5EZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| N1 | C3 | sing | 1.48Å | 1.49Å | |
| C2 | C4 | sing | 1.54Å | 1.56Å | |
| C3 | C5 | sing | 1.55Å | 1.56Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O7 | sing | 1.43Å | 1.43Å | |
| O7 | C11 | sing | 1.36Å | 1.44Å | |
| C8 | C9 | doub | 1.37Å | 1.50Å | Aromatic |
| C8 | C14 | sing | 1.40Å | 1.33Å | Aromatic |
| C9 | C11 | sing | 1.40Å | 1.51Å | Aromatic |
| C9 | CL2 | sing | 1.74Å | 1.84Å | |
| C11 | C13 | doub | 1.38Å | 1.50Å | Aromatic |
| C13 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.42Å | 1.50Å | Aromatic |
| C14 | C19 | sing | 1.47Å | 1.52Å | |
| C15 | C16 | sing | 1.46Å | 1.44Å | |
| C16 | C17 | doub | 1.34Å | 1.35Å | |
| C17 | N18 | sing | 1.37Å | 1.41Å | |
| N18 | C19 | sing | 1.35Å | 1.44Å | |
| C19 | O21 | doub | 1.22Å | 1.36Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 104.8° | 108.5° |
| N1 | C2 | C4 | 104.3° | 107.3° |
| C2 | N1 | H1 | 110.6° | 111.0° |
| N1 | C2 | H21C | 110.7° | 109.9° |
| N1 | C2 | H22C | 110.7° | 109.9° |
| N1 | C3 | C5 | 107.2° | 104.8° |
| C3 | N1 | H1 | 110.6° | 111.0° |
| N1 | C3 | H31C | 110.0° | 110.4° |
| N1 | C3 | H32C | 110.0° | 110.3° |
| C2 | C4 | C5 | 103.0° | 103.0° |
| C2 | C4 | C6 | 112.1° | 110.7° |
| C4 | C2 | H21C | 110.7° | 109.8° |
| C4 | C2 | H22C | 110.7° | 109.9° |
| C2 | C4 | H4 | 109.7° | 110.6° |
| C3 | C5 | C4 | 105.7° | 101.6° |
| C5 | C3 | H31C | 110.1° | 110.4° |
| C5 | C3 | H32C | 110.1° | 110.3° |
| C3 | C5 | H51C | 110.4° | 111.0° |
| C3 | C5 | H52C | 110.4° | 111.0° |
| C5 | C4 | C6 | 111.6° | 110.7° |
| C5 | C4 | H4 | 110.0° | 110.7° |
| C4 | C5 | H51C | 110.4° | 111.0° |
| C4 | C5 | H52C | 110.4° | 111.0° |
| C4 | C6 | O7 | 103.3° | 109.5° |
| C6 | C4 | H4 | 110.2° | 110.8° |
| C4 | C6 | H61C | 111.0° | 109.5° |
| C4 | C6 | H62C | 111.0° | 109.5° |
| C6 | O7 | C11 | 117.7° | 117.0° |
| O7 | C6 | H61C | 111.0° | 109.5° |
| O7 | C6 | H62C | 111.0° | 109.5° |
| O7 | C11 | C9 | 107.3° | 119.7° |
| O7 | C11 | C13 | 111.2° | 119.7° |
| C9 | C8 | C14 | 117.8° | 119.7° |
| C8 | C9 | C11 | 112.6° | 120.8° |
| C8 | C9 | CL2 | 109.8° | 119.6° |
| C9 | C8 | H8 | 121.1° | 120.1° |
| C8 | C14 | C15 | 121.7° | 119.8° |
| C8 | C14 | C19 | 120.4° | 121.9° |
| C14 | C8 | H8 | 121.1° | 120.1° |
| C11 | C9 | CL2 | 108.4° | 119.6° |
| C9 | C11 | C13 | 109.5° | 120.6° |
| C11 | C13 | C15 | 118.7° | 119.4° |
| C11 | C13 | H131 | 120.7° | 120.3° |
| C13 | C15 | C14 | 118.8° | 119.7° |
| C13 | C15 | C16 | 123.0° | 122.0° |
| C15 | C13 | H131 | 120.6° | 120.3° |
| C15 | C14 | C19 | 117.7° | 118.3° |
| C14 | C15 | C16 | 118.0° | 118.4° |
| C14 | C19 | N18 | 115.8° | 119.3° |
| C14 | C19 | O21 | 109.2° | 120.4° |
| C15 | C16 | C17 | 120.7° | 119.4° |
| C15 | C16 | H16 | 119.7° | 120.3° |
| C16 | C17 | N18 | 124.1° | 122.4° |
| C17 | C16 | H16 | 119.6° | 120.3° |
| C16 | C17 | H17 | 117.9° | 118.8° |
| C17 | N18 | C19 | 120.7° | 122.3° |
| N18 | C17 | H17 | 117.9° | 118.8° |
| C17 | N18 | H18 | 119.7° | 118.9° |
| N18 | C19 | O21 | 115.2° | 120.3° |
| C19 | N18 | H18 | 119.6° | 118.8° |
| H21C | C2 | H22C | 109.5° | 110.0° |
| H31C | C3 | H32C | 109.5° | 110.4° |
| H51C | C5 | H52C | 109.5° | 110.9° |
| H61C | C6 | H62C | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | H1 | 119.3° | 122.2° |
| N1 | C2 | C4 | H21C | 119.2° | 119.4° |
| N1 | C2 | C4 | H22C | 119.2° | 119.4° |
| C2 | N1 | C3 | C5 | 23.9° | 24.2° |
| N1 | C2 | C4 | C5 | 37.0° | 22.2° |
| N1 | C2 | C4 | C6 | 157.1° | 140.6° |
| N1 | C2 | H21C | H22C | 122.4° | 121.1° |
| C2 | N1 | C3 | H31C | 143.5° | 94.7° |
| C2 | N1 | C3 | H32C | 95.7° | 143.0° |
| N1 | C2 | C4 | H4 | 80.1° | 96.1° |
| C3 | N1 | C2 | C4 | 37.9° | 1.1° |
| N1 | C3 | C5 | H31C | 119.6° | 118.9° |
| N1 | C3 | C5 | H32C | 119.6° | 118.8° |
| N1 | C3 | C5 | C4 | 0.6° | 37.1° |
| C3 | N1 | C2 | H21C | 81.3° | 120.4° |
| C3 | N1 | C2 | H22C | 157.0° | 118.4° |
| N1 | C3 | H31C | H32C | 121.0° | 122.3° |
| N1 | C3 | C5 | H51C | 118.8° | 155.2° |
| N1 | C3 | C5 | H52C | 120.0° | 81.0° |
| C2 | C4 | C5 | C3 | 21.9° | 35.6° |
| C2 | C4 | C5 | C6 | 120.4° | 118.4° |
| C2 | C4 | C5 | H4 | 116.9° | 118.3° |
| C2 | C4 | C6 | H4 | 122.5° | 123.2° |
| C2 | C4 | C6 | O7 | 83.9° | 66.4° |
| C4 | C2 | N1 | H1 | 81.4° | 123.3° |
| C4 | C2 | H21C | H22C | 122.4° | 121.1° |
| C2 | C4 | C5 | H51C | 141.3° | 153.7° |
| C2 | C4 | C5 | H52C | 97.6° | 82.5° |
| C2 | C4 | C6 | H61C | 157.1° | 173.5° |
| C2 | C4 | C6 | H62C | 35.1° | 53.6° |
| C3 | C5 | C4 | H51C | 119.4° | 118.1° |
| C3 | C5 | C4 | H52C | 119.4° | 118.1° |
| C3 | C5 | C4 | C6 | 142.3° | 154.0° |
| C5 | C3 | N1 | H1 | 95.4° | 146.4° |
| C5 | C3 | H31C | H32C | 121.1° | 122.3° |
| C3 | C5 | C4 | H4 | 95.0° | 82.7° |
| C3 | C5 | H51C | H52C | 121.8° | 123.9° |
| C5 | C4 | C6 | H4 | 122.6° | 123.2° |
| C5 | C4 | C6 | O7 | 161.2° | 179.9° |
| C5 | C4 | C2 | H21C | 82.2° | 97.1° |
| C5 | C4 | C2 | H22C | 156.2° | 141.7° |
| C4 | C5 | C3 | H31C | 120.2° | 81.8° |
| C4 | C5 | C3 | H32C | 119.0° | 155.9° |
| C4 | C5 | H51C | H52C | 121.7° | 123.8° |
| C5 | C4 | C6 | H61C | 42.1° | 59.9° |
| C5 | C4 | C6 | H62C | 79.8° | 60.0° |
| C4 | C6 | O7 | H61C | 119.0° | 120.0° |
| C4 | C6 | O7 | H62C | 119.0° | 120.0° |
| C4 | C6 | O7 | C11 | 161.7° | 180.0° |
| C6 | C4 | C2 | H21C | 37.9° | 21.3° |
| C6 | C4 | C2 | H22C | 83.7° | 99.9° |
| C6 | C4 | C5 | H51C | 98.3° | 87.9° |
| C6 | C4 | C5 | H52C | 22.9° | 36.0° |
| C4 | C6 | H61C | H62C | 122.8° | 120.0° |
| C6 | O7 | C11 | C9 | 175.0° | 180.0° |
| C6 | O7 | C11 | C13 | 65.3° | 0.0° |
| O7 | C6 | C4 | H4 | 38.6° | 56.7° |
| O7 | C6 | H61C | H62C | 122.9° | 120.0° |
| O7 | C11 | C9 | C8 | 173.4° | 180.0° |
| O7 | C11 | C9 | C13 | 120.8° | 180.0° |
| O7 | C11 | C9 | CL2 | 64.9° | 0.0° |
| O7 | C11 | C13 | C15 | 158.3° | 180.0° |
| C11 | O7 | C6 | H61C | 79.3° | 60.0° |
| C11 | O7 | C6 | H62C | 42.7° | 60.0° |
| O7 | C11 | C13 | H131 | 21.7° | 0.0° |
| C9 | C8 | C14 | H8 | 180.0° | 179.7° |
| C8 | C9 | C11 | CL2 | 121.6° | 179.9° |
| C8 | C9 | C11 | C13 | 52.6° | 0.0° |
| C9 | C8 | C14 | C15 | 7.2° | 0.1° |
| C9 | C8 | C14 | C19 | 177.8° | 180.0° |
| C14 | C8 | C9 | C11 | 38.1° | 0.0° |
| C14 | C8 | C9 | CL2 | 158.9° | 180.0° |
| C8 | C14 | C15 | C13 | 7.6° | 0.1° |
| C8 | C14 | C15 | C19 | 175.2° | 179.9° |
| C8 | C14 | C15 | C16 | 167.2° | 179.9° |
| C8 | C14 | C19 | N18 | 164.8° | 179.9° |
| C8 | C14 | C19 | O21 | 32.7° | 0.1° |
| C9 | C11 | C13 | C15 | 39.8° | 0.0° |
| C11 | C9 | C8 | H8 | 141.9° | 179.7° |
| C9 | C11 | C13 | H131 | 140.1° | 180.0° |
| CL2 | C9 | C11 | C13 | 174.2° | 180.0° |
| CL2 | C9 | C8 | H8 | 21.1° | 0.3° |
| C11 | C13 | C15 | H131 | 180.0° | 180.0° |
| C11 | C13 | C15 | C14 | 10.5° | 0.0° |
| C11 | C13 | C15 | C16 | 175.0° | 179.9° |
| C13 | C15 | C14 | C16 | 174.7° | 180.0° |
| C13 | C15 | C14 | C19 | 167.6° | 180.0° |
| C13 | C15 | C16 | C17 | 178.1° | 180.0° |
| C13 | C15 | C16 | H16 | 1.9° | 0.0° |
| C14 | C15 | C16 | C17 | 7.4° | 0.0° |
| C15 | C14 | C19 | N18 | 20.0° | 0.0° |
| C15 | C14 | C19 | O21 | 152.0° | 180.0° |
| C15 | C14 | C8 | H8 | 172.9° | 179.8° |
| C14 | C15 | C13 | H131 | 169.5° | 180.0° |
| C14 | C15 | C16 | H16 | 172.6° | 180.0° |
| C19 | C14 | C15 | C16 | 17.7° | 0.0° |
| C14 | C19 | N18 | C17 | 12.7° | 0.0° |
| C14 | C19 | N18 | O21 | 129.2° | 180.0° |
| C19 | C14 | C8 | H8 | 2.2° | 0.3° |
| C14 | C19 | N18 | H18 | 167.3° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | N18 | 0.6° | 0.1° |
| C16 | C15 | C13 | H131 | 5.0° | 0.0° |
| C15 | C16 | C17 | H17 | 179.5° | 179.9° |
| C16 | C17 | N18 | H17 | 180.0° | 179.9° |
| C16 | C17 | N18 | C19 | 2.4° | 0.1° |
| C16 | C17 | N18 | H18 | 177.6° | 180.0° |
| C17 | N18 | C19 | H18 | 180.0° | 180.0° |
| C17 | N18 | C19 | O21 | 141.8° | 179.9° |
| N18 | C17 | C16 | H16 | 179.4° | 180.0° |
| C19 | N18 | C17 | H17 | 177.6° | 180.0° |
| O21 | C19 | N18 | H18 | 38.2° | 0.0° |
| H1 | N1 | C2 | H21C | 159.4° | 117.4° |
| H1 | N1 | C2 | H22C | 37.8° | 3.8° |
| H1 | N1 | C3 | H31C | 24.3° | 27.5° |
| H1 | N1 | C3 | H32C | 145.0° | 94.8° |
| H21C | C2 | C4 | H4 | 160.7° | 144.5° |
| H22C | C2 | C4 | H4 | 39.1° | 23.3° |
| H31C | C3 | C5 | H51C | 0.8° | 36.3° |
| H31C | C3 | C5 | H52C | 120.4° | 160.1° |
| H32C | C3 | C5 | H51C | 121.6° | 86.0° |
| H32C | C3 | C5 | H52C | 0.4° | 37.8° |
| H4 | C4 | C5 | H51C | 24.4° | 35.4° |
| H4 | C4 | C5 | H52C | 145.6° | 159.2° |
| H4 | C4 | C6 | H61C | 80.4° | 63.3° |
| H4 | C4 | C6 | H62C | 157.6° | 176.7° |
| H16 | C16 | C17 | H17 | 0.5° | 0.1° |
| H17 | C17 | N18 | H18 | 2.4° | 0.1° |
