A1H8W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | P12 | doub | 1.48Å | 1.51Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| O15 | P12 | sing | 1.61Å | 1.52Å | |
| P12 | C04 | sing | 1.82Å | 1.85Å | |
| P12 | O14 | sing | 1.61Å | 1.50Å | |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C04 | N03 | sing | 1.46Å | 1.44Å | |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| C05 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| C02 | C16 | sing | 1.47Å | 1.53Å | |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.40Å | |
| C16 | C17 | doub | 1.34Å | 1.38Å | Aromatic |
| C16 | C24 | sing | 1.46Å | 1.41Å | Aromatic |
| C17 | S18 | sing | 1.70Å | 1.74Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.37Å | 1.39Å | Aromatic |
| C24 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| S18 | C19 | sing | 1.76Å | 1.73Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C23 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| N03 | H11 | sing | 0.97Å | 1.00Å | |
| O11 | H12 | sing | 0.97Å | 0.95Å | |
| O14 | H13 | sing | 0.97Å | 0.95Å | |
| O15 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | P12 | O15 | 109.0° | 109.5° |
| O13 | P12 | C04 | 106.8° | 109.5° |
| O13 | P12 | O14 | 111.7° | 109.5° |
| C07 | C06 | C05 | 120.1° | 120.0° |
| C06 | C07 | C08 | 119.8° | 120.1° |
| C07 | C06 | H7 | 119.9° | 120.0° |
| C06 | C07 | H8 | 120.1° | 119.9° |
| C06 | C05 | C04 | 118.9° | 120.0° |
| C06 | C05 | C10 | 120.0° | 120.0° |
| C05 | C06 | H7 | 119.9° | 120.0° |
| C07 | C08 | C09 | 120.3° | 120.0° |
| C08 | C07 | H8 | 120.1° | 119.9° |
| C07 | C08 | H9 | 119.9° | 120.0° |
| O15 | P12 | C04 | 111.0° | 109.5° |
| O15 | P12 | O14 | 109.7° | 109.4° |
| P12 | O15 | H14 | 109.5° | 114.0° |
| C04 | P12 | O14 | 108.6° | 109.5° |
| P12 | C04 | C05 | 112.1° | 109.5° |
| P12 | C04 | N03 | 104.6° | 109.4° |
| P12 | C04 | H6 | 107.8° | 109.5° |
| P12 | O14 | H13 | 109.5° | 114.0° |
| C05 | C04 | N03 | 107.2° | 109.5° |
| C04 | C05 | C10 | 121.0° | 120.0° |
| C05 | C04 | H6 | 111.8° | 109.5° |
| C04 | N03 | C02 | 123.4° | 120.0° |
| N03 | C04 | H6 | 113.2° | 109.5° |
| C04 | N03 | H11 | 118.3° | 120.0° |
| O01 | C02 | N03 | 121.5° | 120.0° |
| O01 | C02 | C16 | 123.0° | 120.0° |
| C05 | C10 | C09 | 119.8° | 119.8° |
| C05 | C10 | O11 | 121.9° | 120.0° |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C09 | C08 | H9 | 119.8° | 120.0° |
| C08 | C09 | H10 | 120.0° | 120.1° |
| N03 | C02 | C16 | 115.6° | 120.0° |
| C02 | N03 | H11 | 118.3° | 120.0° |
| C02 | C16 | C17 | 122.5° | 123.0° |
| C02 | C16 | C24 | 121.2° | 123.0° |
| C09 | C10 | O11 | 118.3° | 120.1° |
| C10 | C09 | H10 | 120.0° | 120.0° |
| C10 | O11 | H12 | 109.5° | 114.0° |
| C17 | C16 | C24 | 116.2° | 114.0° |
| C16 | C17 | S18 | 104.9° | 112.2° |
| C16 | C17 | H1 | 127.6° | 124.0° |
| C16 | C24 | C23 | 125.5° | 129.8° |
| C16 | C24 | C19 | 115.4° | 111.0° |
| C17 | S18 | C19 | 97.9° | 93.0° |
| S18 | C17 | H1 | 127.5° | 123.8° |
| C24 | C23 | C22 | 120.3° | 120.3° |
| C23 | C24 | C19 | 119.2° | 119.2° |
| C24 | C23 | H5 | 119.8° | 119.9° |
| C23 | C22 | C21 | 120.2° | 120.3° |
| C23 | C22 | H4 | 119.9° | 119.8° |
| C22 | C23 | H5 | 119.8° | 119.8° |
| C24 | C19 | S18 | 105.5° | 109.8° |
| C24 | C19 | C20 | 120.6° | 119.7° |
| C22 | C21 | C20 | 119.5° | 120.2° |
| C22 | C21 | H3 | 120.3° | 119.9° |
| C21 | C22 | H4 | 119.9° | 119.9° |
| S18 | C19 | C20 | 133.9° | 130.5° |
| C19 | C20 | C21 | 120.2° | 120.3° |
| C19 | C20 | H2 | 119.9° | 119.9° |
| C21 | C20 | H2 | 119.9° | 119.8° |
| C20 | C21 | H3 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | P12 | O15 | C04 | 117.3° | 120.0° |
| O13 | P12 | O15 | O14 | 122.6° | 120.0° |
| O13 | P12 | C04 | O14 | 120.7° | 120.0° |
| O13 | P12 | C04 | C05 | 57.0° | 55.0° |
| O13 | P12 | C04 | N03 | 172.8° | 65.0° |
| O13 | P12 | C04 | H6 | 66.5° | 175.0° |
| O13 | P12 | O14 | H13 | 0.0° | 60.0° |
| O13 | P12 | O15 | H14 | 0.0° | 60.0° |
| C07 | C06 | C05 | H7 | 180.0° | 179.9° |
| C06 | C07 | C08 | H8 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.5° | 180.0° |
| C07 | C06 | C05 | C10 | 0.7° | 0.3° |
| C06 | C07 | C08 | C09 | 0.6° | 0.0° |
| C06 | C07 | C08 | H9 | 179.4° | 180.0° |
| C05 | C06 | C07 | C08 | 0.7° | 0.0° |
| C06 | C05 | C04 | P12 | 113.6° | 84.7° |
| C06 | C05 | C04 | C10 | 178.7° | 179.7° |
| C06 | C05 | C04 | N03 | 132.1° | 35.3° |
| C06 | C05 | C10 | C09 | 0.7° | 0.6° |
| C06 | C05 | C10 | O11 | 179.9° | 179.7° |
| C06 | C05 | C04 | H6 | 7.6° | 155.2° |
| C05 | C06 | C07 | H8 | 179.3° | 180.0° |
| C07 | C08 | C09 | H9 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.5° | 0.3° |
| C08 | C07 | C06 | H7 | 179.3° | 180.0° |
| C07 | C08 | C09 | H10 | 179.5° | 180.0° |
| O15 | P12 | C04 | O14 | 120.7° | 119.9° |
| O15 | P12 | C04 | C05 | 175.7° | 65.0° |
| O15 | P12 | C04 | N03 | 68.5° | 175.0° |
| O15 | P12 | C04 | H6 | 52.2° | 55.0° |
| O15 | P12 | O14 | H13 | 121.0° | 180.0° |
| P12 | C04 | C05 | N03 | 114.2° | 120.0° |
| P12 | C04 | C05 | H6 | 121.2° | 120.1° |
| P12 | C04 | N03 | H6 | 117.1° | 120.1° |
| P12 | C04 | C05 | C10 | 67.6° | 95.0° |
| P12 | C04 | N03 | C02 | 100.1° | 105.1° |
| P12 | C04 | N03 | H11 | 79.8° | 75.0° |
| C04 | P12 | O14 | H13 | 117.6° | 60.0° |
| C04 | P12 | O15 | H14 | 117.3° | 60.0° |
| O14 | P12 | C04 | C05 | 63.6° | 175.0° |
| O14 | P12 | C04 | N03 | 52.2° | 55.0° |
| O14 | P12 | C04 | H6 | 172.9° | 65.0° |
| O14 | P12 | O15 | H14 | 122.6° | 180.0° |
| C05 | C04 | N03 | H6 | 123.8° | 120.0° |
| C05 | C04 | N03 | C02 | 140.7° | 135.0° |
| C04 | C05 | C10 | C09 | 179.4° | 179.7° |
| C04 | C05 | C10 | O11 | 1.2° | 0.0° |
| C04 | C05 | C06 | H7 | 0.5° | 0.0° |
| C05 | C04 | N03 | H11 | 39.4° | 45.0° |
| C04 | N03 | C02 | O01 | 1.8° | 0.0° |
| N03 | C04 | C05 | C10 | 46.6° | 145.0° |
| C04 | N03 | C02 | H11 | 180.0° | 179.9° |
| C04 | N03 | C02 | C16 | 179.5° | 180.0° |
| O01 | C02 | N03 | C16 | 178.7° | 180.0° |
| O01 | C02 | C16 | C17 | 54.9° | 180.0° |
| O01 | C02 | C16 | C24 | 127.6° | 0.0° |
| O01 | C02 | N03 | H11 | 178.2° | 180.0° |
| C05 | C10 | C09 | C08 | 0.6° | 0.5° |
| C05 | C10 | C09 | O11 | 179.5° | 179.7° |
| C10 | C05 | C04 | H6 | 171.2° | 25.0° |
| C10 | C05 | C06 | H7 | 179.3° | 179.7° |
| C05 | C10 | C09 | H10 | 179.4° | 179.8° |
| C05 | C10 | O11 | H12 | 180.0° | 90.0° |
| C08 | C09 | C10 | H10 | 180.0° | 179.7° |
| C08 | C09 | C10 | O11 | 180.0° | 179.7° |
| C09 | C08 | C07 | H8 | 179.4° | 180.0° |
| N03 | C02 | C16 | C17 | 123.7° | 0.0° |
| N03 | C02 | C16 | C24 | 53.7° | 180.0° |
| C02 | N03 | C04 | H6 | 16.9° | 15.0° |
| C02 | C16 | C17 | C24 | 177.6° | 180.0° |
| C02 | C16 | C17 | S18 | 178.8° | 180.0° |
| C02 | C16 | C24 | C23 | 1.9° | 0.2° |
| C02 | C16 | C24 | C19 | 179.0° | 179.7° |
| C02 | C16 | C17 | H1 | 1.2° | 0.2° |
| C16 | C02 | N03 | H11 | 0.5° | 0.0° |
| C10 | C09 | C08 | H9 | 179.5° | 179.7° |
| C09 | C10 | O11 | H12 | 0.6° | 89.7° |
| O11 | C10 | C09 | H10 | 0.0° | 0.0° |
| C16 | C17 | S18 | H1 | 180.0° | 179.7° |
| C17 | C16 | C24 | C23 | 179.5° | 179.8° |
| C17 | C16 | C24 | C19 | 1.4° | 0.3° |
| C16 | C17 | S18 | C19 | 0.7° | 0.3° |
| C24 | C16 | C17 | S18 | 1.2° | 0.0° |
| C16 | C24 | C23 | C19 | 179.1° | 179.4° |
| C16 | C24 | C23 | C22 | 179.1° | 179.3° |
| C16 | C24 | C19 | S18 | 0.8° | 0.5° |
| C16 | C24 | C19 | C20 | 179.4° | 180.0° |
| C24 | C16 | C17 | H1 | 178.8° | 179.7° |
| C16 | C24 | C23 | H5 | 0.8° | 0.6° |
| C17 | S18 | C19 | C24 | 0.0° | 0.5° |
| C17 | S18 | C19 | C20 | 179.9° | 179.9° |
| C24 | C23 | C22 | H5 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.1° | 1.0° |
| C23 | C24 | C19 | S18 | 179.9° | 180.0° |
| C23 | C24 | C19 | C20 | 0.2° | 0.5° |
| C24 | C23 | C22 | H4 | 179.9° | 179.5° |
| C22 | C23 | C24 | C19 | 0.1° | 0.0° |
| C23 | C22 | C21 | H4 | 180.0° | 178.5° |
| C23 | C22 | C21 | C20 | 0.2° | 1.5° |
| C23 | C22 | C21 | H3 | 179.9° | 179.5° |
| C24 | C19 | S18 | C20 | 179.9° | 179.4° |
| C24 | C19 | C20 | C21 | 0.2° | 0.0° |
| C24 | C19 | C20 | H2 | 179.8° | 180.0° |
| C19 | C24 | C23 | H5 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.9° |
| C22 | C21 | C20 | H3 | 180.0° | 179.0° |
| C22 | C21 | C20 | H2 | 180.0° | 179.0° |
| C21 | C22 | C23 | H5 | 179.9° | 179.0° |
| S18 | C19 | C20 | C21 | 180.0° | 179.4° |
| C19 | S18 | C17 | H1 | 179.4° | 180.0° |
| S18 | C19 | C20 | H2 | 0.0° | 0.6° |
| C19 | C20 | C21 | H2 | 180.0° | 180.0° |
| C19 | C20 | C21 | H3 | 180.0° | 180.0° |
| C20 | C21 | C22 | H4 | 179.8° | 179.9° |
| H2 | C20 | C21 | H3 | 0.0° | 0.0° |
| H3 | C21 | C22 | H4 | 0.1° | 1.0° |
| H4 | C22 | C23 | H5 | 0.1° | 0.5° |
| H6 | C04 | N03 | H11 | 163.1° | 164.9° |
| H7 | C06 | C07 | H8 | 0.7° | 0.0° |
| H8 | C07 | C08 | H9 | 0.6° | 0.0° |
| H9 | C08 | C09 | H10 | 0.5° | 0.0° |
