QOG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | N04 | sing | 1.26Å | 1.43Å | Aromatic |
| N05 | C06 | doub | 1.30Å | 1.28Å | Aromatic |
| N04 | C03 | doub | 1.30Å | 1.25Å | Aromatic |
| N15 | S02 | sing | 1.66Å | 1.67Å | |
| C06 | N07 | sing | 1.39Å | 1.36Å | |
| C06 | S14 | sing | 1.71Å | 1.82Å | Aromatic |
| N07 | C08 | sing | 1.35Å | 1.41Å | |
| C03 | S02 | sing | 1.76Å | 1.78Å | |
| C03 | S14 | sing | 1.76Å | 1.77Å | Aromatic |
| N09 | C08 | sing | 1.35Å | 1.35Å | |
| N09 | C10 | sing | 1.47Å | 1.47Å | |
| S02 | O16 | doub | 1.42Å | 1.57Å | |
| S02 | O01 | doub | 1.42Å | 1.57Å | |
| C08 | O13 | doub | 1.22Å | 1.21Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| N07 | H8 | sing | 0.97Å | 1.00Å | |
| N09 | H9 | sing | 0.97Å | 1.00Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | N05 | C06 | 111.1° | 117.7° |
| N05 | N04 | C03 | 113.2° | 116.6° |
| N05 | C06 | N07 | 124.8° | 125.7° |
| N05 | C06 | S14 | 115.5° | 108.7° |
| N04 | C03 | S02 | 125.0° | 126.1° |
| N04 | C03 | S14 | 117.2° | 107.7° |
| N15 | S02 | C03 | 101.9° | 107.2° |
| N15 | S02 | O16 | 112.7° | 106.4° |
| N15 | S02 | O01 | 109.7° | 106.4° |
| S02 | N15 | H10 | 109.5° | 120.0° |
| S02 | N15 | H11 | 109.5° | 120.0° |
| N07 | C06 | S14 | 119.5° | 125.6° |
| C06 | N07 | C08 | 124.7° | 120.0° |
| C06 | N07 | H8 | 117.7° | 120.0° |
| C06 | S14 | C03 | 82.9° | 89.3° |
| N07 | C08 | N09 | 111.7° | 120.0° |
| N07 | C08 | O13 | 123.9° | 120.0° |
| C08 | N07 | H8 | 117.6° | 120.0° |
| S02 | C03 | S14 | 117.7° | 126.2° |
| C03 | S02 | O16 | 109.5° | 106.3° |
| C03 | S02 | O01 | 105.2° | 106.4° |
| C08 | N09 | C10 | 119.3° | 120.0° |
| N09 | C08 | O13 | 124.3° | 120.0° |
| C08 | N09 | H9 | 120.3° | 120.0° |
| N09 | C10 | C12 | 107.8° | 109.5° |
| N09 | C10 | C11 | 108.6° | 109.5° |
| N09 | C10 | H1 | 110.2° | 109.5° |
| C10 | N09 | H9 | 120.3° | 120.0° |
| O16 | S02 | O01 | 116.6° | 123.1° |
| C12 | C10 | C11 | 111.5° | 109.5° |
| C12 | C10 | H1 | 109.4° | 109.4° |
| C10 | C12 | H5 | 109.5° | 109.5° |
| C10 | C12 | H6 | 109.5° | 109.4° |
| C10 | C12 | H7 | 109.5° | 109.4° |
| C11 | C10 | H1 | 109.3° | 109.5° |
| C10 | C11 | H2 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.4° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.4° | 109.5° |
| H2 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H7 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H10 | N15 | H11 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | N05 | C06 | N07 | 176.7° | 180.0° |
| N04 | N05 | C06 | S14 | 1.8° | 0.2° |
| N05 | N04 | C03 | S02 | 177.2° | 179.9° |
| N05 | N04 | C03 | S14 | 1.6° | 0.3° |
| C06 | N05 | N04 | C03 | 2.2° | 0.0° |
| N05 | C06 | N07 | S14 | 174.7° | 179.7° |
| N05 | C06 | N07 | C08 | 171.4° | 0.2° |
| N05 | C06 | S14 | C03 | 0.8° | 0.3° |
| N05 | C06 | N07 | H8 | 8.6° | 179.7° |
| N04 | C03 | S02 | N15 | 22.8° | 0.4° |
| N04 | C03 | S14 | C06 | 0.5° | 0.3° |
| N04 | C03 | S02 | S14 | 175.6° | 179.6° |
| N04 | C03 | S02 | O16 | 96.8° | 113.9° |
| N04 | C03 | S02 | O01 | 137.3° | 113.2° |
| N15 | S02 | C03 | O16 | 119.5° | 113.5° |
| N15 | S02 | C03 | O01 | 114.5° | 113.6° |
| N15 | S02 | C03 | S14 | 161.6° | 180.0° |
| N15 | S02 | O16 | O01 | 128.3° | 123.0° |
| S02 | N15 | H10 | H11 | 120.0° | 180.0° |
| C06 | N07 | C08 | H8 | 180.0° | 179.9° |
| N07 | C06 | S14 | C03 | 176.0° | 179.9° |
| C06 | N07 | C08 | N09 | 177.0° | 180.0° |
| C06 | N07 | C08 | O13 | 5.0° | 0.0° |
| S14 | C06 | N07 | C08 | 3.2° | 180.0° |
| C06 | S14 | C03 | S02 | 176.5° | 180.0° |
| S14 | C06 | N07 | H8 | 176.8° | 0.1° |
| N07 | C08 | N09 | O13 | 178.0° | 180.0° |
| N07 | C08 | N09 | C10 | 178.2° | 180.0° |
| N07 | C08 | N09 | H9 | 1.8° | 0.0° |
| C03 | S02 | O16 | O01 | 119.1° | 122.9° |
| C03 | S02 | N15 | H10 | 180.0° | 150.0° |
| C03 | S02 | N15 | H11 | 60.0° | 30.0° |
| S14 | C03 | S02 | O16 | 78.9° | 66.5° |
| S14 | C03 | S02 | O01 | 47.1° | 66.4° |
| C08 | N09 | C10 | H9 | 180.0° | 179.9° |
| C08 | N09 | C10 | C12 | 151.5° | 85.0° |
| C08 | N09 | C10 | C11 | 87.5° | 155.0° |
| C08 | N09 | C10 | H1 | 32.1° | 34.9° |
| N09 | C08 | N07 | H8 | 3.0° | 0.0° |
| C10 | N09 | C08 | O13 | 3.8° | 0.0° |
| N09 | C10 | C12 | C11 | 119.1° | 120.0° |
| N09 | C10 | C12 | H1 | 119.9° | 120.0° |
| N09 | C10 | C11 | H1 | 120.3° | 120.0° |
| N09 | C10 | C11 | H2 | 180.0° | 180.0° |
| N09 | C10 | C11 | H3 | 60.0° | 60.0° |
| N09 | C10 | C11 | H4 | 60.0° | 59.9° |
| N09 | C10 | C12 | H5 | 180.0° | 180.0° |
| N09 | C10 | C12 | H6 | 60.0° | 60.0° |
| N09 | C10 | C12 | H7 | 60.0° | 60.0° |
| O16 | S02 | N15 | H10 | 62.8° | 96.5° |
| O16 | S02 | N15 | H11 | 57.2° | 83.5° |
| O01 | S02 | N15 | H10 | 69.0° | 36.5° |
| O01 | S02 | N15 | H11 | 171.0° | 143.6° |
| O13 | C08 | N07 | H8 | 175.0° | 180.0° |
| O13 | C08 | N09 | H9 | 176.2° | 180.0° |
| C12 | C10 | C11 | H1 | 121.1° | 120.0° |
| C12 | C10 | C11 | H2 | 61.3° | 60.0° |
| C12 | C10 | C11 | H3 | 178.7° | 180.0° |
| C12 | C10 | C11 | H4 | 58.7° | 60.1° |
| C10 | C12 | H5 | H6 | 120.0° | 120.0° |
| C10 | C12 | H5 | H7 | 120.0° | 120.0° |
| C10 | C12 | H6 | H7 | 120.0° | 119.9° |
| C12 | C10 | N09 | H9 | 28.5° | 95.0° |
| C10 | C11 | H2 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H4 | 120.0° | 119.9° |
| C11 | C10 | C12 | H5 | 60.9° | 60.0° |
| C11 | C10 | C12 | H6 | 59.1° | 60.1° |
| C11 | C10 | C12 | H7 | 179.1° | 180.0° |
| C11 | C10 | N09 | H9 | 92.5° | 24.9° |
| H1 | C10 | C11 | H2 | 59.7° | 60.0° |
| H1 | C10 | C11 | H3 | 60.3° | 60.0° |
| H1 | C10 | C11 | H4 | 179.7° | 180.0° |
| H1 | C10 | C12 | H5 | 60.1° | 60.0° |
| H1 | C10 | C12 | H6 | 179.9° | 179.9° |
| H1 | C10 | C12 | H7 | 59.9° | 60.0° |
| H1 | C10 | N09 | H9 | 147.9° | 145.0° |
| H2 | C11 | H3 | H4 | 120.0° | 120.0° |
| H5 | C12 | H6 | H7 | 120.0° | 120.0° |
