3E3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| O1 | C13 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | N2 | sing | 1.35Å | 1.34Å | |
| C12 | C7 | sing | 1.53Å | 1.53Å | |
| C12 | O2 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C14 | sing | 1.40Å | 1.36Å | |
| C20 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.39Å | 1.50Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.44Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| N1 | H30 | sing | 1.01Å | 1.00Å | |
| C7 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| C8 | H33 | sing | 1.09Å | 1.10Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C11 | H37 | sing | 1.09Å | 1.10Å | |
| C10 | H38 | sing | 1.09Å | 1.10Å | |
| C10 | H39 | sing | 1.09Å | 1.10Å | |
| C10 | H40 | sing | 1.09Å | 1.10Å | |
| C12 | H41 | sing | 1.09Å | 1.10Å | |
| O2 | H42 | sing | 0.97Å | 0.95Å | |
| N2 | H43 | sing | 0.97Å | 1.00Å | |
| C21 | H44 | sing | 1.08Å | 1.08Å | |
| C20 | H45 | sing | 1.08Å | 1.08Å | |
| C19 | H46 | sing | 1.09Å | 1.10Å | |
| C19 | H47 | sing | 1.09Å | 1.10Å | |
| C19 | H48 | sing | 1.09Å | 1.10Å | |
| C17 | H49 | sing | 1.08Å | 1.08Å | |
| C16 | H50 | sing | 1.09Å | 1.10Å | |
| C16 | H51 | sing | 1.09Å | 1.10Å | |
| C16 | H52 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 110.3° | 109.5° |
| C10 | C9 | C11 | 110.9° | 109.5° |
| C10 | C9 | H34 | 107.6° | 109.5° |
| C9 | C10 | H38 | 109.5° | 109.5° |
| C9 | C10 | H39 | 109.5° | 109.5° |
| C9 | C10 | H40 | 109.5° | 109.4° |
| O1 | C13 | C12 | 121.5° | 120.0° |
| O1 | C13 | N2 | 126.5° | 120.0° |
| C9 | C8 | C7 | 112.8° | 109.4° |
| C8 | C9 | C11 | 112.8° | 109.5° |
| C9 | C8 | H32 | 108.6° | 109.5° |
| C9 | C8 | H33 | 108.6° | 109.5° |
| C8 | C9 | H34 | 107.5° | 109.5° |
| C8 | C7 | C12 | 117.4° | 109.5° |
| C8 | C7 | N1 | 110.3° | 109.5° |
| C8 | C7 | H31 | 106.8° | 109.5° |
| C7 | C8 | H32 | 108.6° | 109.5° |
| C7 | C8 | H33 | 108.6° | 109.5° |
| C12 | C13 | N2 | 111.9° | 120.0° |
| C13 | C12 | C7 | 115.9° | 109.5° |
| C13 | C12 | O2 | 109.2° | 109.4° |
| C13 | C12 | H41 | 107.4° | 109.5° |
| C13 | N2 | C14 | 127.9° | 120.0° |
| C13 | N2 | H43 | 116.1° | 120.0° |
| C7 | C12 | O2 | 108.4° | 109.4° |
| C12 | C7 | N1 | 107.1° | 109.5° |
| C12 | C7 | H31 | 106.9° | 109.5° |
| C7 | C12 | H41 | 107.2° | 109.5° |
| O2 | C12 | H41 | 108.4° | 109.5° |
| C12 | O2 | H42 | 109.5° | 114.0° |
| C20 | C21 | C14 | 120.4° | 119.9° |
| C21 | C20 | C18 | 121.3° | 120.1° |
| C20 | C21 | H44 | 119.8° | 120.0° |
| C21 | C20 | H45 | 119.3° | 120.0° |
| C21 | C14 | N2 | 124.8° | 120.1° |
| C21 | C14 | C15 | 117.7° | 119.8° |
| C14 | C21 | H44 | 119.8° | 120.0° |
| N2 | C14 | C15 | 117.4° | 120.1° |
| C14 | N2 | H43 | 116.0° | 120.0° |
| C20 | C18 | C19 | 120.1° | 120.0° |
| C20 | C18 | C17 | 120.5° | 120.1° |
| C18 | C20 | H45 | 119.3° | 119.9° |
| C11 | C9 | H34 | 107.5° | 109.4° |
| C9 | C11 | H35 | 109.5° | 109.4° |
| C9 | C11 | H36 | 109.5° | 109.5° |
| C9 | C11 | H37 | 109.5° | 109.4° |
| C14 | C15 | C17 | 119.4° | 119.9° |
| C14 | C15 | C16 | 122.9° | 120.0° |
| C7 | N1 | H30 | 109.5° | 111.0° |
| N1 | C7 | H31 | 108.0° | 109.5° |
| C7 | N1 | H2 | 109.4° | 111.0° |
| C19 | C18 | C17 | 119.4° | 119.9° |
| C18 | C19 | H46 | 109.5° | 109.5° |
| C18 | C19 | H47 | 109.5° | 109.5° |
| C18 | C19 | H48 | 109.5° | 109.5° |
| C18 | C17 | C15 | 120.6° | 120.1° |
| C18 | C17 | H49 | 119.7° | 120.0° |
| C17 | C15 | C16 | 117.7° | 120.1° |
| C15 | C17 | H49 | 119.7° | 119.9° |
| C15 | C16 | H50 | 109.5° | 109.5° |
| C15 | C16 | H51 | 109.5° | 109.5° |
| C15 | C16 | H52 | 109.5° | 109.5° |
| H30 | N1 | H2 | 109.5° | 111.0° |
| H32 | C8 | H33 | 109.5° | 109.5° |
| H35 | C11 | H36 | 109.4° | 109.5° |
| H35 | C11 | H37 | 109.5° | 109.4° |
| H36 | C11 | H37 | 109.5° | 109.6° |
| H38 | C10 | H39 | 109.5° | 109.5° |
| H38 | C10 | H40 | 109.5° | 109.4° |
| H39 | C10 | H40 | 109.4° | 109.5° |
| H46 | C19 | H47 | 109.5° | 109.5° |
| H46 | C19 | H48 | 109.4° | 109.5° |
| H47 | C19 | H48 | 109.4° | 109.4° |
| H50 | C16 | H51 | 109.4° | 109.5° |
| H50 | C16 | H52 | 109.5° | 109.5° |
| H51 | C16 | H52 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | C11 | 124.6° | 120.0° |
| C10 | C9 | C8 | H34 | 117.0° | 120.0° |
| C10 | C9 | C8 | C7 | 171.7° | 65.0° |
| C10 | C9 | C11 | H34 | 117.3° | 120.0° |
| C10 | C9 | C8 | H32 | 51.2° | 175.0° |
| C10 | C9 | C8 | H33 | 67.8° | 55.0° |
| C10 | C9 | C11 | H35 | 180.0° | 60.0° |
| C10 | C9 | C11 | H36 | 60.0° | 60.0° |
| C10 | C9 | C11 | H37 | 60.0° | 179.9° |
| C9 | C10 | H38 | H39 | 120.0° | 120.0° |
| C9 | C10 | H38 | H40 | 120.0° | 120.0° |
| C9 | C10 | H39 | H40 | 120.0° | 120.0° |
| O1 | C13 | C12 | N2 | 179.9° | 179.9° |
| O1 | C13 | C12 | C7 | 42.8° | 112.0° |
| O1 | C13 | C12 | O2 | 165.6° | 8.0° |
| O1 | C13 | N2 | C14 | 11.6° | 5.7° |
| O1 | C13 | C12 | H41 | 77.0° | 127.9° |
| O1 | C13 | N2 | H43 | 168.4° | 174.4° |
| C9 | C8 | C7 | H32 | 120.5° | 120.0° |
| C9 | C8 | C7 | H33 | 120.5° | 119.9° |
| C9 | C8 | C7 | C12 | 177.0° | 175.0° |
| C8 | C9 | C11 | H34 | 118.4° | 120.0° |
| C9 | C8 | C7 | N1 | 59.9° | 65.0° |
| C9 | C8 | C7 | H31 | 57.2° | 55.0° |
| C9 | C8 | H32 | H33 | 118.5° | 120.0° |
| C8 | C9 | C11 | H35 | 55.7° | 60.0° |
| C8 | C9 | C11 | H36 | 175.7° | 180.0° |
| C8 | C9 | C11 | H37 | 64.3° | 59.9° |
| C8 | C9 | C10 | H38 | 180.0° | 60.0° |
| C8 | C9 | C10 | H39 | 60.0° | 60.0° |
| C8 | C9 | C10 | H40 | 60.0° | 180.0° |
| C8 | C7 | C12 | C13 | 69.9° | 66.0° |
| C8 | C7 | C12 | N1 | 124.6° | 120.0° |
| C8 | C7 | C12 | H31 | 119.8° | 120.0° |
| C8 | C7 | C12 | O2 | 166.9° | 53.9° |
| C7 | C8 | C9 | C11 | 47.1° | 175.0° |
| C8 | C7 | N1 | H31 | 116.4° | 120.0° |
| C8 | C7 | N1 | H30 | 180.0° | 177.9° |
| C7 | C8 | H32 | H33 | 118.5° | 120.0° |
| C7 | C8 | C9 | H34 | 71.3° | 55.0° |
| C8 | C7 | C12 | H41 | 50.0° | 173.9° |
| C8 | C7 | N1 | H2 | 60.0° | 54.0° |
| C13 | C12 | C7 | O2 | 123.2° | 120.0° |
| C13 | C12 | C7 | H41 | 120.0° | 120.0° |
| C13 | C12 | O2 | H41 | 116.8° | 120.0° |
| C12 | C13 | N2 | C14 | 168.2° | 174.4° |
| C13 | C12 | C7 | N1 | 54.7° | 174.0° |
| C13 | C12 | C7 | H31 | 170.2° | 53.9° |
| C13 | C12 | O2 | H42 | 180.0° | 59.9° |
| C12 | C13 | N2 | H43 | 11.7° | 5.6° |
| N2 | C13 | C12 | C7 | 137.1° | 68.1° |
| N2 | C13 | C12 | O2 | 14.3° | 172.0° |
| C13 | N2 | C14 | C21 | 14.1° | 31.4° |
| C13 | N2 | C14 | H43 | 180.0° | 179.9° |
| C13 | N2 | C14 | C15 | 162.9° | 148.9° |
| N2 | C13 | C12 | H41 | 103.1° | 52.0° |
| C7 | C12 | O2 | H41 | 116.1° | 120.0° |
| C12 | C7 | N1 | H31 | 114.8° | 120.0° |
| C12 | C7 | N1 | H30 | 51.2° | 58.0° |
| C12 | C7 | C8 | H32 | 56.6° | 65.0° |
| C12 | C7 | C8 | H33 | 62.5° | 55.0° |
| C7 | C12 | O2 | H42 | 52.8° | 60.0° |
| C12 | C7 | N1 | H2 | 68.8° | 66.0° |
| O2 | C12 | C7 | N1 | 68.5° | 66.1° |
| O2 | C12 | C7 | H31 | 47.1° | 173.9° |
| C20 | C21 | C14 | H44 | 180.0° | 179.9° |
| C20 | C21 | C14 | N2 | 177.6° | 179.9° |
| C21 | C20 | C18 | H45 | 180.0° | 179.9° |
| C20 | C21 | C14 | C15 | 0.7° | 0.2° |
| C21 | C20 | C18 | C19 | 179.9° | 180.0° |
| C21 | C20 | C18 | C17 | 0.1° | 0.1° |
| C21 | C14 | N2 | C15 | 176.9° | 179.7° |
| C14 | C21 | C20 | C18 | 0.3° | 0.1° |
| C21 | C14 | C15 | C17 | 0.7° | 0.5° |
| C21 | C14 | C15 | C16 | 179.5° | 179.7° |
| C21 | C14 | N2 | H43 | 165.9° | 148.7° |
| C14 | C21 | C20 | H45 | 179.6° | 180.0° |
| N2 | C14 | C15 | C17 | 177.8° | 179.7° |
| N2 | C14 | C15 | C16 | 2.3° | 0.0° |
| N2 | C14 | C21 | H44 | 2.4° | 0.0° |
| C20 | C18 | C19 | C17 | 179.9° | 179.9° |
| C20 | C18 | C17 | C15 | 0.1° | 0.2° |
| C18 | C20 | C21 | H44 | 179.6° | 180.0° |
| C20 | C18 | C19 | H46 | 89.9° | 90.0° |
| C20 | C18 | C19 | H47 | 150.1° | 150.0° |
| C20 | C18 | C19 | H48 | 30.1° | 30.1° |
| C20 | C18 | C17 | H49 | 179.9° | 180.0° |
| C11 | C9 | C8 | H32 | 73.4° | 55.0° |
| C11 | C9 | C8 | H33 | 167.6° | 65.0° |
| C9 | C11 | H35 | H36 | 120.0° | 120.0° |
| C9 | C11 | H35 | H37 | 120.0° | 119.9° |
| C9 | C11 | H36 | H37 | 120.0° | 120.0° |
| C11 | C9 | C10 | H38 | 54.3° | 60.0° |
| C11 | C9 | C10 | H39 | 174.3° | 180.0° |
| C11 | C9 | C10 | H40 | 65.8° | 60.0° |
| C14 | C15 | C17 | C18 | 0.3° | 0.5° |
| C14 | C15 | C17 | C16 | 179.9° | 179.8° |
| C15 | C14 | N2 | H43 | 17.1° | 31.1° |
| C15 | C14 | C21 | H44 | 179.3° | 179.7° |
| C14 | C15 | C17 | H49 | 179.7° | 179.7° |
| C14 | C15 | C16 | H50 | 89.9° | 90.0° |
| C14 | C15 | C16 | H51 | 150.1° | 150.0° |
| C14 | C15 | C16 | H52 | 30.1° | 30.0° |
| C7 | N1 | H30 | H2 | 120.0° | 124.0° |
| N1 | C7 | C8 | H32 | 179.6° | 55.0° |
| N1 | C7 | C8 | H33 | 60.5° | 175.0° |
| N1 | C7 | C12 | H41 | 174.7° | 54.0° |
| C19 | C18 | C17 | C15 | 180.0° | 179.7° |
| C19 | C18 | C20 | H45 | 0.1° | 0.1° |
| C18 | C19 | H46 | H47 | 120.0° | 120.0° |
| C18 | C19 | H46 | H48 | 120.0° | 120.0° |
| C18 | C19 | H47 | H48 | 120.0° | 120.0° |
| C19 | C18 | C17 | H49 | 0.0° | 0.0° |
| C18 | C17 | C15 | H49 | 180.0° | 179.8° |
| C18 | C17 | C15 | C16 | 179.9° | 179.7° |
| C17 | C18 | C20 | H45 | 180.0° | 180.0° |
| C17 | C18 | C19 | H46 | 90.0° | 89.9° |
| C17 | C18 | C19 | H47 | 30.1° | 30.1° |
| C17 | C18 | C19 | H48 | 150.0° | 150.0° |
| C17 | C15 | C16 | H50 | 89.9° | 89.7° |
| C17 | C15 | C16 | H51 | 30.1° | 30.3° |
| C17 | C15 | C16 | H52 | 150.1° | 150.2° |
| C16 | C15 | C17 | H49 | 0.1° | 0.0° |
| C15 | C16 | H50 | H51 | 120.0° | 120.0° |
| C15 | C16 | H50 | H52 | 120.0° | 120.1° |
| C15 | C16 | H51 | H52 | 120.0° | 120.0° |
| H30 | N1 | C7 | H31 | 63.6° | 62.0° |
| H31 | C7 | C8 | H32 | 63.3° | 175.0° |
| H31 | C7 | C8 | H33 | 177.6° | 64.9° |
| H31 | C7 | C12 | H41 | 69.8° | 66.1° |
| H31 | C7 | N1 | H2 | 176.4° | 174.0° |
| H32 | C8 | C9 | H34 | 168.2° | 65.0° |
| H33 | C8 | C9 | H34 | 49.2° | 175.0° |
| H34 | C9 | C11 | H35 | 62.6° | 180.0° |
| H34 | C9 | C11 | H36 | 57.3° | 60.0° |
| H34 | C9 | C11 | H37 | 177.3° | 60.1° |
| H34 | C9 | C10 | H38 | 63.0° | 179.9° |
| H34 | C9 | C10 | H39 | 57.0° | 60.0° |
| H34 | C9 | C10 | H40 | 177.0° | 60.0° |
| H35 | C11 | H36 | H37 | 120.0° | 120.0° |
| H38 | C10 | H39 | H40 | 120.0° | 120.0° |
| H41 | C12 | O2 | H42 | 63.2° | 179.9° |
| H44 | C21 | C20 | H45 | 0.4° | 0.1° |
| H46 | C19 | H47 | H48 | 120.0° | 120.0° |
| H50 | C16 | H51 | H52 | 120.0° | 120.0° |
