ER9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | C12 | doub | 1.22Å | 1.25Å | |
| C10 | C12 | sing | 1.48Å | 1.50Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.40Å | 1.41Å | |
| C12 | O2 | sing | 1.35Å | 1.25Å | |
| N7 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C5 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | N4 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.32Å | Aromatic |
| N4 | C3 | sing | 1.35Å | 1.38Å | Aromatic |
| N5 | N6 | sing | 1.29Å | 1.36Å | Aromatic |
| C3 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | N3 | sing | 1.39Å | 1.39Å | |
| C2 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | N2 | doub | 1.30Å | 1.29Å | Aromatic |
| N3 | C1 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.39Å | Aromatic |
| C1 | N1 | doub | 1.30Å | 1.29Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.6° | 120.2° |
| C8 | C9 | C10 | 120.2° | 120.1° |
| C9 | C8 | H3 | 119.7° | 119.9° |
| C8 | C9 | H4 | 119.9° | 120.0° |
| C8 | C7 | C6 | 119.8° | 120.2° |
| C8 | C7 | H2 | 120.1° | 119.9° |
| C7 | C8 | H3 | 119.7° | 119.9° |
| C9 | C10 | C12 | 120.5° | 120.2° |
| C9 | C10 | C11 | 119.5° | 119.7° |
| C10 | C9 | H4 | 119.9° | 120.0° |
| C7 | C6 | C11 | 119.6° | 120.0° |
| C7 | C6 | N7 | 120.7° | 120.0° |
| C6 | C7 | H2 | 120.1° | 119.9° |
| O3 | C12 | C10 | 117.8° | 120.0° |
| O3 | C12 | O2 | 124.4° | 119.9° |
| C12 | C10 | C11 | 120.0° | 120.1° |
| C10 | C12 | O2 | 117.8° | 120.0° |
| C10 | C11 | C6 | 120.4° | 119.8° |
| C10 | C11 | H1 | 119.8° | 120.0° |
| C11 | C6 | N7 | 119.6° | 120.0° |
| C6 | C11 | H1 | 119.8° | 120.2° |
| C6 | N7 | C5 | 127.2° | 120.0° |
| C6 | N7 | H8 | 116.4° | 120.0° |
| C12 | O2 | H9 | 109.5° | 117.0° |
| N7 | C5 | O1 | 125.3° | 120.0° |
| N7 | C5 | C4 | 112.9° | 120.0° |
| C5 | N7 | H8 | 116.4° | 120.0° |
| O1 | C5 | C4 | 121.7° | 120.0° |
| C5 | C4 | N4 | 123.4° | 126.5° |
| C5 | C4 | N5 | 123.5° | 126.5° |
| N4 | C4 | N5 | 113.1° | 107.0° |
| C4 | N4 | C3 | 103.7° | 105.9° |
| C4 | N4 | H7 | 128.1° | 127.0° |
| C4 | N5 | N6 | 105.0° | 109.6° |
| N4 | C3 | N6 | 108.4° | 107.5° |
| N4 | C3 | N3 | 125.3° | 126.2° |
| C3 | N4 | H7 | 128.1° | 127.1° |
| N5 | N6 | C3 | 109.7° | 110.0° |
| N6 | C3 | N3 | 126.3° | 126.3° |
| C3 | N3 | C2 | 127.0° | 127.2° |
| C3 | N3 | C1 | 127.5° | 127.1° |
| N3 | C2 | N2 | 109.8° | 107.2° |
| C2 | N3 | C1 | 105.6° | 105.7° |
| N3 | C2 | H6 | 125.1° | 126.4° |
| C2 | N2 | N1 | 107.4° | 110.0° |
| N2 | C2 | H6 | 125.1° | 126.4° |
| N3 | C1 | N1 | 109.7° | 107.2° |
| N3 | C1 | H5 | 125.1° | 126.4° |
| N2 | N1 | C1 | 107.5° | 110.0° |
| N1 | C1 | H5 | 125.1° | 126.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H3 | 180.0° | 179.8° |
| C8 | C9 | C10 | H4 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.9° | 0.1° |
| C8 | C9 | C10 | C12 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.6° |
| C9 | C8 | C7 | H2 | 179.1° | 179.9° |
| C7 | C8 | C9 | C10 | 0.6° | 0.3° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 1.1° | 0.1° |
| C8 | C7 | C6 | N7 | 179.7° | 179.7° |
| C7 | C8 | C9 | H4 | 179.4° | 180.0° |
| C9 | C10 | C12 | O3 | 7.9° | 180.0° |
| C9 | C10 | C12 | C11 | 179.3° | 179.4° |
| C9 | C10 | C11 | C6 | 0.7° | 0.6° |
| C9 | C10 | C12 | O2 | 173.0° | 0.1° |
| C9 | C10 | C11 | H1 | 179.3° | 179.5° |
| C10 | C9 | C8 | H3 | 179.4° | 180.0° |
| C7 | C6 | C11 | C10 | 1.0° | 0.2° |
| C7 | C6 | C11 | N7 | 178.6° | 179.8° |
| C7 | C6 | N7 | C5 | 69.7° | 33.6° |
| C7 | C6 | C11 | H1 | 179.0° | 179.8° |
| C6 | C7 | C8 | H3 | 179.1° | 179.7° |
| C7 | C6 | N7 | H8 | 110.3° | 146.4° |
| O3 | C12 | C10 | O2 | 179.1° | 179.9° |
| O3 | C12 | C10 | C11 | 171.4° | 0.6° |
| O3 | C12 | O2 | H9 | 0.0° | 0.0° |
| C12 | C10 | C11 | C6 | 179.9° | 180.0° |
| C12 | C10 | C11 | H1 | 0.1° | 0.1° |
| C12 | C10 | C9 | H4 | 0.2° | 0.3° |
| C10 | C12 | O2 | H9 | 179.0° | 180.0° |
| C10 | C11 | C6 | H1 | 180.0° | 180.0° |
| C10 | C11 | C6 | N7 | 179.6° | 180.0° |
| C11 | C10 | C12 | O2 | 7.7° | 179.5° |
| C11 | C10 | C9 | H4 | 179.5° | 179.7° |
| C11 | C6 | N7 | C5 | 108.9° | 146.6° |
| C11 | C6 | C7 | H2 | 178.9° | 180.0° |
| C11 | C6 | N7 | H8 | 71.1° | 33.4° |
| C6 | N7 | C5 | H8 | 180.0° | 180.0° |
| C6 | N7 | C5 | O1 | 88.1° | 5.3° |
| C6 | N7 | C5 | C4 | 90.9° | 174.7° |
| N7 | C6 | C11 | H1 | 0.4° | 0.0° |
| N7 | C6 | C7 | H2 | 0.3° | 0.2° |
| N7 | C5 | O1 | C4 | 178.9° | 180.0° |
| N7 | C5 | C4 | N4 | 17.4° | 180.0° |
| N7 | C5 | C4 | N5 | 160.8° | 0.3° |
| O1 | C5 | C4 | N4 | 161.6° | 0.0° |
| O1 | C5 | C4 | N5 | 20.1° | 179.7° |
| O1 | C5 | N7 | H8 | 91.9° | 174.7° |
| C5 | C4 | N4 | N5 | 178.4° | 179.7° |
| C5 | C4 | N4 | C3 | 179.1° | 179.7° |
| C5 | C4 | N5 | N6 | 179.3° | 179.8° |
| C5 | C4 | N4 | H7 | 0.9° | 0.2° |
| C4 | C5 | N7 | H8 | 89.1° | 5.3° |
| C4 | N4 | C3 | H7 | 180.0° | 180.0° |
| N4 | C4 | N5 | N6 | 0.9° | 0.0° |
| C4 | N4 | C3 | N6 | 0.3° | 0.0° |
| C4 | N4 | C3 | N3 | 179.4° | 180.0° |
| N5 | C4 | N4 | C3 | 0.7° | 0.0° |
| C4 | N5 | N6 | C3 | 0.7° | 0.0° |
| N5 | C4 | N4 | H7 | 179.3° | 180.0° |
| N4 | C3 | N6 | N5 | 0.3° | 0.0° |
| N4 | C3 | N6 | N3 | 179.7° | 180.0° |
| N4 | C3 | N3 | C2 | 8.5° | 0.0° |
| N4 | C3 | N3 | C1 | 170.3° | 180.0° |
| N5 | N6 | C3 | N3 | 179.9° | 180.0° |
| N6 | C3 | N3 | C2 | 171.1° | 180.0° |
| N6 | C3 | N3 | C1 | 10.1° | 0.0° |
| N6 | C3 | N4 | H7 | 179.8° | 180.0° |
| C3 | N3 | C2 | C1 | 179.0° | 180.0° |
| C3 | N3 | C2 | N2 | 179.5° | 180.0° |
| C3 | N3 | C1 | N1 | 179.4° | 180.0° |
| C3 | N3 | C1 | H5 | 0.6° | 0.0° |
| C3 | N3 | C2 | H6 | 0.5° | 0.0° |
| N3 | C3 | N4 | H7 | 0.6° | 0.0° |
| N3 | C2 | N2 | H6 | 180.0° | 180.0° |
| N3 | C2 | N2 | N1 | 0.4° | 0.0° |
| C2 | N3 | C1 | N1 | 0.4° | 0.0° |
| C2 | N3 | C1 | H5 | 179.6° | 180.0° |
| N2 | C2 | N3 | C1 | 0.5° | 0.0° |
| C2 | N2 | N1 | C1 | 0.1° | 0.0° |
| N3 | C1 | N1 | N2 | 0.2° | 0.0° |
| N3 | C1 | N1 | H5 | 180.0° | 180.0° |
| C1 | N3 | C2 | H6 | 179.5° | 180.0° |
| N2 | N1 | C1 | H5 | 179.8° | 180.0° |
| N1 | N2 | C2 | H6 | 179.6° | 180.0° |
| H2 | C7 | C8 | H3 | 0.9° | 0.2° |
| H3 | C8 | C9 | H4 | 0.6° | 0.2° |
