ERF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | P1 | doub | 1.48Å | 1.50Å | |
| O3 | P1 | sing | 1.61Å | 1.53Å | |
| P1 | O4 | sing | 1.61Å | 1.51Å | |
| P1 | O10 | sing | 1.61Å | 1.60Å | |
| S1 | C8 | sing | 1.76Å | 1.74Å | Aromatic |
| S1 | C10 | sing | 1.76Å | 1.74Å | Aromatic |
| O10 | B7 | sing | 1.42Å | 1.40Å | |
| C8 | C7 | doub | 1.34Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | C3 | sing | 1.49Å | 1.51Å | |
| C7 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.33Å | 1.40Å | Aromatic |
| B7 | C6 | sing | 1.57Å | 1.60Å | |
| B7 | O8 | sing | 1.42Å | 1.53Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.41Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.40Å | Aromatic |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| O8 | H3 | sing | 0.97Å | 0.95Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | P1 | O3 | 107.6° | 109.5° |
| O2 | P1 | O4 | 109.0° | 109.5° |
| O2 | P1 | O10 | 105.7° | 109.4° |
| O3 | P1 | O4 | 115.0° | 109.5° |
| O3 | P1 | O10 | 108.3° | 109.5° |
| P1 | O3 | H2 | 109.5° | 114.0° |
| O4 | P1 | O10 | 110.7° | 109.5° |
| P1 | O4 | H1 | 109.5° | 114.0° |
| P1 | O10 | B7 | 132.7° | 114.0° |
| C8 | S1 | C10 | 94.2° | 91.2° |
| S1 | C8 | C7 | 107.0° | 109.5° |
| S1 | C8 | H7 | 126.5° | 125.2° |
| S1 | C10 | C11 | 110.9° | 109.9° |
| S1 | C10 | H8 | 124.6° | 125.1° |
| O10 | B7 | C6 | 108.1° | 120.0° |
| O10 | B7 | O8 | 96.8° | 120.0° |
| C8 | C7 | C3 | 121.9° | 122.7° |
| C8 | C7 | C11 | 117.3° | 114.5° |
| C7 | C8 | H7 | 126.5° | 125.3° |
| C3 | C2 | N1 | 102.7° | 106.0° |
| C2 | C3 | C7 | 124.4° | 126.9° |
| C2 | C3 | N3 | 114.3° | 106.2° |
| C3 | C2 | H6 | 128.7° | 126.9° |
| C2 | N1 | C6 | 134.6° | 125.7° |
| C2 | N1 | N2 | 112.1° | 108.5° |
| N1 | C2 | H6 | 128.7° | 127.1° |
| C3 | C7 | C11 | 120.8° | 122.8° |
| C7 | C3 | N3 | 121.3° | 126.9° |
| C7 | C11 | C10 | 110.6° | 114.9° |
| C7 | C11 | H9 | 124.7° | 122.6° |
| C11 | C10 | H8 | 124.5° | 125.0° |
| C10 | C11 | H9 | 124.7° | 122.5° |
| C6 | B7 | O8 | 116.6° | 120.0° |
| B7 | C6 | N1 | 111.4° | 109.4° |
| B7 | C6 | H4 | 109.0° | 109.5° |
| B7 | C6 | H5 | 109.0° | 109.5° |
| B7 | O8 | H3 | 109.5° | 114.0° |
| C6 | N1 | N2 | 113.3° | 125.8° |
| N1 | C6 | H4 | 109.0° | 109.5° |
| N1 | C6 | H5 | 109.0° | 109.5° |
| C3 | N3 | N2 | 104.4° | 108.9° |
| N1 | N2 | N3 | 106.5° | 110.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | P1 | O3 | O4 | 121.7° | 120.0° |
| O2 | P1 | O3 | O10 | 113.8° | 120.0° |
| O2 | P1 | O4 | O10 | 115.9° | 120.0° |
| O2 | P1 | O10 | B7 | 160.0° | 60.0° |
| O2 | P1 | O4 | H1 | 0.0° | 60.0° |
| O2 | P1 | O3 | H2 | 0.0° | 180.0° |
| O3 | P1 | O4 | O10 | 123.2° | 120.0° |
| O3 | P1 | O10 | B7 | 84.8° | 60.0° |
| O3 | P1 | O4 | H1 | 120.9° | 60.0° |
| O4 | P1 | O10 | B7 | 42.2° | 180.0° |
| O4 | P1 | O3 | H2 | 121.7° | 60.0° |
| P1 | O10 | B7 | C6 | 55.7° | 180.0° |
| P1 | O10 | B7 | O8 | 176.6° | 0.0° |
| O10 | P1 | O4 | H1 | 115.8° | 179.9° |
| O10 | P1 | O3 | H2 | 113.9° | 60.0° |
| S1 | C8 | C7 | H7 | 180.0° | 180.0° |
| S1 | C8 | C7 | C3 | 179.5° | 180.0° |
| S1 | C8 | C7 | C11 | 0.7° | 0.2° |
| C8 | S1 | C10 | C11 | 0.1° | 0.2° |
| C8 | S1 | C10 | H8 | 179.9° | 180.0° |
| C10 | S1 | C8 | C7 | 0.3° | 0.0° |
| S1 | C10 | C11 | C7 | 0.5° | 0.4° |
| S1 | C10 | C11 | H8 | 180.0° | 179.8° |
| C10 | S1 | C8 | H7 | 179.6° | 180.0° |
| S1 | C10 | C11 | H9 | 179.5° | 179.8° |
| O10 | B7 | C6 | O8 | 107.6° | 180.0° |
| O10 | B7 | C6 | N1 | 85.0° | 180.0° |
| O10 | B7 | O8 | H3 | 180.0° | 179.9° |
| O10 | B7 | C6 | H4 | 35.3° | 60.1° |
| O10 | B7 | C6 | H5 | 154.7° | 60.0° |
| C8 | C7 | C3 | C2 | 10.9° | 0.2° |
| C8 | C7 | C3 | C11 | 178.7° | 179.8° |
| C8 | C7 | C11 | C10 | 0.9° | 0.4° |
| C8 | C7 | C3 | N3 | 167.6° | 179.8° |
| C8 | C7 | C11 | H9 | 179.2° | 179.8° |
| C3 | C2 | N1 | H6 | 180.0° | 180.0° |
| C2 | C3 | C7 | N3 | 178.5° | 180.0° |
| C2 | C3 | C7 | C11 | 170.4° | 180.0° |
| C3 | C2 | N1 | C6 | 179.2° | 180.0° |
| C3 | C2 | N1 | N2 | 0.2° | 0.2° |
| C2 | C3 | N3 | N2 | 0.4° | 0.2° |
| N1 | C2 | C3 | C7 | 178.9° | 180.0° |
| C2 | N1 | C6 | B7 | 61.6° | 89.8° |
| C2 | N1 | C6 | N2 | 179.0° | 179.8° |
| N1 | C2 | C3 | N3 | 0.3° | 0.0° |
| C2 | N1 | N2 | N3 | 0.1° | 0.4° |
| C2 | N1 | C6 | H4 | 58.7° | 150.3° |
| C2 | N1 | C6 | H5 | 178.2° | 30.2° |
| C3 | C7 | C11 | C10 | 179.6° | 179.8° |
| C7 | C3 | N3 | N2 | 179.0° | 179.8° |
| C7 | C3 | C2 | H6 | 1.1° | 0.0° |
| C3 | C7 | C8 | H7 | 0.5° | 0.0° |
| C3 | C7 | C11 | H9 | 0.4° | 0.1° |
| C7 | C11 | C10 | H9 | 180.0° | 179.8° |
| C11 | C7 | C3 | N3 | 11.1° | 0.0° |
| C11 | C7 | C8 | H7 | 179.2° | 179.8° |
| C7 | C11 | C10 | H8 | 179.5° | 179.8° |
| B7 | C6 | N1 | H4 | 120.3° | 120.0° |
| B7 | C6 | N1 | H5 | 120.3° | 120.0° |
| B7 | C6 | N1 | N2 | 117.5° | 90.0° |
| C6 | B7 | O8 | H3 | 65.8° | 0.0° |
| B7 | C6 | H4 | H5 | 119.1° | 120.0° |
| O8 | B7 | C6 | N1 | 22.6° | 0.0° |
| O8 | B7 | C6 | H4 | 142.9° | 120.0° |
| O8 | B7 | C6 | H5 | 97.7° | 120.0° |
| C6 | N1 | N2 | N3 | 179.2° | 179.8° |
| N1 | C6 | H4 | H5 | 119.1° | 120.0° |
| C6 | N1 | C2 | H6 | 0.8° | 0.0° |
| C3 | N3 | N2 | N1 | 0.2° | 0.4° |
| N3 | C3 | C2 | H6 | 179.7° | 180.0° |
| N2 | N1 | C6 | H4 | 122.2° | 30.0° |
| N2 | N1 | C6 | H5 | 2.8° | 150.0° |
| N2 | N1 | C2 | H6 | 179.9° | 179.8° |
| H8 | C10 | C11 | H9 | 0.5° | 0.0° |
