1QB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C2 | sing | 1.46Å | 1.50Å | |
| C6 | C8 | doub | 1.33Å | 1.54Å | |
| C5 | C2 | sing | 1.51Å | 1.39Å | |
| C5 | C9 | sing | 1.50Å | 1.39Å | |
| C2 | C1 | doub | 1.33Å | 1.36Å | |
| C8 | C4 | sing | 1.51Å | 1.53Å | |
| C9 | C7 | doub | 1.30Å | 1.39Å | |
| C1 | C4 | sing | 1.51Å | 1.51Å | |
| C1 | C3 | sing | 1.50Å | 1.38Å | |
| C7 | C3 | sing | 1.50Å | 1.39Å | |
| C7 | N10 | sing | 1.39Å | 1.34Å | |
| O13 | C11 | doub | 1.21Å | 1.22Å | |
| N10 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| N10 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C6 | C8 | 103.1° | 110.8° |
| C6 | C2 | C5 | 126.4° | 126.8° |
| C6 | C2 | C1 | 112.2° | 110.2° |
| C2 | C6 | H10 | 128.4° | 124.6° |
| C6 | C8 | C4 | 109.2° | 106.8° |
| C8 | C6 | H10 | 128.4° | 124.6° |
| C6 | C8 | H11 | 125.4° | 126.6° |
| C2 | C5 | C9 | 118.3° | 109.9° |
| C5 | C2 | C1 | 121.4° | 123.0° |
| C2 | C5 | H8 | 107.2° | 109.4° |
| C2 | C5 | H9 | 107.2° | 109.4° |
| C5 | C9 | C7 | 120.1° | 124.9° |
| C5 | C9 | H7 | 119.9° | 117.6° |
| C9 | C5 | H8 | 107.2° | 109.1° |
| C9 | C5 | H9 | 107.2° | 109.7° |
| C2 | C1 | C4 | 112.3° | 107.4° |
| C2 | C1 | C3 | 121.4° | 124.6° |
| C8 | C4 | C1 | 103.0° | 104.9° |
| C4 | C8 | H11 | 125.4° | 126.6° |
| C8 | C4 | H12 | 111.1° | 110.4° |
| C8 | C4 | H13 | 111.1° | 110.3° |
| C9 | C7 | C3 | 120.7° | 124.3° |
| C9 | C7 | N10 | 120.2° | 117.8° |
| C7 | C9 | H7 | 120.0° | 117.6° |
| C4 | C1 | C3 | 126.3° | 128.0° |
| C1 | C4 | H12 | 111.0° | 110.7° |
| C1 | C4 | H13 | 111.0° | 110.3° |
| C1 | C3 | C7 | 118.1° | 109.6° |
| C1 | C3 | H5 | 107.3° | 109.4° |
| C1 | C3 | H6 | 107.3° | 109.4° |
| C3 | C7 | N10 | 119.0° | 117.8° |
| C7 | C3 | H5 | 107.3° | 109.5° |
| C7 | C3 | H6 | 107.3° | 109.5° |
| C7 | N10 | C11 | 121.7° | 120.0° |
| C7 | N10 | H4 | 119.1° | 120.0° |
| O13 | C11 | N10 | 122.5° | 120.0° |
| O13 | C11 | C12 | 122.6° | 119.9° |
| N10 | C11 | C12 | 114.9° | 120.0° |
| C11 | N10 | H4 | 119.2° | 120.0° |
| C11 | C12 | H1 | 109.5° | 109.5° |
| C11 | C12 | H2 | 109.5° | 109.5° |
| C11 | C12 | H3 | 109.5° | 109.4° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | H3 | 109.4° | 109.4° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.3° |
| H12 | C4 | H13 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C6 | C8 | H10 | 180.0° | 180.0° |
| C6 | C2 | C5 | C1 | 179.6° | 179.7° |
| C6 | C2 | C5 | C9 | 179.9° | 164.9° |
| C2 | C6 | C8 | C4 | 3.7° | 0.1° |
| C6 | C2 | C1 | C4 | 0.3° | 0.4° |
| C6 | C2 | C1 | C3 | 179.9° | 179.5° |
| C6 | C2 | C5 | H8 | 58.9° | 45.1° |
| C6 | C2 | C5 | H9 | 58.6° | 74.7° |
| C2 | C6 | C8 | H11 | 176.4° | 180.0° |
| C8 | C6 | C2 | C5 | 177.9° | 180.0° |
| C8 | C6 | C2 | C1 | 2.5° | 0.2° |
| C6 | C8 | C4 | H11 | 180.0° | 179.9° |
| C6 | C8 | C4 | C1 | 3.5° | 0.3° |
| C6 | C8 | C4 | H12 | 115.5° | 118.9° |
| C6 | C8 | C4 | H13 | 122.4° | 119.0° |
| C2 | C5 | C9 | H8 | 121.2° | 120.0° |
| C2 | C5 | C9 | H9 | 121.2° | 120.3° |
| C2 | C5 | C9 | C7 | 0.2° | 15.3° |
| C5 | C2 | C1 | C4 | 180.0° | 179.8° |
| C5 | C2 | C1 | C3 | 0.5° | 0.7° |
| C2 | C5 | C9 | H7 | 179.8° | 164.7° |
| C2 | C5 | H8 | H9 | 116.0° | 119.8° |
| C5 | C2 | C6 | H10 | 2.1° | 0.0° |
| C9 | C5 | C2 | C1 | 0.3° | 15.4° |
| C5 | C9 | C7 | H7 | 180.0° | 180.0° |
| C5 | C9 | C7 | C3 | 0.5° | 0.1° |
| C5 | C9 | C7 | N10 | 180.0° | 179.8° |
| C9 | C5 | H8 | H9 | 116.0° | 120.0° |
| C2 | C1 | C4 | C8 | 2.0° | 0.4° |
| C2 | C1 | C4 | C3 | 179.6° | 179.1° |
| C2 | C1 | C3 | C7 | 0.1° | 14.4° |
| C2 | C1 | C3 | H5 | 121.4° | 105.7° |
| C2 | C1 | C3 | H6 | 121.1° | 134.5° |
| C1 | C2 | C5 | H8 | 121.5° | 135.2° |
| C1 | C2 | C5 | H9 | 120.9° | 105.1° |
| C1 | C2 | C6 | H10 | 177.5° | 179.8° |
| C2 | C1 | C4 | H12 | 117.0° | 118.6° |
| C2 | C1 | C4 | H13 | 120.9° | 119.2° |
| C8 | C4 | C1 | H12 | 119.0° | 119.0° |
| C8 | C4 | C1 | H13 | 119.0° | 118.7° |
| C8 | C4 | C1 | C3 | 177.6° | 179.5° |
| C4 | C8 | C6 | H10 | 176.3° | 180.0° |
| C8 | C4 | H12 | H13 | 123.0° | 122.1° |
| C9 | C7 | C3 | C1 | 0.4° | 14.8° |
| C9 | C7 | C3 | N10 | 179.5° | 179.7° |
| C9 | C7 | N10 | C11 | 40.8° | 173.6° |
| C9 | C7 | N10 | H4 | 139.3° | 6.3° |
| C9 | C7 | C3 | H5 | 120.9° | 105.2° |
| C9 | C7 | C3 | H6 | 121.6° | 134.8° |
| C7 | C9 | C5 | H8 | 121.1° | 135.3° |
| C7 | C9 | C5 | H9 | 121.4° | 105.0° |
| C4 | C1 | C3 | C7 | 179.6° | 164.5° |
| C4 | C1 | C3 | H5 | 59.1° | 75.4° |
| C4 | C1 | C3 | H6 | 58.4° | 44.5° |
| C1 | C4 | C8 | H11 | 176.6° | 179.8° |
| C1 | C4 | H12 | H13 | 123.0° | 122.3° |
| C1 | C3 | C7 | H5 | 121.3° | 120.0° |
| C1 | C3 | C7 | H6 | 121.3° | 120.0° |
| C1 | C3 | C7 | N10 | 179.8° | 164.9° |
| C1 | C3 | H5 | H6 | 116.1° | 119.9° |
| C3 | C1 | C4 | H12 | 63.4° | 60.5° |
| C3 | C1 | C4 | H13 | 58.6° | 61.8° |
| C3 | C7 | N10 | C11 | 139.8° | 6.6° |
| C3 | C7 | N10 | H4 | 40.2° | 173.5° |
| C7 | C3 | H5 | H6 | 116.0° | 120.0° |
| C3 | C7 | C9 | H7 | 179.5° | 180.0° |
| C7 | N10 | C11 | O13 | 71.5° | 4.8° |
| C7 | N10 | C11 | H4 | 180.0° | 179.9° |
| C7 | N10 | C11 | C12 | 109.0° | 175.0° |
| N10 | C7 | C3 | H5 | 58.6° | 75.1° |
| N10 | C7 | C3 | H6 | 58.9° | 44.9° |
| N10 | C7 | C9 | H7 | 0.0° | 0.2° |
| O13 | C11 | N10 | C12 | 179.5° | 179.8° |
| O13 | C11 | C12 | H1 | 0.0° | 0.0° |
| O13 | C11 | C12 | H2 | 120.0° | 120.1° |
| O13 | C11 | C12 | H3 | 120.0° | 120.0° |
| O13 | C11 | N10 | H4 | 108.6° | 175.3° |
| N10 | C11 | C12 | H1 | 179.5° | 179.8° |
| N10 | C11 | C12 | H2 | 59.5° | 59.7° |
| N10 | C11 | C12 | H3 | 60.5° | 60.2° |
| C11 | C12 | H1 | H2 | 120.0° | 120.0° |
| C11 | C12 | H1 | H3 | 120.0° | 120.0° |
| C11 | C12 | H2 | H3 | 120.0° | 120.0° |
| C12 | C11 | N10 | H4 | 70.9° | 4.9° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H7 | C9 | C5 | H8 | 58.9° | 44.7° |
| H7 | C9 | C5 | H9 | 58.6° | 75.0° |
| H10 | C6 | C8 | H11 | 3.7° | 0.0° |
| H11 | C8 | C4 | H12 | 64.5° | 61.0° |
| H11 | C8 | C4 | H13 | 57.6° | 61.1° |
