Q6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.21Å | 1.22Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | N | sing | 1.35Å | 1.35Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | trip | 1.17Å | 1.18Å | |
| C5 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.05Å | 1.06Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C | 121.3° | 120.0° |
| O | C1 | N | 122.5° | 120.0° |
| C | C1 | N | 116.2° | 120.0° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.4° | 109.5° |
| C1 | N | C2 | 123.2° | 120.9° |
| C1 | N | C8 | 123.2° | 120.9° |
| C2 | N | C8 | 113.6° | 118.2° |
| N | C2 | C3 | 110.0° | 108.5° |
| N | C2 | H14 | 109.3° | 109.6° |
| N | C2 | H15 | 109.3° | 109.7° |
| N | C8 | C7 | 110.0° | 108.5° |
| N | C8 | H7 | 109.3° | 109.6° |
| N | C8 | H8 | 109.4° | 109.8° |
| C2 | C3 | N1 | 110.4° | 109.3° |
| C2 | C3 | H12 | 109.2° | 109.5° |
| C2 | C3 | H13 | 109.3° | 109.5° |
| C3 | C2 | H14 | 109.4° | 109.6° |
| C3 | C2 | H15 | 109.3° | 109.6° |
| C8 | C7 | N1 | 110.6° | 109.3° |
| C8 | C7 | H5 | 109.2° | 109.5° |
| C8 | C7 | H6 | 109.2° | 109.5° |
| C7 | C8 | H7 | 109.3° | 109.6° |
| C7 | C8 | H8 | 109.3° | 109.6° |
| C3 | N1 | C7 | 109.7° | 111.3° |
| C3 | N1 | C4 | 111.8° | 111.0° |
| N1 | C3 | H12 | 109.3° | 109.5° |
| N1 | C3 | H13 | 109.2° | 109.5° |
| C7 | N1 | C4 | 111.8° | 110.9° |
| N1 | C7 | H5 | 109.2° | 109.5° |
| N1 | C7 | H6 | 109.2° | 109.5° |
| N1 | C4 | C5 | 114.6° | 109.4° |
| N1 | C4 | H2 | 108.2° | 109.5° |
| N1 | C4 | H3 | 108.2° | 109.5° |
| C6 | C5 | C4 | 177.7° | 179.9° |
| C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | H2 | 108.2° | 109.4° |
| C5 | C4 | H3 | 108.2° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.7° |
| H9 | C | H10 | 109.4° | 109.4° |
| H9 | C | H11 | 109.5° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C | N | 179.6° | 180.0° |
| O | C1 | N | C2 | 151.2° | 0.0° |
| O | C1 | N | C8 | 30.1° | 180.0° |
| O | C1 | C | H9 | 0.0° | 0.0° |
| O | C1 | C | H10 | 120.0° | 120.0° |
| O | C1 | C | H11 | 120.0° | 120.0° |
| C | C1 | N | C2 | 28.5° | 180.0° |
| C | C1 | N | C8 | 150.3° | 0.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | N | C2 | C8 | 178.8° | 180.0° |
| C1 | N | C2 | C3 | 124.5° | 128.8° |
| C1 | N | C8 | C7 | 125.0° | 128.8° |
| C1 | N | C8 | H7 | 115.0° | 9.1° |
| C1 | N | C8 | H8 | 4.9° | 111.4° |
| N | C1 | C | H9 | 179.6° | 180.0° |
| N | C1 | C | H10 | 59.6° | 60.0° |
| N | C1 | C | H11 | 60.4° | 60.0° |
| C1 | N | C2 | H14 | 4.4° | 9.1° |
| C1 | N | C2 | H15 | 115.4° | 111.5° |
| N | C2 | C3 | H14 | 120.1° | 119.6° |
| N | C2 | C3 | H15 | 120.1° | 119.7° |
| C2 | N | C8 | C7 | 53.8° | 51.2° |
| N | C2 | C3 | N1 | 56.6° | 53.8° |
| C2 | N | C8 | H7 | 66.2° | 170.9° |
| C2 | N | C8 | H8 | 173.9° | 68.6° |
| N | C2 | C3 | H12 | 63.5° | 173.8° |
| N | C2 | C3 | H13 | 176.8° | 66.1° |
| N | C2 | H14 | H15 | 119.7° | 120.5° |
| C8 | N | C2 | C3 | 54.3° | 51.2° |
| N | C8 | C7 | H7 | 120.1° | 119.7° |
| N | C8 | C7 | H8 | 120.1° | 119.9° |
| N | C8 | C7 | N1 | 55.8° | 53.8° |
| N | C8 | C7 | H5 | 176.0° | 66.1° |
| N | C8 | C7 | H6 | 64.3° | 173.8° |
| N | C8 | H7 | H8 | 119.8° | 120.6° |
| C8 | N | C2 | H14 | 174.4° | 170.9° |
| C8 | N | C2 | H15 | 65.8° | 68.5° |
| C2 | C3 | N1 | H12 | 120.1° | 120.0° |
| C2 | C3 | N1 | H13 | 120.2° | 120.0° |
| C2 | C3 | N1 | C7 | 60.1° | 63.1° |
| C2 | C3 | N1 | C4 | 175.4° | 172.8° |
| C2 | C3 | H12 | H13 | 119.6° | 120.1° |
| C3 | C2 | H14 | H15 | 119.7° | 120.5° |
| C8 | C7 | N1 | C3 | 59.7° | 63.1° |
| C8 | C7 | N1 | H5 | 120.2° | 119.9° |
| C8 | C7 | N1 | H6 | 120.2° | 119.9° |
| C8 | C7 | N1 | C4 | 175.7° | 172.7° |
| C8 | C7 | H5 | H6 | 119.5° | 120.1° |
| C7 | C8 | H7 | H8 | 119.7° | 120.4° |
| C3 | N1 | C7 | C4 | 124.5° | 124.1° |
| C3 | N1 | C4 | C5 | 62.3° | 65.7° |
| C3 | N1 | C4 | H2 | 58.5° | 174.3° |
| C3 | N1 | C4 | H3 | 176.9° | 54.3° |
| C3 | N1 | C7 | H5 | 179.9° | 56.8° |
| C3 | N1 | C7 | H6 | 60.4° | 176.9° |
| N1 | C3 | H12 | H13 | 119.6° | 120.1° |
| N1 | C3 | C2 | H14 | 176.7° | 173.5° |
| N1 | C3 | C2 | H15 | 63.4° | 65.9° |
| C7 | N1 | C4 | C5 | 61.0° | 170.0° |
| C7 | N1 | C4 | H2 | 178.2° | 50.0° |
| C7 | N1 | C4 | H3 | 59.7° | 70.0° |
| N1 | C7 | H5 | H6 | 119.5° | 120.1° |
| N1 | C7 | C8 | H7 | 64.2° | 173.5° |
| N1 | C7 | C8 | H8 | 175.9° | 66.1° |
| C7 | N1 | C3 | H12 | 60.0° | 176.9° |
| C7 | N1 | C3 | H13 | 179.7° | 56.8° |
| N1 | C4 | C5 | C6 | 0.5° | 169.2° |
| N1 | C4 | C5 | H2 | 120.7° | 120.0° |
| N1 | C4 | C5 | H3 | 120.8° | 120.0° |
| N1 | C4 | H2 | H3 | 117.7° | 120.1° |
| C4 | N1 | C7 | H5 | 55.6° | 67.3° |
| C4 | N1 | C7 | H6 | 64.1° | 52.8° |
| C4 | N1 | C3 | H12 | 64.5° | 52.8° |
| C4 | N1 | C3 | H13 | 55.2° | 67.3° |
| C6 | C5 | C4 | H2 | 120.2° | 70.8° |
| C6 | C5 | C4 | H3 | 121.3° | 49.2° |
| C5 | C4 | H2 | H3 | 117.6° | 120.0° |
| C4 | C5 | C6 | H4 | 133.2° | 130.8° |
| H5 | C7 | C8 | H7 | 55.9° | 53.6° |
| H5 | C7 | C8 | H8 | 63.9° | 174.0° |
| H6 | C7 | C8 | H7 | 175.6° | 66.5° |
| H6 | C7 | C8 | H8 | 55.8° | 53.9° |
| H9 | C | H10 | H11 | 120.0° | 119.9° |
| H12 | C3 | C2 | H14 | 56.6° | 66.5° |
| H12 | C3 | C2 | H15 | 176.4° | 54.1° |
| H13 | C3 | C2 | H14 | 63.1° | 53.5° |
| H13 | C3 | C2 | H15 | 56.7° | 174.1° |
