6RA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | N21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| N21 | C13 | sing | 1.37Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.32Å | Aromatic |
| C13 | N12 | sing | 1.38Å | 1.34Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C11 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N12 | sing | 1.46Å | 1.46Å | |
| C3 | C5 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C5 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | H27 | sing | 1.08Å | 1.08Å | |
| C6 | H26 | sing | 1.08Å | 1.08Å | |
| C9 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H28 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| N12 | H32 | sing | 0.97Å | 1.00Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| N21 | H37 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 120.8° | 120.4° |
| C18 | C19 | C20 | 118.0° | 119.9° |
| C19 | C18 | H35 | 119.6° | 119.8° |
| C18 | C19 | H36 | 121.0° | 120.0° |
| C18 | C17 | C16 | 121.0° | 120.5° |
| C17 | C18 | H35 | 119.6° | 119.8° |
| C18 | C17 | H34 | 119.5° | 119.8° |
| C19 | C20 | N21 | 132.4° | 133.9° |
| C19 | C20 | C15 | 121.8° | 119.9° |
| C20 | C19 | H36 | 121.0° | 120.1° |
| C17 | C16 | C15 | 118.7° | 119.8° |
| C17 | C16 | H33 | 120.6° | 120.1° |
| C16 | C17 | H34 | 119.5° | 119.7° |
| N21 | C20 | C15 | 105.8° | 106.2° |
| C20 | N21 | C13 | 106.4° | 107.3° |
| C20 | N21 | H37 | 126.8° | 126.4° |
| C20 | C15 | C16 | 119.6° | 119.5° |
| C20 | C15 | N14 | 109.8° | 107.1° |
| N21 | C13 | N14 | 113.8° | 109.8° |
| N21 | C13 | N12 | 124.7° | 125.1° |
| C13 | N21 | H37 | 126.8° | 126.3° |
| C16 | C15 | N14 | 130.5° | 133.4° |
| C15 | C16 | H33 | 120.6° | 120.1° |
| C15 | N14 | C13 | 104.2° | 109.7° |
| N14 | C13 | N12 | 121.5° | 125.1° |
| C13 | N12 | C3 | 124.1° | 120.0° |
| C13 | N12 | H32 | 105.7° | 120.0° |
| C2 | C1 | C11 | 109.7° | 108.4° |
| C1 | C2 | C3 | 110.1° | 108.4° |
| C2 | C1 | H23 | 109.4° | 109.7° |
| C2 | C1 | H22 | 109.4° | 109.7° |
| C1 | C2 | H24 | 109.3° | 109.7° |
| C1 | C2 | H25 | 109.3° | 109.7° |
| C1 | C11 | C10 | 114.4° | 110.6° |
| C11 | C1 | H23 | 109.4° | 109.7° |
| C11 | C1 | H22 | 109.4° | 109.6° |
| C1 | C11 | H30 | 108.2° | 109.3° |
| C1 | C11 | H31 | 108.2° | 109.3° |
| C2 | C3 | N12 | 110.5° | 109.2° |
| C2 | C3 | C5 | 111.7° | 110.6° |
| C3 | C2 | H24 | 109.3° | 109.7° |
| C3 | C2 | H25 | 109.3° | 109.7° |
| C2 | C3 | H4 | 107.8° | 109.2° |
| N12 | C3 | C5 | 110.3° | 109.3° |
| N12 | C3 | H4 | 108.6° | 109.3° |
| C3 | N12 | H32 | 105.7° | 120.0° |
| C3 | C5 | C10 | 121.1° | 122.6° |
| C3 | C5 | C6 | 119.6° | 117.8° |
| C5 | C3 | H4 | 107.8° | 109.2° |
| C11 | C10 | C5 | 121.4° | 122.5° |
| C11 | C10 | C9 | 119.6° | 117.8° |
| C10 | C11 | H30 | 108.2° | 109.2° |
| C10 | C11 | H31 | 108.2° | 109.3° |
| C10 | C5 | C6 | 119.2° | 119.7° |
| C5 | C10 | C9 | 119.0° | 119.7° |
| C5 | C6 | C7 | 120.8° | 120.6° |
| C5 | C6 | H26 | 119.6° | 119.7° |
| C10 | C9 | C8 | 121.0° | 120.5° |
| C10 | C9 | H29 | 119.5° | 119.7° |
| C6 | C7 | C8 | 120.0° | 119.7° |
| C6 | C7 | H27 | 120.0° | 120.1° |
| C7 | C6 | H26 | 119.6° | 119.7° |
| C9 | C8 | C7 | 120.0° | 119.8° |
| C8 | C9 | H29 | 119.6° | 119.7° |
| C9 | C8 | H28 | 120.0° | 120.1° |
| C8 | C7 | H27 | 120.0° | 120.1° |
| C7 | C8 | H28 | 120.0° | 120.1° |
| H23 | C1 | H22 | 109.5° | 109.7° |
| H24 | C2 | H25 | 109.5° | 109.7° |
| H30 | C11 | H31 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H35 | 180.0° | 179.8° |
| C18 | C19 | C20 | H36 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C19 | C20 | N21 | 178.5° | 180.0° |
| C18 | C19 | C20 | C15 | 0.1° | 0.5° |
| C19 | C18 | C17 | H34 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C18 | C17 | C16 | H34 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.0° | 0.2° |
| C18 | C17 | C16 | H33 | 180.0° | 179.8° |
| C17 | C18 | C19 | H36 | 179.9° | 180.0° |
| C19 | C20 | N21 | C15 | 178.8° | 179.5° |
| C19 | C20 | N21 | C13 | 178.7° | 180.0° |
| C19 | C20 | C15 | C16 | 0.0° | 0.4° |
| C19 | C20 | C15 | N14 | 178.9° | 179.9° |
| C20 | C19 | C18 | H35 | 179.9° | 180.0° |
| C19 | C20 | N21 | H37 | 1.3° | 0.4° |
| C17 | C16 | C15 | C20 | 0.0° | 0.1° |
| C17 | C16 | C15 | H33 | 180.0° | 180.0° |
| C17 | C16 | C15 | N14 | 178.6° | 179.6° |
| C16 | C17 | C18 | H35 | 179.9° | 179.7° |
| C20 | N21 | C13 | H37 | 180.0° | 179.6° |
| N21 | C20 | C15 | C16 | 178.9° | 180.0° |
| N21 | C20 | C15 | N14 | 0.0° | 0.3° |
| C20 | N21 | C13 | N14 | 0.1° | 0.4° |
| C20 | N21 | C13 | N12 | 177.7° | 179.9° |
| N21 | C20 | C19 | H36 | 1.4° | 0.3° |
| C15 | C20 | N21 | C13 | 0.1° | 0.4° |
| C20 | C15 | C16 | N14 | 178.6° | 179.6° |
| C20 | C15 | N14 | C13 | 0.0° | 0.0° |
| C20 | C15 | C16 | H33 | 179.9° | 179.9° |
| C15 | C20 | C19 | H36 | 179.9° | 179.8° |
| C15 | C20 | N21 | H37 | 180.0° | 179.9° |
| N21 | C13 | N14 | C15 | 0.1° | 0.2° |
| N21 | C13 | N14 | N12 | 177.8° | 179.7° |
| N21 | C13 | N12 | C3 | 15.8° | 0.3° |
| N21 | C13 | N12 | H32 | 137.8° | 179.7° |
| C16 | C15 | N14 | C13 | 178.7° | 179.7° |
| C15 | C16 | C17 | H34 | 180.0° | 179.9° |
| C15 | N14 | C13 | N12 | 177.8° | 179.9° |
| N14 | C15 | C16 | H33 | 1.4° | 0.4° |
| N14 | C13 | N12 | C3 | 166.7° | 180.0° |
| N14 | C13 | N12 | H32 | 44.7° | 0.1° |
| N14 | C13 | N21 | H37 | 179.9° | 179.9° |
| C13 | N12 | C3 | C2 | 117.6° | 155.0° |
| C13 | N12 | C3 | H32 | 122.0° | 180.0° |
| C13 | N12 | C3 | C5 | 118.4° | 83.9° |
| C13 | N12 | C3 | H4 | 0.4° | 35.6° |
| N12 | C13 | N21 | H37 | 2.3° | 0.2° |
| C2 | C1 | C11 | H23 | 120.0° | 119.7° |
| C2 | C1 | C11 | H22 | 120.0° | 119.7° |
| C1 | C2 | C3 | H24 | 120.1° | 119.7° |
| C1 | C2 | C3 | H25 | 120.1° | 119.7° |
| C1 | C2 | C3 | N12 | 174.2° | 171.3° |
| C1 | C2 | C3 | C5 | 51.0° | 51.1° |
| C2 | C1 | C11 | C10 | 44.7° | 51.1° |
| C2 | C1 | H23 | H22 | 119.9° | 120.5° |
| C1 | C2 | H24 | H25 | 119.8° | 120.5° |
| C1 | C2 | C3 | H4 | 67.3° | 69.2° |
| C2 | C1 | C11 | H30 | 76.0° | 69.2° |
| C2 | C1 | C11 | H31 | 165.4° | 171.5° |
| C11 | C1 | C2 | C3 | 65.0° | 69.8° |
| C1 | C11 | C10 | H30 | 120.7° | 120.3° |
| C1 | C11 | C10 | H31 | 120.7° | 120.3° |
| C1 | C11 | C10 | C5 | 12.6° | 17.8° |
| C1 | C11 | C10 | C9 | 170.6° | 162.8° |
| C11 | C1 | H23 | H22 | 119.9° | 120.5° |
| C11 | C1 | C2 | H24 | 174.9° | 170.4° |
| C11 | C1 | C2 | H25 | 55.1° | 49.9° |
| C1 | C11 | H30 | H31 | 117.7° | 119.4° |
| C2 | C3 | N12 | C5 | 124.0° | 121.1° |
| C2 | C3 | N12 | H4 | 118.0° | 119.4° |
| C2 | C3 | C5 | H4 | 118.3° | 120.2° |
| C2 | C3 | C5 | C10 | 18.7° | 17.8° |
| C2 | C3 | C5 | C6 | 157.7° | 162.3° |
| C3 | C2 | C1 | H23 | 175.0° | 170.4° |
| C3 | C2 | C1 | H22 | 55.1° | 49.8° |
| C3 | C2 | H24 | H25 | 119.7° | 120.5° |
| C2 | C3 | N12 | H32 | 120.4° | 25.0° |
| N12 | C3 | C5 | H4 | 118.4° | 119.5° |
| N12 | C3 | C5 | C10 | 142.0° | 138.0° |
| N12 | C3 | C5 | C6 | 34.4° | 42.0° |
| N12 | C3 | C2 | H24 | 65.7° | 68.9° |
| N12 | C3 | C2 | H25 | 54.1° | 51.6° |
| C3 | C5 | C10 | C11 | 0.8° | 0.8° |
| C3 | C5 | C10 | C6 | 176.4° | 179.9° |
| C3 | C5 | C10 | C9 | 176.0° | 179.9° |
| C3 | C5 | C6 | C7 | 176.3° | 179.8° |
| C3 | C5 | C6 | H26 | 3.7° | 0.3° |
| C5 | C3 | C2 | H24 | 171.1° | 170.8° |
| C5 | C3 | C2 | H25 | 69.1° | 68.7° |
| C5 | C3 | N12 | H32 | 3.6° | 96.1° |
| C11 | C10 | C5 | C9 | 176.8° | 179.3° |
| C11 | C10 | C5 | C6 | 177.2° | 179.3° |
| C11 | C10 | C9 | C8 | 177.1° | 179.7° |
| C11 | C10 | C9 | H29 | 2.9° | 0.9° |
| C10 | C11 | C1 | H23 | 164.7° | 170.9° |
| C10 | C11 | C1 | H22 | 75.3° | 68.6° |
| C10 | C11 | H30 | H31 | 117.8° | 119.4° |
| C10 | C5 | C6 | C7 | 0.1° | 0.2° |
| C5 | C10 | C9 | C8 | 0.2° | 0.4° |
| C10 | C5 | C6 | H26 | 179.9° | 179.8° |
| C5 | C10 | C9 | H29 | 179.8° | 179.8° |
| C10 | C5 | C3 | H4 | 99.6° | 102.5° |
| C5 | C10 | C11 | H30 | 108.1° | 102.5° |
| C5 | C10 | C11 | H31 | 133.3° | 138.2° |
| C6 | C5 | C10 | C9 | 0.3° | 0.0° |
| C5 | C6 | C7 | H26 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H27 | 179.8° | 179.8° |
| C6 | C5 | C3 | H4 | 84.1° | 77.5° |
| C10 | C9 | C8 | H29 | 180.0° | 179.4° |
| C10 | C9 | C8 | C7 | 0.1° | 0.5° |
| C10 | C9 | C8 | H28 | 179.9° | 179.4° |
| C9 | C10 | C11 | H30 | 68.7° | 76.8° |
| C9 | C10 | C11 | H31 | 49.9° | 42.5° |
| C6 | C7 | C8 | C9 | 0.3° | 0.4° |
| C6 | C7 | C8 | H27 | 180.0° | 179.8° |
| C6 | C7 | C8 | H28 | 179.7° | 179.5° |
| C9 | C8 | C7 | H28 | 180.0° | 179.9° |
| C9 | C8 | C7 | H27 | 179.7° | 179.9° |
| C8 | C7 | C6 | H26 | 179.8° | 179.9° |
| C7 | C8 | C9 | H29 | 179.9° | 179.9° |
| H27 | C7 | C6 | H26 | 0.2° | 0.3° |
| H27 | C7 | C8 | H28 | 0.3° | 0.2° |
| H29 | C9 | C8 | H28 | 0.1° | 0.0° |
| H35 | C18 | C19 | H36 | 0.1° | 0.2° |
| H35 | C18 | C17 | H34 | 0.1° | 0.2° |
| H33 | C16 | C17 | H34 | 0.0° | 0.1° |
| H23 | C1 | C2 | H24 | 54.9° | 50.7° |
| H23 | C1 | C2 | H25 | 64.9° | 69.9° |
| H23 | C1 | C11 | H30 | 44.0° | 50.6° |
| H23 | C1 | C11 | H31 | 74.5° | 68.8° |
| H22 | C1 | C2 | H24 | 65.0° | 69.9° |
| H22 | C1 | C2 | H25 | 175.1° | 169.6° |
| H22 | C1 | C11 | H30 | 163.9° | 171.1° |
| H22 | C1 | C11 | H31 | 45.4° | 51.8° |
| H24 | C2 | C3 | H4 | 52.8° | 50.5° |
| H25 | C2 | C3 | H4 | 172.6° | 171.1° |
| H4 | C3 | N12 | H32 | 121.6° | 144.4° |
