A1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | doub | 1.21Å | 1.39Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.51Å | |
| C7 | O9 | sing | 1.35Å | 1.26Å | |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | S14 | sing | 1.81Å | 1.63Å | |
| O16 | S14 | doub | 1.42Å | 1.46Å | |
| S14 | O15 | doub | 1.42Å | 1.45Å | |
| S14 | N19 | sing | 1.66Å | 1.63Å | |
| C21 | N19 | sing | 1.46Å | 1.44Å | |
| C21 | B22 | sing | 1.57Å | 1.59Å | |
| O24 | B22 | sing | 1.42Å | 1.48Å | |
| B22 | O23 | sing | 1.42Å | 1.38Å | |
| O23 | P1 | sing | 1.61Å | 1.60Å | |
| O4 | P1 | doub | 1.48Å | 1.53Å | |
| P1 | O2 | sing | 1.61Å | 1.51Å | |
| P1 | O3 | sing | 1.61Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| O9 | H5 | sing | 0.97Å | 0.95Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| N19 | H8 | sing | 0.97Å | 1.00Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| O24 | H11 | sing | 0.97Å | 0.95Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | C6 | 121.1° | 120.0° |
| O8 | C7 | O9 | 121.4° | 120.0° |
| C2 | C1 | C6 | 118.7° | 119.8° |
| C1 | C2 | C3 | 121.0° | 120.1° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| C1 | C2 | H2 | 119.5° | 119.9° |
| C1 | C6 | C7 | 120.0° | 120.2° |
| C1 | C6 | C5 | 119.6° | 119.7° |
| C6 | C1 | H1 | 120.6° | 120.1° |
| C2 | C3 | C4 | 120.4° | 120.3° |
| C3 | C2 | H2 | 119.5° | 119.9° |
| C2 | C3 | H3 | 119.8° | 119.9° |
| C6 | C7 | O9 | 117.3° | 120.0° |
| C7 | C6 | C5 | 120.2° | 120.1° |
| C7 | O9 | H5 | 109.5° | 117.0° |
| C6 | C5 | C4 | 121.2° | 119.8° |
| C6 | C5 | H4 | 119.4° | 120.1° |
| C3 | C4 | C5 | 118.9° | 120.2° |
| C3 | C4 | C13 | 119.4° | 119.9° |
| C4 | C3 | H3 | 119.8° | 119.8° |
| C5 | C4 | C13 | 121.7° | 119.9° |
| C4 | C5 | H4 | 119.4° | 120.1° |
| C4 | C13 | S14 | 114.7° | 109.4° |
| C4 | C13 | H6 | 108.1° | 109.5° |
| C4 | C13 | H7 | 108.1° | 109.5° |
| C13 | S14 | O16 | 111.7° | 110.6° |
| C13 | S14 | O15 | 99.1° | 110.6° |
| C13 | S14 | N19 | 116.8° | 104.4° |
| S14 | C13 | H6 | 108.1° | 109.5° |
| S14 | C13 | H7 | 108.1° | 109.4° |
| O16 | S14 | O15 | 116.7° | 121.0° |
| O16 | S14 | N19 | 104.2° | 104.3° |
| O15 | S14 | N19 | 108.9° | 104.3° |
| S14 | N19 | C21 | 116.1° | 120.0° |
| S14 | N19 | H8 | 107.8° | 120.0° |
| N19 | C21 | B22 | 105.5° | 109.5° |
| C21 | N19 | H8 | 107.8° | 119.9° |
| N19 | C21 | H9 | 110.4° | 109.5° |
| N19 | C21 | H10 | 110.5° | 109.4° |
| C21 | B22 | O24 | 112.8° | 120.0° |
| C21 | B22 | O23 | 108.3° | 120.0° |
| B22 | C21 | H9 | 110.5° | 109.5° |
| B22 | C21 | H10 | 110.4° | 109.5° |
| O24 | B22 | O23 | 125.7° | 120.0° |
| B22 | O24 | H11 | 109.5° | 114.0° |
| B22 | O23 | P1 | 135.1° | 114.0° |
| O23 | P1 | O4 | 89.0° | 109.5° |
| O23 | P1 | O2 | 123.5° | 109.5° |
| O23 | P1 | O3 | 109.4° | 109.5° |
| O4 | P1 | O2 | 107.5° | 109.4° |
| O4 | P1 | O3 | 100.4° | 109.5° |
| O2 | P1 | O3 | 119.3° | 109.5° |
| P1 | O2 | H12 | 109.5° | 114.0° |
| P1 | O3 | H13 | 109.5° | 114.0° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | C6 | C1 | 12.3° | 180.0° |
| O8 | C7 | C6 | O9 | 175.1° | 179.9° |
| O8 | C7 | C6 | C5 | 163.0° | 0.1° |
| O8 | C7 | O9 | H5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | C7 | 178.7° | 180.0° |
| C2 | C1 | C6 | C5 | 3.4° | 0.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | H3 | 178.7° | 180.0° |
| C6 | C1 | C2 | C3 | 2.0° | 0.0° |
| C1 | C6 | C7 | C5 | 175.3° | 179.9° |
| C1 | C6 | C7 | O9 | 172.7° | 0.1° |
| C1 | C6 | C5 | C4 | 4.4° | 0.1° |
| C6 | C1 | C2 | H2 | 178.0° | 180.0° |
| C1 | C6 | C5 | H4 | 175.7° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C2 | C3 | C4 | C13 | 179.3° | 179.9° |
| C3 | C2 | C1 | H1 | 178.0° | 179.7° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C7 | C6 | C1 | H1 | 1.2° | 0.3° |
| C7 | C6 | C5 | H4 | 0.3° | 0.0° |
| C6 | C7 | O9 | H5 | 175.0° | 180.0° |
| O9 | C7 | C6 | C5 | 12.0° | 180.0° |
| C6 | C5 | C4 | C3 | 3.7° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C13 | 179.2° | 179.9° |
| C5 | C6 | C1 | H1 | 176.6° | 179.7° |
| C3 | C4 | C5 | C13 | 177.1° | 179.9° |
| C3 | C4 | C13 | S14 | 62.3° | 90.0° |
| C4 | C3 | C2 | H2 | 178.7° | 180.0° |
| C3 | C4 | C5 | H4 | 176.3° | 179.9° |
| C3 | C4 | C13 | H6 | 177.0° | 150.0° |
| C3 | C4 | C13 | H7 | 58.5° | 29.9° |
| C5 | C4 | C13 | S14 | 120.7° | 90.1° |
| C5 | C4 | C3 | H3 | 177.9° | 180.0° |
| C5 | C4 | C13 | H6 | 0.1° | 29.9° |
| C5 | C4 | C13 | H7 | 118.6° | 150.0° |
| C4 | C13 | S14 | H6 | 120.8° | 120.0° |
| C4 | C13 | S14 | H7 | 120.8° | 120.0° |
| C4 | C13 | S14 | O16 | 65.0° | 68.4° |
| C4 | C13 | S14 | O15 | 58.6° | 68.4° |
| C4 | C13 | S14 | N19 | 175.2° | 180.0° |
| C13 | C4 | C3 | H3 | 0.7° | 0.1° |
| C13 | C4 | C5 | H4 | 0.8° | 0.0° |
| C4 | C13 | H6 | H7 | 117.6° | 120.0° |
| C13 | S14 | O16 | O15 | 113.0° | 131.5° |
| C13 | S14 | O16 | N19 | 126.9° | 111.8° |
| C13 | S14 | O15 | N19 | 122.5° | 111.7° |
| C13 | S14 | N19 | C21 | 69.2° | 65.0° |
| S14 | C13 | H6 | H7 | 117.6° | 120.0° |
| C13 | S14 | N19 | H8 | 169.9° | 115.1° |
| O16 | S14 | O15 | N19 | 117.6° | 116.8° |
| O16 | S14 | N19 | C21 | 54.5° | 178.9° |
| O16 | S14 | C13 | H6 | 174.2° | 51.6° |
| O16 | S14 | C13 | H7 | 55.8° | 171.7° |
| O16 | S14 | N19 | H8 | 66.4° | 1.1° |
| O15 | S14 | N19 | C21 | 179.7° | 51.1° |
| O15 | S14 | C13 | H6 | 62.2° | 171.7° |
| O15 | S14 | C13 | H7 | 179.3° | 51.6° |
| O15 | S14 | N19 | H8 | 58.8° | 128.9° |
| S14 | N19 | C21 | H8 | 120.9° | 180.0° |
| S14 | N19 | C21 | B22 | 146.5° | 180.0° |
| N19 | S14 | C13 | H6 | 54.4° | 60.0° |
| N19 | S14 | C13 | H7 | 64.0° | 60.0° |
| S14 | N19 | C21 | H9 | 27.1° | 60.0° |
| S14 | N19 | C21 | H10 | 94.2° | 60.0° |
| N19 | C21 | B22 | H9 | 119.3° | 120.0° |
| N19 | C21 | B22 | H10 | 119.4° | 120.0° |
| N19 | C21 | B22 | O24 | 48.0° | 0.1° |
| N19 | C21 | B22 | O23 | 95.7° | 180.0° |
| N19 | C21 | H9 | H10 | 121.9° | 119.9° |
| C21 | B22 | O24 | O23 | 136.2° | 179.9° |
| C21 | B22 | O23 | P1 | 125.5° | 180.0° |
| B22 | C21 | N19 | H8 | 92.6° | 0.1° |
| B22 | C21 | H9 | H10 | 121.8° | 120.0° |
| C21 | B22 | O24 | H11 | 180.0° | 180.0° |
| O24 | B22 | O23 | P1 | 12.2° | 0.0° |
| O24 | B22 | C21 | H9 | 71.4° | 120.1° |
| O24 | B22 | C21 | H10 | 167.3° | 120.0° |
| B22 | O23 | P1 | O4 | 137.4° | 60.0° |
| B22 | O23 | P1 | O2 | 27.0° | 60.0° |
| B22 | O23 | P1 | O3 | 121.9° | 180.0° |
| O23 | B22 | C21 | H9 | 145.0° | 60.0° |
| O23 | B22 | C21 | H10 | 23.7° | 60.0° |
| O23 | B22 | O24 | H11 | 43.8° | 0.1° |
| O23 | P1 | O4 | O2 | 125.0° | 120.0° |
| O23 | P1 | O4 | O3 | 109.5° | 120.1° |
| O23 | P1 | O2 | O3 | 146.1° | 120.0° |
| O23 | P1 | O2 | H12 | 100.7° | 60.0° |
| O23 | P1 | O3 | H13 | 92.6° | 180.0° |
| O4 | P1 | O2 | O3 | 113.2° | 120.0° |
| O4 | P1 | O2 | H12 | 0.0° | 180.0° |
| O4 | P1 | O3 | H13 | 0.0° | 60.0° |
| O2 | P1 | O3 | H13 | 117.0° | 60.0° |
| O3 | P1 | O2 | H12 | 113.2° | 60.0° |
| H1 | C1 | C2 | H2 | 2.0° | 0.3° |
| H2 | C2 | C3 | H3 | 1.3° | 0.0° |
| H8 | N19 | C21 | H9 | 148.1° | 120.1° |
| H8 | N19 | C21 | H10 | 26.8° | 120.0° |
