4YE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.54Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | 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 | C17 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | N19 | sing | 1.47Å | 1.50Å | |
| C18 | N19 | sing | 1.47Å | 1.49Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| C5 | H26 | sing | 1.09Å | 1.10Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.08Å | 1.08Å | |
| C13 | H33 | sing | 1.08Å | 1.08Å | |
| C14 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H37 | sing | 1.09Å | 1.10Å | |
| C17 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.09Å | 1.10Å | |
| N19 | H41 | sing | 1.01Å | 1.00Å | |
| N19 | H40 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.0° | 120.2° |
| C12 | C13 | C14 | 120.2° | 119.8° |
| C13 | C12 | H32 | 120.0° | 119.9° |
| C12 | C13 | H33 | 119.9° | 120.1° |
| C12 | C11 | C10 | 129.7° | 131.0° |
| C12 | C11 | C16 | 119.4° | 120.5° |
| C11 | C12 | H32 | 120.0° | 119.9° |
| C13 | C14 | C15 | 120.2° | 120.2° |
| C14 | C13 | H33 | 119.9° | 120.1° |
| C13 | C14 | H34 | 119.9° | 120.0° |
| C10 | C11 | C16 | 110.9° | 108.5° |
| C11 | C10 | C9 | 104.4° | 104.6° |
| C11 | C10 | H30 | 110.8° | 110.4° |
| C11 | C10 | H31 | 110.7° | 110.6° |
| C11 | C16 | C15 | 120.7° | 119.0° |
| C11 | C16 | N8 | 108.9° | 111.7° |
| C10 | C9 | N8 | 105.0° | 105.2° |
| C9 | C10 | H30 | 110.7° | 110.4° |
| C9 | C10 | H31 | 110.7° | 110.4° |
| C10 | C9 | H28 | 110.6° | 110.3° |
| C10 | C9 | H29 | 110.6° | 110.3° |
| C14 | C15 | C16 | 119.5° | 120.3° |
| C15 | C14 | H34 | 119.9° | 119.8° |
| C14 | C15 | H35 | 120.2° | 119.8° |
| C15 | C16 | N8 | 130.4° | 129.4° |
| C16 | C15 | H35 | 120.2° | 119.8° |
| C16 | N8 | C9 | 110.3° | 110.0° |
| C16 | N8 | C6 | 127.0° | 125.0° |
| C9 | N8 | C6 | 122.7° | 125.0° |
| N8 | C9 | H28 | 110.6° | 110.3° |
| N8 | C9 | H29 | 110.6° | 110.3° |
| N8 | C6 | O7 | 121.7° | 120.0° |
| N8 | C6 | C5 | 117.5° | 120.0° |
| O7 | C6 | C5 | 120.8° | 120.0° |
| C6 | C5 | N4 | 116.2° | 109.5° |
| C6 | C5 | H27 | 107.8° | 109.5° |
| C6 | C5 | H26 | 107.8° | 109.5° |
| C5 | N4 | C3 | 113.4° | 111.0° |
| C5 | N4 | C17 | 113.5° | 111.0° |
| N4 | C5 | H27 | 107.8° | 109.5° |
| N4 | C5 | H26 | 107.8° | 109.5° |
| C3 | N4 | C17 | 111.0° | 110.8° |
| N4 | C3 | C2 | 112.2° | 109.3° |
| N4 | C3 | H24 | 108.8° | 109.5° |
| N4 | C3 | H25 | 108.8° | 109.5° |
| N4 | C17 | C18 | 110.5° | 109.3° |
| N4 | C17 | H37 | 109.2° | 109.5° |
| N4 | C17 | H36 | 109.2° | 109.5° |
| C3 | C2 | C1 | 112.5° | 109.5° |
| C3 | C2 | N19 | 108.7° | 109.4° |
| C3 | C2 | H23 | 108.6° | 109.4° |
| C2 | C3 | H24 | 108.8° | 109.5° |
| C2 | C3 | H25 | 108.8° | 109.5° |
| C17 | C18 | N19 | 110.1° | 109.5° |
| C18 | C17 | H37 | 109.2° | 109.5° |
| C18 | C17 | H36 | 109.2° | 109.5° |
| C17 | C18 | H38 | 109.3° | 109.4° |
| C17 | C18 | H39 | 109.3° | 109.4° |
| C1 | C2 | N19 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.4° |
| C2 | C1 | H22 | 109.4° | 109.4° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C1 | C2 | H23 | 108.6° | 109.6° |
| C2 | N19 | C18 | 112.7° | 109.5° |
| N19 | C2 | H23 | 108.9° | 109.5° |
| C2 | N19 | H41 | 108.7° | 109.4° |
| C2 | N19 | H40 | 108.7° | 109.4° |
| N19 | C18 | H38 | 109.3° | 109.5° |
| N19 | C18 | H39 | 109.3° | 109.5° |
| C18 | N19 | H41 | 108.7° | 109.5° |
| C18 | N19 | H40 | 108.7° | 109.5° |
| H20 | C1 | H22 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.5° | 109.5° |
| H22 | C1 | H21 | 109.5° | 109.5° |
| H24 | C3 | H25 | 109.5° | 109.5° |
| H27 | C5 | H26 | 109.5° | 109.4° |
| H30 | C10 | H31 | 109.5° | 110.4° |
| H28 | C9 | H29 | 109.5° | 110.3° |
| H37 | C17 | H36 | 109.5° | 109.6° |
| H38 | C18 | H39 | 109.5° | 109.5° |
| H41 | N19 | H40 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H32 | 180.0° | 179.9° |
| C12 | C13 | C14 | H33 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.1° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H34 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C12 | C11 | C10 | C16 | 179.9° | 179.9° |
| C12 | C11 | C10 | C9 | 175.4° | 179.9° |
| C12 | C11 | C16 | C15 | 0.1° | 0.0° |
| C12 | C11 | C16 | N8 | 180.0° | 180.0° |
| C12 | C11 | C10 | H30 | 56.2° | 61.3° |
| C12 | C11 | C10 | H31 | 65.4° | 61.1° |
| C11 | C12 | C13 | H33 | 179.9° | 180.0° |
| C13 | C14 | C15 | H34 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C12 | H32 | 179.9° | 179.9° |
| C13 | C14 | C15 | H35 | 180.0° | 179.9° |
| C11 | C10 | C9 | H30 | 119.2° | 118.7° |
| C11 | C10 | C9 | H31 | 119.2° | 119.0° |
| C10 | C11 | C16 | C15 | 180.0° | 180.0° |
| C10 | C11 | C16 | N8 | 0.0° | 0.0° |
| C11 | C10 | C9 | N8 | 7.0° | 0.0° |
| C11 | C10 | H30 | H31 | 122.4° | 122.5° |
| C10 | C11 | C12 | H32 | 0.0° | 0.1° |
| C11 | C10 | C9 | H28 | 112.3° | 118.9° |
| C11 | C10 | C9 | H29 | 126.3° | 118.9° |
| C16 | C11 | C10 | C9 | 4.5° | 0.0° |
| C11 | C16 | C15 | C14 | 0.0° | 0.0° |
| C11 | C16 | C15 | N8 | 179.9° | 180.0° |
| C11 | C16 | N8 | C9 | 4.8° | 0.0° |
| C11 | C16 | N8 | C6 | 176.2° | 180.0° |
| C16 | C11 | C10 | H30 | 123.7° | 118.8° |
| C16 | C11 | C10 | H31 | 114.6° | 118.8° |
| C16 | C11 | C12 | H32 | 179.9° | 180.0° |
| C11 | C16 | C15 | H35 | 180.0° | 180.0° |
| C10 | C9 | N8 | C16 | 7.5° | 0.0° |
| C10 | C9 | N8 | H28 | 119.3° | 119.0° |
| C10 | C9 | N8 | H29 | 119.3° | 118.9° |
| C10 | C9 | N8 | C6 | 173.5° | 180.0° |
| C9 | C10 | H30 | H31 | 122.4° | 122.3° |
| C10 | C9 | H28 | H29 | 122.1° | 122.1° |
| C14 | C15 | C16 | H35 | 180.0° | 180.0° |
| C14 | C15 | C16 | N8 | 180.0° | 180.0° |
| C15 | C14 | C13 | H33 | 180.0° | 180.0° |
| C15 | C16 | N8 | C9 | 175.2° | 180.0° |
| C15 | C16 | N8 | C6 | 3.7° | 0.0° |
| C16 | C15 | C14 | H34 | 180.0° | 180.0° |
| C16 | N8 | C9 | C6 | 179.0° | 180.0° |
| C16 | N8 | C6 | O7 | 2.4° | 180.0° |
| C16 | N8 | C6 | C5 | 177.6° | 0.1° |
| N8 | C16 | C15 | H35 | 0.0° | 0.1° |
| C16 | N8 | C9 | H28 | 111.8° | 119.0° |
| C16 | N8 | C9 | H29 | 126.8° | 118.9° |
| C9 | N8 | C6 | O7 | 176.4° | 0.0° |
| C9 | N8 | C6 | C5 | 3.6° | 180.0° |
| N8 | C9 | C10 | H30 | 126.2° | 118.8° |
| N8 | C9 | C10 | H31 | 112.2° | 118.9° |
| N8 | C9 | H28 | H29 | 122.1° | 122.1° |
| N8 | C6 | O7 | C5 | 180.0° | 180.0° |
| N8 | C6 | C5 | N4 | 172.3° | 180.0° |
| N8 | C6 | C5 | H27 | 66.7° | 60.0° |
| N8 | C6 | C5 | H26 | 51.3° | 60.0° |
| C6 | N8 | C9 | H28 | 67.2° | 61.1° |
| C6 | N8 | C9 | H29 | 54.2° | 61.0° |
| O7 | C6 | C5 | N4 | 7.7° | 0.0° |
| O7 | C6 | C5 | H27 | 113.3° | 120.0° |
| O7 | C6 | C5 | H26 | 128.7° | 120.0° |
| C6 | C5 | N4 | H27 | 121.0° | 120.0° |
| C6 | C5 | N4 | H26 | 121.0° | 120.0° |
| C6 | C5 | N4 | C3 | 59.6° | 170.0° |
| C6 | C5 | N4 | C17 | 68.3° | 66.3° |
| C6 | C5 | H27 | H26 | 117.0° | 120.0° |
| C5 | N4 | C3 | C17 | 129.3° | 123.8° |
| C5 | N4 | C3 | C2 | 172.6° | 177.6° |
| C5 | N4 | C17 | C18 | 172.5° | 177.6° |
| C5 | N4 | C3 | H24 | 52.2° | 62.5° |
| C5 | N4 | C3 | H25 | 67.0° | 57.6° |
| N4 | C5 | H27 | H26 | 116.9° | 120.0° |
| C5 | N4 | C17 | H37 | 67.4° | 62.5° |
| C5 | N4 | C17 | H36 | 52.3° | 57.6° |
| N4 | C3 | C2 | H24 | 120.4° | 120.0° |
| N4 | C3 | C2 | H25 | 120.4° | 120.0° |
| C3 | N4 | C17 | C18 | 58.3° | 58.6° |
| N4 | C3 | C2 | C1 | 176.3° | 179.2° |
| N4 | C3 | C2 | N19 | 54.9° | 59.2° |
| N4 | C3 | C2 | H23 | 63.4° | 60.7° |
| N4 | C3 | H24 | H25 | 118.8° | 120.1° |
| C3 | N4 | C5 | H27 | 179.4° | 70.0° |
| C3 | N4 | C5 | H26 | 61.4° | 50.0° |
| C3 | N4 | C17 | H37 | 61.8° | 61.3° |
| C3 | N4 | C17 | H36 | 178.5° | 178.6° |
| C17 | N4 | C3 | C2 | 58.2° | 58.6° |
| N4 | C17 | C18 | H37 | 120.2° | 119.9° |
| N4 | C17 | C18 | H36 | 120.2° | 119.9° |
| N4 | C17 | C18 | N19 | 56.9° | 59.2° |
| C17 | N4 | C3 | H24 | 178.6° | 61.3° |
| C17 | N4 | C3 | H25 | 62.2° | 178.6° |
| C17 | N4 | C5 | H27 | 52.6° | 53.7° |
| C17 | N4 | C5 | H26 | 170.7° | 173.7° |
| N4 | C17 | H37 | H36 | 119.5° | 120.1° |
| N4 | C17 | C18 | H38 | 177.1° | 179.2° |
| N4 | C17 | C18 | H39 | 63.2° | 60.9° |
| C3 | C2 | C1 | N19 | 120.9° | 120.0° |
| C3 | C2 | C1 | H23 | 120.2° | 120.0° |
| C3 | C2 | N19 | H23 | 118.1° | 119.9° |
| C3 | C2 | N19 | C18 | 54.4° | 60.7° |
| C3 | C2 | C1 | H20 | 180.0° | 180.0° |
| C3 | C2 | C1 | H22 | 60.0° | 60.0° |
| C3 | C2 | C1 | H21 | 60.0° | 60.0° |
| C2 | C3 | H24 | H25 | 118.8° | 120.0° |
| C3 | C2 | N19 | H41 | 174.8° | 179.2° |
| C3 | C2 | N19 | H40 | 66.1° | 59.3° |
| C17 | C18 | N19 | C2 | 56.2° | 60.8° |
| C17 | C18 | N19 | H38 | 120.1° | 119.9° |
| C17 | C18 | N19 | H39 | 120.1° | 120.0° |
| C18 | C17 | H37 | H36 | 119.5° | 120.2° |
| C17 | C18 | H38 | H39 | 119.7° | 119.9° |
| C17 | C18 | N19 | H41 | 176.7° | 179.2° |
| C17 | C18 | N19 | H40 | 64.3° | 59.2° |
| C1 | C2 | N19 | H23 | 118.7° | 120.1° |
| C1 | C2 | N19 | C18 | 177.6° | 179.3° |
| C2 | C1 | H20 | H22 | 120.0° | 119.9° |
| C2 | C1 | H20 | H21 | 120.0° | 120.1° |
| C2 | C1 | H22 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H24 | 63.3° | 59.2° |
| C1 | C2 | C3 | H25 | 55.9° | 60.8° |
| C1 | C2 | N19 | H41 | 62.0° | 59.2° |
| C1 | C2 | N19 | H40 | 57.1° | 60.6° |
| C2 | N19 | C18 | H41 | 120.5° | 120.0° |
| C2 | N19 | C18 | H40 | 120.5° | 120.0° |
| N19 | C2 | C1 | H20 | 59.1° | 60.0° |
| N19 | C2 | C1 | H22 | 179.1° | 180.0° |
| N19 | C2 | C1 | H21 | 60.9° | 60.0° |
| N19 | C2 | C3 | H24 | 175.3° | 60.8° |
| N19 | C2 | C3 | H25 | 65.5° | 179.2° |
| C2 | N19 | C18 | H38 | 176.3° | 179.3° |
| C2 | N19 | C18 | H39 | 63.9° | 59.2° |
| C2 | N19 | H41 | H40 | 118.6° | 119.9° |
| C18 | N19 | C2 | H23 | 63.8° | 59.2° |
| N19 | C18 | C17 | H37 | 63.2° | 60.7° |
| N19 | C18 | C17 | H36 | 177.1° | 179.2° |
| N19 | C18 | H38 | H39 | 119.7° | 120.1° |
| C18 | N19 | H41 | H40 | 118.5° | 120.1° |
| H20 | C1 | H22 | H21 | 120.0° | 120.0° |
| H20 | C1 | C2 | H23 | 59.8° | 60.0° |
| H22 | C1 | C2 | H23 | 60.2° | 59.9° |
| H21 | C1 | C2 | H23 | 179.8° | 180.0° |
| H23 | C2 | C3 | H24 | 56.9° | 179.3° |
| H23 | C2 | C3 | H25 | 176.2° | 59.2° |
| H23 | C2 | N19 | H41 | 56.7° | 60.9° |
| H23 | C2 | N19 | H40 | 175.8° | 179.3° |
| H30 | C10 | C9 | H28 | 6.9° | 0.2° |
| H30 | C10 | C9 | H29 | 114.5° | 122.3° |
| H31 | C10 | C9 | H28 | 128.6° | 122.1° |
| H31 | C10 | C9 | H29 | 7.1° | 0.0° |
| H32 | C12 | C13 | H33 | 0.1° | 0.1° |
| H33 | C13 | C14 | H34 | 0.0° | 0.1° |
| H34 | C14 | C15 | H35 | 0.0° | 0.0° |
| H37 | C17 | C18 | H38 | 56.9° | 59.3° |
| H37 | C17 | C18 | H39 | 176.7° | 179.3° |
| H36 | C17 | C18 | H38 | 62.8° | 60.8° |
| H36 | C17 | C18 | H39 | 57.0° | 59.1° |
| H38 | C18 | N19 | H41 | 63.2° | 59.3° |
| H38 | C18 | N19 | H40 | 55.8° | 60.7° |
| H39 | C18 | N19 | H41 | 56.6° | 60.8° |
| H39 | C18 | N19 | H40 | 175.6° | 179.2° |
