9AG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.48Å | |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | N02 | sing | 1.47Å | 1.49Å | |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | O10 | sing | 1.36Å | 1.40Å | |
| C09 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| O10 | C11 | sing | 1.36Å | 1.39Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| N02 | H6 | sing | 1.01Å | 1.00Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 114.5° | 111.0° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.4° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| C01 | N02 | H6 | 108.2° | 111.0° |
| C08 | C07 | C04 | 122.9° | 120.1° |
| C07 | C08 | C09 | 119.5° | 120.0° |
| C08 | C07 | H12 | 118.6° | 120.0° |
| C07 | C08 | H13 | 120.3° | 120.0° |
| C07 | C04 | C03 | 122.9° | 120.0° |
| C07 | C04 | C05 | 115.9° | 120.1° |
| C04 | C07 | H12 | 118.5° | 119.9° |
| N02 | C03 | C04 | 114.1° | 109.5° |
| C03 | N02 | H6 | 108.2° | 110.9° |
| N02 | C03 | H8 | 108.3° | 109.4° |
| N02 | C03 | H9 | 108.3° | 109.5° |
| C03 | C04 | C05 | 121.2° | 119.9° |
| C04 | C03 | H8 | 108.3° | 109.5° |
| C04 | C03 | H9 | 108.3° | 109.5° |
| C08 | C09 | O10 | 119.3° | 120.1° |
| C08 | C09 | C06 | 118.5° | 119.9° |
| C09 | C08 | H13 | 120.2° | 120.0° |
| C04 | C05 | C06 | 121.8° | 120.1° |
| C04 | C05 | H10 | 119.1° | 119.9° |
| O10 | C09 | C06 | 122.2° | 120.0° |
| C09 | O10 | C11 | 117.6° | 117.9° |
| C09 | C06 | C05 | 121.4° | 119.9° |
| C09 | C06 | H11 | 119.3° | 120.1° |
| C06 | C05 | H10 | 119.1° | 120.0° |
| C05 | C06 | H11 | 119.3° | 120.0° |
| O10 | C11 | C12 | 119.3° | 120.1° |
| O10 | C11 | C16 | 121.8° | 120.0° |
| C12 | C11 | C16 | 118.8° | 119.9° |
| C11 | C12 | C13 | 119.5° | 120.0° |
| C11 | C12 | H14 | 120.3° | 120.0° |
| C11 | C16 | C15 | 121.2° | 119.9° |
| C11 | C16 | H16 | 119.4° | 120.0° |
| C12 | C13 | C14 | 121.4° | 120.1° |
| C12 | C13 | H1 | 119.3° | 119.9° |
| C13 | C12 | H14 | 120.3° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.1° |
| C16 | C15 | H2 | 120.0° | 120.0° |
| C15 | C16 | H16 | 119.4° | 120.0° |
| C13 | C14 | C15 | 119.1° | 120.1° |
| C14 | C13 | H1 | 119.3° | 120.0° |
| C13 | C14 | H15 | 120.4° | 120.0° |
| C14 | C15 | H2 | 120.1° | 119.9° |
| C15 | C14 | H15 | 120.4° | 120.0° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.4° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H8 | C03 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H6 | 120.7° | 123.9° |
| C01 | N02 | C03 | C04 | 169.6° | 180.0° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | N02 | C03 | H8 | 48.9° | 60.0° |
| C01 | N02 | C03 | H9 | 69.7° | 59.9° |
| C08 | C07 | C04 | H12 | 180.0° | 180.0° |
| C08 | C07 | C04 | C03 | 180.0° | 180.0° |
| C07 | C08 | C09 | H13 | 180.0° | 179.9° |
| C08 | C07 | C04 | C05 | 0.0° | 0.3° |
| C07 | C08 | C09 | O10 | 179.6° | 180.0° |
| C07 | C08 | C09 | C06 | 0.1° | 0.3° |
| C07 | C04 | C03 | N02 | 94.6° | 90.3° |
| C07 | C04 | C03 | C05 | 180.0° | 179.7° |
| C04 | C07 | C08 | C09 | 0.2° | 0.0° |
| C07 | C04 | C05 | C06 | 0.3° | 0.3° |
| C07 | C04 | C03 | H8 | 26.1° | 149.7° |
| C07 | C04 | C03 | H9 | 144.7° | 29.7° |
| C07 | C04 | C05 | H10 | 179.7° | 179.7° |
| C04 | C07 | C08 | H13 | 179.8° | 180.0° |
| N02 | C03 | C04 | H8 | 120.7° | 120.0° |
| N02 | C03 | C04 | H9 | 120.7° | 120.0° |
| N02 | C03 | C04 | C05 | 85.4° | 90.0° |
| C03 | N02 | C01 | H3 | 180.0° | 60.0° |
| C03 | N02 | C01 | H4 | 60.0° | 180.0° |
| C03 | N02 | C01 | H5 | 60.0° | 60.0° |
| N02 | C03 | H8 | H9 | 117.9° | 120.0° |
| C03 | C04 | C05 | C06 | 179.7° | 180.0° |
| C04 | C03 | N02 | H6 | 69.7° | 56.1° |
| C04 | C03 | H8 | H9 | 117.9° | 120.0° |
| C03 | C04 | C05 | H10 | 0.3° | 0.0° |
| C03 | C04 | C07 | H12 | 0.0° | 0.0° |
| C08 | C09 | O10 | C06 | 179.5° | 179.7° |
| C08 | C09 | C06 | C05 | 0.1° | 0.3° |
| C08 | C09 | O10 | C11 | 170.8° | 0.7° |
| C08 | C09 | C06 | H11 | 179.9° | 179.7° |
| C09 | C08 | C07 | H12 | 179.8° | 180.0° |
| C04 | C05 | C06 | C09 | 0.3° | 0.0° |
| C04 | C05 | C06 | H10 | 180.0° | 180.0° |
| C05 | C04 | C03 | H8 | 153.9° | 30.0° |
| C05 | C04 | C03 | H9 | 35.3° | 150.0° |
| C04 | C05 | C06 | H11 | 179.7° | 180.0° |
| C05 | C04 | C07 | H12 | 180.0° | 179.7° |
| O10 | C09 | C06 | C05 | 179.3° | 180.0° |
| C09 | O10 | C11 | C12 | 110.0° | 90.1° |
| C09 | O10 | C11 | C16 | 73.2° | 90.4° |
| O10 | C09 | C06 | H11 | 0.6° | 0.0° |
| O10 | C09 | C08 | H13 | 0.4° | 0.0° |
| C09 | C06 | C05 | H11 | 180.0° | 180.0° |
| C06 | C09 | O10 | C11 | 9.7° | 179.6° |
| C09 | C06 | C05 | H10 | 179.6° | 180.0° |
| C06 | C09 | C08 | H13 | 179.9° | 179.7° |
| O10 | C11 | C12 | C16 | 176.9° | 179.4° |
| O10 | C11 | C12 | C13 | 178.7° | 180.0° |
| O10 | C11 | C16 | C15 | 179.4° | 179.8° |
| O10 | C11 | C12 | H14 | 1.3° | 0.1° |
| O10 | C11 | C16 | H16 | 0.6° | 0.1° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C12 | C11 | C16 | C15 | 2.6° | 0.8° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C11 | C12 | C13 | H1 | 179.5° | 179.7° |
| C12 | C11 | C16 | H16 | 177.4° | 179.5° |
| C16 | C11 | C12 | C13 | 1.8° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | C14 | 2.0° | 0.5° |
| C11 | C16 | C15 | H2 | 178.0° | 179.5° |
| C16 | C11 | C12 | H14 | 178.1° | 179.5° |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | H15 | 179.9° | 179.8° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | H2 | 180.0° | 179.9° |
| C16 | C15 | C14 | H15 | 179.4° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | H2 | 179.4° | 180.0° |
| C14 | C13 | C12 | H14 | 179.5° | 180.0° |
| C15 | C14 | C13 | H1 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 178.0° | 179.8° |
| H1 | C13 | C12 | H14 | 0.5° | 0.2° |
| H1 | C13 | C14 | H15 | 0.1° | 0.0° |
| H2 | C15 | C14 | H15 | 0.6° | 0.0° |
| H2 | C15 | C16 | H16 | 2.0° | 0.3° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | N02 | H6 | 59.3° | 176.1° |
| H4 | C01 | N02 | H6 | 60.7° | 56.1° |
| H5 | C01 | N02 | H6 | 179.3° | 63.9° |
| H6 | N02 | C03 | H8 | 169.6° | 176.1° |
| H6 | N02 | C03 | H9 | 51.0° | 63.9° |
| H10 | C05 | C06 | H11 | 0.4° | 0.0° |
| H12 | C07 | C08 | H13 | 0.2° | 0.0° |
