91Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C6 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| C6 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| N2 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| O1 | C9 | sing | 1.36Å | 1.36Å | |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 111.4° | 111.0° |
| C1 | N1 | C3 | 111.9° | 111.0° |
| N1 | C1 | H6 | 109.5° | 109.5° |
| N1 | C1 | H7 | 109.4° | 109.5° |
| N1 | C1 | H8 | 109.5° | 109.5° |
| C2 | N1 | C3 | 109.4° | 111.0° |
| N1 | C2 | H9 | 109.5° | 109.5° |
| N1 | C2 | H10 | 109.5° | 109.5° |
| N1 | C2 | H11 | 109.5° | 109.5° |
| N1 | C3 | C4 | 112.9° | 109.5° |
| N1 | C3 | H12 | 108.6° | 109.5° |
| N1 | C3 | H13 | 108.6° | 109.5° |
| C3 | C4 | C5 | 112.7° | 109.5° |
| C3 | C4 | H2 | 108.7° | 109.4° |
| C3 | C4 | H3 | 108.7° | 109.5° |
| C4 | C3 | H12 | 108.6° | 109.5° |
| C4 | C3 | H13 | 108.6° | 109.5° |
| C4 | C5 | C6 | 127.0° | 126.5° |
| C4 | C5 | C8 | 126.2° | 126.5° |
| C5 | C4 | H2 | 108.7° | 109.5° |
| C5 | C4 | H3 | 108.6° | 109.5° |
| C5 | C6 | N2 | 109.8° | 109.9° |
| C6 | C5 | C8 | 106.8° | 107.0° |
| C5 | C6 | H4 | 125.1° | 125.0° |
| C6 | N2 | C7 | 109.6° | 109.9° |
| N2 | C6 | H4 | 125.1° | 125.1° |
| C6 | N2 | H14 | 125.2° | 125.1° |
| C5 | C8 | C7 | 106.5° | 106.1° |
| C5 | C8 | C9 | 134.7° | 134.0° |
| N2 | C7 | C8 | 107.4° | 107.1° |
| N2 | C7 | C12 | 131.1° | 133.4° |
| C7 | N2 | H14 | 125.2° | 125.0° |
| C7 | C8 | C9 | 118.9° | 119.9° |
| C8 | C7 | C12 | 121.5° | 119.5° |
| C8 | C9 | O1 | 122.2° | 120.2° |
| C8 | C9 | C10 | 119.1° | 119.5° |
| O1 | C9 | C10 | 118.7° | 120.2° |
| C9 | O1 | H17 | 109.5° | 114.0° |
| C7 | C12 | C11 | 118.1° | 120.0° |
| C7 | C12 | H16 | 121.0° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.3° |
| C9 | C10 | H5 | 120.1° | 119.8° |
| C12 | C11 | C10 | 122.5° | 120.7° |
| C12 | C11 | H15 | 118.7° | 119.7° |
| C11 | C12 | H16 | 121.0° | 119.9° |
| C11 | C10 | H5 | 120.0° | 119.8° |
| C10 | C11 | H15 | 118.7° | 119.7° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.4° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H9 | C2 | H10 | 109.5° | 109.4° |
| H9 | C2 | H11 | 109.5° | 109.4° |
| H10 | C2 | H11 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 124.3° | 123.9° |
| C1 | N1 | C3 | C4 | 170.4° | 170.0° |
| N1 | C1 | H6 | H7 | 120.0° | 120.1° |
| N1 | C1 | H6 | H8 | 120.0° | 120.0° |
| N1 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | N1 | C2 | H9 | 180.0° | 176.0° |
| C1 | N1 | C2 | H10 | 60.0° | 56.1° |
| C1 | N1 | C2 | H11 | 60.0° | 64.0° |
| C1 | N1 | C3 | H12 | 69.1° | 70.0° |
| C1 | N1 | C3 | H13 | 49.9° | 50.0° |
| C2 | N1 | C3 | C4 | 65.6° | 66.1° |
| C2 | N1 | C1 | H6 | 180.0° | 56.1° |
| C2 | N1 | C1 | H7 | 60.0° | 176.1° |
| C2 | N1 | C1 | H8 | 60.0° | 63.9° |
| N1 | C2 | H9 | H10 | 120.0° | 120.0° |
| N1 | C2 | H9 | H11 | 120.0° | 120.1° |
| N1 | C2 | H10 | H11 | 120.0° | 120.1° |
| C2 | N1 | C3 | H12 | 54.9° | 53.9° |
| C2 | N1 | C3 | H13 | 173.9° | 173.9° |
| N1 | C3 | C4 | H12 | 120.5° | 120.1° |
| N1 | C3 | C4 | H13 | 120.5° | 120.0° |
| N1 | C3 | C4 | C5 | 164.1° | 180.0° |
| N1 | C3 | C4 | H2 | 43.6° | 60.1° |
| N1 | C3 | C4 | H3 | 75.5° | 59.9° |
| C3 | N1 | C1 | H6 | 57.2° | 180.0° |
| C3 | N1 | C1 | H7 | 62.9° | 60.0° |
| C3 | N1 | C1 | H8 | 177.2° | 60.0° |
| C3 | N1 | C2 | H9 | 55.7° | 60.0° |
| C3 | N1 | C2 | H10 | 175.7° | 180.0° |
| C3 | N1 | C2 | H11 | 64.3° | 59.9° |
| N1 | C3 | H12 | H13 | 118.4° | 120.0° |
| C3 | C4 | C5 | H2 | 120.5° | 119.9° |
| C3 | C4 | C5 | H3 | 120.5° | 120.0° |
| C3 | C4 | C5 | C6 | 79.5° | 94.7° |
| C3 | C4 | C5 | C8 | 97.8° | 85.0° |
| C3 | C4 | H2 | H3 | 118.6° | 120.0° |
| C4 | C3 | H12 | H13 | 118.4° | 120.0° |
| C4 | C5 | C6 | C8 | 177.8° | 179.8° |
| C4 | C5 | C6 | N2 | 178.6° | 180.0° |
| C4 | C5 | C8 | C7 | 178.4° | 180.0° |
| C4 | C5 | C8 | C9 | 1.4° | 0.0° |
| C5 | C4 | H2 | H3 | 118.5° | 120.0° |
| C4 | C5 | C6 | H4 | 1.4° | 0.1° |
| C5 | C4 | C3 | H12 | 75.4° | 60.0° |
| C5 | C4 | C3 | H13 | 43.6° | 60.0° |
| C5 | C6 | N2 | H4 | 180.0° | 179.9° |
| C5 | C6 | N2 | C7 | 0.7° | 0.2° |
| C6 | C5 | C8 | C7 | 0.6° | 0.2° |
| C6 | C5 | C8 | C9 | 179.2° | 179.7° |
| C6 | C5 | C4 | H2 | 41.0° | 25.3° |
| C6 | C5 | C4 | H3 | 160.0° | 145.3° |
| C5 | C6 | N2 | H14 | 179.4° | 180.0° |
| N2 | C6 | C5 | C8 | 0.8° | 0.2° |
| C6 | N2 | C7 | H14 | 180.0° | 179.9° |
| C6 | N2 | C7 | C8 | 0.3° | 0.0° |
| C6 | N2 | C7 | C12 | 179.4° | 179.8° |
| C5 | C8 | C7 | N2 | 0.2° | 0.1° |
| C5 | C8 | C7 | C9 | 179.9° | 180.0° |
| C5 | C8 | C9 | O1 | 0.3° | 0.0° |
| C5 | C8 | C7 | C12 | 180.0° | 180.0° |
| C5 | C8 | C9 | C10 | 179.9° | 180.0° |
| C8 | C5 | C4 | H2 | 141.7° | 155.0° |
| C8 | C5 | C4 | H3 | 22.6° | 35.0° |
| C8 | C5 | C6 | H4 | 179.2° | 179.8° |
| N2 | C7 | C8 | C12 | 179.7° | 179.9° |
| N2 | C7 | C8 | C9 | 179.7° | 179.9° |
| N2 | C7 | C12 | C11 | 179.8° | 179.8° |
| C7 | N2 | C6 | H4 | 179.3° | 179.9° |
| N2 | C7 | C12 | H16 | 0.2° | 0.2° |
| C7 | C8 | C9 | O1 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C12 | C11 | 0.5° | 0.0° |
| C8 | C7 | N2 | H14 | 179.8° | 179.9° |
| C8 | C7 | C12 | H16 | 179.5° | 179.9° |
| C8 | C9 | O1 | C10 | 179.6° | 180.0° |
| C9 | C8 | C7 | C12 | 0.1° | 0.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H5 | 179.9° | 180.0° |
| C8 | C9 | O1 | H17 | 180.0° | 89.9° |
| O1 | C9 | C10 | C11 | 179.4° | 180.0° |
| O1 | C9 | C10 | H5 | 0.6° | 0.0° |
| C7 | C12 | C11 | H16 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 1.0° | 0.0° |
| C12 | C7 | N2 | H14 | 0.5° | 0.0° |
| C7 | C12 | C11 | H15 | 179.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.8° | 0.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | H15 | 179.2° | 179.9° |
| C10 | C9 | O1 | H17 | 0.4° | 90.1° |
| C12 | C11 | C10 | H15 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 179.2° | 180.0° |
| C10 | C11 | C12 | H16 | 179.0° | 179.9° |
| H2 | C4 | C3 | H12 | 164.1° | 60.0° |
| H2 | C4 | C3 | H13 | 76.9° | 180.0° |
| H3 | C4 | C3 | H12 | 45.0° | NaN° |
| H3 | C4 | C3 | H13 | 164.0° | 60.0° |
| H4 | C6 | N2 | H14 | 0.6° | 0.0° |
| H5 | C10 | C11 | H15 | 0.8° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 119.9° |
| H9 | C2 | H10 | H11 | 120.0° | 119.9° |
| H15 | C11 | C12 | H16 | 1.0° | 0.1° |
