A1LW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N17 | sing | 1.46Å | 1.45Å | |
| N17 | N18 | sing | 1.40Å | 1.39Å | Aromatic |
| N17 | C16 | sing | 1.35Å | 1.32Å | Aromatic |
| N18 | C19 | doub | 1.30Å | 1.33Å | Aromatic |
| C16 | O20 | sing | 1.35Å | 1.39Å | |
| C16 | C15 | doub | 1.39Å | 1.36Å | Aromatic |
| C19 | C15 | sing | 1.42Å | 1.38Å | Aromatic |
| C15 | C07 | sing | 1.47Å | 1.51Å | |
| C07 | O08 | doub | 1.22Å | 1.19Å | |
| C07 | C01 | sing | 1.48Å | 1.50Å | |
| C02 | C01 | doub | 1.40Å | 1.63Å | Aromatic |
| C02 | C03 | sing | 1.37Å | 1.56Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.57Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.48Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.48Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.69Å | Aromatic |
| C04 | N09 | sing | 1.40Å | 1.38Å | |
| C05 | N11 | sing | 1.41Å | 1.52Å | |
| C14 | N09 | sing | 1.47Å | 1.43Å | |
| N09 | S10 | sing | 1.67Å | 1.71Å | |
| N11 | S10 | sing | 1.67Å | 1.52Å | |
| N11 | C13 | sing | 1.47Å | 1.44Å | |
| S10 | O12 | doub | 1.42Å | 1.45Å | |
| S10 | O22 | doub | 1.42Å | 1.45Å | |
| C13 | C23 | sing | 1.53Å | 1.51Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| O20 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N17 | N18 | 126.1° | 125.8° |
| C21 | N17 | C16 | 125.7° | 125.7° |
| N17 | C21 | H4 | 109.5° | 109.5° |
| N17 | C21 | H5 | 109.5° | 109.5° |
| N17 | C21 | H6 | 109.5° | 109.4° |
| N18 | N17 | C16 | 108.2° | 108.5° |
| N17 | N18 | C19 | 108.0° | 109.2° |
| N17 | C16 | O20 | 126.1° | 126.4° |
| N17 | C16 | C15 | 108.1° | 107.2° |
| N18 | C19 | C15 | 107.6° | 108.1° |
| N18 | C19 | H13 | 126.2° | 125.9° |
| O20 | C16 | C15 | 125.7° | 126.4° |
| C16 | O20 | H3 | 109.5° | 114.0° |
| C16 | C15 | C19 | 108.1° | 107.0° |
| C16 | C15 | C07 | 125.9° | 126.6° |
| C19 | C15 | C07 | 126.0° | 126.5° |
| C15 | C19 | H13 | 126.2° | 126.0° |
| C15 | C07 | O08 | 123.5° | 119.9° |
| C15 | C07 | C01 | 117.7° | 120.0° |
| O08 | C07 | C01 | 118.8° | 120.0° |
| C07 | C01 | C02 | 119.3° | 120.2° |
| C07 | C01 | C06 | 119.1° | 120.2° |
| C01 | C02 | C03 | 118.6° | 119.8° |
| C02 | C01 | C06 | 121.6° | 119.6° |
| C01 | C02 | H7 | 120.7° | 120.1° |
| C02 | C03 | C04 | 119.8° | 121.0° |
| C03 | C02 | H7 | 120.7° | 120.1° |
| C02 | C03 | H8 | 120.1° | 119.5° |
| C01 | C06 | C05 | 118.3° | 120.6° |
| C01 | C06 | H9 | 120.9° | 119.7° |
| C03 | C04 | C05 | 121.2° | 119.5° |
| C03 | C04 | N09 | 130.9° | 125.8° |
| C04 | C03 | H8 | 120.1° | 119.6° |
| C06 | C05 | C04 | 120.6° | 119.6° |
| C06 | C05 | N11 | 131.2° | 125.9° |
| C05 | C06 | H9 | 120.9° | 119.7° |
| C05 | C04 | N09 | 107.9° | 114.7° |
| C04 | C05 | N11 | 108.2° | 114.6° |
| C04 | N09 | C14 | 126.1° | 127.4° |
| C04 | N09 | S10 | 109.0° | 105.3° |
| C05 | N11 | S10 | 107.5° | 105.0° |
| C05 | N11 | C13 | 124.6° | 127.5° |
| C14 | N09 | S10 | 124.8° | 127.4° |
| N09 | C14 | H10 | 109.5° | 109.4° |
| N09 | C14 | H11 | 109.5° | 109.4° |
| N09 | C14 | H12 | 109.5° | 109.5° |
| N09 | S10 | N11 | 106.7° | 100.5° |
| N09 | S10 | O12 | 110.2° | 107.4° |
| N09 | S10 | O22 | 104.8° | 107.4° |
| S10 | N11 | C13 | 127.9° | 127.5° |
| N11 | S10 | O12 | 108.1° | 107.4° |
| N11 | S10 | O22 | 110.9° | 107.6° |
| N11 | C13 | C23 | 103.7° | 109.5° |
| N11 | C13 | H1 | 110.9° | 109.4° |
| N11 | C13 | H2 | 110.9° | 109.5° |
| O12 | S10 | O22 | 115.8° | 124.1° |
| C23 | C13 | H1 | 110.9° | 109.5° |
| C23 | C13 | H2 | 110.9° | 109.5° |
| C13 | C23 | H14 | 109.5° | 109.5° |
| C13 | C23 | H15 | 109.5° | 109.5° |
| C13 | C23 | H16 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H6 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.4° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.4° |
| H14 | C23 | H16 | 109.4° | 109.5° |
| H15 | C23 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N17 | N18 | C16 | 179.6° | 180.0° |
| C21 | N17 | N18 | C19 | 179.9° | 179.7° |
| C21 | N17 | C16 | O20 | 0.1° | 0.0° |
| C21 | N17 | C16 | C15 | 180.0° | 180.0° |
| N17 | C21 | H4 | H5 | 120.0° | 120.1° |
| N17 | C21 | H4 | H6 | 120.0° | 120.0° |
| N17 | C21 | H5 | H6 | 120.0° | 120.0° |
| N18 | N17 | C16 | O20 | 179.7° | 180.0° |
| N18 | N17 | C16 | C15 | 0.4° | 0.0° |
| N17 | N18 | C19 | C15 | 0.1° | 0.4° |
| N18 | N17 | C21 | H4 | 0.0° | 89.9° |
| N18 | N17 | C21 | H5 | 120.0° | 150.0° |
| N18 | N17 | C21 | H6 | 120.0° | 30.0° |
| N17 | N18 | C19 | H13 | 180.0° | 180.0° |
| C16 | N17 | N18 | C19 | 0.3° | 0.2° |
| N17 | C16 | O20 | C15 | 179.9° | 180.0° |
| N17 | C16 | C15 | C19 | 0.4° | 0.3° |
| N17 | C16 | C15 | C07 | 180.0° | 179.9° |
| C16 | N17 | C21 | H4 | 179.5° | 90.1° |
| C16 | N17 | C21 | H5 | 60.5° | 30.0° |
| C16 | N17 | C21 | H6 | 59.5° | 149.9° |
| N17 | C16 | O20 | H3 | 177.9° | 90.1° |
| N18 | C19 | C15 | C16 | 0.2° | 0.4° |
| N18 | C19 | C15 | H13 | 180.0° | 179.6° |
| N18 | C19 | C15 | C07 | 179.9° | 179.9° |
| O20 | C16 | C15 | C19 | 179.7° | 179.8° |
| O20 | C16 | C15 | C07 | 0.1° | 0.1° |
| C16 | C15 | C19 | C07 | 179.7° | 179.7° |
| C16 | C15 | C07 | O08 | 6.4° | 7.0° |
| C16 | C15 | C07 | C01 | 173.8° | 173.0° |
| C16 | C15 | C19 | H13 | 179.8° | 180.0° |
| C15 | C16 | O20 | H3 | 2.3° | 90.0° |
| C19 | C15 | C07 | O08 | 173.2° | 173.4° |
| C19 | C15 | C07 | C01 | 6.6° | 6.6° |
| C15 | C07 | O08 | C01 | 179.9° | 179.9° |
| C15 | C07 | C01 | C02 | 61.0° | 30.1° |
| C15 | C07 | C01 | C06 | 118.9° | 150.2° |
| C07 | C15 | C19 | H13 | 0.1° | 0.3° |
| O08 | C07 | C01 | C02 | 118.8° | 150.0° |
| O08 | C07 | C01 | C06 | 61.2° | 29.8° |
| C07 | C01 | C02 | C06 | 179.9° | 179.8° |
| C07 | C01 | C02 | C03 | 179.7° | 179.7° |
| C07 | C01 | C06 | C05 | 179.9° | 179.7° |
| C07 | C01 | C02 | H7 | 0.4° | 0.3° |
| C07 | C01 | C06 | H9 | 0.1° | 0.2° |
| C01 | C02 | C03 | H7 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.5° | 0.1° |
| C02 | C01 | C06 | C05 | 0.2° | 0.1° |
| C01 | C02 | C03 | H8 | 179.5° | 180.0° |
| C02 | C01 | C06 | H9 | 179.8° | 180.0° |
| C03 | C02 | C01 | C06 | 0.4° | 0.1° |
| C02 | C03 | C04 | H8 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.1° |
| C02 | C03 | C04 | N09 | 178.6° | 180.0° |
| C01 | C06 | C05 | H9 | 180.0° | 179.9° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C01 | C06 | C05 | N11 | 179.1° | 179.9° |
| C06 | C01 | C02 | H7 | 179.6° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C03 | C04 | C05 | N09 | 178.6° | 179.9° |
| C03 | C04 | C05 | N11 | 179.2° | 179.9° |
| C03 | C04 | N09 | C14 | 1.6° | 0.1° |
| C03 | C04 | N09 | S10 | 174.2° | 179.9° |
| C04 | C03 | C02 | H7 | 179.5° | 179.9° |
| C06 | C05 | C04 | N11 | 179.4° | 179.9° |
| C06 | C05 | C04 | N09 | 178.8° | 180.0° |
| C06 | C05 | N11 | S10 | 173.6° | 180.0° |
| C06 | C05 | N11 | C13 | 4.8° | 0.0° |
| C05 | C04 | N09 | C14 | 180.0° | 180.0° |
| C05 | C04 | N09 | S10 | 4.2° | 0.0° |
| C04 | C05 | N11 | S10 | 5.6° | 0.0° |
| C04 | C05 | N11 | C13 | 175.9° | 180.0° |
| C05 | C04 | C03 | H8 | 179.6° | 180.0° |
| C04 | C05 | C06 | H9 | 179.9° | 179.9° |
| N09 | C04 | C05 | N11 | 0.6° | 0.0° |
| C04 | N09 | C14 | S10 | 175.2° | 180.0° |
| C04 | N09 | S10 | N11 | 7.8° | 0.0° |
| C04 | N09 | S10 | O12 | 125.0° | 112.2° |
| C04 | N09 | S10 | O22 | 109.8° | 112.3° |
| N09 | C04 | C03 | H8 | 1.3° | 0.1° |
| C04 | N09 | C14 | H10 | 175.2° | 0.0° |
| C04 | N09 | C14 | H11 | 64.8° | 120.0° |
| C04 | N09 | C14 | H12 | 55.2° | 120.0° |
| C05 | N11 | S10 | N09 | 7.9° | 0.0° |
| C05 | N11 | S10 | C13 | 178.4° | 180.0° |
| C05 | N11 | S10 | O12 | 126.4° | 112.1° |
| C05 | N11 | S10 | O22 | 105.7° | 112.2° |
| C05 | N11 | C13 | C23 | 80.0° | 85.0° |
| C05 | N11 | C13 | H1 | 39.0° | 155.0° |
| C05 | N11 | C13 | H2 | 160.9° | 35.0° |
| N11 | C05 | C06 | H9 | 0.8° | 0.0° |
| C14 | N09 | S10 | N11 | 176.3° | 180.0° |
| C14 | N09 | S10 | O12 | 59.1° | 67.8° |
| C14 | N09 | S10 | O22 | 66.1° | 67.7° |
| N09 | C14 | H10 | H11 | 120.0° | 119.9° |
| N09 | C14 | H10 | H12 | 120.0° | 120.0° |
| N09 | C14 | H11 | H12 | 120.0° | 120.0° |
| N09 | S10 | N11 | O12 | 118.5° | 112.2° |
| N09 | S10 | N11 | O22 | 113.5° | 112.2° |
| N09 | S10 | N11 | C13 | 173.8° | 180.0° |
| N09 | S10 | O12 | O22 | 118.6° | 126.2° |
| S10 | N09 | C14 | H10 | 0.0° | 180.0° |
| S10 | N09 | C14 | H11 | 120.0° | 60.0° |
| S10 | N09 | C14 | H12 | 120.0° | 60.0° |
| N11 | S10 | O12 | O22 | 125.1° | 126.5° |
| S10 | N11 | C13 | C23 | 98.0° | 95.0° |
| S10 | N11 | C13 | H1 | 142.9° | 25.0° |
| S10 | N11 | C13 | H2 | 21.0° | 145.0° |
| C13 | N11 | S10 | O12 | 55.3° | 67.9° |
| C13 | N11 | S10 | O22 | 72.7° | 67.8° |
| N11 | C13 | C23 | H1 | 119.1° | 120.0° |
| N11 | C13 | C23 | H2 | 119.0° | 120.0° |
| N11 | C13 | H1 | H2 | 122.7° | 120.0° |
| N11 | C13 | C23 | H14 | 180.0° | 60.0° |
| N11 | C13 | C23 | H15 | 60.0° | 60.0° |
| N11 | C13 | C23 | H16 | 60.0° | 180.0° |
| C23 | C13 | H1 | H2 | 122.7° | 120.0° |
| C13 | C23 | H14 | H15 | 120.0° | 120.0° |
| C13 | C23 | H14 | H16 | 120.0° | 120.1° |
| C13 | C23 | H15 | H16 | 120.0° | 120.0° |
| H1 | C13 | C23 | H14 | 60.9° | 180.0° |
| H1 | C13 | C23 | H15 | 179.1° | 60.0° |
| H1 | C13 | C23 | H16 | 59.1° | 60.0° |
| H2 | C13 | C23 | H14 | 61.0° | 60.0° |
| H2 | C13 | C23 | H15 | 59.1° | 180.0° |
| H2 | C13 | C23 | H16 | 179.1° | 60.0° |
| H4 | C21 | H5 | H6 | 120.0° | 120.0° |
| H7 | C02 | C03 | H8 | 0.5° | 0.0° |
| H10 | C14 | H11 | H12 | 120.0° | 120.1° |
| H14 | C23 | H15 | H16 | 119.9° | 120.0° |
