0E1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | trip | 1.14Å | 1.16Å | |
| C2 | C1 | sing | 1.43Å | 1.43Å | |
| O9 | C8 | sing | 1.35Å | 1.35Å | |
| C1 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | N7 | doub | 1.32Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| N7 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.50Å | 1.50Å | |
| C6 | C16 | sing | 1.51Å | 1.53Å | |
| C10 | O11 | sing | 1.43Å | 1.44Å | |
| C16 | C12 | sing | 1.53Å | 1.56Å | |
| O11 | C12 | sing | 1.43Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| O9 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | C1 | 177.5° | 180.0° |
| C2 | C1 | C8 | 123.0° | 120.7° |
| C2 | C1 | C4 | 120.3° | 120.8° |
| O9 | C8 | C1 | 122.9° | 119.8° |
| O9 | C8 | N7 | 112.5° | 119.9° |
| C8 | O9 | H2 | 109.5° | 114.1° |
| C8 | C1 | C4 | 116.7° | 118.5° |
| C1 | C8 | N7 | 124.6° | 120.3° |
| C1 | C4 | C5 | 120.7° | 118.7° |
| C1 | C4 | H1 | 119.6° | 120.6° |
| C8 | N7 | C6 | 117.6° | 122.3° |
| C4 | C5 | C6 | 118.3° | 119.5° |
| C4 | C5 | C10 | 121.7° | 118.7° |
| C5 | C4 | H1 | 119.7° | 120.7° |
| N7 | C6 | C5 | 122.1° | 120.6° |
| N7 | C6 | C16 | 117.0° | 118.4° |
| C6 | C5 | C10 | 120.0° | 121.8° |
| C5 | C6 | C16 | 120.8° | 121.0° |
| C5 | C10 | O11 | 111.8° | 110.3° |
| C5 | C10 | H3 | 108.9° | 109.4° |
| C5 | C10 | H4 | 108.9° | 109.4° |
| C6 | C16 | C12 | 111.9° | 109.8° |
| C6 | C16 | H13 | 108.8° | 109.4° |
| C6 | C16 | H14 | 108.8° | 109.4° |
| C10 | O11 | C12 | 112.8° | 113.1° |
| O11 | C10 | H3 | 108.9° | 109.3° |
| O11 | C10 | H4 | 108.9° | 109.3° |
| C16 | C12 | O11 | 107.6° | 108.5° |
| C16 | C12 | C13 | 113.6° | 109.6° |
| C16 | C12 | H5 | 108.6° | 109.8° |
| C12 | C16 | H13 | 108.9° | 109.4° |
| C12 | C16 | H14 | 108.9° | 109.4° |
| O11 | C12 | C13 | 108.3° | 109.6° |
| O11 | C12 | H5 | 110.0° | 109.6° |
| C12 | C13 | C15 | 112.2° | 109.4° |
| C12 | C13 | C14 | 110.5° | 109.5° |
| C13 | C12 | H5 | 108.7° | 109.7° |
| C12 | C13 | H6 | 108.6° | 109.5° |
| C15 | C13 | C14 | 108.0° | 109.4° |
| C15 | C13 | H6 | 108.8° | 109.5° |
| C13 | C15 | H10 | 109.5° | 109.5° |
| C13 | C15 | H11 | 109.4° | 109.5° |
| C13 | C15 | H12 | 109.4° | 109.5° |
| C14 | C13 | H6 | 108.7° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.4° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.4° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.2° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.4° |
| H13 | C16 | H14 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | C1 | C8 | 129.3° | 143.5° |
| N3 | C2 | C1 | C4 | 50.4° | 36.3° |
| C2 | C1 | C8 | O9 | 0.2° | 0.4° |
| C2 | C1 | C8 | C4 | 179.7° | 179.8° |
| C2 | C1 | C8 | N7 | 179.6° | 179.7° |
| C2 | C1 | C4 | C5 | 179.6° | 179.8° |
| C2 | C1 | C4 | H1 | 0.4° | 0.3° |
| O9 | C8 | C1 | N7 | 179.9° | 180.0° |
| O9 | C8 | C1 | C4 | 180.0° | 179.8° |
| O9 | C8 | N7 | C6 | 179.9° | 179.9° |
| C8 | C1 | C4 | C5 | 0.1° | 0.0° |
| C1 | C8 | N7 | C6 | 0.0° | 0.0° |
| C8 | C1 | C4 | H1 | 179.9° | 180.0° |
| C1 | C8 | O9 | H2 | 179.9° | 90.0° |
| C4 | C1 | C8 | N7 | 0.1° | 0.1° |
| C1 | C4 | C5 | H1 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.1° | 0.2° |
| C1 | C4 | C5 | C10 | 179.9° | 179.5° |
| C8 | N7 | C6 | C5 | 0.0° | 0.2° |
| C8 | N7 | C6 | C16 | 179.9° | 179.7° |
| N7 | C8 | O9 | H2 | 0.0° | 90.0° |
| C4 | C5 | C6 | N7 | 0.0° | 0.3° |
| C4 | C5 | C6 | C10 | 180.0° | 179.7° |
| C4 | C5 | C6 | C16 | 179.9° | 179.6° |
| C4 | C5 | C10 | O11 | 160.4° | 164.3° |
| C4 | C5 | C10 | H3 | 79.2° | 75.4° |
| C4 | C5 | C10 | H4 | 40.1° | 44.1° |
| N7 | C6 | C5 | C16 | 179.9° | 179.9° |
| N7 | C6 | C5 | C10 | 180.0° | 179.4° |
| N7 | C6 | C16 | C12 | 166.9° | 162.7° |
| N7 | C6 | C16 | H13 | 72.7° | 77.2° |
| N7 | C6 | C16 | H14 | 46.5° | 42.7° |
| C6 | C5 | C10 | O11 | 19.5° | 16.0° |
| C5 | C6 | C16 | C12 | 13.1° | 17.4° |
| C6 | C5 | C4 | H1 | 179.9° | 179.8° |
| C6 | C5 | C10 | H3 | 100.8° | 104.3° |
| C6 | C5 | C10 | H4 | 139.9° | 136.2° |
| C5 | C6 | C16 | H13 | 107.3° | 102.7° |
| C5 | C6 | C16 | H14 | 133.5° | 137.4° |
| C10 | C5 | C6 | C16 | 0.0° | 0.7° |
| C5 | C10 | O11 | H3 | 120.4° | 120.3° |
| C5 | C10 | O11 | H4 | 120.3° | 120.3° |
| C5 | C10 | O11 | C12 | 55.8° | 51.5° |
| C10 | C5 | C4 | H1 | 0.1° | 0.5° |
| C5 | C10 | H3 | H4 | 118.9° | 119.6° |
| C6 | C16 | C12 | H13 | 120.4° | 120.1° |
| C6 | C16 | C12 | H14 | 120.4° | 120.1° |
| C6 | C16 | C12 | O11 | 44.9° | 49.6° |
| C6 | C16 | C12 | C13 | 164.7° | 169.2° |
| C6 | C16 | C12 | H5 | 74.2° | 70.2° |
| C6 | C16 | H13 | H14 | 118.8° | 119.8° |
| C10 | O11 | C12 | C16 | 69.1° | 70.7° |
| C10 | O11 | C12 | C13 | 167.7° | 169.6° |
| O11 | C10 | H3 | H4 | 118.9° | 119.5° |
| C10 | O11 | C12 | H5 | 49.0° | 49.2° |
| C16 | C12 | O11 | C13 | 123.2° | 119.7° |
| C16 | C12 | O11 | H5 | 118.1° | 119.9° |
| C16 | C12 | C13 | H5 | 121.0° | 120.6° |
| C16 | C12 | C13 | C15 | 61.4° | 179.1° |
| C16 | C12 | C13 | C14 | 178.1° | 61.0° |
| C16 | C12 | C13 | H6 | 58.9° | 59.1° |
| C12 | C16 | H13 | H14 | 118.9° | 119.9° |
| O11 | C12 | C13 | H5 | 119.5° | 120.4° |
| O11 | C12 | C13 | C15 | 179.1° | 60.0° |
| O11 | C12 | C13 | C14 | 58.6° | 180.0° |
| C12 | O11 | C10 | H3 | 64.6° | 68.8° |
| C12 | O11 | C10 | H4 | 176.2° | 171.8° |
| O11 | C12 | C13 | H6 | 60.6° | 60.0° |
| O11 | C12 | C16 | H13 | 75.5° | 70.5° |
| O11 | C12 | C16 | H14 | 165.2° | 169.7° |
| C12 | C13 | C15 | C14 | 122.0° | 120.0° |
| C12 | C13 | C15 | H6 | 120.1° | 120.0° |
| C12 | C13 | C14 | H6 | 119.1° | 120.1° |
| C12 | C13 | C14 | H7 | 180.0° | 60.0° |
| C12 | C13 | C14 | H8 | 60.0° | 60.0° |
| C12 | C13 | C14 | H9 | 60.0° | 180.0° |
| C12 | C13 | C15 | H10 | 180.0° | 60.1° |
| C12 | C13 | C15 | H11 | 60.0° | 180.0° |
| C12 | C13 | C15 | H12 | 60.0° | 60.0° |
| C13 | C12 | C16 | H13 | 44.4° | 49.2° |
| C13 | C12 | C16 | H14 | 74.9° | 70.7° |
| C15 | C13 | C14 | H6 | 117.9° | 120.0° |
| C15 | C13 | C12 | H5 | 59.6° | 60.3° |
| C15 | C13 | C14 | H7 | 57.0° | 179.9° |
| C15 | C13 | C14 | H8 | 63.0° | 60.0° |
| C15 | C13 | C14 | H9 | 177.0° | 60.0° |
| C13 | C15 | H10 | H11 | 120.0° | 120.0° |
| C13 | C15 | H10 | H12 | 120.0° | 120.1° |
| C13 | C15 | H11 | H12 | 120.0° | 120.1° |
| C14 | C13 | C12 | H5 | 60.9° | 59.6° |
| C13 | C14 | H7 | H8 | 120.0° | 119.9° |
| C13 | C14 | H7 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| C14 | C13 | C15 | H10 | 58.0° | 180.0° |
| C14 | C13 | C15 | H11 | 178.0° | 60.0° |
| C14 | C13 | C15 | H12 | 62.0° | 60.0° |
| H5 | C12 | C13 | H6 | 179.9° | 179.7° |
| H5 | C12 | C16 | H13 | 165.5° | 169.7° |
| H5 | C12 | C16 | H14 | 46.2° | 49.8° |
| H6 | C13 | C14 | H7 | 60.9° | 60.1° |
| H6 | C13 | C14 | H8 | 179.0° | 180.0° |
| H6 | C13 | C14 | H9 | 59.1° | 60.0° |
| H6 | C13 | C15 | H10 | 59.8° | 60.0° |
| H6 | C13 | C15 | H11 | 60.2° | 60.0° |
| H6 | C13 | C15 | H12 | 179.8° | 180.0° |
| H7 | C14 | H8 | H9 | 120.0° | 120.1° |
| H10 | C15 | H11 | H12 | 120.0° | 120.0° |
