QGG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | N3 | doub | 1.30Å | 1.30Å | |
| C2 | N27 | sing | 1.34Å | 1.34Å | |
| N3 | C4 | sing | 1.37Å | 1.37Å | |
| C4 | N5 | sing | 1.31Å | 1.31Å | Aromatic |
| C4 | C14 | doub | 1.48Å | 1.48Å | Aromatic |
| N5 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | CL8 | sing | 1.70Å | 1.70Å | |
| C7 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | S15 | sing | 1.75Å | 1.75Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| S15 | O16 | doub | 1.43Å | 1.43Å | |
| S15 | O17 | doub | 1.38Å | 1.38Å | |
| S15 | N18 | sing | 1.69Å | 1.69Å | |
| N18 | C19 | sing | 1.48Å | 1.48Å | |
| N18 | C22 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.55Å | 1.55Å | |
| C20 | C21 | sing | 1.55Å | 1.55Å | |
| C21 | C22 | sing | 1.54Å | 1.54Å | |
| C22 | C24 | sing | 1.50Å | 1.50Å | |
| C24 | O25 | doub | 1.23Å | 1.23Å | |
| C24 | O26 | sing | 1.32Å | 1.32Å | |
| N1 | H1N1 | sing | 1.00Å | 1.00Å | |
| N1 | H1N2 | sing | 1.00Å | 1.00Å | |
| N27 | H271 | sing | 1.00Å | 1.00Å | |
| N27 | H272 | sing | 1.00Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C22 | H22 | sing | 1.10Å | 1.10Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| O26 | H26 | sing | 0.95Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 121.2° | 121.2° |
| N1 | C2 | N27 | 122.5° | 122.5° |
| C2 | N1 | H1N1 | 110.9° | 110.9° |
| C2 | N1 | H1N2 | 124.5° | 124.5° |
| N3 | C2 | N27 | 116.3° | 116.3° |
| C2 | N3 | C4 | 125.3° | 125.3° |
| C2 | N27 | H271 | 111.0° | 111.0° |
| C2 | N27 | H272 | 124.5° | 124.5° |
| N3 | C4 | N5 | 121.9° | 121.9° |
| N3 | C4 | C14 | 119.2° | 119.2° |
| N5 | C4 | C14 | 118.8° | 118.8° |
| C4 | N5 | C6 | 123.5° | 123.5° |
| C4 | C14 | C9 | 118.7° | 118.7° |
| C4 | C14 | C13 | 122.3° | 122.3° |
| N5 | C6 | C7 | 120.7° | 120.7° |
| N5 | C6 | H6 | 119.7° | 119.7° |
| C6 | C7 | CL8 | 119.3° | 119.3° |
| C6 | C7 | C9 | 121.6° | 121.6° |
| C7 | C6 | H6 | 119.6° | 119.6° |
| CL8 | C7 | C9 | 119.0° | 119.0° |
| C7 | C9 | C10 | 122.9° | 122.9° |
| C7 | C9 | C14 | 116.7° | 116.7° |
| C10 | C9 | C14 | 120.4° | 120.4° |
| C9 | C10 | C11 | 118.9° | 118.9° |
| C9 | C10 | H10 | 120.5° | 120.5° |
| C9 | C14 | C13 | 119.0° | 119.0° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | H10 | 120.6° | 120.6° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | C13 | 122.8° | 122.8° |
| C11 | C12 | S15 | 117.2° | 117.2° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C13 | C12 | S15 | 120.0° | 120.0° |
| C12 | C13 | C14 | 118.8° | 118.8° |
| C12 | C13 | H13 | 120.6° | 120.6° |
| C12 | S15 | O16 | 110.6° | 110.6° |
| C12 | S15 | O17 | 98.3° | 98.3° |
| C12 | S15 | N18 | 104.8° | 104.8° |
| C14 | C13 | H13 | 120.6° | 120.6° |
| O16 | S15 | O17 | 122.7° | 122.7° |
| O16 | S15 | N18 | 107.6° | 107.6° |
| O17 | S15 | N18 | 111.3° | 111.3° |
| S15 | N18 | C19 | 127.9° | 127.9° |
| S15 | N18 | C22 | 125.7° | 125.7° |
| C19 | N18 | C22 | 106.5° | 106.5° |
| N18 | C19 | C20 | 104.7° | 104.7° |
| N18 | C19 | H191 | 111.1° | 111.1° |
| N18 | C19 | H192 | 112.2° | 112.2° |
| N18 | C22 | C21 | 110.8° | 110.8° |
| N18 | C22 | C24 | 110.6° | 110.6° |
| N18 | C22 | H22 | 107.3° | 107.3° |
| C19 | C20 | C21 | 104.5° | 104.5° |
| C20 | C19 | H191 | 111.1° | 111.1° |
| C20 | C19 | H192 | 112.1° | 112.1° |
| C19 | C20 | H201 | 111.2° | 111.2° |
| C19 | C20 | H202 | 112.3° | 112.3° |
| C20 | C21 | C22 | 101.9° | 101.9° |
| C21 | C20 | H201 | 111.2° | 111.2° |
| C21 | C20 | H202 | 112.2° | 112.2° |
| C20 | C21 | H211 | 112.1° | 112.1° |
| C20 | C21 | H212 | 113.7° | 113.7° |
| C21 | C22 | C24 | 108.2° | 108.2° |
| C21 | C22 | H22 | 109.8° | 109.8° |
| C22 | C21 | H211 | 112.1° | 112.1° |
| C22 | C21 | H212 | 113.6° | 113.6° |
| C22 | C24 | O25 | 125.2° | 125.2° |
| C22 | C24 | O26 | 113.2° | 113.2° |
| C24 | C22 | H22 | 110.1° | 110.1° |
| O25 | C24 | O26 | 121.6° | 121.6° |
| C24 | O26 | H26 | 109.5° | 109.5° |
| H1N1 | N1 | H1N2 | 124.5° | 124.5° |
| H271 | N27 | H272 | 124.5° | 124.5° |
| H191 | C19 | H192 | 105.8° | 105.8° |
| H201 | C20 | H202 | 105.7° | 105.7° |
| H211 | C21 | H212 | 103.8° | 103.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N27 | 178.1° | 178.1° |
| N1 | C2 | N3 | C4 | 3.7° | 3.7° |
| C2 | N1 | H1N1 | H1N2 | 180.0° | 180.0° |
| N1 | C2 | N27 | H271 | 1.1° | 1.1° |
| N1 | C2 | N27 | H272 | 178.9° | 178.9° |
| C2 | N3 | C4 | N5 | 18.3° | 18.3° |
| C2 | N3 | C4 | C14 | 165.2° | 165.2° |
| N3 | C2 | N1 | H1N1 | 0.0° | 0.0° |
| N3 | C2 | N1 | H1N2 | 180.0° | 180.0° |
| N3 | C2 | N27 | H271 | 179.2° | 179.2° |
| N3 | C2 | N27 | H272 | 0.8° | 0.8° |
| N27 | C2 | N3 | C4 | 178.2° | 178.2° |
| N27 | C2 | N1 | H1N1 | 178.0° | 178.0° |
| N27 | C2 | N1 | H1N2 | 2.1° | 2.1° |
| C2 | N27 | H271 | H272 | 180.0° | 180.0° |
| N3 | C4 | N5 | C14 | 176.5° | 176.5° |
| N3 | C4 | N5 | C6 | 177.9° | 177.9° |
| N3 | C4 | C14 | C9 | 176.8° | 176.8° |
| N3 | C4 | C14 | C13 | 2.9° | 2.9° |
| C4 | N5 | C6 | C7 | 1.6° | 1.6° |
| N5 | C4 | C14 | C9 | 0.2° | 0.2° |
| N5 | C4 | C14 | C13 | 179.5° | 179.5° |
| C4 | N5 | C6 | H6 | 178.4° | 178.4° |
| C14 | C4 | N5 | C6 | 1.4° | 1.4° |
| C4 | C14 | C9 | C7 | 0.7° | 0.7° |
| C4 | C14 | C9 | C10 | 179.8° | 179.8° |
| C4 | C14 | C9 | C13 | 179.7° | 179.7° |
| C4 | C14 | C13 | C12 | 179.3° | 179.3° |
| C4 | C14 | C13 | H13 | 0.7° | 0.7° |
| N5 | C6 | C7 | H6 | 180.0° | 180.0° |
| N5 | C6 | C7 | CL8 | 179.2° | 179.2° |
| N5 | C6 | C7 | C9 | 0.7° | 0.7° |
| C6 | C7 | CL8 | C9 | 178.5° | 178.5° |
| C6 | C7 | C9 | C10 | 179.6° | 179.6° |
| C6 | C7 | C9 | C14 | 0.5° | 0.5° |
| CL8 | C7 | C9 | C10 | 1.1° | 1.1° |
| CL8 | C7 | C9 | C14 | 178.0° | 178.0° |
| CL8 | C7 | C6 | H6 | 0.8° | 0.8° |
| C7 | C9 | C10 | C14 | 179.1° | 179.1° |
| C7 | C9 | C10 | C11 | 179.7° | 179.7° |
| C7 | C9 | C14 | C13 | 179.6° | 179.6° |
| C9 | C7 | C6 | H6 | 179.4° | 179.4° |
| C7 | C9 | C10 | H10 | 0.3° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.3° | 1.3° |
| C10 | C9 | C14 | C13 | 0.5° | 0.5° |
| C9 | C10 | C11 | H11 | 178.7° | 178.7° |
| C14 | C9 | C10 | C11 | 0.6° | 0.6° |
| C9 | C14 | C13 | C12 | 1.0° | 1.0° |
| C14 | C9 | C10 | H10 | 179.4° | 179.4° |
| C9 | C14 | C13 | H13 | 179.0° | 179.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.9° | 1.9° |
| C10 | C11 | C12 | S15 | 177.5° | 177.5° |
| C11 | C12 | C13 | S15 | 179.4° | 179.4° |
| C11 | C12 | C13 | C14 | 1.7° | 1.7° |
| C11 | C12 | S15 | O16 | 170.5° | 170.5° |
| C11 | C12 | S15 | O17 | 40.9° | 40.9° |
| C11 | C12 | S15 | N18 | 73.9° | 73.9° |
| C12 | C11 | C10 | H10 | 178.7° | 178.7° |
| C11 | C12 | C13 | H13 | 178.2° | 178.2° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | S15 | O16 | 9.0° | 9.0° |
| C13 | C12 | S15 | O17 | 138.6° | 138.6° |
| C13 | C12 | S15 | N18 | 106.7° | 106.7° |
| C13 | C12 | C11 | H11 | 178.1° | 178.1° |
| S15 | C12 | C13 | C14 | 177.7° | 177.7° |
| C12 | S15 | O16 | O17 | 115.1° | 115.1° |
| C12 | S15 | O16 | N18 | 113.9° | 113.9° |
| C12 | S15 | O17 | N18 | 109.5° | 109.5° |
| C12 | S15 | N18 | C19 | 89.2° | 89.2° |
| C12 | S15 | N18 | C22 | 88.5° | 88.5° |
| S15 | C12 | C11 | H11 | 2.5° | 2.5° |
| S15 | C12 | C13 | H13 | 2.3° | 2.3° |
| O16 | S15 | O17 | N18 | 129.5° | 129.5° |
| O16 | S15 | N18 | C19 | 153.0° | 153.0° |
| O16 | S15 | N18 | C22 | 29.2° | 29.2° |
| O17 | S15 | N18 | C19 | 16.0° | 16.0° |
| O17 | S15 | N18 | C22 | 166.3° | 166.3° |
| S15 | N18 | C19 | C22 | 178.1° | 178.1° |
| S15 | N18 | C19 | C20 | 149.0° | 149.0° |
| S15 | N18 | C22 | C21 | 165.7° | 165.7° |
| S15 | N18 | C22 | C24 | 74.3° | 74.3° |
| S15 | N18 | C19 | H191 | 91.0° | 91.0° |
| S15 | N18 | C19 | H192 | 27.2° | 27.2° |
| S15 | N18 | C22 | H22 | 45.8° | 45.8° |
| N18 | C19 | C20 | H191 | 120.0° | 120.0° |
| N18 | C19 | C20 | H192 | 121.8° | 121.8° |
| N18 | C19 | C20 | C21 | 35.0° | 35.0° |
| C19 | N18 | C22 | C21 | 12.5° | 12.5° |
| C19 | N18 | C22 | C24 | 107.5° | 107.5° |
| N18 | C19 | H191 | H192 | 122.0° | 122.0° |
| C19 | N18 | C22 | H22 | 132.4° | 132.4° |
| N18 | C19 | C20 | H201 | 155.0° | 155.0° |
| N18 | C19 | C20 | H202 | 86.9° | 86.9° |
| C22 | N18 | C19 | C20 | 29.1° | 29.1° |
| N18 | C22 | C21 | C20 | 9.3° | 9.3° |
| N18 | C22 | C21 | C24 | 121.4° | 121.4° |
| N18 | C22 | C21 | H22 | 118.4° | 118.4° |
| N18 | C22 | C24 | H22 | 118.5° | 118.5° |
| N18 | C22 | C24 | O25 | 35.3° | 35.3° |
| N18 | C22 | C24 | O26 | 144.6° | 144.6° |
| C22 | N18 | C19 | H191 | 90.9° | 90.9° |
| C22 | N18 | C19 | H192 | 150.9° | 150.9° |
| N18 | C22 | C21 | H211 | 110.7° | 110.7° |
| N18 | C22 | C21 | H212 | 132.0° | 132.0° |
| C19 | C20 | C21 | H201 | 120.0° | 120.0° |
| C19 | C20 | C21 | H202 | 121.9° | 121.9° |
| C19 | C20 | C21 | C22 | 26.3° | 26.3° |
| C20 | C19 | H191 | H192 | 121.9° | 121.9° |
| C19 | C20 | H201 | H202 | 122.0° | 122.0° |
| C19 | C20 | C21 | H211 | 93.7° | 93.7° |
| C19 | C20 | C21 | H212 | 149.0° | 149.0° |
| C20 | C21 | C22 | H211 | 120.0° | 120.0° |
| C20 | C21 | C22 | H212 | 122.7° | 122.7° |
| C20 | C21 | C22 | C24 | 130.7° | 130.7° |
| C21 | C20 | C19 | H191 | 85.0° | 85.0° |
| C21 | C20 | C19 | H192 | 156.8° | 156.8° |
| C20 | C21 | C22 | H22 | 109.1° | 109.1° |
| C21 | C20 | H201 | H202 | 122.0° | 122.0° |
| C20 | C21 | H211 | H212 | 123.1° | 123.1° |
| C21 | C22 | C24 | H22 | 120.0° | 120.0° |
| C21 | C22 | C24 | O25 | 86.2° | 86.2° |
| C21 | C22 | C24 | O26 | 93.8° | 93.8° |
| C22 | C21 | C20 | H201 | 146.3° | 146.3° |
| C22 | C21 | C20 | H202 | 95.6° | 95.6° |
| C22 | C21 | H211 | H212 | 123.1° | 123.1° |
| C22 | C24 | O25 | O26 | 179.9° | 179.9° |
| C24 | C22 | C21 | H211 | 10.8° | 10.8° |
| C24 | C22 | C21 | H212 | 106.6° | 106.6° |
| C22 | C24 | O26 | H26 | 179.9° | 179.9° |
| O25 | C24 | C22 | H22 | 153.8° | 153.8° |
| O25 | C24 | O26 | H26 | 0.0° | 0.0° |
| O26 | C24 | C22 | H22 | 26.2° | 26.2° |
| H10 | C10 | C11 | H11 | 1.3° | 1.3° |
| H191 | C19 | C20 | H201 | 35.0° | 35.0° |
| H191 | C19 | C20 | H202 | 153.1° | 153.1° |
| H192 | C19 | C20 | H201 | 83.2° | 83.2° |
| H192 | C19 | C20 | H202 | 34.9° | 34.9° |
| H22 | C22 | C21 | H211 | 130.9° | 130.9° |
| H22 | C22 | C21 | H212 | 13.6° | 13.6° |
| H201 | C20 | C21 | H211 | 26.3° | 26.3° |
| H201 | C20 | C21 | H212 | 91.0° | 91.0° |
| H202 | C20 | C21 | H211 | 144.4° | 144.4° |
| H202 | C20 | C21 | H212 | 27.1° | 27.1° |
