3C5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | N02 | sing | 1.47Å | 1.46Å | |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.32Å | Aromatic |
| C09 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C08 | sing | 1.48Å | 1.53Å | |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N02 | H4 | sing | 1.01Å | 1.00Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 110.7° | 111.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.4° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C01 | N02 | H4 | 109.2° | 111.0° |
| C11 | C12 | C13 | 119.2° | 119.3° |
| C12 | C11 | C10 | 118.6° | 118.3° |
| C11 | C12 | H14 | 120.4° | 120.3° |
| C12 | C11 | H15 | 120.7° | 120.8° |
| C12 | C13 | N14 | 121.0° | 121.1° |
| C12 | C13 | H13 | 119.5° | 119.5° |
| C13 | C12 | H14 | 120.4° | 120.4° |
| N02 | C03 | C04 | 112.6° | 109.5° |
| C03 | N02 | H4 | 109.2° | 111.0° |
| N02 | C03 | H6 | 108.7° | 109.5° |
| N02 | C03 | H7 | 108.7° | 109.5° |
| C03 | C04 | C09 | 119.1° | 119.9° |
| C03 | C04 | C05 | 121.0° | 120.0° |
| C04 | C03 | H6 | 108.7° | 109.5° |
| C04 | C03 | H7 | 108.7° | 109.5° |
| C11 | C10 | C08 | 119.5° | 120.5° |
| C11 | C10 | C15 | 118.7° | 118.9° |
| C10 | C11 | H15 | 120.7° | 120.9° |
| C13 | N14 | C15 | 121.5° | 121.8° |
| N14 | C13 | H13 | 119.5° | 119.4° |
| C04 | C09 | C08 | 120.7° | 119.9° |
| C09 | C04 | C05 | 119.9° | 120.1° |
| C04 | C09 | H8 | 119.7° | 120.0° |
| C09 | C08 | C10 | 119.5° | 120.1° |
| C09 | C08 | C07 | 119.5° | 119.8° |
| C08 | C09 | H8 | 119.7° | 120.1° |
| C04 | C05 | C06 | 119.4° | 120.2° |
| C04 | C05 | H11 | 120.3° | 119.9° |
| C08 | C10 | C15 | 121.8° | 120.6° |
| C10 | C08 | C07 | 121.0° | 120.1° |
| C10 | C15 | N14 | 121.0° | 120.7° |
| C10 | C15 | H12 | 119.5° | 119.7° |
| N14 | C15 | H12 | 119.5° | 119.7° |
| C08 | C07 | C06 | 120.2° | 119.9° |
| C08 | C07 | H9 | 119.9° | 120.0° |
| C05 | C06 | C07 | 120.4° | 120.1° |
| C05 | C06 | H10 | 119.8° | 119.9° |
| C06 | C05 | H11 | 120.2° | 119.9° |
| C06 | C07 | H9 | 119.9° | 120.1° |
| C07 | C06 | H10 | 119.8° | 119.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H6 | C03 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H4 | 120.2° | 124.1° |
| C01 | N02 | C03 | C04 | 173.2° | 179.9° |
| N02 | C01 | H1 | H2 | 120.0° | 119.9° |
| N02 | C01 | H1 | H3 | 120.0° | 120.1° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H6 | 52.7° | 59.9° |
| C01 | N02 | C03 | H7 | 66.3° | 60.0° |
| C11 | C12 | C13 | H14 | 180.0° | 179.4° |
| C12 | C11 | C10 | H15 | 180.0° | 179.5° |
| C11 | C12 | C13 | N14 | 0.2° | 0.3° |
| C12 | C11 | C10 | C08 | 179.6° | 179.7° |
| C12 | C11 | C10 | C15 | 0.4° | 0.5° |
| C11 | C12 | C13 | H13 | 179.8° | 179.7° |
| C13 | C12 | C11 | C10 | 0.1° | 0.5° |
| C12 | C13 | N14 | H13 | 180.0° | 180.0° |
| C12 | C13 | N14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C11 | H15 | 179.9° | 180.0° |
| N02 | C03 | C04 | H6 | 120.5° | 120.0° |
| N02 | C03 | C04 | H7 | 120.5° | 120.1° |
| N02 | C03 | C04 | C09 | 130.6° | 89.7° |
| N02 | C03 | C04 | C05 | 50.2° | 90.0° |
| C03 | N02 | C01 | H1 | 180.0° | 180.0° |
| C03 | N02 | C01 | H2 | 60.0° | 60.0° |
| C03 | N02 | C01 | H3 | 60.0° | 59.9° |
| N02 | C03 | H6 | H7 | 118.6° | 120.0° |
| C03 | C04 | C09 | C05 | 179.3° | 179.7° |
| C03 | C04 | C09 | C08 | 179.5° | 180.0° |
| C03 | C04 | C05 | C06 | 179.6° | 179.8° |
| C04 | C03 | N02 | H4 | 66.6° | 56.0° |
| C04 | C03 | H6 | H7 | 118.6° | 120.0° |
| C03 | C04 | C09 | H8 | 0.5° | 0.1° |
| C03 | C04 | C05 | H11 | 0.4° | 0.0° |
| C11 | C10 | C08 | C09 | 38.4° | 179.7° |
| C11 | C10 | C08 | C15 | 179.1° | 179.7° |
| C11 | C10 | C15 | N14 | 0.4° | 0.3° |
| C11 | C10 | C08 | C07 | 140.7° | 0.3° |
| C11 | C10 | C15 | H12 | 179.6° | 179.8° |
| C10 | C11 | C12 | H14 | 179.9° | 180.0° |
| C13 | N14 | C15 | C10 | 0.0° | 0.0° |
| C13 | N14 | C15 | H12 | 180.0° | 180.0° |
| N14 | C13 | C12 | H14 | 179.8° | 179.7° |
| C04 | C09 | C08 | H8 | 180.0° | 179.9° |
| C04 | C09 | C08 | C10 | 179.1° | 180.0° |
| C04 | C09 | C08 | C07 | 0.0° | 0.0° |
| C09 | C04 | C05 | C06 | 0.3° | 0.5° |
| C09 | C04 | C03 | H6 | 10.1° | 150.3° |
| C09 | C04 | C03 | H7 | 109.0° | 30.4° |
| C09 | C04 | C05 | H11 | 179.7° | 179.6° |
| C08 | C09 | C04 | C05 | 0.2° | 0.3° |
| C09 | C08 | C10 | C07 | 179.1° | 180.0° |
| C09 | C08 | C10 | C15 | 142.5° | 0.0° |
| C09 | C08 | C07 | C06 | 0.1° | 0.0° |
| C09 | C08 | C07 | H9 | 179.9° | 180.0° |
| C04 | C05 | C06 | H11 | 180.0° | 179.8° |
| C04 | C05 | C06 | C07 | 0.2° | 0.5° |
| C05 | C04 | C03 | H6 | 170.7° | 30.0° |
| C05 | C04 | C03 | H7 | 70.3° | 150.0° |
| C05 | C04 | C09 | H8 | 179.8° | 179.8° |
| C04 | C05 | C06 | H10 | 179.8° | 179.7° |
| C08 | C10 | C15 | N14 | 179.5° | 180.0° |
| C10 | C08 | C07 | C06 | 179.1° | 180.0° |
| C10 | C08 | C09 | H8 | 1.0° | 0.1° |
| C10 | C08 | C07 | H9 | 0.8° | 0.0° |
| C08 | C10 | C15 | H12 | 0.5° | 0.0° |
| C08 | C10 | C11 | H15 | 0.4° | 0.2° |
| C10 | C15 | N14 | H12 | 180.0° | 179.9° |
| C15 | C10 | C08 | C07 | 38.5° | 180.0° |
| C15 | C10 | C11 | H15 | 179.6° | 180.0° |
| C15 | N14 | C13 | H13 | 179.7° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.2° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C07 | C08 | C09 | H8 | 180.0° | 179.9° |
| C08 | C07 | C06 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | H10 | 180.0° | 179.8° |
| C05 | C06 | C07 | H9 | 180.0° | 179.8° |
| C07 | C06 | C05 | H11 | 179.8° | 179.7° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | N02 | H4 | 59.8° | 55.9° |
| H2 | C01 | N02 | H4 | 60.2° | 64.1° |
| H3 | C01 | N02 | H4 | 179.8° | 176.0° |
| H4 | N02 | C03 | H6 | 172.9° | 176.0° |
| H4 | N02 | C03 | H7 | 53.9° | 64.0° |
| H9 | C07 | C06 | H10 | 0.0° | 0.0° |
| H10 | C06 | C05 | H11 | 0.3° | 0.1° |
| H13 | C13 | C12 | H14 | 0.2° | 0.3° |
| H14 | C12 | C11 | H15 | 0.1° | 0.5° |
