OQN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N4 | sing | 1.46Å | 1.45Å | |
| N4 | C14 | sing | 1.38Å | 1.33Å | |
| C14 | N5 | sing | 1.37Å | 1.35Å | Aromatic |
| C14 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| N5 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.59Å | |
| C13 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C17 | sing | 1.42Å | 1.40Å | Aromatic |
| C2 | N2 | sing | 1.36Å | 1.39Å | |
| C17 | C | sing | 1.47Å | 1.47Å | |
| N2 | C1 | doub | 1.31Å | 1.33Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C | N | sing | 1.35Å | 1.37Å | |
| C1 | N | sing | 1.37Å | 1.36Å | |
| C1 | N1 | sing | 1.37Å | 1.34Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N4 | C14 | 122.8° | 120.0° |
| N4 | C15 | H13 | 109.5° | 109.5° |
| N4 | C15 | H15 | 109.5° | 109.5° |
| N4 | C15 | H14 | 109.5° | 109.5° |
| C15 | N4 | H12 | 106.1° | 120.0° |
| N4 | C14 | N5 | 122.9° | 125.0° |
| N4 | C14 | N3 | 123.4° | 125.0° |
| C14 | N4 | H12 | 106.0° | 120.0° |
| N5 | C14 | N3 | 113.7° | 110.0° |
| C14 | N5 | C12 | 107.8° | 107.3° |
| C14 | N5 | H16 | 126.1° | 126.3° |
| C14 | N3 | C13 | 104.7° | 109.6° |
| N5 | C12 | C13 | 104.5° | 106.1° |
| N5 | C12 | C3 | 134.1° | 133.3° |
| C12 | N5 | H16 | 126.1° | 126.4° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C8 | C9 | C10 | 119.5° | 119.9° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C8 | C7 | C6 | 120.7° | 120.0° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C8 | C7 | H7 | 119.7° | 120.0° |
| N3 | C13 | C12 | 109.3° | 107.0° |
| N3 | C13 | C16 | 130.1° | 132.9° |
| C9 | C10 | C11 | 120.4° | 120.0° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.1° |
| C7 | C6 | C5 | 121.1° | 120.0° |
| C7 | C6 | C11 | 118.4° | 120.0° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C5 | C6 | C11 | 120.5° | 120.0° |
| C6 | C5 | C4 | 113.3° | 109.5° |
| C6 | C5 | H6 | 108.5° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| C6 | C11 | C10 | 120.8° | 120.0° |
| C6 | C11 | H11 | 119.6° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C13 | C12 | C3 | 121.3° | 120.6° |
| C12 | C13 | C16 | 120.5° | 120.1° |
| C12 | C3 | C4 | 119.5° | 120.1° |
| C12 | C3 | C2 | 117.2° | 119.7° |
| C5 | C4 | C3 | 111.8° | 109.5° |
| C4 | C5 | H6 | 108.5° | 109.5° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| C5 | C4 | H3 | 108.9° | 109.5° |
| C5 | C4 | H4 | 108.9° | 109.4° |
| C13 | C16 | C17 | 118.1° | 119.5° |
| C13 | C16 | H17 | 120.9° | 120.3° |
| C4 | C3 | C2 | 123.3° | 120.1° |
| C3 | C4 | H3 | 108.9° | 109.5° |
| C3 | C4 | H4 | 108.9° | 109.4° |
| C3 | C2 | C17 | 121.7° | 119.8° |
| C3 | C2 | N2 | 115.6° | 121.2° |
| C16 | C17 | C2 | 121.1° | 120.3° |
| C16 | C17 | C | 120.1° | 121.5° |
| C17 | C16 | H17 | 120.9° | 120.2° |
| C17 | C2 | N2 | 122.6° | 119.0° |
| C2 | C17 | C | 118.7° | 118.1° |
| C2 | N2 | C1 | 117.1° | 121.5° |
| C17 | C | O | 124.1° | 121.2° |
| C17 | C | N | 114.5° | 117.6° |
| N2 | C1 | N | 123.0° | 123.1° |
| N2 | C1 | N1 | 120.0° | 118.4° |
| O | C | N | 121.5° | 121.2° |
| C | N | C1 | 124.2° | 120.6° |
| C | N | H | 117.9° | 119.7° |
| N | C1 | N1 | 117.0° | 118.4° |
| C1 | N | H | 117.9° | 119.7° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| H6 | C5 | H5 | 109.5° | 109.4° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H13 | C15 | H15 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.4° | 109.5° |
| H15 | C15 | H14 | 109.4° | 109.5° |
| H1 | N1 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N4 | C14 | H12 | 121.8° | 180.0° |
| C15 | N4 | C14 | N5 | 0.3° | 0.0° |
| C15 | N4 | C14 | N3 | 178.0° | 179.7° |
| N4 | C15 | H13 | H15 | 120.0° | 120.0° |
| N4 | C15 | H13 | H14 | 120.0° | 120.0° |
| N4 | C15 | H15 | H14 | 120.0° | 120.0° |
| N4 | C14 | N5 | N3 | 177.9° | 179.7° |
| N4 | C14 | N5 | C12 | 177.0° | 179.7° |
| N4 | C14 | N3 | C13 | 176.9° | 179.7° |
| C14 | N4 | C15 | H13 | 180.0° | 60.0° |
| C14 | N4 | C15 | H15 | 60.0° | 60.0° |
| C14 | N4 | C15 | H14 | 60.0° | 179.9° |
| N4 | C14 | N5 | H16 | 3.0° | 0.3° |
| C14 | N5 | C12 | H16 | 180.0° | 180.0° |
| N5 | C14 | N3 | C13 | 0.9° | 0.0° |
| C14 | N5 | C12 | C13 | 0.4° | 0.0° |
| C14 | N5 | C12 | C3 | 177.1° | 180.0° |
| N5 | C14 | N4 | H12 | 122.2° | 180.0° |
| N3 | C14 | N5 | C12 | 0.9° | 0.0° |
| C14 | N3 | C13 | C12 | 0.6° | 0.0° |
| C14 | N3 | C13 | C16 | 176.8° | 180.0° |
| N3 | C14 | N4 | H12 | 60.1° | 0.3° |
| N3 | C14 | N5 | H16 | 179.1° | 180.0° |
| N5 | C12 | C13 | N3 | 0.1° | 0.0° |
| N5 | C12 | C13 | C3 | 177.9° | 180.0° |
| N5 | C12 | C13 | C16 | 177.6° | 180.0° |
| N5 | C12 | C3 | C4 | 3.3° | 0.0° |
| N5 | C12 | C3 | C2 | 175.8° | 179.9° |
| C9 | C8 | C7 | H8 | 180.0° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 0.1° | 0.2° |
| C8 | C9 | C10 | C11 | 1.1° | 0.1° |
| C9 | C8 | C7 | H7 | 179.9° | 179.8° |
| C8 | C9 | C10 | H10 | 178.9° | 180.0° |
| C7 | C8 | C9 | C10 | 1.4° | 0.2° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 176.3° | 180.0° |
| C8 | C7 | C6 | C11 | 1.9° | 0.0° |
| C7 | C8 | C9 | H9 | 178.6° | 180.0° |
| N3 | C13 | C12 | C16 | 177.7° | 180.0° |
| N3 | C13 | C12 | C3 | 178.0° | 180.0° |
| N3 | C13 | C16 | C17 | 175.4° | 180.0° |
| N3 | C13 | C16 | H17 | 4.6° | 0.0° |
| C9 | C10 | C11 | C6 | 0.8° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.2° | 180.0° |
| C10 | C9 | C8 | H8 | 178.6° | 180.0° |
| C7 | C6 | C5 | C11 | 178.2° | 180.0° |
| C7 | C6 | C11 | C10 | 2.3° | 0.3° |
| C7 | C6 | C5 | C4 | 27.8° | 90.0° |
| C7 | C6 | C11 | H11 | 177.7° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C5 | H6 | 148.3° | 30.0° |
| C7 | C6 | C5 | H5 | 92.8° | 150.0° |
| C5 | C6 | C11 | C10 | 176.0° | 179.7° |
| C6 | C5 | C4 | H6 | 120.5° | 120.1° |
| C6 | C5 | C4 | H5 | 120.6° | 120.0° |
| C6 | C5 | C4 | C3 | 167.6° | 180.0° |
| C5 | C6 | C11 | H11 | 4.0° | 0.0° |
| C5 | C6 | C7 | H7 | 3.7° | 0.0° |
| C6 | C5 | H6 | H5 | 118.2° | 120.0° |
| C6 | C5 | C4 | H3 | 72.0° | 60.0° |
| C6 | C5 | C4 | H4 | 47.3° | 60.0° |
| C6 | C11 | C10 | H11 | 180.0° | 179.7° |
| C11 | C6 | C5 | C4 | 154.0° | 90.0° |
| C11 | C6 | C7 | H7 | 178.1° | 180.0° |
| C11 | C6 | C5 | H6 | 33.5° | 149.9° |
| C11 | C6 | C5 | H5 | 85.4° | 30.0° |
| C6 | C11 | C10 | H10 | 179.2° | 179.7° |
| C11 | C10 | C9 | H9 | 178.9° | 179.7° |
| C13 | C12 | C3 | C4 | 179.5° | 180.0° |
| C13 | C12 | C3 | C2 | 1.4° | 0.0° |
| C12 | C13 | C16 | C17 | 1.8° | 0.0° |
| C12 | C13 | C16 | H17 | 178.2° | 180.0° |
| C13 | C12 | N5 | H16 | 179.6° | 180.0° |
| C12 | C3 | C4 | C5 | 91.1° | 90.0° |
| C3 | C12 | C13 | C16 | 0.3° | 0.0° |
| C12 | C3 | C4 | C2 | 179.1° | 180.0° |
| C12 | C3 | C2 | C17 | 0.4° | 0.1° |
| C12 | C3 | C2 | N2 | 176.2° | 180.0° |
| C12 | C3 | C4 | H3 | 29.3° | 30.0° |
| C12 | C3 | C4 | H4 | 148.6° | 150.0° |
| C3 | C12 | N5 | H16 | 2.9° | 0.0° |
| C5 | C4 | C3 | H3 | 120.4° | 120.0° |
| C5 | C4 | C3 | H4 | 120.4° | 120.0° |
| C5 | C4 | C3 | C2 | 89.9° | 89.9° |
| C4 | C5 | H6 | H5 | 118.3° | 119.9° |
| C5 | C4 | H3 | H4 | 119.0° | 120.0° |
| C13 | C16 | C17 | H17 | 180.0° | 179.9° |
| C13 | C16 | C17 | C2 | 2.8° | 0.1° |
| C13 | C16 | C17 | C | 173.5° | 180.0° |
| C4 | C3 | C2 | C17 | 179.5° | 180.0° |
| C4 | C3 | C2 | N2 | 2.9° | 0.1° |
| C3 | C4 | C5 | H6 | 47.1° | 59.9° |
| C3 | C4 | C5 | H5 | 71.8° | 60.0° |
| C3 | C4 | H3 | H4 | 118.9° | 120.0° |
| C3 | C2 | C17 | C16 | 1.7° | 0.1° |
| C3 | C2 | C17 | N2 | 176.4° | 179.9° |
| C3 | C2 | C17 | C | 174.6° | 180.0° |
| C3 | C2 | N2 | C1 | 174.9° | 179.9° |
| C2 | C3 | C4 | H3 | 149.8° | 150.0° |
| C2 | C3 | C4 | H4 | 30.5° | 30.0° |
| C16 | C17 | C2 | C | 176.3° | 179.9° |
| C16 | C17 | C2 | N2 | 178.1° | 180.0° |
| C16 | C17 | C | O | 2.4° | 0.0° |
| C16 | C17 | C | N | 177.1° | 180.0° |
| C17 | C2 | N2 | C1 | 1.6° | 0.1° |
| C2 | C17 | C | O | 178.8° | 179.9° |
| C2 | C17 | C | N | 0.8° | 0.1° |
| C2 | C17 | C16 | H17 | 177.2° | 180.0° |
| N2 | C2 | C17 | C | 1.8° | 0.1° |
| C2 | N2 | C1 | N | 0.5° | 0.0° |
| C2 | N2 | C1 | N1 | 177.2° | 180.0° |
| C17 | C | O | N | 179.5° | 180.0° |
| C17 | C | N | C1 | 0.3° | 0.0° |
| C | C17 | C16 | H17 | 6.5° | 0.0° |
| C17 | C | N | H | 179.7° | 180.0° |
| N2 | C1 | N | C | 0.4° | 0.0° |
| N2 | C1 | N | N1 | 176.8° | 180.0° |
| N2 | C1 | N | H | 179.5° | 180.0° |
| N2 | C1 | N1 | H1 | 0.0° | 180.0° |
| N2 | C1 | N1 | H2 | 180.0° | 0.0° |
| O | C | N | C1 | 179.9° | 180.0° |
| O | C | N | H | 0.1° | 0.0° |
| C | N | C1 | H | 180.0° | 180.0° |
| C | N | C1 | N1 | 176.4° | 180.0° |
| N | C1 | N1 | H1 | 177.0° | 0.0° |
| N | C1 | N1 | H2 | 3.1° | 180.0° |
| N1 | C1 | N | H | 3.6° | 0.0° |
| C1 | N1 | H1 | H2 | 180.0° | 179.9° |
| H11 | C11 | C10 | H10 | 0.8° | 0.0° |
| H8 | C8 | C7 | H7 | 0.1° | 0.0° |
| H8 | C8 | C9 | H9 | 1.4° | 0.2° |
| H6 | C5 | C4 | H3 | 167.4° | 179.9° |
| H6 | C5 | C4 | H4 | 73.3° | 60.1° |
| H5 | C5 | C4 | H3 | 48.6° | 60.0° |
| H5 | C5 | C4 | H4 | 167.9° | 179.9° |
| H10 | C10 | C9 | H9 | 1.1° | 0.2° |
| H13 | C15 | H15 | H14 | 120.0° | 120.1° |
| H13 | C15 | N4 | H12 | 58.2° | 120.0° |
| H15 | C15 | N4 | H12 | 61.8° | 120.0° |
| H14 | C15 | N4 | H12 | 178.2° | 0.0° |
