A1LYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N07 | C02 | doub | 1.30Å | 1.28Å | |
| C02 | N01 | sing | 1.37Å | 1.56Å | |
| C02 | S03 | sing | 1.77Å | 1.67Å | |
| N01 | C05 | sing | 1.32Å | 1.56Å | |
| S03 | C04 | sing | 1.77Å | 1.65Å | |
| C05 | C04 | sing | 1.47Å | 1.57Å | |
| C05 | O06 | doub | 1.22Å | 1.18Å | |
| C04 | C08 | doub | 1.36Å | 1.33Å | |
| C08 | C09 | sing | 1.47Å | 1.53Å | |
| C09 | C14 | doub | 1.40Å | 1.52Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.52Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.52Å | Aromatic |
| O15 | C10 | sing | 1.36Å | 1.44Å | |
| O15 | C18 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | doub | 1.39Å | 1.53Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.48Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.48Å | Aromatic |
| C11 | O16 | sing | 1.36Å | 1.37Å | |
| O16 | C17 | sing | 1.43Å | 1.42Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| N07 | H5 | sing | 0.97Å | 1.00Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N07 | C02 | N01 | 132.4° | 126.6° |
| N07 | C02 | S03 | 127.5° | 126.7° |
| C02 | N07 | H5 | 112.0° | 120.0° |
| N01 | C02 | S03 | 100.0° | 106.7° |
| C02 | N01 | C05 | 116.4° | 118.7° |
| C02 | N01 | H14 | 121.8° | 120.7° |
| C02 | S03 | C04 | 110.5° | 94.8° |
| N01 | C05 | C04 | 107.3° | 115.3° |
| N01 | C05 | O06 | 128.9° | 122.4° |
| C05 | N01 | H14 | 121.8° | 120.6° |
| S03 | C04 | C05 | 105.7° | 104.6° |
| S03 | C04 | C08 | 128.3° | 127.7° |
| C04 | C05 | O06 | 123.8° | 122.3° |
| C05 | C04 | C08 | 126.0° | 127.7° |
| C04 | C08 | C09 | 120.1° | 120.0° |
| C04 | C08 | H7 | 119.9° | 120.0° |
| C08 | C09 | C14 | 119.7° | 120.2° |
| C08 | C09 | C10 | 124.7° | 120.2° |
| C09 | C08 | H7 | 119.9° | 120.0° |
| C14 | C09 | C10 | 115.5° | 119.6° |
| C09 | C14 | C13 | 118.4° | 120.0° |
| C09 | C14 | H10 | 120.8° | 120.0° |
| C09 | C10 | O15 | 118.5° | 120.2° |
| C09 | C10 | C11 | 121.7° | 119.7° |
| C14 | C13 | C12 | 128.5° | 120.3° |
| C14 | C13 | H1 | 115.7° | 119.9° |
| C13 | C14 | H10 | 120.8° | 120.0° |
| C10 | O15 | C18 | 114.6° | 117.0° |
| O15 | C10 | C11 | 119.7° | 120.2° |
| O15 | C18 | H11 | 109.5° | 109.5° |
| O15 | C18 | H12 | 109.4° | 109.5° |
| O15 | C18 | H13 | 109.5° | 109.5° |
| C10 | C11 | C12 | 123.9° | 120.0° |
| C10 | C11 | O16 | 125.9° | 120.0° |
| C13 | C12 | C11 | 111.9° | 120.4° |
| C12 | C13 | H1 | 115.7° | 119.8° |
| C13 | C12 | H9 | 124.0° | 119.8° |
| C12 | C11 | O16 | 110.3° | 120.0° |
| C11 | C12 | H9 | 124.0° | 119.8° |
| C11 | O16 | C17 | 114.6° | 117.0° |
| O16 | C17 | H2 | 109.5° | 109.5° |
| O16 | C17 | H3 | 109.5° | 109.5° |
| O16 | C17 | H4 | 109.5° | 109.4° |
| H2 | C17 | H3 | 109.4° | 109.6° |
| H2 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N07 | C02 | N01 | S03 | 178.9° | 180.0° |
| N07 | C02 | N01 | C05 | 178.6° | 180.0° |
| N07 | C02 | S03 | C04 | 179.7° | 179.9° |
| N07 | C02 | N01 | H14 | 1.3° | 0.3° |
| C02 | N01 | C05 | H14 | 180.0° | 179.7° |
| N01 | C02 | S03 | C04 | 1.3° | 0.0° |
| C02 | N01 | C05 | C04 | 2.7° | 0.1° |
| C02 | N01 | C05 | O06 | 178.9° | 179.7° |
| N01 | C02 | N07 | H5 | 178.7° | 180.0° |
| S03 | C02 | N01 | C05 | 2.5° | 0.0° |
| C02 | S03 | C04 | C05 | 0.1° | 0.1° |
| C02 | S03 | C04 | C08 | 179.8° | 180.0° |
| S03 | C02 | N07 | H5 | 0.0° | 0.0° |
| S03 | C02 | N01 | H14 | 177.6° | 179.7° |
| N01 | C05 | C04 | S03 | 1.5° | 0.1° |
| N01 | C05 | C04 | O06 | 178.5° | 179.8° |
| N01 | C05 | C04 | C08 | 178.8° | 180.0° |
| S03 | C04 | C05 | C08 | 179.7° | 180.0° |
| S03 | C04 | C05 | O06 | 180.0° | 179.7° |
| S03 | C04 | C08 | C09 | 163.6° | 172.0° |
| S03 | C04 | C08 | H7 | 16.4° | 8.0° |
| C05 | C04 | C08 | C09 | 16.1° | 7.9° |
| C05 | C04 | C08 | H7 | 163.9° | 172.1° |
| C04 | C05 | N01 | H14 | 177.3° | 179.8° |
| O06 | C05 | C04 | C08 | 0.2° | 0.2° |
| O06 | C05 | N01 | H14 | 1.1° | 0.1° |
| C04 | C08 | C09 | H7 | 180.0° | 180.0° |
| C04 | C08 | C09 | C14 | 53.2° | 42.7° |
| C04 | C08 | C09 | C10 | 125.3° | 137.3° |
| C08 | C09 | C14 | C10 | 178.7° | 180.0° |
| C08 | C09 | C14 | C13 | 177.3° | 179.9° |
| C08 | C09 | C10 | O15 | 1.7° | 0.2° |
| C08 | C09 | C10 | C11 | 178.9° | 180.0° |
| C08 | C09 | C14 | H10 | 2.7° | 0.0° |
| C09 | C14 | C13 | H10 | 180.0° | 179.9° |
| C14 | C09 | C10 | O15 | 179.7° | 179.7° |
| C14 | C09 | C10 | C11 | 0.4° | 0.0° |
| C09 | C14 | C13 | C12 | 3.2° | 0.1° |
| C09 | C14 | C13 | H1 | 176.8° | 180.0° |
| C14 | C09 | C08 | H7 | 126.7° | 137.3° |
| C10 | C09 | C14 | C13 | 1.3° | 0.1° |
| C09 | C10 | O15 | C11 | 179.4° | 179.7° |
| C09 | C10 | O15 | C18 | 96.7° | 89.7° |
| C09 | C10 | C11 | C12 | 0.7° | 0.1° |
| C09 | C10 | C11 | O16 | 179.3° | 180.0° |
| C10 | C09 | C08 | H7 | 54.7° | 42.7° |
| C10 | C09 | C14 | H10 | 178.7° | 180.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 2.8° | 0.1° |
| C14 | C13 | C12 | H9 | 177.3° | 180.0° |
| O15 | C10 | C11 | C12 | 180.0° | 179.7° |
| O15 | C10 | C11 | O16 | 0.0° | 0.2° |
| C10 | O15 | C18 | H11 | 180.0° | 180.0° |
| C10 | O15 | C18 | H12 | 60.0° | 60.0° |
| C10 | O15 | C18 | H13 | 60.0° | 60.0° |
| C18 | O15 | C10 | C11 | 82.7° | 90.0° |
| O15 | C18 | H11 | H12 | 120.0° | 120.0° |
| O15 | C18 | H11 | H13 | 120.0° | 120.0° |
| O15 | C18 | H12 | H13 | 120.0° | 120.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | O16 | 180.0° | 179.9° |
| C10 | C11 | O16 | C17 | 172.1° | 180.0° |
| C10 | C11 | C12 | H9 | 179.3° | 179.9° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | O16 | 179.3° | 179.9° |
| C12 | C13 | C14 | H10 | 176.8° | 180.0° |
| C12 | C11 | O16 | C17 | 7.9° | 0.1° |
| C11 | C12 | C13 | H1 | 177.2° | 180.0° |
| C11 | O16 | C17 | H2 | 180.0° | 60.0° |
| C11 | O16 | C17 | H3 | 60.0° | 60.1° |
| C11 | O16 | C17 | H4 | 60.0° | 180.0° |
| O16 | C11 | C12 | H9 | 0.7° | 0.0° |
| O16 | C17 | H2 | H3 | 120.0° | 120.1° |
| O16 | C17 | H2 | H4 | 120.0° | 119.9° |
| O16 | C17 | H3 | H4 | 120.0° | 119.9° |
| H1 | C13 | C12 | H9 | 2.8° | 0.1° |
| H1 | C13 | C14 | H10 | 3.2° | 0.1° |
| H2 | C17 | H3 | H4 | 120.0° | 120.0° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
