A1L4V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C04 | C03 | doub | 1.40Å | 1.48Å | |
| O05 | C04 | sing | 1.35Å | 1.38Å | |
| C06 | C04 | sing | 1.47Å | 1.53Å | |
| C07 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.37Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N12 | C11 | sing | 1.38Å | 1.53Å | |
| C14 | O13 | sing | 1.43Å | 1.41Å | |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C16 | C15 | doub | 1.34Å | 1.41Å | Aromatic |
| S17 | C16 | sing | 1.76Å | 1.69Å | Aromatic |
| C18 | S17 | sing | 1.71Å | 1.69Å | Aromatic |
| N19 | C18 | doub | 1.29Å | 1.34Å | Aromatic |
| O13 | N12 | sing | 1.42Å | 1.42Å | |
| C20 | N12 | sing | 1.34Å | 1.48Å | |
| O21 | C20 | doub | 1.22Å | 1.19Å | |
| C03 | C02 | sing | 1.47Å | 1.59Å | |
| N22 | C02 | sing | 1.35Å | 1.49Å | |
| C23 | N22 | sing | 1.47Å | 1.48Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C25 | C23 | sing | 1.53Å | 1.52Å | |
| C26 | C23 | sing | 1.51Å | 1.53Å | |
| O27 | C26 | doub | 1.21Å | 1.25Å | |
| O28 | C26 | sing | 1.34Å | 1.25Å | |
| C03 | C20 | sing | 1.46Å | 1.51Å | |
| C06 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | N19 | sing | 1.32Å | 1.36Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| O05 | H051 | sing | 0.97Å | 0.95Å | |
| O28 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 113.1° | 120.0° |
| O01 | C02 | N22 | 109.0° | 120.0° |
| C03 | C04 | O05 | 125.1° | 120.8° |
| C03 | C04 | C06 | 121.8° | 118.3° |
| C04 | C03 | C02 | 128.3° | 120.5° |
| C04 | C03 | C20 | 115.0° | 119.0° |
| O05 | C04 | C06 | 113.0° | 120.9° |
| C04 | O05 | H051 | 109.5° | 114.0° |
| C04 | C06 | C07 | 118.5° | 120.6° |
| C04 | C06 | C11 | 121.9° | 119.5° |
| C06 | C07 | C08 | 121.6° | 119.8° |
| C07 | C06 | C11 | 119.6° | 119.9° |
| C06 | C07 | H071 | 119.2° | 120.1° |
| C07 | C08 | C09 | 118.9° | 120.5° |
| C08 | C07 | H071 | 119.2° | 120.0° |
| C07 | C08 | H081 | 120.5° | 119.8° |
| C08 | C09 | C10 | 119.5° | 120.7° |
| C09 | C08 | H081 | 120.5° | 119.8° |
| C08 | C09 | H091 | 120.2° | 119.7° |
| C09 | C10 | C11 | 121.5° | 119.9° |
| C09 | C10 | H101 | 119.3° | 120.1° |
| C10 | C09 | H091 | 120.2° | 119.6° |
| C10 | C11 | N12 | 122.5° | 120.2° |
| C10 | C11 | C06 | 119.0° | 119.2° |
| C11 | C10 | H101 | 119.3° | 120.0° |
| C11 | N12 | O13 | 121.0° | 119.1° |
| C11 | N12 | C20 | 119.4° | 121.8° |
| N12 | C11 | C06 | 118.6° | 120.5° |
| O13 | C14 | C15 | 107.6° | 109.5° |
| C14 | O13 | N12 | 114.5° | 114.0° |
| O13 | C14 | H142 | 110.0° | 109.5° |
| O13 | C14 | H141 | 110.0° | 109.5° |
| C14 | C15 | C16 | 123.1° | 122.7° |
| C14 | C15 | N19 | 122.5° | 122.7° |
| C15 | C14 | H142 | 109.9° | 109.5° |
| C15 | C14 | H141 | 110.0° | 109.4° |
| C15 | C16 | S17 | 105.2° | 107.9° |
| C16 | C15 | N19 | 114.5° | 114.5° |
| C15 | C16 | H161 | 127.4° | 126.0° |
| C16 | S17 | C18 | 97.0° | 90.2° |
| S17 | C16 | H161 | 127.4° | 126.0° |
| S17 | C18 | N19 | 107.1° | 110.2° |
| S17 | C18 | H181 | 126.4° | 124.9° |
| C18 | N19 | C15 | 116.1° | 117.1° |
| N19 | C18 | H181 | 126.4° | 124.9° |
| O13 | N12 | C20 | 119.5° | 119.1° |
| N12 | C20 | O21 | 116.0° | 119.6° |
| N12 | C20 | C03 | 123.2° | 120.9° |
| O21 | C20 | C03 | 120.7° | 119.5° |
| C03 | C02 | N22 | 137.8° | 120.0° |
| C02 | C03 | C20 | 116.6° | 120.5° |
| C02 | N22 | C23 | 139.0° | 120.0° |
| C02 | N22 | H221 | 110.5° | 120.0° |
| N22 | C23 | C24 | 117.3° | 109.5° |
| N22 | C23 | C25 | 105.3° | 109.5° |
| N22 | C23 | C26 | 114.4° | 109.5° |
| C23 | N22 | H221 | 110.5° | 120.0° |
| C24 | C23 | C25 | 113.8° | 109.5° |
| C24 | C23 | C26 | 100.6° | 109.5° |
| C23 | C24 | H242 | 109.5° | 109.5° |
| C23 | C24 | H241 | 109.4° | 109.5° |
| C23 | C24 | H243 | 109.5° | 109.4° |
| C25 | C23 | C26 | 105.1° | 109.5° |
| C23 | C25 | H252 | 109.5° | 109.5° |
| C23 | C25 | H253 | 109.5° | 109.5° |
| C23 | C25 | H251 | 109.5° | 109.5° |
| C23 | C26 | O27 | 120.3° | 120.0° |
| C23 | C26 | O28 | 120.0° | 120.0° |
| O27 | C26 | O28 | 119.6° | 120.0° |
| C26 | O28 | H1 | 109.5° | 117.1° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.4° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H253 | C25 | H251 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 152.1° | 104.8° |
| O01 | C02 | C03 | N22 | 177.2° | 179.9° |
| O01 | C02 | N22 | C23 | 176.9° | 4.8° |
| O01 | C02 | C03 | C20 | 24.6° | 75.2° |
| O01 | C02 | N22 | H221 | 3.1° | 175.1° |
| C03 | C04 | O05 | C06 | 179.5° | 180.0° |
| C03 | C04 | C06 | C07 | 179.2° | 180.0° |
| C04 | C03 | C20 | N12 | 2.0° | 0.0° |
| C04 | C03 | C20 | O21 | 179.4° | 180.0° |
| C04 | C03 | C02 | C20 | 176.7° | 180.0° |
| C04 | C03 | C02 | N22 | 25.1° | 75.1° |
| C03 | C04 | C06 | C11 | 0.8° | 0.0° |
| C03 | C04 | O05 | H051 | 180.0° | 5.0° |
| O05 | C04 | C06 | C07 | 0.3° | 0.0° |
| O05 | C04 | C03 | C02 | 2.3° | 0.0° |
| O05 | C04 | C03 | C20 | 179.0° | 180.0° |
| O05 | C04 | C06 | C11 | 179.7° | 180.0° |
| C04 | C06 | C07 | C11 | 180.0° | 180.0° |
| C04 | C06 | C07 | C08 | 179.9° | 179.7° |
| C04 | C06 | C11 | C10 | 180.0° | 180.0° |
| C04 | C06 | C11 | N12 | 0.4° | 0.0° |
| C06 | C04 | C03 | C02 | 178.2° | 180.0° |
| C06 | C04 | C03 | C20 | 1.5° | 0.0° |
| C04 | C06 | C07 | H071 | 0.1° | 0.0° |
| C06 | C04 | O05 | H051 | 0.5° | 175.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C06 | C07 | C08 | C09 | 0.0° | 0.6° |
| C07 | C06 | C11 | C10 | 0.0° | 0.0° |
| C07 | C06 | C11 | N12 | 179.6° | 180.0° |
| C06 | C07 | C08 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 179.4° |
| C07 | C08 | C09 | C10 | 0.2° | 0.6° |
| C08 | C07 | C06 | C11 | 0.0° | 0.3° |
| C07 | C08 | C09 | H091 | 179.8° | 179.4° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.3° | 0.3° |
| C08 | C09 | C10 | H101 | 179.7° | 180.0° |
| C09 | C08 | C07 | H071 | 180.0° | 179.7° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | N12 | 179.4° | 180.0° |
| C09 | C10 | C11 | C06 | 0.2° | 0.0° |
| C10 | C09 | C08 | H081 | 179.8° | 180.0° |
| C10 | C11 | N12 | C06 | 179.6° | 180.0° |
| C10 | C11 | N12 | O13 | 1.3° | 0.0° |
| C10 | C11 | N12 | C20 | 179.6° | 180.0° |
| C11 | C10 | C09 | H091 | 179.7° | 179.7° |
| C11 | N12 | O13 | C14 | 73.3° | 90.0° |
| C11 | N12 | O13 | C20 | 178.3° | 180.0° |
| C11 | N12 | C20 | O21 | 179.7° | 180.0° |
| C11 | N12 | C20 | C03 | 1.7° | 0.0° |
| N12 | C11 | C10 | H101 | 0.6° | 0.3° |
| O13 | C14 | C15 | H142 | 119.7° | 120.1° |
| O13 | C14 | C15 | H141 | 119.7° | 119.9° |
| O13 | C14 | C15 | C16 | 26.2° | 0.2° |
| C14 | O13 | N12 | C20 | 108.4° | 90.0° |
| O13 | C14 | C15 | N19 | 153.4° | 180.0° |
| O13 | C14 | H142 | H141 | 120.9° | 120.0° |
| C14 | C15 | C16 | N19 | 179.6° | 179.8° |
| C14 | C15 | C16 | S17 | 179.9° | 180.0° |
| C14 | C15 | N19 | C18 | 180.0° | 180.0° |
| C15 | C14 | O13 | N12 | 128.8° | 180.0° |
| C15 | C14 | H142 | H141 | 120.9° | 120.0° |
| C14 | C15 | C16 | H161 | 0.1° | 0.1° |
| C15 | C16 | S17 | H161 | 180.0° | 180.0° |
| C15 | C16 | S17 | C18 | 0.4° | 0.1° |
| C16 | C15 | N19 | C18 | 0.4° | 0.2° |
| C16 | C15 | C14 | H142 | 93.5° | 120.3° |
| C16 | C15 | C14 | H141 | 145.9° | 119.7° |
| C16 | S17 | C18 | N19 | 0.2° | 0.0° |
| S17 | C16 | C15 | N19 | 0.5° | 0.2° |
| C16 | S17 | C18 | H181 | 179.8° | 180.0° |
| S17 | C18 | N19 | H181 | 180.0° | 179.9° |
| S17 | C18 | N19 | C15 | 0.1° | 0.1° |
| C18 | S17 | C16 | H161 | 179.7° | 179.8° |
| O13 | N12 | C20 | O21 | 1.4° | 0.0° |
| O13 | N12 | C20 | C03 | 180.0° | 180.0° |
| O13 | N12 | C11 | C06 | 179.1° | 180.0° |
| N12 | O13 | C14 | H142 | 9.1° | 59.9° |
| N12 | O13 | C14 | H141 | 111.5° | 60.1° |
| N12 | C20 | O21 | C03 | 178.6° | 180.0° |
| N12 | C20 | C03 | C02 | 179.1° | 180.0° |
| C20 | N12 | C11 | C06 | 0.8° | 0.0° |
| O21 | C20 | C03 | C02 | 2.3° | 0.0° |
| C03 | C02 | N22 | C23 | 5.8° | 175.1° |
| C03 | C02 | N22 | H221 | 174.1° | 5.0° |
| C02 | N22 | C23 | H221 | 180.0° | 179.9° |
| C02 | N22 | C23 | C24 | 48.7° | 60.0° |
| C02 | N22 | C23 | C25 | 79.0° | 60.0° |
| C02 | N22 | C23 | C26 | 166.1° | 179.9° |
| N22 | C02 | C03 | C20 | 158.2° | 104.9° |
| N22 | C23 | C24 | C25 | 123.5° | 120.0° |
| N22 | C23 | C24 | C26 | 124.7° | 120.0° |
| N22 | C23 | C25 | C26 | 121.1° | 120.0° |
| N22 | C23 | C26 | O27 | 98.9° | 145.0° |
| N22 | C23 | C26 | O28 | 84.4° | 35.0° |
| N22 | C23 | C24 | H242 | 180.0° | 60.0° |
| N22 | C23 | C24 | H241 | 60.0° | 60.0° |
| N22 | C23 | C24 | H243 | 60.0° | 180.0° |
| N22 | C23 | C25 | H252 | 180.0° | 60.0° |
| N22 | C23 | C25 | H253 | 60.0° | 60.0° |
| N22 | C23 | C25 | H251 | 60.0° | 180.0° |
| C24 | C23 | C25 | C26 | 109.0° | 120.0° |
| C24 | C23 | C26 | O27 | 27.8° | 25.1° |
| C24 | C23 | C26 | O28 | 148.9° | 155.0° |
| C23 | C24 | H242 | H241 | 120.0° | 120.0° |
| C23 | C24 | H242 | H243 | 120.0° | 120.0° |
| C23 | C24 | H241 | H243 | 120.0° | 120.0° |
| C24 | C23 | C25 | H252 | 50.2° | 60.0° |
| C24 | C23 | C25 | H253 | 170.2° | 180.0° |
| C24 | C23 | C25 | H251 | 69.8° | 60.0° |
| C24 | C23 | N22 | H221 | 131.3° | 120.0° |
| C25 | C23 | C26 | O27 | 146.2° | 95.0° |
| C25 | C23 | C26 | O28 | 30.5° | 85.0° |
| C25 | C23 | C24 | H242 | 56.5° | 180.0° |
| C25 | C23 | C24 | H241 | 63.5° | 60.0° |
| C25 | C23 | C24 | H243 | 176.5° | 60.0° |
| C23 | C25 | H252 | H253 | 120.0° | 120.0° |
| C23 | C25 | H252 | H251 | 120.0° | 120.0° |
| C23 | C25 | H253 | H251 | 120.0° | 120.0° |
| C25 | C23 | N22 | H221 | 101.0° | 120.0° |
| C23 | C26 | O27 | O28 | 176.7° | 180.0° |
| C26 | C23 | C24 | H242 | 55.3° | 60.0° |
| C26 | C23 | C24 | H241 | 175.3° | 180.0° |
| C26 | C23 | C24 | H243 | 64.7° | 60.0° |
| C26 | C23 | C25 | H252 | 58.9° | 180.0° |
| C26 | C23 | C25 | H253 | 61.1° | 60.0° |
| C26 | C23 | C25 | H251 | 178.9° | 60.0° |
| C26 | C23 | N22 | H221 | 13.9° | 0.0° |
| C23 | C26 | O28 | H1 | 176.7° | 180.0° |
| O27 | C26 | O28 | H1 | 0.0° | 0.0° |
| C06 | C11 | C10 | H101 | 179.8° | 179.7° |
| C11 | C06 | C07 | H071 | 180.0° | 180.0° |
| N19 | C15 | C14 | H142 | 86.9° | 60.0° |
| N19 | C15 | C14 | H141 | 33.7° | 60.0° |
| N19 | C15 | C16 | H161 | 179.5° | 179.7° |
| C15 | N19 | C18 | H181 | 179.9° | 179.9° |
| H101 | C10 | C09 | H091 | 0.3° | 0.0° |
| H242 | C24 | H241 | H243 | 120.0° | 120.0° |
| H071 | C07 | C08 | H081 | 0.0° | 0.3° |
| H081 | C08 | C09 | H091 | 0.2° | 0.0° |
| H252 | C25 | H253 | H251 | 120.0° | 120.0° |
