4DD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 108.8° | 109.5° |
| C | C1 | C2 | 112.3° | 109.5° |
| C | C1 | H1 | 107.7° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| N | C1 | C2 | 112.0° | 109.4° |
| N | C1 | H1 | 108.4° | 109.5° |
| C1 | N | H6 | 109.5° | 111.0° |
| C1 | N | H7 | 109.5° | 111.0° |
| C1 | C2 | C3 | 109.8° | 109.5° |
| C2 | C1 | H1 | 107.4° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C2 | C3 | C4 | 115.4° | 109.5° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C3 | C2 | H3 | 109.4° | 109.4° |
| C2 | C3 | H4 | 108.0° | 109.5° |
| C2 | C3 | H5 | 108.0° | 109.4° |
| C3 | C4 | C9 | 117.3° | 120.0° |
| C3 | C4 | C5 | 123.4° | 120.0° |
| C4 | C3 | H4 | 108.0° | 109.5° |
| C4 | C3 | H5 | 108.0° | 109.5° |
| C9 | C4 | C5 | 119.3° | 120.0° |
| C4 | C9 | C8 | 120.9° | 120.0° |
| C4 | C9 | H16 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H12 | 120.1° | 120.0° |
| C9 | C8 | C7 | 119.6° | 120.0° |
| C9 | C8 | H15 | 120.2° | 120.0° |
| C8 | C9 | H16 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | H12 | 120.1° | 120.0° |
| C5 | C6 | H13 | 119.8° | 120.0° |
| C8 | C7 | C6 | 119.9° | 120.0° |
| C8 | C7 | H14 | 120.1° | 120.0° |
| C7 | C8 | H15 | 120.2° | 120.0° |
| C7 | C6 | H13 | 119.7° | 120.0° |
| C6 | C7 | H14 | 120.1° | 120.0° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H6 | N | H7 | 109.5° | 111.0° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C2 | 124.8° | 120.0° |
| C | C1 | N | H1 | 116.8° | 120.0° |
| C | C1 | C2 | H1 | 118.2° | 120.0° |
| C | C1 | C2 | C3 | 138.5° | 175.0° |
| C | C1 | C2 | H2 | 18.4° | 65.0° |
| C | C1 | C2 | H3 | 101.5° | 55.0° |
| C | C1 | N | H6 | 180.0° | 60.0° |
| C | C1 | N | H7 | 60.0° | 176.1° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.1° |
| C1 | C | H10 | H11 | 120.0° | 120.1° |
| N | C1 | C2 | H1 | 119.0° | 120.0° |
| N | C1 | C2 | C3 | 15.6° | 65.0° |
| N | C1 | C2 | H2 | 104.5° | 55.0° |
| N | C1 | C2 | H3 | 135.7° | 175.0° |
| C1 | N | H6 | H7 | 120.0° | 124.0° |
| N | C1 | C | H9 | 180.0° | 60.0° |
| N | C1 | C | H10 | 60.0° | 59.9° |
| N | C1 | C | H11 | 60.0° | 180.0° |
| C1 | C2 | C3 | H2 | 120.1° | 120.1° |
| C1 | C2 | C3 | H3 | 120.1° | 120.0° |
| C1 | C2 | C3 | C4 | 176.3° | 180.0° |
| C1 | C2 | H2 | H3 | 119.8° | 120.0° |
| C1 | C2 | C3 | H4 | 62.8° | 59.9° |
| C1 | C2 | C3 | H5 | 55.5° | 60.0° |
| C2 | C1 | N | H6 | 55.2° | 60.0° |
| C2 | C1 | N | H7 | 175.2° | 64.0° |
| C2 | C1 | C | H9 | 55.4° | 60.0° |
| C2 | C1 | C | H10 | 64.6° | 179.9° |
| C2 | C1 | C | H11 | 175.4° | 60.0° |
| C2 | C3 | C4 | H4 | 120.9° | 120.0° |
| C2 | C3 | C4 | H5 | 120.9° | 119.9° |
| C2 | C3 | C4 | C9 | 177.8° | 90.0° |
| C2 | C3 | C4 | C5 | 4.0° | 89.7° |
| C3 | C2 | C1 | H1 | 103.4° | 54.9° |
| C3 | C2 | H2 | H3 | 119.9° | 119.9° |
| C2 | C3 | H4 | H5 | 117.3° | 119.9° |
| C3 | C4 | C9 | C5 | 178.3° | 179.7° |
| C3 | C4 | C9 | C8 | 179.4° | 179.7° |
| C3 | C4 | C5 | C6 | 179.1° | 180.0° |
| C4 | C3 | C2 | H2 | 56.3° | 59.9° |
| C4 | C3 | C2 | H3 | 63.6° | 60.0° |
| C4 | C3 | H4 | H5 | 117.3° | 120.0° |
| C3 | C4 | C5 | H12 | 1.0° | 0.0° |
| C3 | C4 | C9 | H16 | 0.6° | 0.0° |
| C4 | C9 | C8 | H16 | 180.0° | 179.8° |
| C9 | C4 | C5 | C6 | 0.9° | 0.3° |
| C4 | C9 | C8 | C7 | 0.1° | 0.5° |
| C9 | C4 | C3 | H4 | 61.3° | 30.0° |
| C9 | C4 | C3 | H5 | 56.9° | 150.0° |
| C9 | C4 | C5 | H12 | 179.2° | 179.7° |
| C4 | C9 | C8 | H15 | 179.9° | 179.7° |
| C5 | C4 | C9 | C8 | 1.1° | 0.5° |
| C4 | C5 | C6 | H12 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C4 | C3 | H4 | 116.9° | 150.3° |
| C5 | C4 | C3 | H5 | 124.9° | 30.2° |
| C4 | C5 | C6 | H13 | 179.5° | 180.0° |
| C5 | C4 | C9 | H16 | 178.9° | 179.7° |
| C9 | C8 | C7 | H15 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 1.4° | 0.2° |
| C9 | C8 | C7 | H14 | 178.6° | 179.7° |
| C5 | C6 | C7 | C8 | 1.6° | 0.0° |
| C5 | C6 | C7 | H13 | 180.0° | 180.0° |
| C5 | C6 | C7 | H14 | 178.4° | 180.0° |
| C8 | C7 | C6 | H14 | 180.0° | 179.9° |
| C8 | C7 | C6 | H13 | 178.4° | 180.0° |
| C7 | C8 | C9 | H16 | 179.9° | 179.8° |
| C7 | C6 | C5 | H12 | 179.5° | 180.0° |
| C6 | C7 | C8 | H15 | 178.6° | 180.0° |
| H1 | C1 | C2 | H2 | 136.6° | 175.0° |
| H1 | C1 | C2 | H3 | 16.7° | 65.0° |
| H1 | C1 | N | H6 | 63.2° | 180.0° |
| H1 | C1 | N | H7 | 56.8° | 56.0° |
| H1 | C1 | C | H9 | 62.7° | 180.0° |
| H1 | C1 | C | H10 | 177.3° | 60.1° |
| H1 | C1 | C | H11 | 57.3° | 60.0° |
| H2 | C2 | C3 | H4 | 177.1° | NaN° |
| H2 | C2 | C3 | H5 | 64.6° | 60.0° |
| H3 | C2 | C3 | H4 | 57.3° | 60.0° |
| H3 | C2 | C3 | H5 | 175.5° | 180.0° |
| H9 | C | H10 | H11 | 120.0° | 119.9° |
| H12 | C5 | C6 | H13 | 0.5° | 0.0° |
| H13 | C6 | C7 | H14 | 1.6° | 0.1° |
| H14 | C7 | C8 | H15 | 1.4° | 0.1° |
| H15 | C8 | C9 | H16 | 0.1° | 0.1° |
