A1IKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.42Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C23 | S24 | sing | 1.76Å | 1.74Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.38Å | Aromatic |
| S24 | C16 | sing | 1.76Å | 1.74Å | Aromatic |
| C16 | C02 | sing | 1.47Å | 1.52Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| N03 | C04 | sing | 1.47Å | 1.45Å | |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C04 | P12 | sing | 1.82Å | 1.86Å | |
| C05 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O14 | P12 | doub | 1.48Å | 1.51Å | |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| P12 | O13 | sing | 1.61Å | 1.51Å | |
| P12 | O15 | sing | 1.61Å | 1.51Å | |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.40Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| N03 | H11 | sing | 0.97Å | 1.00Å | |
| O11 | H12 | sing | 0.97Å | 0.95Å | |
| O13 | 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) |
| C21 | C20 | C19 | 119.7° | 120.7° |
| C20 | C21 | C22 | 120.3° | 120.1° |
| C21 | C20 | H8 | 120.2° | 119.6° |
| C20 | C21 | H9 | 119.9° | 119.9° |
| C20 | C19 | C18 | 119.8° | 120.5° |
| C20 | C19 | H7 | 120.1° | 119.7° |
| C19 | C20 | H8 | 120.2° | 119.7° |
| C21 | C22 | C23 | 120.7° | 120.2° |
| C22 | C21 | H9 | 119.8° | 119.9° |
| C21 | C22 | H10 | 119.7° | 119.8° |
| C19 | C18 | C23 | 121.0° | 118.6° |
| C19 | C18 | C17 | 123.9° | 128.8° |
| C18 | C19 | H7 | 120.1° | 119.8° |
| C22 | C23 | C18 | 118.7° | 119.9° |
| C22 | C23 | S24 | 134.1° | 130.5° |
| C23 | C22 | H10 | 119.6° | 120.0° |
| C23 | C18 | C17 | 115.1° | 112.6° |
| C18 | C23 | S24 | 107.2° | 109.6° |
| C18 | C17 | C16 | 115.2° | 115.5° |
| C18 | C17 | H6 | 122.4° | 122.2° |
| C23 | S24 | C16 | 95.0° | 91.6° |
| C17 | C16 | S24 | 107.5° | 110.7° |
| C17 | C16 | C02 | 124.1° | 124.6° |
| C16 | C17 | H6 | 122.4° | 122.3° |
| S24 | C16 | C02 | 128.4° | 124.7° |
| C16 | C02 | O01 | 120.3° | 120.0° |
| C16 | C02 | N03 | 118.5° | 120.0° |
| O01 | C02 | N03 | 121.1° | 119.9° |
| C02 | N03 | C04 | 120.4° | 120.0° |
| C02 | N03 | H11 | 119.8° | 120.0° |
| N03 | C04 | C05 | 110.4° | 109.5° |
| N03 | C04 | P12 | 107.2° | 109.5° |
| N03 | C04 | H1 | 110.9° | 109.4° |
| C04 | N03 | H11 | 119.8° | 120.0° |
| C07 | C06 | C05 | 120.0° | 120.1° |
| C06 | C07 | C08 | 120.1° | 120.1° |
| C07 | C06 | H2 | 120.0° | 119.9° |
| C06 | C07 | H3 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.7° | 120.0° |
| C06 | C05 | C10 | 119.8° | 120.0° |
| C05 | C06 | H2 | 120.0° | 120.0° |
| C07 | C08 | C09 | 120.0° | 120.1° |
| C08 | C07 | H3 | 119.9° | 120.0° |
| C07 | C08 | H4 | 120.0° | 120.0° |
| C05 | C04 | P12 | 112.3° | 109.4° |
| C04 | C05 | C10 | 119.5° | 120.0° |
| C05 | C04 | H1 | 109.8° | 109.5° |
| C04 | P12 | O14 | 107.8° | 109.5° |
| C04 | P12 | O13 | 110.5° | 109.4° |
| C04 | P12 | O15 | 109.3° | 109.4° |
| P12 | C04 | H1 | 106.2° | 109.5° |
| C05 | C10 | C09 | 120.3° | 119.9° |
| C05 | C10 | O11 | 119.5° | 120.1° |
| O14 | P12 | O13 | 109.1° | 109.5° |
| O14 | P12 | O15 | 110.0° | 109.5° |
| C08 | C09 | C10 | 119.8° | 119.9° |
| C09 | C08 | H4 | 120.0° | 119.9° |
| C08 | C09 | H5 | 120.1° | 120.0° |
| O13 | P12 | O15 | 110.1° | 109.5° |
| P12 | O13 | H13 | 109.5° | 114.0° |
| P12 | O15 | H14 | 109.5° | 114.0° |
| C09 | C10 | O11 | 120.2° | 120.0° |
| C10 | C09 | H5 | 120.1° | 120.0° |
| C10 | O11 | H12 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H8 | 180.0° | 180.0° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.1° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C20 | C19 | H7 | 179.8° | 180.0° |
| C20 | C21 | C22 | H10 | 179.5° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C20 | C19 | C18 | H7 | 180.0° | 179.9° |
| C20 | C19 | C18 | C23 | 0.1° | 0.1° |
| C20 | C19 | C18 | C17 | 179.9° | 179.6° |
| C19 | C20 | C21 | H9 | 179.6° | 180.0° |
| C21 | C22 | C23 | H10 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.4° | 0.0° |
| C21 | C22 | C23 | S24 | 180.0° | 180.0° |
| C22 | C21 | C20 | H8 | 179.6° | 180.0° |
| C19 | C18 | C23 | C22 | 0.2° | 0.0° |
| C19 | C18 | C23 | C17 | 179.8° | 179.8° |
| C19 | C18 | C23 | S24 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 179.7° | 179.7° |
| C19 | C18 | C17 | H6 | 0.3° | 0.3° |
| C18 | C19 | C20 | H8 | 179.8° | 179.9° |
| C22 | C23 | C18 | S24 | 179.7° | 180.0° |
| C22 | C23 | C18 | C17 | 180.0° | 179.7° |
| C22 | C23 | S24 | C16 | 180.0° | 179.6° |
| C23 | C22 | C21 | H9 | 179.5° | 180.0° |
| C23 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C23 | S24 | C16 | 0.4° | 0.4° |
| C23 | C18 | C17 | H6 | 179.9° | 180.0° |
| C23 | C18 | C19 | H7 | 179.9° | 180.0° |
| C18 | C23 | C22 | H10 | 179.6° | 180.0° |
| C17 | C18 | C23 | S24 | 0.2° | 0.3° |
| C18 | C17 | C16 | H6 | 180.0° | 180.0° |
| C18 | C17 | C16 | S24 | 0.4° | 0.3° |
| C18 | C17 | C16 | C02 | 179.1° | 180.0° |
| C17 | C18 | C19 | H7 | 0.1° | 0.2° |
| C23 | S24 | C16 | C17 | 0.5° | 0.3° |
| C23 | S24 | C16 | C02 | 179.0° | 179.9° |
| S24 | C23 | C22 | H10 | 0.0° | 0.0° |
| C17 | C16 | S24 | C02 | 178.6° | 179.7° |
| C17 | C16 | C02 | O01 | 38.4° | 0.0° |
| C17 | C16 | C02 | N03 | 138.9° | 179.7° |
| S24 | C16 | C02 | O01 | 143.2° | 179.6° |
| S24 | C16 | C02 | N03 | 39.5° | 0.0° |
| S24 | C16 | C17 | H6 | 179.6° | 179.7° |
| C16 | C02 | O01 | N03 | 177.3° | 179.7° |
| C16 | C02 | N03 | C04 | 179.1° | 174.6° |
| C02 | C16 | C17 | H6 | 0.9° | 0.0° |
| C16 | C02 | N03 | H11 | 1.0° | 5.3° |
| O01 | C02 | N03 | C04 | 1.7° | 5.0° |
| O01 | C02 | N03 | H11 | 178.3° | 175.0° |
| C02 | N03 | C04 | H11 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 87.6° | 135.5° |
| C02 | N03 | C04 | P12 | 149.9° | 104.6° |
| C02 | N03 | C04 | H1 | 34.4° | 15.4° |
| N03 | C04 | C05 | C06 | 5.7° | 34.7° |
| N03 | C04 | C05 | P12 | 119.5° | 120.0° |
| N03 | C04 | C05 | H1 | 122.6° | 120.0° |
| N03 | C04 | P12 | H1 | 118.6° | 120.0° |
| N03 | C04 | C05 | C10 | 174.1° | 145.0° |
| N03 | C04 | P12 | O14 | 52.2° | 64.9° |
| N03 | C04 | P12 | O13 | 67.0° | 55.1° |
| N03 | C04 | P12 | O15 | 171.7° | 175.0° |
| C07 | C06 | C05 | H2 | 180.0° | 179.9° |
| C06 | C07 | C08 | H3 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.6° | 180.0° |
| C07 | C06 | C05 | C10 | 0.1° | 0.3° |
| C06 | C07 | C08 | C09 | 0.2° | 0.1° |
| C06 | C07 | C08 | H4 | 179.8° | 180.0° |
| C05 | C06 | C07 | C08 | 0.2° | 0.1° |
| C06 | C05 | C04 | C10 | 179.7° | 179.7° |
| C06 | C05 | C04 | P12 | 113.9° | 85.2° |
| C06 | C05 | C10 | C09 | 0.0° | 0.6° |
| C06 | C05 | C10 | O11 | 179.8° | 179.7° |
| C06 | C05 | C04 | H1 | 128.2° | 154.7° |
| C05 | C06 | C07 | H3 | 179.8° | 180.0° |
| C07 | C08 | C09 | H4 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.1° | 0.3° |
| C08 | C07 | C06 | H2 | 179.8° | 180.0° |
| C07 | C08 | C09 | H5 | 179.9° | 180.0° |
| C05 | C04 | P12 | H1 | 120.0° | 120.1° |
| C05 | C04 | P12 | O14 | 173.6° | 55.0° |
| C05 | C04 | P12 | O13 | 54.4° | 175.0° |
| C05 | C04 | P12 | O15 | 66.9° | 65.0° |
| C04 | C05 | C10 | C09 | 179.8° | 179.7° |
| C04 | C05 | C10 | O11 | 0.1° | 0.0° |
| C04 | C05 | C06 | H2 | 0.3° | 0.0° |
| C05 | C04 | N03 | H11 | 92.4° | 44.5° |
| P12 | C04 | C05 | C10 | 66.4° | 95.0° |
| C04 | P12 | O14 | O13 | 120.1° | 120.0° |
| C04 | P12 | O14 | O15 | 119.0° | 120.0° |
| C04 | P12 | O13 | O15 | 120.8° | 119.9° |
| P12 | C04 | N03 | H11 | 30.1° | 75.4° |
| C04 | P12 | O13 | H13 | 118.4° | 55.1° |
| C04 | P12 | O15 | H14 | 118.1° | 60.0° |
| C05 | C10 | C09 | C08 | 0.0° | 0.6° |
| C05 | C10 | C09 | O11 | 179.9° | 179.7° |
| C10 | C05 | C04 | H1 | 51.5° | 25.0° |
| C10 | C05 | C06 | H2 | 179.9° | 179.7° |
| C05 | C10 | C09 | H5 | 179.9° | 179.7° |
| C05 | C10 | O11 | H12 | 180.0° | 90.0° |
| O14 | P12 | O13 | O15 | 120.8° | 120.1° |
| O14 | P12 | C04 | H1 | 66.4° | 175.1° |
| O14 | P12 | O13 | H13 | 0.0° | 64.9° |
| O14 | P12 | O15 | H14 | 0.0° | 60.0° |
| C08 | C09 | C10 | H5 | 180.0° | 179.7° |
| C08 | C09 | C10 | O11 | 179.8° | 179.7° |
| C09 | C08 | C07 | H3 | 179.8° | 180.0° |
| O13 | P12 | C04 | H1 | 174.4° | 64.9° |
| O13 | P12 | O15 | H14 | 120.3° | 180.0° |
| O15 | P12 | C04 | H1 | 53.1° | 55.1° |
| O15 | P12 | O13 | H13 | 120.8° | 175.1° |
| C10 | C09 | C08 | H4 | 179.9° | 179.8° |
| C09 | C10 | O11 | H12 | 0.1° | 89.7° |
| O11 | C10 | C09 | H5 | 0.2° | 0.0° |
| H1 | C04 | N03 | H11 | 145.6° | 164.5° |
| H2 | C06 | C07 | H3 | 0.2° | 0.0° |
| H3 | C07 | C08 | H4 | 0.2° | 0.1° |
| H4 | C08 | C09 | H5 | 0.1° | 0.1° |
| H7 | C19 | C20 | H8 | 0.2° | 0.1° |
| H8 | C20 | C21 | H9 | 0.4° | 0.0° |
| H9 | C21 | C22 | H10 | 0.5° | 0.0° |






