 179.2° | 180.0° |
| N01 | C15 | N02 | H17 | 179.9° | 180.0° |
| N02 | C15 | N01 | C06 | 0.2° | 0.2° |
| C15 | N02 | C13 | H17 | 180.0° | 179.6° |
| C15 | N02 | C13 | C06 | 0.2° | 0.4° |
| C15 | N02 | C13 | H4 | 179.8° | 179.9° |
| N01 | C06 | C13 | N02 | 0.3° | 0.3° |
| N01 | C06 | C03 | C04 | 106.7° | 95.1° |
| N01 | C06 | C13 | C03 | 178.9° | 179.9° |
| N01 | C06 | C03 | C07 | 13.9° | 145.0° |
| N01 | C06 | C13 | H4 | 179.7° | 180.0° |
| C06 | N01 | C15 | H5 | 179.8° | 179.9° |
| N01 | C06 | C03 | H6 | 132.4° | 24.9° |
| C14 | C08 | C05 | C04 | 179.8° | 180.0° |
| C14 | C08 | C05 | C10 | 0.0° | 0.0° |
| C14 | C08 | C11 | H11 | 0.1° | 0.0° |
| C08 | C14 | H13 | H14 | 120.0° | 120.0° |
| C08 | C14 | H13 | H15 | 120.0° | 120.0° |
| C08 | C14 | H14 | H15 | 120.0° | 120.0° |
| C08 | C05 | C04 | C10 | 179.8° | 179.9° |
| C08 | C05 | C04 | C03 | 179.9° | 180.0° |
| C08 | C05 | C10 | H1 | 89.9° | 95.9° |
| C08 | C05 | C10 | H2 | 150.1° | 24.1° |
| C08 | C05 | C10 | H3 | 30.1° | 144.1° |
| C05 | C08 | C11 | H11 | 179.9° | 180.0° |
| C05 | C08 | C14 | H13 | 89.9° | 90.0° |
| C05 | C08 | C14 | H14 | 30.1° | 150.0° |
| C05 | C08 | C14 | H15 | 150.1° | 30.0° |
| N02 | C13 | C06 | H4 | 180.0° | 179.7° |
| N02 | C13 | C06 | C03 | 179.2° | 179.8° |
| C13 | N02 | C15 | H5 | 180.0° | 179.9° |
| C05 | C04 | C03 | C06 | 145.5° | 123.5° |
| C05 | C04 | C03 | C07 | 93.7° | 116.6° |
| C04 | C05 | C10 | H1 | 89.9° | 84.0° |
| C04 | C05 | C10 | H2 | 30.1° | 156.0° |
| C04 | C05 | C10 | H3 | 150.1° | 36.0° |
| C05 | C04 | C03 | H6 | 24.6° | 3.4° |
| C05 | C04 | C09 | H10 | 179.6° | 179.9° |
| C04 | C03 | C06 | C13 | 74.6° | 85.0° |
| C04 | C03 | C06 | C07 | 120.6° | 119.9° |
| C04 | C03 | C06 | H6 | 120.9° | 120.0° |
| C04 | C03 | C07 | H6 | 118.3° | 120.0° |
| C03 | C04 | C05 | C10 | 0.3° | 0.1° |
| C04 | C03 | C07 | H7 | 180.0° | 60.0° |
| C04 | C03 | C07 | H8 | 60.0° | 60.1° |
| C04 | C03 | C07 | H9 | 60.0° | 180.0° |
| C03 | C04 | C09 | H10 | 0.1° | 0.3° |
| C13 | C06 | C03 | C07 | 164.8° | 34.9° |
| C13 | C06 | C03 | H6 | 46.3° | 155.0° |
| C06 | C13 | N02 | H17 | 179.8° | 180.0° |
| C06 | C03 | C07 | H6 | 118.4° | 120.1° |
| C03 | C06 | C13 | H4 | 0.9° | 0.1° |
| C06 | C03 | C07 | H7 | 56.8° | 60.0° |
| C06 | C03 | C07 | H8 | 63.3° | 180.0° |
| C06 | C03 | C07 | H9 | 176.8° | 60.1° |
| C03 | C07 | H7 | H8 | 120.0° | 120.0° |
| C03 | C07 | H7 | H9 | 120.0° | 120.0° |
| C03 | C07 | H8 | H9 | 120.0° | 119.9° |
| C05 | C10 | H1 | H2 | 120.0° | 120.0° |
| C05 | C10 | H1 | H3 | 120.0° | 120.0° |
| C05 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C13 | N02 | H17 | 0.2° | 0.3° |
| H5 | C15 | N02 | H17 | 0.0° | 0.3° |
| H6 | C03 | C07 | H7 | 61.7° | 179.9° |
| H6 | C03 | C07 | H8 | 178.3° | 59.9° |
| H6 | C03 | C07 | H9 | 58.3° | 60.0° |
| H7 | C07 | H8 | H9 | 120.0° | 120.1° |
| H10 | C09 | C12 | H12 | 0.3° | 0.2° |
| H11 | C11 | C12 | H12 | 0.0° | 0.6° |
| H13 | C14 | H14 | H15 | 120.0° | 120.1° |
