EAL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.28Å | |
| O2 | C3 | sing | 1.34Å | 1.27Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O3 | C3 | doub | 1.21Å | 1.22Å | |
| O4 | C9 | sing | 1.34Å | 1.28Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| O5 | C9 | doub | 1.21Å | 1.20Å | |
| N1 | C2 | sing | 1.47Å | 1.52Å | |
| N1 | C4 | sing | 1.47Å | 1.24Å | |
| N1 | H1 | sing | 1.01Å | 1.02Å | |
| N2 | C1 | sing | 1.35Å | 1.37Å | |
| N2 | C5 | sing | 1.47Å | 1.52Å | |
| N2 | C8 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.58Å | |
| C2 | C10 | sing | 1.53Å | 1.54Å | |
| C2 | HA | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C14 | sing | 1.53Å | 1.49Å | |
| C4 | HB | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.54Å | 1.55Å | |
| C5 | C9 | sing | 1.51Å | 1.59Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.55Å | 1.37Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.55Å | 1.46Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | H8C1 | sing | 1.09Å | 1.11Å | |
| C8 | H8C2 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | doub | 1.38Å | 1.48Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.47Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.46Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.47Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.38Å | 1.47Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.47Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N2 | 119.7° | 120.0° |
| O1 | C1 | C2 | 118.7° | 120.0° |
| C3 | O2 | H2 | 120.5° | 120.0° |
| O2 | C3 | O3 | 120.6° | 120.0° |
| O2 | C3 | C4 | 119.3° | 120.0° |
| O3 | C3 | C4 | 120.1° | 120.0° |
| C9 | O4 | H4 | 125.5° | 120.0° |
| O4 | C9 | O5 | 125.5° | 120.0° |
| O4 | C9 | C5 | 112.7° | 120.0° |
| O5 | C9 | C5 | 121.9° | 120.0° |
| C2 | N1 | C4 | 128.8° | 106.8° |
| C2 | N1 | H1 | 105.4° | 106.7° |
| N1 | C2 | C1 | 105.8° | 109.5° |
| N1 | C2 | C10 | 113.9° | 109.5° |
| N1 | C2 | HA | 109.4° | 109.4° |
| C4 | N1 | H1 | 105.5° | 106.7° |
| N1 | C4 | C3 | 109.5° | 109.5° |
| N1 | C4 | C14 | 128.2° | 109.5° |
| N1 | C4 | HB | 106.3° | 109.4° |
| C1 | N2 | C5 | 119.6° | 125.7° |
| C1 | N2 | C8 | 128.9° | 125.6° |
| N2 | C1 | C2 | 121.6° | 120.1° |
| C5 | N2 | C8 | 111.4° | 108.7° |
| N2 | C5 | C6 | 101.4° | 107.2° |
| N2 | C5 | C9 | 109.9° | 110.3° |
| N2 | C5 | H5 | 110.9° | 109.6° |
| N2 | C8 | C7 | 103.4° | 104.9° |
| N2 | C8 | H8C1 | 114.5° | 110.4° |
| N2 | C8 | H8C2 | 114.5° | 110.4° |
| C1 | C2 | C10 | 109.0° | 109.5° |
| C1 | C2 | HA | 109.4° | 109.4° |
| C10 | C2 | HA | 109.3° | 109.5° |
| C2 | C10 | H101 | 109.0° | 109.5° |
| C2 | C10 | H102 | 112.4° | 109.5° |
| C2 | C10 | H103 | 112.4° | 109.5° |
| C3 | C4 | C14 | 98.5° | 109.5° |
| C3 | C4 | HB | 106.3° | 109.5° |
| C14 | C4 | HB | 106.3° | 109.4° |
| C4 | C14 | C15 | 127.9° | 109.5° |
| C4 | C14 | H141 | 105.7° | 109.5° |
| C4 | C14 | H142 | 105.8° | 109.5° |
| C6 | C5 | C9 | 112.7° | 109.8° |
| C6 | C5 | H5 | 110.8° | 109.9° |
| C5 | C6 | C7 | 109.6° | 103.0° |
| C5 | C6 | H61 | 112.1° | 110.8° |
| C5 | C6 | H62 | 112.2° | 110.5° |
| C9 | C5 | H5 | 110.8° | 109.9° |
| C7 | C6 | H61 | 112.2° | 110.7° |
| C7 | C6 | H62 | 112.1° | 110.8° |
| C6 | C7 | C8 | 114.1° | 101.5° |
| C6 | C7 | H71 | 110.5° | 111.1° |
| C6 | C7 | H72 | 110.5° | 111.0° |
| H61 | C6 | H62 | 98.3° | 110.8° |
| C8 | C7 | H71 | 110.5° | 111.0° |
| C8 | C7 | H72 | 110.5° | 111.0° |
| C7 | C8 | H8C1 | 114.5° | 110.3° |
| C7 | C8 | H8C2 | 114.5° | 110.4° |
| H71 | C7 | H72 | 99.8° | 110.9° |
| H8C1 | C8 | H8C2 | 96.0° | 110.4° |
| H101 | C10 | H102 | 112.4° | 109.5° |
| H101 | C10 | H103 | 112.4° | 109.4° |
| H102 | C10 | H103 | 98.0° | 109.4° |
| C15 | C14 | H141 | 105.8° | 109.4° |
| C15 | C14 | H142 | 105.8° | 109.5° |
| C14 | C15 | C16 | 119.8° | 109.5° |
| C14 | C15 | H151 | 108.5° | 109.4° |
| C14 | C15 | H152 | 108.5° | 109.5° |
| H141 | C14 | H142 | 103.6° | 109.5° |
| C16 | C15 | H151 | 108.5° | 109.5° |
| C16 | C15 | H152 | 108.5° | 109.5° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C15 | C16 | C21 | 119.0° | 120.0° |
| H151 | C15 | H152 | 101.5° | 109.4° |
| C17 | C16 | C21 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C16 | C21 | C20 | 119.9° | 120.0° |
| C16 | C21 | H21 | 120.1° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.1° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 119.9° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 32.6° | 0.1° |
| O1 | C1 | N2 | C2 | 179.7° | 179.9° |
| O1 | C1 | N2 | C5 | 1.3° | 0.2° |
| O1 | C1 | N2 | C8 | 178.5° | 180.0° |
| O1 | C1 | C2 | C10 | 90.2° | 120.1° |
| O1 | C1 | C2 | HA | 150.3° | 120.0° |
| O2 | C3 | O3 | C4 | 178.0° | 180.0° |
| O2 | C3 | C4 | N1 | 52.9° | 30.0° |
| O2 | C3 | C4 | C14 | 82.9° | 90.1° |
| O2 | C3 | C4 | HB | 167.3° | 150.0° |
| H2 | O2 | C3 | O3 | 180.0° | 0.1° |
| H2 | O2 | C3 | C4 | 2.0° | 180.0° |
| O3 | C3 | C4 | N1 | 125.1° | 149.9° |
| O3 | C3 | C4 | C14 | 99.1° | 90.0° |
| O3 | C3 | C4 | HB | 10.7° | 30.0° |
| O4 | C9 | O5 | C5 | 179.1° | 180.0° |
| O4 | C9 | C5 | N2 | 148.1° | 179.5° |
| O4 | C9 | C5 | C6 | 99.6° | 61.5° |
| O4 | C9 | C5 | H5 | 25.2° | 59.5° |
| H4 | O4 | C9 | O5 | 180.0° | 0.0° |
| H4 | O4 | C9 | C5 | 0.8° | 180.0° |
| O5 | C9 | C5 | N2 | 31.1° | 0.5° |
| O5 | C9 | C5 | C6 | 81.2° | 118.5° |
| O5 | C9 | C5 | H5 | 154.0° | 120.4° |
| C2 | N1 | C4 | H1 | 125.3° | 113.9° |
| N1 | C2 | C1 | N2 | 147.1° | 180.0° |
| N1 | C2 | C1 | C10 | 122.8° | 120.1° |
| N1 | C2 | C1 | HA | 117.7° | 119.9° |
| N1 | C2 | C10 | HA | 122.7° | 120.0° |
| C2 | N1 | C4 | C3 | 60.7° | 89.9° |
| C2 | N1 | C4 | C14 | 179.2° | 150.0° |
| C2 | N1 | C4 | HB | 53.8° | 30.1° |
| N1 | C2 | C10 | H101 | 62.1° | 60.0° |
| N1 | C2 | C10 | H102 | 172.6° | 180.0° |
| N1 | C2 | C10 | H103 | 63.2° | 59.9° |
| C4 | N1 | C2 | C1 | 59.9° | 150.0° |
| C4 | N1 | C2 | C10 | 179.5° | 89.9° |
| C4 | N1 | C2 | HA | 57.8° | 30.1° |
| N1 | C4 | C3 | C14 | 135.8° | 120.1° |
| N1 | C4 | C3 | HB | 114.4° | 120.0° |
| N1 | C4 | C14 | HB | 127.0° | 119.9° |
| N1 | C4 | C14 | C15 | 148.1° | 59.9° |
| N1 | C4 | C14 | H141 | 86.7° | 60.0° |
| N1 | C4 | C14 | H142 | 22.8° | 180.0° |
| H1 | N1 | C2 | C1 | 174.9° | 36.1° |
| H1 | N1 | C2 | C10 | 55.2° | 156.2° |
| H1 | N1 | C2 | HA | 67.4° | 83.8° |
| H1 | N1 | C4 | C3 | 64.6° | 156.2° |
| H1 | N1 | C4 | C14 | 54.0° | 36.1° |
| H1 | N1 | C4 | HB | 179.0° | 83.8° |
| C1 | N2 | C5 | C8 | 179.9° | 179.8° |
| N2 | C1 | C2 | C10 | 90.1° | 59.9° |
| N2 | C1 | C2 | HA | 29.4° | 60.1° |
| C1 | N2 | C5 | C6 | 179.8° | 178.8° |
| C1 | N2 | C5 | C9 | 60.8° | 61.6° |
| C1 | N2 | C5 | H5 | 62.0° | 59.6° |
| C1 | N2 | C8 | C7 | 179.5° | 155.8° |
| C1 | N2 | C8 | H8C1 | 55.3° | 37.0° |
| C1 | N2 | C8 | H8C2 | 54.2° | 85.3° |
| C5 | N2 | C1 | C2 | 179.0° | 179.7° |
| N2 | C5 | C6 | C9 | 117.4° | 119.9° |
| N2 | C5 | C6 | H5 | 117.8° | 119.1° |
| N2 | C5 | C9 | H5 | 122.9° | 121.0° |
| N2 | C5 | C6 | C7 | 0.3° | 21.9° |
| N2 | C5 | C6 | H61 | 125.5° | 140.3° |
| N2 | C5 | C6 | H62 | 125.0° | 96.4° |
| C5 | N2 | C8 | C7 | 0.4° | 24.4° |
| C5 | N2 | C8 | H8C1 | 124.9° | 143.1° |
| C5 | N2 | C8 | H8C2 | 125.6° | 94.6° |
| C8 | N2 | C1 | C2 | 1.2° | 0.1° |
| C8 | N2 | C5 | C6 | 0.1° | 1.4° |
| C8 | N2 | C5 | C9 | 119.3° | 118.2° |
| C8 | N2 | C5 | H5 | 117.8° | 120.6° |
| N2 | C8 | C7 | C6 | 0.6° | 37.0° |
| N2 | C8 | C7 | H8C1 | 125.2° | 118.8° |
| N2 | C8 | C7 | H8C2 | 125.3° | 118.9° |
| N2 | C8 | C7 | H71 | 124.7° | 81.1° |
| N2 | C8 | C7 | H72 | 125.8° | 155.1° |
| N2 | C8 | H8C1 | H8C2 | 120.4° | 122.3° |
| C1 | C2 | C10 | HA | 119.5° | 119.9° |
| C1 | C2 | C10 | H101 | 180.0° | 60.1° |
| C1 | C2 | C10 | H102 | 54.7° | 59.9° |
| C1 | C2 | C10 | H103 | 54.7° | 179.9° |
| C2 | C10 | H101 | H102 | 125.3° | 120.1° |
| C2 | C10 | H101 | H103 | 125.3° | 120.0° |
| C2 | C10 | H102 | H103 | 118.3° | 120.0° |
| HA | C2 | C10 | H101 | 60.5° | 180.0° |
| HA | C2 | C10 | H102 | 64.7° | 60.0° |
| HA | C2 | C10 | H103 | 174.2° | 60.0° |
| C3 | C4 | C14 | HB | 109.8° | 120.0° |
| C3 | C4 | C14 | C15 | 88.8° | 180.0° |
| C3 | C4 | C14 | H141 | 36.5° | 60.0° |
| C3 | C4 | C14 | H142 | 146.0° | 59.9° |
| C4 | C14 | C15 | H141 | 125.3° | 120.0° |
| C4 | C14 | C15 | H142 | 125.3° | 120.1° |
| C4 | C14 | H141 | H142 | 111.0° | 120.0° |
| C4 | C14 | C15 | C16 | 179.6° | 180.0° |
| C4 | C14 | C15 | H151 | 54.4° | 60.0° |
| C4 | C14 | C15 | H152 | 55.1° | 59.9° |
| HB | C4 | C14 | C15 | 21.1° | 60.0° |
| HB | C4 | C14 | H141 | 146.3° | 180.0° |
| HB | C4 | C14 | H142 | 104.2° | 60.1° |
| C6 | C5 | C9 | H5 | 124.8° | 121.0° |
| C5 | C6 | C7 | H61 | 125.2° | 118.5° |
| C5 | C6 | C7 | H62 | 125.2° | 118.2° |
| C5 | C6 | H61 | H62 | 118.1° | 123.1° |
| C5 | C6 | C7 | C8 | 0.6° | 35.3° |
| C5 | C6 | C7 | H71 | 124.7° | 82.7° |
| C5 | C6 | C7 | H72 | 125.8° | 153.4° |
| C9 | C5 | C6 | C7 | 117.7° | 141.8° |
| C9 | C5 | C6 | H61 | 117.1° | 99.8° |
| C9 | C5 | C6 | H62 | 7.6° | 23.4° |
| H5 | C5 | C6 | C7 | 117.5° | 97.1° |
| H5 | C5 | C6 | H61 | 7.8° | 21.2° |
| H5 | C5 | C6 | H62 | 117.3° | 144.5° |
| C7 | C6 | H61 | H62 | 118.1° | 123.3° |
| C6 | C7 | C8 | H71 | 125.3° | 118.1° |
| C6 | C7 | C8 | H72 | 125.3° | 118.0° |
| C6 | C7 | H71 | H72 | 116.4° | 123.9° |
| C6 | C7 | C8 | H8C1 | 124.7° | 155.9° |
| C6 | C7 | C8 | H8C2 | 125.8° | 81.8° |
| H61 | C6 | C7 | C8 | 125.8° | 153.9° |
| H61 | C6 | C7 | H71 | 0.5° | 35.8° |
| H61 | C6 | C7 | H72 | 109.0° | 88.1° |
| H62 | C6 | C7 | C8 | 124.7° | 82.9° |
| H62 | C6 | C7 | H71 | 110.0° | 159.1° |
| H62 | C6 | C7 | H72 | 0.6° | 35.2° |
| C8 | C7 | H71 | H72 | 116.4° | 123.9° |
| C7 | C8 | H8C1 | H8C2 | 120.4° | 122.3° |
| H71 | C7 | C8 | H8C1 | 110.1° | 37.7° |
| H71 | C7 | C8 | H8C2 | 0.6° | 160.0° |
| H72 | C7 | C8 | H8C1 | 0.6° | 86.1° |
| H72 | C7 | C8 | H8C2 | 108.9° | 36.2° |
| H101 | C10 | H102 | H103 | 118.3° | 119.9° |
| C15 | C14 | H141 | H142 | 111.0° | 120.0° |
| C14 | C15 | C16 | H151 | 125.3° | 120.0° |
| C14 | C15 | C16 | H152 | 125.3° | 120.1° |
| C14 | C15 | H151 | H152 | 114.2° | 120.0° |
| C14 | C15 | C16 | C17 | 45.9° | 90.0° |
| C14 | C15 | C16 | C21 | 134.6° | 90.3° |
| H141 | C14 | C15 | C16 | 55.1° | 60.0° |
| H141 | C14 | C15 | H151 | 179.6° | 180.0° |
| H141 | C14 | C15 | H152 | 70.2° | 60.1° |
| H142 | C14 | C15 | C16 | 54.4° | 60.0° |
| H142 | C14 | C15 | H151 | 70.9° | 60.0° |
| H142 | C14 | C15 | H152 | 179.6° | 180.0° |
| C16 | C15 | H151 | H152 | 114.2° | 120.0° |
| C15 | C16 | C17 | C21 | 179.5° | 179.7° |
| C15 | C16 | C17 | C18 | 179.5° | 180.0° |
| C15 | C16 | C17 | H17 | 0.6° | 0.1° |
| C15 | C16 | C21 | C20 | 179.5° | 179.8° |
| C15 | C16 | C21 | H21 | 0.5° | 0.3° |
| H151 | C15 | C16 | C17 | 79.3° | 30.0° |
| H151 | C15 | C16 | C21 | 100.1° | 149.7° |
| H152 | C15 | C16 | C17 | 171.2° | 149.9° |
| H152 | C15 | C16 | C21 | 9.4° | 29.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C17 | C16 | C21 | C20 | 0.0° | 0.5° |
| C17 | C16 | C21 | H21 | 180.0° | 180.0° |
| C21 | C16 | C17 | C18 | 0.0° | 0.3° |
| C21 | C16 | C17 | H17 | 180.0° | 179.7° |
| C16 | C21 | C20 | C19 | 0.0° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.5° |
| C16 | C21 | C20 | H20 | 179.9° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| H19 | C19 | C20 | C21 | 179.9° | 179.8° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.1° | 0.2° |
