848
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.40Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O8 | C7 | sing | 1.36Å | 1.38Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | O8 | sing | 1.43Å | 1.43Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N12 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N12 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN1 | 109.5° | 120.0° |
| C2 | N1 | HN1A | 109.5° | 120.0° |
| N1 | C2 | C3 | 119.6° | 120.1° |
| N1 | C2 | C7 | 119.9° | 120.1° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| C3 | C2 | C7 | 120.4° | 119.8° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C2 | C3 | H3 | 119.5° | 120.0° |
| C2 | C7 | O8 | 122.7° | 120.1° |
| C2 | C7 | C6 | 117.9° | 119.9° |
| C4 | C3 | H3 | 119.5° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.2° |
| C3 | C4 | H4 | 120.5° | 119.9° |
| O8 | C7 | C6 | 119.4° | 120.0° |
| C7 | O8 | C9 | 124.7° | 117.0° |
| C7 | C6 | C5 | 121.9° | 120.0° |
| C7 | C6 | H6 | 119.1° | 120.1° |
| C5 | C6 | H6 | 119.0° | 119.9° |
| C6 | C5 | C4 | 119.7° | 120.2° |
| C6 | C5 | H5 | 120.1° | 119.9° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| O8 | C9 | C10 | 115.7° | 109.5° |
| O8 | C9 | H9 | 107.4° | 109.4° |
| O8 | C9 | H9A | 106.0° | 109.5° |
| C10 | C9 | H9 | 107.5° | 109.4° |
| C10 | C9 | H9A | 106.0° | 109.5° |
| C9 | C10 | C11 | 120.0° | 120.4° |
| C9 | C10 | C15 | 122.1° | 120.5° |
| H9 | C9 | H9A | 114.5° | 109.5° |
| C11 | C10 | C15 | 117.9° | 119.1° |
| C10 | C11 | N12 | 121.4° | 120.8° |
| C10 | C11 | H11 | 119.3° | 119.6° |
| C10 | C15 | C14 | 119.6° | 118.5° |
| C10 | C15 | H15 | 120.2° | 120.8° |
| C14 | C15 | H15 | 120.2° | 120.8° |
| C15 | C14 | C13 | 120.2° | 119.1° |
| C15 | C14 | H14 | 119.9° | 120.4° |
| C13 | C14 | H14 | 119.9° | 120.4° |
| C14 | C13 | N12 | 119.2° | 120.8° |
| C14 | C13 | H13 | 120.4° | 119.6° |
| N12 | C13 | H13 | 120.4° | 119.6° |
| C13 | N12 | C11 | 121.7° | 121.7° |
| N12 | C11 | H11 | 119.3° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN1 | HN1A | 120.0° | 179.8° |
| N1 | C2 | C3 | C7 | 179.6° | 179.8° |
| N1 | C2 | C3 | C4 | 179.8° | 180.0° |
| N1 | C2 | C3 | H3 | 0.2° | 0.0° |
| N1 | C2 | C7 | O8 | 1.2° | 0.0° |
| N1 | C2 | C7 | C6 | 179.8° | 180.0° |
| HN1 | N1 | C2 | C3 | 56.0° | 0.1° |
| HN1 | N1 | C2 | C7 | 123.6° | 179.7° |
| HN1A | N1 | C2 | C3 | 64.0° | 179.7° |
| HN1A | N1 | C2 | C7 | 116.4° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C7 | O8 | 179.1° | 179.7° |
| C3 | C2 | C7 | C6 | 0.2° | 0.3° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C7 | C2 | C3 | C4 | 0.5° | 0.3° |
| C7 | C2 | C3 | H3 | 179.5° | 179.8° |
| C2 | C7 | O8 | C6 | 178.9° | 180.0° |
| C2 | C7 | C6 | C5 | 0.8° | 0.0° |
| C2 | C7 | C6 | H6 | 179.2° | 179.9° |
| C2 | C7 | O8 | C9 | 23.7° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| O8 | C7 | C6 | C5 | 178.2° | 180.0° |
| O8 | C7 | C6 | H6 | 1.8° | 0.1° |
| C7 | O8 | C9 | C10 | 102.3° | 180.0° |
| C7 | O8 | C9 | H9 | 137.7° | 60.0° |
| C7 | O8 | C9 | H9A | 14.8° | 60.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.3° | 0.2° |
| C7 | C6 | C5 | H5 | 178.7° | 180.0° |
| C6 | C7 | O8 | C9 | 157.3° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C6 | C5 | C4 | H4 | 179.1° | 179.7° |
| H6 | C6 | C5 | C4 | 178.7° | 179.7° |
| H6 | C6 | C5 | H5 | 1.3° | 0.1° |
| H5 | C5 | C4 | H4 | 0.9° | 0.0° |
| O8 | C9 | C10 | H9 | 120.0° | 120.0° |
| O8 | C9 | C10 | H9A | 117.2° | 120.0° |
| O8 | C9 | H9 | H9A | 117.4° | 120.0° |
| O8 | C9 | C10 | C11 | 150.1° | 90.3° |
| O8 | C9 | C10 | C15 | 31.9° | 90.0° |
| C10 | C9 | H9 | H9A | 117.5° | 120.0° |
| C9 | C10 | C11 | C15 | 178.1° | 179.8° |
| C9 | C10 | C15 | C14 | 179.0° | 180.0° |
| C9 | C10 | C15 | H15 | 1.0° | 0.0° |
| C9 | C10 | C11 | N12 | 178.5° | 179.7° |
| C9 | C10 | C11 | H11 | 1.5° | 0.3° |
| H9 | C9 | C10 | C11 | 89.9° | 149.8° |
| H9 | C9 | C10 | C15 | 88.0° | 30.0° |
| H9A | C9 | C10 | C11 | 32.9° | 29.7° |
| H9A | C9 | C10 | C15 | 149.1° | 150.0° |
| C11 | C10 | C15 | C14 | 1.0° | 0.3° |
| C11 | C10 | C15 | H15 | 179.0° | 179.8° |
| C10 | C11 | N12 | C13 | 0.4° | 0.6° |
| C10 | C11 | N12 | H11 | 180.0° | 179.4° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.9° | 0.0° |
| C10 | C15 | C14 | H14 | 179.1° | 180.0° |
| C15 | C10 | C11 | N12 | 0.5° | 0.6° |
| C15 | C10 | C11 | H11 | 179.6° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | N12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| H15 | C15 | C14 | C13 | 179.1° | 179.9° |
| H15 | C15 | C14 | H14 | 0.8° | 0.0° |
| C14 | C13 | N12 | H13 | 180.0° | 180.0° |
| C14 | C13 | N12 | C11 | 0.5° | 0.3° |
| H14 | C14 | C13 | N12 | 179.9° | 179.9° |
| H14 | C14 | C13 | H13 | 0.1° | 0.0° |
| C13 | N12 | C11 | H11 | 179.6° | 180.0° |
| H13 | C13 | N12 | C11 | 179.5° | 179.7° |
