4YC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| C13 | C10 | sing | 1.51Å | 1.52Å | |
| C13 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.54Å | 1.54Å | |
| C16 | CL1 | sing | 1.74Å | 1.74Å | |
| C16 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | N8 | sing | 1.40Å | 1.42Å | |
| C9 | N8 | sing | 1.47Å | 1.49Å | |
| N8 | C6 | sing | 1.35Å | 1.38Å | |
| C6 | O7 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C3 | sing | 1.47Å | 1.47Å | |
| N4 | C20 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | N22 | sing | 1.47Å | 1.50Å | |
| C21 | N22 | sing | 1.47Å | 1.49Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H27 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| C5 | H30 | sing | 1.09Å | 1.10Å | |
| C5 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.08Å | 1.08Å | |
| C15 | H40 | sing | 1.08Å | 1.08Å | |
| C21 | H44 | sing | 1.09Å | 1.10Å | |
| C21 | H45 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H41 | sing | 1.08Å | 1.08Å | |
| C20 | H43 | sing | 1.09Å | 1.10Å | |
| C20 | H42 | sing | 1.09Å | 1.10Å | |
| N22 | H47 | sing | 1.01Å | 1.00Å | |
| N22 | H46 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.8° | 120.1° |
| C14 | C15 | C16 | 119.8° | 119.8° |
| C15 | C14 | H39 | 120.1° | 119.9° |
| C14 | C15 | H40 | 120.1° | 120.1° |
| C14 | C13 | C10 | 129.4° | 131.0° |
| C14 | C13 | C19 | 119.7° | 120.5° |
| C13 | C14 | H39 | 120.1° | 119.9° |
| C11 | C10 | C12 | 108.9° | 110.3° |
| C11 | C10 | C13 | 112.7° | 110.4° |
| C11 | C10 | C9 | 111.3° | 110.4° |
| C10 | C11 | H35 | 109.5° | 109.5° |
| C10 | C11 | H33 | 109.5° | 109.5° |
| C10 | C11 | H34 | 109.5° | 109.4° |
| C15 | C16 | CL1 | 119.4° | 119.9° |
| C15 | C16 | C18 | 121.2° | 120.2° |
| C16 | C15 | H40 | 120.1° | 120.1° |
| C12 | C10 | C13 | 110.7° | 110.5° |
| C12 | C10 | C9 | 111.0° | 110.4° |
| C10 | C12 | H37 | 109.5° | 109.5° |
| C10 | C12 | H36 | 109.5° | 109.4° |
| C10 | C12 | H38 | 109.4° | 109.5° |
| C10 | C13 | C19 | 110.9° | 108.6° |
| C13 | C10 | C9 | 102.2° | 104.6° |
| C13 | C19 | C18 | 120.8° | 119.1° |
| C13 | C19 | N8 | 109.1° | 111.6° |
| C10 | C9 | N8 | 104.5° | 105.2° |
| C10 | C9 | H32 | 110.7° | 110.3° |
| C10 | C9 | H31 | 110.7° | 110.3° |
| CL1 | C16 | C18 | 119.4° | 119.9° |
| C16 | C18 | C19 | 118.7° | 120.2° |
| C16 | C18 | H41 | 120.7° | 119.9° |
| C18 | C19 | N8 | 130.1° | 129.3° |
| C19 | C18 | H41 | 120.7° | 119.9° |
| C19 | N8 | C9 | 109.2° | 110.0° |
| C19 | N8 | C6 | 126.3° | 125.0° |
| C9 | N8 | C6 | 123.5° | 125.0° |
| N8 | C9 | H32 | 110.7° | 110.3° |
| N8 | C9 | H31 | 110.7° | 110.3° |
| N8 | C6 | O7 | 121.6° | 120.0° |
| N8 | C6 | C5 | 117.5° | 120.0° |
| O7 | C6 | C5 | 120.9° | 120.0° |
| C6 | C5 | N4 | 116.4° | 109.5° |
| C6 | C5 | H30 | 107.7° | 109.5° |
| C6 | C5 | H29 | 107.7° | 109.4° |
| C5 | N4 | C3 | 113.3° | 111.0° |
| C5 | N4 | C20 | 113.5° | 111.0° |
| N4 | C5 | H30 | 107.7° | 109.5° |
| N4 | C5 | H29 | 107.7° | 109.5° |
| C3 | N4 | C20 | 111.1° | 110.8° |
| N4 | C3 | C2 | 111.9° | 109.4° |
| N4 | C3 | H27 | 108.9° | 109.5° |
| N4 | C3 | H28 | 108.8° | 109.6° |
| N4 | C20 | C21 | 110.8° | 109.4° |
| N4 | C20 | H43 | 109.1° | 109.5° |
| N4 | C20 | H42 | 109.2° | 109.5° |
| C3 | C2 | C1 | 112.5° | 109.5° |
| C3 | C2 | N22 | 108.5° | 109.4° |
| C3 | C2 | H26 | 108.6° | 109.4° |
| C2 | C3 | H27 | 108.9° | 109.5° |
| C2 | C3 | H28 | 108.9° | 109.5° |
| C20 | C21 | N22 | 110.1° | 109.5° |
| C20 | C21 | H44 | 109.3° | 109.5° |
| C20 | C21 | H45 | 109.3° | 109.5° |
| C21 | C20 | H43 | 109.1° | 109.5° |
| C21 | C20 | H42 | 109.1° | 109.5° |
| C1 | C2 | N22 | 109.6° | 109.5° |
| C2 | C1 | H23 | 109.5° | 109.4° |
| C2 | C1 | H25 | 109.4° | 109.5° |
| C2 | C1 | H24 | 109.4° | 109.5° |
| C1 | C2 | H26 | 108.7° | 109.5° |
| C2 | N22 | C21 | 112.3° | 109.6° |
| N22 | C2 | H26 | 108.9° | 109.5° |
| C2 | N22 | H47 | 108.8° | 109.5° |
| C2 | N22 | H46 | 108.8° | 109.5° |
| N22 | C21 | H44 | 109.3° | 109.4° |
| N22 | C21 | H45 | 109.3° | 109.4° |
| C21 | N22 | H47 | 108.8° | 109.4° |
| C21 | N22 | H46 | 108.8° | 109.4° |
| H23 | C1 | H25 | 109.5° | 109.5° |
| H23 | C1 | H24 | 109.5° | 109.4° |
| H25 | C1 | H24 | 109.5° | 109.5° |
| H27 | C3 | H28 | 109.4° | 109.4° |
| H30 | C5 | H29 | 109.5° | 109.4° |
| H35 | C11 | H33 | 109.5° | 109.5° |
| H35 | C11 | H34 | 109.4° | 109.5° |
| H33 | C11 | H34 | 109.5° | 109.4° |
| H37 | C12 | H36 | 109.4° | 109.5° |
| H37 | C12 | H38 | 109.5° | 109.5° |
| H36 | C12 | H38 | 109.5° | 109.5° |
| H44 | C21 | H45 | 109.5° | 109.5° |
| H32 | C9 | H31 | 109.5° | 110.3° |
| H43 | C20 | H42 | 109.5° | 109.5° |
| H47 | N22 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H39 | 180.0° | 179.9° |
| C14 | C15 | C16 | H40 | 180.0° | 179.9° |
| C15 | C14 | C13 | C10 | 180.0° | 180.0° |
| C15 | C14 | C13 | C19 | 0.0° | 0.0° |
| C14 | C15 | C16 | CL1 | 180.0° | 180.0° |
| C14 | C15 | C16 | C18 | 0.0° | 0.1° |
| C14 | C13 | C10 | C11 | 48.3° | 61.2° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C10 | C12 | 73.9° | 61.2° |
| C14 | C13 | C10 | C19 | 180.0° | 180.0° |
| C14 | C13 | C10 | C9 | 167.8° | 180.0° |
| C14 | C13 | C19 | C18 | 0.0° | 0.1° |
| C14 | C13 | C19 | N8 | 180.0° | 180.0° |
| C13 | C14 | C15 | H40 | 180.0° | 179.9° |
| C11 | C10 | C12 | C13 | 124.4° | 122.4° |
| C11 | C10 | C12 | C9 | 122.8° | 122.3° |
| C11 | C10 | C13 | C9 | 119.5° | 118.8° |
| C11 | C10 | C13 | C19 | 131.6° | 118.8° |
| C11 | C10 | C9 | N8 | 139.3° | 118.8° |
| C10 | C11 | H35 | H33 | 120.0° | 120.1° |
| C10 | C11 | H35 | H34 | 120.0° | 120.0° |
| C10 | C11 | H33 | H34 | 120.0° | 120.0° |
| C11 | C10 | C12 | H37 | 180.0° | 177.6° |
| C11 | C10 | C12 | H36 | 60.0° | 57.7° |
| C11 | C10 | C12 | H38 | 60.0° | 62.3° |
| C11 | C10 | C9 | H32 | 101.5° | 122.2° |
| C11 | C10 | C9 | H31 | 20.1° | 0.1° |
| C15 | C16 | CL1 | C18 | 180.0° | 179.9° |
| C15 | C16 | C18 | C19 | 0.0° | 0.1° |
| C16 | C15 | C14 | H39 | 180.0° | 180.0° |
| C15 | C16 | C18 | H41 | 180.0° | 180.0° |
| C12 | C10 | C13 | C9 | 118.3° | 118.8° |
| C12 | C10 | C13 | C19 | 106.2° | 118.9° |
| C12 | C10 | C9 | N8 | 99.3° | 118.9° |
| C12 | C10 | C11 | H35 | 180.0° | 62.4° |
| C12 | C10 | C11 | H33 | 60.0° | 57.7° |
| C12 | C10 | C11 | H34 | 60.0° | 177.7° |
| C10 | C12 | H37 | H36 | 120.0° | 120.0° |
| C10 | C12 | H37 | H38 | 120.0° | 120.1° |
| C10 | C12 | H36 | H38 | 120.0° | 120.0° |
| C12 | C10 | C9 | H32 | 19.9° | 0.0° |
| C12 | C10 | C9 | H31 | 141.5° | 122.2° |
| C10 | C13 | C19 | C18 | 180.0° | 179.9° |
| C10 | C13 | C19 | N8 | 0.0° | 0.0° |
| C13 | C10 | C9 | N8 | 18.8° | 0.0° |
| C13 | C10 | C11 | H35 | 56.8° | 175.1° |
| C13 | C10 | C11 | H33 | 176.8° | 64.8° |
| C13 | C10 | C11 | H34 | 63.2° | 55.2° |
| C13 | C10 | C12 | H37 | 55.6° | 55.2° |
| C13 | C10 | C12 | H36 | 64.4° | 64.8° |
| C13 | C10 | C12 | H38 | 175.6° | 175.2° |
| C10 | C13 | C14 | H39 | 0.0° | 0.0° |
| C13 | C10 | C9 | H32 | 138.0° | 118.9° |
| C13 | C10 | C9 | H31 | 100.4° | 118.9° |
| C19 | C13 | C10 | C9 | 12.2° | 0.0° |
| C13 | C19 | C18 | C16 | 0.0° | 0.1° |
| C13 | C19 | C18 | N8 | 180.0° | 179.9° |
| C13 | C19 | N8 | C9 | 13.1° | 0.0° |
| C13 | C19 | N8 | C6 | 177.7° | 180.0° |
| C19 | C13 | C14 | H39 | 180.0° | 180.0° |
| C13 | C19 | C18 | H41 | 180.0° | 180.0° |
| C10 | C9 | N8 | C19 | 20.3° | 0.0° |
| C10 | C9 | N8 | H32 | 119.2° | 119.0° |
| C10 | C9 | N8 | H31 | 119.2° | 118.9° |
| C10 | C9 | N8 | C6 | 170.1° | 180.0° |
| C9 | C10 | C11 | H35 | 57.3° | 59.9° |
| C9 | C10 | C11 | H33 | 62.7° | 180.0° |
| C9 | C10 | C11 | H34 | 177.3° | 60.1° |
| C9 | C10 | C12 | H37 | 57.2° | 60.0° |
| C9 | C10 | C12 | H36 | 177.2° | 180.0° |
| C9 | C10 | C12 | H38 | 62.8° | 60.0° |
| C10 | C9 | H32 | H31 | 122.3° | 122.1° |
| CL1 | C16 | C18 | C19 | 180.0° | 179.9° |
| CL1 | C16 | C15 | H40 | 0.0° | 0.1° |
| CL1 | C16 | C18 | H41 | 0.0° | 0.0° |
| C16 | C18 | C19 | H41 | 180.0° | 179.9° |
| C16 | C18 | C19 | N8 | 180.0° | 180.0° |
| C18 | C16 | C15 | H40 | 180.0° | 180.0° |
| C18 | C19 | N8 | C9 | 166.9° | 179.9° |
| C18 | C19 | N8 | C6 | 2.3° | 0.1° |
| C19 | N8 | C9 | C6 | 169.6° | 180.0° |
| C19 | N8 | C6 | O7 | 7.2° | 180.0° |
| C19 | N8 | C6 | C5 | 172.8° | 0.1° |
| C19 | N8 | C9 | H32 | 139.5° | 119.0° |
| C19 | N8 | C9 | H31 | 98.9° | 118.9° |
| N8 | C19 | C18 | H41 | 0.0° | 0.1° |
| C9 | N8 | C6 | O7 | 175.0° | 0.0° |
| C9 | N8 | C6 | C5 | 4.9° | 179.9° |
| N8 | C9 | H32 | H31 | 122.3° | 122.1° |
| N8 | C6 | O7 | C5 | 180.0° | 179.9° |
| N8 | C6 | C5 | N4 | 175.7° | 180.0° |
| N8 | C6 | C5 | H30 | 63.3° | 59.9° |
| N8 | C6 | C5 | H29 | 54.7° | 60.0° |
| C6 | N8 | C9 | H32 | 50.9° | 61.0° |
| C6 | N8 | C9 | H31 | 70.7° | 61.1° |
| O7 | C6 | C5 | N4 | 4.3° | 0.1° |
| O7 | C6 | C5 | H30 | 116.7° | 120.0° |
| O7 | C6 | C5 | H29 | 125.3° | 120.1° |
| C6 | C5 | N4 | H30 | 121.0° | 120.1° |
| C6 | C5 | N4 | H29 | 121.0° | 120.0° |
| C6 | C5 | N4 | C3 | 60.6° | 170.0° |
| C6 | C5 | N4 | C20 | 67.3° | 66.3° |
| C6 | C5 | H30 | H29 | 116.8° | 119.9° |
| C5 | N4 | C3 | C20 | 129.1° | 123.8° |
| C5 | N4 | C3 | C2 | 172.8° | 177.6° |
| C5 | N4 | C20 | C21 | 173.7° | 177.6° |
| C5 | N4 | C3 | H27 | 52.4° | 62.4° |
| C5 | N4 | C3 | H28 | 66.8° | 57.6° |
| N4 | C5 | H30 | H29 | 116.9° | 120.0° |
| C5 | N4 | C20 | H43 | 66.1° | 62.4° |
| C5 | N4 | C20 | H42 | 53.5° | 57.6° |
| N4 | C3 | C2 | H27 | 120.4° | 120.0° |
| N4 | C3 | C2 | H28 | 120.4° | 120.1° |
| C3 | N4 | C20 | C21 | 57.3° | 58.6° |
| N4 | C3 | C2 | C1 | 177.4° | 179.2° |
| N4 | C3 | C2 | N22 | 56.1° | 59.2° |
| N4 | C3 | C2 | H26 | 62.2° | 60.8° |
| N4 | C3 | H27 | H28 | 118.8° | 120.1° |
| C3 | N4 | C5 | H30 | 178.4° | 70.0° |
| C3 | N4 | C5 | H29 | 60.4° | 50.0° |
| C3 | N4 | C20 | H43 | 62.9° | 61.4° |
| C3 | N4 | C20 | H42 | 177.5° | 178.5° |
| C20 | N4 | C3 | C2 | 58.1° | 58.6° |
| N4 | C20 | C21 | H43 | 120.2° | 120.0° |
| N4 | C20 | C21 | H42 | 120.2° | 120.0° |
| N4 | C20 | C21 | N22 | 56.1° | 59.2° |
| C20 | N4 | C3 | H27 | 178.5° | 61.4° |
| C20 | N4 | C3 | H28 | 62.3° | 178.6° |
| C20 | N4 | C5 | H30 | 53.7° | 53.7° |
| C20 | N4 | C5 | H29 | 171.7° | 173.7° |
| N4 | C20 | C21 | H44 | 176.2° | 179.2° |
| N4 | C20 | C21 | H45 | 64.0° | 60.7° |
| N4 | C20 | H43 | H42 | 119.4° | 120.1° |
| C3 | C2 | C1 | N22 | 120.8° | 120.0° |
| C3 | C2 | C1 | H26 | 120.3° | 120.0° |
| C3 | C2 | N22 | H26 | 118.1° | 119.9° |
| C3 | C2 | N22 | C21 | 55.7° | 60.7° |
| C3 | C2 | C1 | H23 | 180.0° | 180.0° |
| C3 | C2 | C1 | H25 | 60.0° | 60.0° |
| C3 | C2 | C1 | H24 | 60.0° | 60.0° |
| C2 | C3 | H27 | H28 | 118.9° | 120.0° |
| C3 | C2 | N22 | H47 | 176.1° | 179.3° |
| C3 | C2 | N22 | H46 | 64.8° | 59.3° |
| C20 | C21 | N22 | C2 | 56.4° | 60.7° |
| C20 | C21 | N22 | H44 | 120.1° | 120.0° |
| C20 | C21 | N22 | H45 | 120.1° | 120.0° |
| C20 | C21 | H44 | H45 | 119.7° | 120.1° |
| C21 | C20 | H43 | H42 | 119.4° | 120.0° |
| C20 | C21 | N22 | H47 | 176.8° | 179.3° |
| C20 | C21 | N22 | H46 | 64.0° | 59.3° |
| C1 | C2 | N22 | H26 | 118.8° | 120.1° |
| C1 | C2 | N22 | C21 | 178.8° | 179.3° |
| C2 | C1 | H23 | H25 | 120.0° | 120.0° |
| C2 | C1 | H23 | H24 | 120.0° | 120.0° |
| C2 | C1 | H25 | H24 | 120.0° | 120.0° |
| C1 | C2 | C3 | H27 | 62.2° | 59.2° |
| C1 | C2 | C3 | H28 | 57.1° | 60.7° |
| C1 | C2 | N22 | H47 | 60.7° | 59.3° |
| C1 | C2 | N22 | H46 | 58.4° | 60.7° |
| C2 | N22 | C21 | H47 | 120.4° | 120.0° |
| C2 | N22 | C21 | H46 | 120.4° | 120.0° |
| N22 | C2 | C1 | H23 | 59.2° | 60.0° |
| N22 | C2 | C1 | H25 | 179.2° | 180.0° |
| N22 | C2 | C1 | H24 | 60.8° | 59.9° |
| N22 | C2 | C3 | H27 | 176.4° | 60.8° |
| N22 | C2 | C3 | H28 | 64.3° | 179.3° |
| C2 | N22 | C21 | H44 | 176.5° | 179.2° |
| C2 | N22 | C21 | H45 | 63.7° | 59.2° |
| C2 | N22 | H47 | H46 | 118.7° | 120.0° |
| C21 | N22 | C2 | H26 | 62.4° | 59.2° |
| N22 | C21 | H44 | H45 | 119.7° | 119.9° |
| N22 | C21 | C20 | H43 | 64.1° | 60.8° |
| N22 | C21 | C20 | H42 | 176.3° | 179.2° |
| C21 | N22 | H47 | H46 | 118.7° | 119.9° |
| H23 | C1 | H25 | H24 | 120.0° | 120.0° |
| H23 | C1 | C2 | H26 | 59.7° | 60.0° |
| H25 | C1 | C2 | H26 | 60.3° | 60.0° |
| H24 | C1 | C2 | H26 | 179.7° | 180.0° |
| H26 | C2 | C3 | H27 | 58.2° | 179.2° |
| H26 | C2 | C3 | H28 | 177.4° | 59.3° |
| H26 | C2 | N22 | H47 | 58.0° | 60.8° |
| H26 | C2 | N22 | H46 | 177.2° | 179.2° |
| H35 | C11 | H33 | H34 | 120.0° | 120.0° |
| H37 | C12 | H36 | H38 | 120.0° | 120.0° |
| H39 | C14 | C15 | H40 | 0.0° | 0.1° |
| H44 | C21 | C20 | H43 | 56.0° | 59.2° |
| H44 | C21 | C20 | H42 | 63.6° | 60.8° |
| H44 | C21 | N22 | H47 | 63.1° | 59.2° |
| H44 | C21 | N22 | H46 | 56.1° | 60.7° |
| H45 | C21 | C20 | H43 | 175.9° | 179.3° |
| H45 | C21 | C20 | H42 | 56.3° | 59.3° |
| H45 | C21 | N22 | H47 | 56.8° | 60.8° |
| H45 | C21 | N22 | H46 | 175.9° | 179.3° |
