A4S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | P17 | doub | 1.48Å | 1.50Å | |
| O18 | P17 | sing | 1.61Å | 1.53Å | |
| P17 | O16 | sing | 1.61Å | 1.62Å | |
| P17 | O19 | sing | 1.61Å | 1.60Å | |
| O23 | P21 | doub | 1.48Å | 1.59Å | |
| O16 | C15 | sing | 1.43Å | 1.39Å | |
| O22 | P21 | sing | 1.61Å | 1.48Å | |
| O19 | P21 | sing | 1.61Å | 1.62Å | |
| P21 | O24 | sing | 1.61Å | 1.53Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C25 | C13 | sing | 1.51Å | 1.55Å | |
| C02 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.31Å | 1.37Å | |
| C01 | C06 | sing | 1.39Å | 1.37Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| C06 | N07 | sing | 1.40Å | 1.48Å | |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| N07 | C08 | sing | 1.46Å | 1.45Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C09 | doub | 1.31Å | 1.39Å | |
| C08 | C09 | sing | 1.51Å | 1.58Å | |
| C09 | C26 | sing | 1.51Å | 1.53Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| N07 | H6 | sing | 0.97Å | 1.00Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| O18 | H21 | sing | 0.97Å | 0.95Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| O24 | H23 | sing | 0.97Å | 0.95Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H27 | sing | 1.09Å | 1.10Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | P17 | O18 | 109.4° | 109.5° |
| O20 | P17 | O16 | 107.7° | 109.5° |
| O20 | P17 | O19 | 112.9° | 109.5° |
| O18 | P17 | O16 | 109.9° | 109.5° |
| O18 | P17 | O19 | 113.4° | 109.5° |
| P17 | O18 | H21 | 109.5° | 114.0° |
| O16 | P17 | O19 | 103.3° | 109.5° |
| P17 | O16 | C15 | 113.5° | 123.0° |
| P17 | O19 | P21 | 134.5° | 134.0° |
| O23 | P21 | O22 | 112.8° | 109.5° |
| O23 | P21 | O19 | 110.5° | 109.4° |
| O23 | P21 | O24 | 111.1° | 109.5° |
| O16 | C15 | C14 | 112.5° | 109.5° |
| O16 | C15 | H19 | 108.7° | 109.5° |
| O16 | C15 | H20 | 108.7° | 109.5° |
| O22 | P21 | O19 | 112.4° | 109.5° |
| O22 | P21 | O24 | 99.6° | 109.5° |
| P21 | O22 | H22 | 109.5° | 113.9° |
| O19 | P21 | O24 | 109.9° | 109.5° |
| P21 | O24 | H23 | 109.5° | 114.0° |
| C15 | C14 | C13 | 119.1° | 120.0° |
| C15 | C14 | H17 | 120.4° | 119.9° |
| C14 | C15 | H19 | 108.7° | 109.5° |
| C14 | C15 | H20 | 108.7° | 109.4° |
| C25 | C13 | C14 | 114.4° | 120.0° |
| C25 | C13 | C12 | 121.2° | 120.0° |
| C13 | C25 | H24 | 109.5° | 109.5° |
| C13 | C25 | H25 | 109.5° | 109.5° |
| C13 | C25 | H26 | 109.5° | 109.4° |
| C01 | C02 | C03 | 121.1° | 120.1° |
| C02 | C01 | C06 | 119.4° | 119.9° |
| C02 | C01 | H1 | 120.3° | 120.0° |
| C01 | C02 | H2 | 119.5° | 119.9° |
| C02 | C03 | C04 | 119.1° | 120.1° |
| C03 | C02 | H2 | 119.5° | 120.0° |
| C02 | C03 | H3 | 120.5° | 119.9° |
| C14 | C13 | C12 | 119.6° | 120.0° |
| C13 | C14 | H17 | 120.5° | 120.0° |
| C01 | C06 | N07 | 119.8° | 120.1° |
| C01 | C06 | C05 | 119.2° | 119.9° |
| C06 | C01 | H1 | 120.3° | 120.0° |
| C03 | C04 | C05 | 120.3° | 120.1° |
| C04 | C03 | H3 | 120.4° | 120.0° |
| C03 | C04 | H4 | 119.8° | 119.9° |
| C13 | C12 | C11 | 114.4° | 109.5° |
| C13 | C12 | H14 | 108.2° | 109.4° |
| C13 | C12 | H15 | 108.2° | 109.5° |
| N07 | C06 | C05 | 120.9° | 120.0° |
| C06 | N07 | C08 | 121.0° | 120.1° |
| C06 | N07 | H6 | 106.5° | 119.9° |
| C06 | C05 | C04 | 120.5° | 119.9° |
| C06 | C05 | H5 | 119.7° | 120.0° |
| C05 | C04 | H4 | 119.8° | 120.0° |
| C04 | C05 | H5 | 119.8° | 120.0° |
| C12 | C11 | C10 | 113.5° | 109.5° |
| C12 | C11 | H12 | 108.5° | 109.5° |
| C12 | C11 | H13 | 108.5° | 109.5° |
| C11 | C12 | H14 | 108.2° | 109.5° |
| C11 | C12 | H15 | 108.2° | 109.5° |
| N07 | C08 | C09 | 112.5° | 109.5° |
| C08 | N07 | H6 | 106.5° | 120.0° |
| N07 | C08 | H7 | 108.7° | 109.4° |
| N07 | C08 | H8 | 108.7° | 109.4° |
| C11 | C10 | C09 | 121.3° | 120.0° |
| C11 | C10 | H10 | 119.3° | 120.0° |
| C10 | C11 | H12 | 108.5° | 109.5° |
| C10 | C11 | H13 | 108.5° | 109.5° |
| C10 | C09 | C08 | 124.7° | 120.0° |
| C10 | C09 | C26 | 115.4° | 120.0° |
| C09 | C10 | H10 | 119.3° | 120.0° |
| C08 | C09 | C26 | 119.9° | 120.0° |
| C09 | C08 | H7 | 108.7° | 109.5° |
| C09 | C08 | H8 | 108.7° | 109.5° |
| C09 | C26 | H27 | 109.5° | 109.5° |
| C09 | C26 | H28 | 109.5° | 109.4° |
| C09 | C26 | H29 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.4° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H24 | C25 | H25 | 109.4° | 109.5° |
| H24 | C25 | H26 | 109.5° | 109.4° |
| H25 | C25 | H26 | 109.5° | 109.5° |
| H27 | C26 | H28 | 109.4° | 109.5° |
| H27 | C26 | H29 | 109.5° | 109.5° |
| H28 | C26 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | P17 | O18 | O16 | 118.0° | 120.0° |
| O20 | P17 | O18 | O19 | 127.0° | 120.0° |
| O20 | P17 | O16 | O19 | 119.7° | 120.0° |
| O20 | P17 | O16 | C15 | 74.6° | 55.0° |
| O20 | P17 | O19 | P21 | 58.3° | 45.0° |
| O20 | P17 | O18 | H21 | 0.0° | 180.0° |
| O18 | P17 | O16 | O19 | 121.3° | 120.0° |
| O18 | P17 | O16 | C15 | 166.3° | 65.0° |
| O18 | P17 | O19 | P21 | 66.8° | 75.0° |
| O16 | P17 | O19 | P21 | 174.4° | 165.0° |
| P17 | O16 | C15 | C14 | 104.8° | 180.0° |
| P17 | O16 | C15 | H19 | 134.8° | 60.0° |
| P17 | O16 | C15 | H20 | 15.7° | 60.0° |
| O16 | P17 | O18 | H21 | 118.0° | 60.0° |
| P17 | O19 | P21 | O23 | 42.4° | 45.0° |
| O19 | P17 | O16 | C15 | 45.0° | 175.0° |
| P17 | O19 | P21 | O22 | 84.7° | 75.0° |
| P17 | O19 | P21 | O24 | 165.4° | 165.0° |
| O19 | P17 | O18 | H21 | 127.0° | 60.0° |
| O23 | P21 | O22 | O19 | 125.8° | 120.0° |
| O23 | P21 | O22 | O24 | 117.8° | 120.0° |
| O23 | P21 | O19 | O24 | 123.0° | 120.0° |
| O23 | P21 | O22 | H22 | 0.0° | 180.0° |
| O23 | P21 | O24 | H23 | 0.0° | 60.0° |
| O16 | C15 | C14 | H19 | 120.4° | 120.0° |
| O16 | C15 | C14 | H20 | 120.5° | 120.0° |
| O16 | C15 | C14 | C13 | 88.6° | 135.0° |
| O16 | C15 | C14 | H17 | 91.4° | 45.0° |
| O16 | C15 | H19 | H20 | 118.6° | 120.0° |
| O22 | P21 | O19 | O24 | 110.0° | 120.0° |
| O22 | P21 | O24 | H23 | 119.1° | 60.0° |
| O19 | P21 | O22 | H22 | 125.8° | 60.0° |
| O19 | P21 | O24 | H23 | 122.7° | 180.0° |
| O24 | P21 | O22 | H22 | 117.8° | 60.0° |
| C15 | C14 | C13 | C25 | 2.9° | 0.0° |
| C15 | C14 | C13 | H17 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 158.7° | 180.0° |
| C14 | C15 | H19 | H20 | 118.7° | 120.0° |
| C25 | C13 | C14 | C12 | 155.7° | 180.0° |
| C25 | C13 | C12 | C11 | 37.3° | 85.0° |
| C25 | C13 | C12 | H14 | 83.4° | 155.0° |
| C25 | C13 | C12 | H15 | 158.1° | 35.0° |
| C25 | C13 | C14 | H17 | 177.1° | 180.0° |
| C13 | C25 | H24 | H25 | 120.0° | 120.1° |
| C13 | C25 | H24 | H26 | 120.0° | 119.9° |
| C13 | C25 | H25 | H26 | 120.0° | 120.0° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 4.9° | 0.0° |
| C02 | C01 | C06 | N07 | 177.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.7° | 0.0° |
| C01 | C02 | C03 | H3 | 175.2° | 179.9° |
| C03 | C02 | C01 | C06 | 4.4° | 0.0° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | H1 | 175.6° | 179.7° |
| C02 | C03 | C04 | H4 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 168.6° | 95.0° |
| C14 | C13 | C12 | H14 | 70.6° | 25.0° |
| C14 | C13 | C12 | H15 | 47.9° | 145.0° |
| C13 | C14 | C15 | H19 | 31.9° | 105.0° |
| C13 | C14 | C15 | H20 | 151.0° | 15.1° |
| C14 | C13 | C25 | H24 | 180.0° | 90.0° |
| C14 | C13 | C25 | H25 | 60.0° | 30.1° |
| C14 | C13 | C25 | H26 | 60.0° | 150.1° |
| C01 | C06 | N07 | C05 | 177.7° | 179.7° |
| C01 | C06 | C05 | C04 | 5.4° | 0.0° |
| C01 | C06 | N07 | C08 | 180.0° | 180.0° |
| C06 | C01 | C02 | H2 | 175.6° | 180.0° |
| C01 | C06 | C05 | H5 | 174.6° | 180.0° |
| C01 | C06 | N07 | H6 | 58.4° | 0.0° |
| C03 | C04 | C05 | C06 | 5.0° | 0.0° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | H2 | 175.2° | 180.0° |
| C03 | C04 | C05 | H5 | 175.0° | 180.0° |
| C13 | C12 | C11 | H14 | 120.8° | 119.9° |
| C13 | C12 | C11 | H15 | 120.7° | 120.0° |
| C13 | C12 | C11 | C10 | 86.4° | 179.9° |
| C13 | C12 | C11 | H12 | 153.0° | 60.0° |
| C13 | C12 | C11 | H13 | 34.2° | 60.0° |
| C13 | C12 | H14 | H15 | 117.7° | 120.0° |
| C12 | C13 | C14 | H17 | 21.3° | 0.0° |
| C12 | C13 | C25 | H24 | 24.7° | 89.9° |
| C12 | C13 | C25 | H25 | 144.7° | 150.0° |
| C12 | C13 | C25 | H26 | 95.3° | 30.0° |
| N07 | C06 | C05 | C04 | 172.3° | 179.7° |
| C06 | N07 | C08 | H6 | 121.6° | 180.0° |
| C06 | N07 | C08 | C09 | 72.2° | 180.0° |
| N07 | C06 | C01 | H1 | 3.0° | 0.0° |
| N07 | C06 | C05 | H5 | 7.7° | 0.2° |
| C06 | N07 | C08 | H7 | 167.3° | 60.0° |
| C06 | N07 | C08 | H8 | 48.3° | 60.0° |
| C06 | C05 | C04 | H5 | 180.0° | 179.9° |
| C05 | C06 | N07 | C08 | 2.3° | 0.3° |
| C05 | C06 | C01 | H1 | 179.3° | 179.7° |
| C06 | C05 | C04 | H4 | 175.0° | 180.0° |
| C05 | C06 | N07 | H6 | 119.3° | 179.8° |
| C05 | C04 | C03 | H3 | 179.9° | 179.9° |
| C12 | C11 | C10 | H12 | 120.6° | 120.0° |
| C12 | C11 | C10 | H13 | 120.6° | 120.0° |
| C12 | C11 | C10 | C09 | 64.4° | 125.7° |
| C12 | C11 | C10 | H10 | 115.6° | 54.3° |
| C12 | C11 | H12 | H13 | 118.2° | 120.0° |
| C11 | C12 | H14 | H15 | 117.8° | 120.1° |
| N07 | C08 | C09 | C10 | 33.5° | 95.0° |
| N07 | C08 | C09 | H7 | 120.5° | 120.0° |
| N07 | C08 | C09 | H8 | 120.5° | 120.0° |
| N07 | C08 | C09 | C26 | 146.9° | 85.0° |
| N07 | C08 | H7 | H8 | 118.6° | 120.0° |
| C11 | C10 | C09 | H10 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 139.8° | 173.9° |
| C11 | C10 | C09 | C26 | 40.6° | 6.1° |
| C10 | C11 | H12 | H13 | 118.2° | 120.0° |
| C10 | C11 | C12 | H14 | 34.4° | 60.0° |
| C10 | C11 | C12 | H15 | 152.9° | 60.1° |
| C10 | C09 | C08 | C26 | 179.6° | 180.0° |
| C10 | C09 | C08 | H7 | 86.9° | 25.0° |
| C10 | C09 | C08 | H8 | 154.0° | 145.0° |
| C09 | C10 | C11 | H12 | 56.2° | 114.3° |
| C09 | C10 | C11 | H13 | 175.0° | 5.7° |
| C10 | C09 | C26 | H27 | 180.0° | 84.8° |
| C10 | C09 | C26 | H28 | 60.0° | 35.2° |
| C10 | C09 | C26 | H29 | 60.0° | 155.2° |
| C09 | C08 | N07 | H6 | 49.4° | 0.0° |
| C09 | C08 | H7 | H8 | 118.6° | 120.0° |
| C08 | C09 | C10 | H10 | 40.2° | 6.1° |
| C08 | C09 | C26 | H27 | 0.4° | 95.2° |
| C08 | C09 | C26 | H28 | 120.3° | 144.8° |
| C08 | C09 | C26 | H29 | 119.7° | 24.8° |
| C26 | C09 | C08 | H7 | 92.7° | 155.0° |
| C26 | C09 | C08 | H8 | 26.4° | 35.0° |
| C26 | C09 | C10 | H10 | 139.4° | 173.9° |
| C09 | C26 | H27 | H28 | 120.0° | 120.0° |
| C09 | C26 | H27 | H29 | 120.0° | 120.0° |
| C09 | C26 | H28 | H29 | 120.0° | 119.9° |
| H1 | C01 | C02 | H2 | 4.4° | 0.3° |
| H2 | C02 | C03 | H3 | 4.8° | 0.1° |
| H3 | C03 | C04 | H4 | 0.1° | 0.1° |
| H4 | C04 | C05 | H5 | 5.0° | 0.0° |
| H6 | N07 | C08 | H7 | 71.1° | 120.0° |
| H6 | N07 | C08 | H8 | 169.9° | 120.0° |
| H10 | C10 | C11 | H12 | 123.8° | 65.7° |
| H10 | C10 | C11 | H13 | 5.0° | 174.2° |
| H12 | C11 | C12 | H14 | 86.2° | 180.0° |
| H12 | C11 | C12 | H15 | 32.3° | 60.0° |
| H13 | C11 | C12 | H14 | 154.9° | 60.0° |
| H13 | C11 | C12 | H15 | 86.5° | 180.0° |
| H17 | C14 | C15 | H19 | 148.1° | 75.0° |
| H17 | C14 | C15 | H20 | 29.0° | 165.0° |
| H24 | C25 | H25 | H26 | 120.0° | 120.0° |
| H27 | C26 | H28 | H29 | 120.0° | 120.1° |
