QXG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | C04 | doub | 1.32Å | 1.39Å | Aromatic |
| N03 | C02 | sing | 1.33Å | 1.36Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.37Å | Aromatic |
| N01 | C02 | sing | 1.38Å | 1.41Å | |
| C02 | C07 | doub | 1.41Å | 1.44Å | Aromatic |
| N05 | C06 | doub | 1.33Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.41Å | 1.44Å | Aromatic |
| C07 | N08 | sing | 1.35Å | 1.40Å | Aromatic |
| C06 | N10 | sing | 1.37Å | 1.41Å | Aromatic |
| N08 | C09 | doub | 1.30Å | 1.36Å | Aromatic |
| N10 | C11 | sing | 1.47Å | 1.42Å | |
| N10 | C09 | sing | 1.36Å | 1.42Å | Aromatic |
| C11 | O12 | sing | 1.45Å | 1.50Å | |
| C11 | C32 | sing | 1.54Å | 1.55Å | |
| N29 | C28 | sing | 1.39Å | 1.40Å | |
| O33 | C32 | sing | 1.43Å | 1.44Å | |
| O12 | C13 | sing | 1.44Å | 1.39Å | |
| C32 | C30 | sing | 1.55Å | 1.56Å | |
| O21 | C20 | doub | 1.22Å | 1.16Å | |
| O27 | C26 | sing | 1.36Å | 1.33Å | |
| C13 | C30 | sing | 1.54Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C28 | C26 | doub | 1.39Å | 1.46Å | Aromatic |
| C28 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C30 | O31 | sing | 1.43Å | 1.41Å | |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| N15 | C14 | sing | 1.46Å | 1.42Å | |
| N15 | S16 | sing | 1.66Å | 1.64Å | |
| C20 | C22 | sing | 1.47Å | 1.53Å | |
| C20 | N19 | sing | 1.35Å | 1.42Å | |
| O17 | S16 | doub | 1.42Å | 1.43Å | |
| C22 | C23 | doub | 1.40Å | 1.42Å | Aromatic |
| S16 | N19 | sing | 1.66Å | 1.60Å | |
| S16 | O18 | doub | 1.42Å | 1.44Å | |
| C25 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C09 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C32 | H11 | sing | 1.09Å | 1.10Å | |
| N01 | H12 | sing | 0.97Å | 1.00Å | |
| N01 | H13 | sing | 0.97Å | 1.00Å | |
| N15 | H14 | sing | 0.97Å | 1.00Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å | |
| N29 | H16 | sing | 0.97Å | 1.00Å | |
| N29 | H17 | sing | 0.97Å | 1.00Å | |
| O27 | H18 | sing | 0.97Å | 0.95Å | |
| O31 | H19 | sing | 0.97Å | 0.95Å | |
| O33 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | N03 | C02 | 119.6° | 121.2° |
| N03 | C04 | N05 | 127.2° | 122.5° |
| N03 | C04 | H1 | 116.4° | 118.8° |
| N03 | C02 | N01 | 118.6° | 120.8° |
| N03 | C02 | C07 | 119.0° | 118.5° |
| C04 | N05 | C06 | 112.1° | 120.6° |
| N05 | C04 | H1 | 116.4° | 118.8° |
| N01 | C02 | C07 | 122.4° | 120.8° |
| C02 | N01 | H12 | 109.5° | 120.0° |
| C02 | N01 | H13 | 109.4° | 120.0° |
| C02 | C07 | C06 | 115.9° | 118.2° |
| C02 | C07 | N08 | 134.4° | 134.7° |
| N05 | C06 | C07 | 126.2° | 119.1° |
| N05 | C06 | N10 | 128.3° | 134.9° |
| C06 | C07 | N08 | 109.7° | 107.1° |
| C07 | C06 | N10 | 105.5° | 106.0° |
| C07 | N08 | C09 | 106.8° | 109.4° |
| C06 | N10 | C11 | 123.7° | 126.3° |
| C06 | N10 | C09 | 107.4° | 107.5° |
| N08 | C09 | N10 | 110.6° | 109.9° |
| N08 | C09 | H2 | 124.7° | 125.0° |
| C11 | N10 | C09 | 128.9° | 126.2° |
| N10 | C11 | O12 | 103.5° | 110.4° |
| N10 | C11 | C32 | 111.2° | 110.4° |
| N10 | C11 | H3 | 112.9° | 110.3° |
| N10 | C09 | H2 | 124.7° | 125.0° |
| O12 | C11 | C32 | 106.3° | 104.8° |
| C11 | O12 | C13 | 107.5° | 105.2° |
| O12 | C11 | H3 | 111.6° | 110.3° |
| C11 | C32 | O33 | 105.7° | 110.5° |
| C11 | C32 | C30 | 101.7° | 104.1° |
| C32 | C11 | H3 | 110.9° | 110.5° |
| C11 | C32 | H11 | 113.5° | 110.6° |
| N29 | C28 | C26 | 119.5° | 120.2° |
| N29 | C28 | C22 | 123.6° | 120.2° |
| C28 | N29 | H16 | 109.5° | 120.0° |
| C28 | N29 | H17 | 109.4° | 120.0° |
| O33 | C32 | C30 | 106.0° | 110.5° |
| O33 | C32 | H11 | 115.3° | 110.5° |
| C32 | O33 | H20 | 109.5° | 114.0° |
| O12 | C13 | C30 | 105.8° | 104.8° |
| O12 | C13 | C14 | 106.4° | 110.4° |
| O12 | C13 | H4 | 111.9° | 110.5° |
| C32 | C30 | C13 | 99.5° | 104.0° |
| C32 | C30 | O31 | 111.2° | 110.5° |
| C32 | C30 | H10 | 109.9° | 110.6° |
| C30 | C32 | H11 | 113.4° | 110.5° |
| O21 | C20 | C22 | 125.6° | 120.0° |
| O21 | C20 | N19 | 120.5° | 120.0° |
| O27 | C26 | C28 | 119.7° | 120.0° |
| O27 | C26 | C25 | 119.5° | 120.0° |
| C26 | O27 | H18 | 109.5° | 114.0° |
| C30 | C13 | C14 | 113.2° | 110.4° |
| C13 | C30 | O31 | 113.5° | 110.6° |
| C30 | C13 | H4 | 109.6° | 110.4° |
| C13 | C30 | H10 | 110.0° | 110.5° |
| C13 | C14 | N15 | 114.5° | 109.5° |
| C14 | C13 | H4 | 109.8° | 110.3° |
| C13 | C14 | H5 | 108.2° | 109.5° |
| C13 | C14 | H6 | 108.2° | 109.4° |
| C26 | C28 | C22 | 116.9° | 119.6° |
| C28 | C26 | C25 | 120.8° | 120.0° |
| C28 | C22 | C20 | 120.1° | 120.2° |
| C28 | C22 | C23 | 121.7° | 119.7° |
| O31 | C30 | H10 | 112.1° | 110.4° |
| C30 | O31 | H19 | 109.5° | 114.1° |
| C26 | C25 | C24 | 121.4° | 120.4° |
| C26 | C25 | H9 | 119.3° | 119.8° |
| C14 | N15 | S16 | 124.2° | 120.0° |
| N15 | C14 | H5 | 108.2° | 109.5° |
| N15 | C14 | H6 | 108.2° | 109.5° |
| C14 | N15 | H14 | 105.7° | 119.9° |
| N15 | S16 | O17 | 109.3° | 106.4° |
| N15 | S16 | N19 | 110.3° | 107.2° |
| N15 | S16 | O18 | 106.9° | 106.4° |
| S16 | N15 | H14 | 105.7° | 120.1° |
| C22 | C20 | N19 | 113.9° | 120.0° |
| C20 | C22 | C23 | 118.2° | 120.2° |
| C20 | N19 | S16 | 123.9° | 120.0° |
| C20 | N19 | H15 | 118.1° | 120.0° |
| O17 | S16 | N19 | 109.0° | 106.4° |
| O17 | S16 | O18 | 111.6° | 123.2° |
| C22 | C23 | C24 | 120.9° | 120.0° |
| C22 | C23 | H7 | 119.6° | 120.0° |
| N19 | S16 | O18 | 109.7° | 106.4° |
| S16 | N19 | H15 | 118.1° | 120.0° |
| C25 | C24 | C23 | 118.3° | 120.4° |
| C25 | C24 | H8 | 120.9° | 119.8° |
| C24 | C25 | H9 | 119.3° | 119.8° |
| C24 | C23 | H7 | 119.5° | 120.0° |
| C23 | C24 | H8 | 120.8° | 119.9° |
| H5 | C14 | H6 | 109.5° | 109.4° |
| H12 | N01 | H13 | 109.5° | 120.0° |
| H16 | N29 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C04 | N05 | H1 | 180.0° | 180.0° |
| C04 | N03 | C02 | N01 | 179.3° | 179.9° |
| C04 | N03 | C02 | C07 | 0.3° | 0.0° |
| N03 | C04 | N05 | C06 | 0.0° | 0.0° |
| C02 | N03 | C04 | N05 | 0.4° | 0.0° |
| N03 | C02 | N01 | C07 | 178.9° | 179.9° |
| N03 | C02 | C07 | C06 | 1.2° | 0.0° |
| N03 | C02 | C07 | N08 | 179.9° | 180.0° |
| C02 | N03 | C04 | H1 | 179.6° | 180.0° |
| N03 | C02 | N01 | H12 | 0.0° | 180.0° |
| N03 | C02 | N01 | H13 | 120.0° | 0.1° |
| C04 | N05 | C06 | C07 | 1.1° | 0.0° |
| C04 | N05 | C06 | N10 | 178.8° | 180.0° |
| N01 | C02 | C07 | C06 | 179.9° | 179.9° |
| N01 | C02 | C07 | N08 | 1.2° | 0.0° |
| C02 | N01 | H12 | H13 | 120.0° | 179.9° |
| C02 | C07 | C06 | N05 | 1.7° | 0.0° |
| C02 | C07 | C06 | N08 | 179.0° | 180.0° |
| C02 | C07 | C06 | N10 | 179.9° | 180.0° |
| C02 | C07 | N08 | C09 | 179.5° | 179.7° |
| C07 | C02 | N01 | H12 | 178.9° | 0.1° |
| C07 | C02 | N01 | H13 | 61.1° | 180.0° |
| N05 | C06 | C07 | N10 | 178.2° | 180.0° |
| N05 | C06 | C07 | N08 | 179.3° | 179.9° |
| N05 | C06 | N10 | C11 | 1.8° | 0.0° |
| N05 | C06 | N10 | C09 | 179.2° | 179.8° |
| C06 | N05 | C04 | H1 | 180.0° | 180.0° |
| C06 | C07 | N08 | C09 | 0.8° | 0.3° |
| C07 | C06 | N10 | C11 | 179.9° | 180.0° |
| C07 | C06 | N10 | C09 | 1.0° | 0.3° |
| N08 | C07 | C06 | N10 | 1.2° | 0.0° |
| C07 | N08 | C09 | N10 | 0.1° | 0.5° |
| C07 | N08 | C09 | H2 | 179.9° | 179.7° |
| C06 | N10 | C09 | N08 | 0.6° | 0.5° |
| C06 | N10 | C11 | C09 | 178.8° | 179.7° |
| C06 | N10 | C11 | O12 | 166.1° | 156.2° |
| C06 | N10 | C11 | C32 | 80.1° | 88.5° |
| C06 | N10 | C09 | H2 | 179.4° | 179.7° |
| C06 | N10 | C11 | H3 | 45.2° | 34.0° |
| N08 | C09 | N10 | C11 | 179.6° | 179.8° |
| N08 | C09 | N10 | H2 | 180.0° | 179.8° |
| N10 | C11 | O12 | C32 | 117.2° | 118.8° |
| N10 | C11 | O12 | H3 | 121.7° | 122.2° |
| N10 | C11 | C32 | H3 | 126.5° | 122.3° |
| N10 | C11 | C32 | O33 | 156.5° | 98.5° |
| N10 | C11 | O12 | C13 | 125.7° | 159.4° |
| N10 | C11 | C32 | C30 | 93.0° | 142.8° |
| C11 | N10 | C09 | H2 | 0.4° | 0.1° |
| N10 | C11 | C32 | H11 | 29.2° | 24.1° |
| C09 | N10 | C11 | O12 | 12.8° | 23.5° |
| C09 | N10 | C11 | C32 | 101.0° | 91.8° |
| C09 | N10 | C11 | H3 | 133.6° | 145.7° |
| O12 | C11 | C32 | H3 | 121.6° | 118.9° |
| O12 | C11 | C32 | O33 | 91.5° | 142.6° |
| O12 | C11 | C32 | C30 | 19.0° | 24.0° |
| C11 | O12 | C13 | C30 | 33.3° | 40.5° |
| C11 | O12 | C13 | C14 | 154.0° | 159.4° |
| C11 | O12 | C13 | H4 | 86.0° | 78.4° |
| O12 | C11 | C32 | H11 | 141.1° | 94.7° |
| C11 | C32 | O33 | C30 | 107.5° | 114.7° |
| C11 | C32 | O33 | H11 | 126.3° | 122.7° |
| C32 | C11 | O12 | C13 | 8.5° | 40.5° |
| C11 | C32 | C30 | H11 | 122.2° | 118.7° |
| C11 | C32 | C30 | C13 | 36.4° | 0.0° |
| C11 | C32 | C30 | O31 | 156.3° | 118.7° |
| C11 | C32 | C30 | H10 | 79.0° | 118.7° |
| C11 | C32 | O33 | H20 | 180.0° | 180.0° |
| N29 | C28 | C26 | O27 | 0.4° | 0.3° |
| N29 | C28 | C26 | C22 | 179.3° | 179.5° |
| N29 | C28 | C26 | C25 | 178.9° | 180.0° |
| N29 | C28 | C22 | C20 | 0.5° | 0.3° |
| N29 | C28 | C22 | C23 | 179.4° | 180.0° |
| C28 | N29 | H16 | H17 | 120.0° | 180.0° |
| O33 | C32 | C30 | H11 | 127.4° | 122.6° |
| O33 | C32 | C30 | C13 | 73.9° | 118.7° |
| O33 | C32 | C30 | O31 | 46.0° | 0.0° |
| O33 | C32 | C11 | H3 | 30.0° | 23.8° |
| O33 | C32 | C30 | H10 | 170.6° | 122.6° |
| O12 | C13 | C30 | C32 | 44.3° | 24.0° |
| O12 | C13 | C30 | C14 | 116.1° | 118.9° |
| O12 | C13 | C30 | H4 | 120.9° | 118.9° |
| O12 | C13 | C14 | H4 | 121.3° | 122.3° |
| O12 | C13 | C30 | O31 | 162.5° | 142.7° |
| O12 | C13 | C14 | N15 | 48.2° | 69.6° |
| C13 | O12 | C11 | H3 | 112.6° | 78.5° |
| O12 | C13 | C14 | H5 | 169.0° | 170.3° |
| O12 | C13 | C14 | H6 | 72.5° | 50.5° |
| O12 | C13 | C30 | H10 | 71.0° | 94.8° |
| C32 | C30 | C13 | O31 | 118.2° | 118.7° |
| C32 | C30 | C13 | H10 | 115.3° | 118.8° |
| C32 | C30 | C13 | C14 | 160.4° | 142.8° |
| C32 | C30 | O31 | H10 | 123.4° | 122.7° |
| C30 | C32 | C11 | H3 | 140.5° | 94.9° |
| C32 | C30 | C13 | H4 | 76.6° | 95.0° |
| C32 | C30 | O31 | H19 | 180.0° | 65.3° |
| C30 | C32 | O33 | H20 | 72.5° | 65.3° |
| O21 | C20 | C22 | C28 | 7.0° | 6.2° |
| O21 | C20 | C22 | N19 | 178.6° | 180.0° |
| O21 | C20 | C22 | C23 | 174.1° | 174.1° |
| O21 | C20 | N19 | S16 | 1.6° | 0.0° |
| O21 | C20 | N19 | H15 | 178.4° | 180.0° |
| O27 | C26 | C28 | C25 | 178.5° | 179.7° |
| O27 | C26 | C28 | C22 | 179.7° | 179.8° |
| O27 | C26 | C25 | C24 | 179.4° | 180.0° |
| O27 | C26 | C25 | H9 | 0.6° | 0.1° |
| C30 | C13 | C14 | H4 | 122.9° | 122.2° |
| C13 | C30 | O31 | H10 | 125.4° | 122.6° |
| C30 | C13 | C14 | N15 | 164.0° | 175.0° |
| C30 | C13 | C14 | H5 | 75.3° | 54.9° |
| C30 | C13 | C14 | H6 | 43.3° | 65.0° |
| C13 | C30 | C32 | H11 | 158.6° | 118.7° |
| C13 | C30 | O31 | H19 | 68.8° | 179.9° |
| C14 | C13 | C30 | O31 | 81.4° | 98.5° |
| C13 | C14 | N15 | H5 | 120.7° | 120.1° |
| C13 | C14 | N15 | H6 | 120.7° | 120.0° |
| C13 | C14 | N15 | S16 | 174.7° | 165.0° |
| C13 | C14 | H5 | H6 | 117.7° | 119.9° |
| C14 | C13 | C30 | H10 | 45.1° | 24.1° |
| C13 | C14 | N15 | H14 | 63.3° | 15.0° |
| C26 | C28 | C22 | C20 | 179.8° | 179.8° |
| C26 | C28 | C22 | C23 | 1.4° | 0.6° |
| C28 | C26 | C25 | C24 | 2.0° | 0.3° |
| C28 | C26 | C25 | H9 | 178.0° | 179.8° |
| C26 | C28 | N29 | H16 | 180.0° | 5.4° |
| C26 | C28 | N29 | H17 | 60.0° | 174.6° |
| C28 | C26 | O27 | H18 | 180.0° | 89.7° |
| C22 | C28 | C26 | C25 | 1.7° | 0.6° |
| C28 | C22 | C20 | C23 | 178.9° | 179.7° |
| C28 | C22 | C20 | N19 | 174.4° | 173.8° |
| C28 | C22 | C23 | C24 | 1.3° | 0.3° |
| C28 | C22 | C23 | H7 | 178.8° | 179.7° |
| C22 | C28 | N29 | H16 | 0.7° | 175.1° |
| C22 | C28 | N29 | H17 | 120.7° | 4.9° |
| O31 | C30 | C13 | H4 | 41.6° | 23.7° |
| O31 | C30 | C32 | H11 | 81.5° | 122.6° |
| C26 | C25 | C24 | H9 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 1.8° | 0.0° |
| C26 | C25 | C24 | H8 | 178.2° | 179.9° |
| C25 | C26 | O27 | H18 | 1.5° | 89.9° |
| C14 | N15 | S16 | H14 | 122.0° | 180.0° |
| C14 | N15 | S16 | O17 | 169.3° | 178.6° |
| C14 | N15 | S16 | N19 | 70.9° | 65.0° |
| C14 | N15 | S16 | O18 | 48.4° | 48.5° |
| N15 | C14 | C13 | H4 | 73.1° | 52.8° |
| N15 | C14 | H5 | H6 | 117.7° | 120.0° |
| N15 | S16 | N19 | C20 | 48.7° | 65.0° |
| N15 | S16 | O17 | N19 | 120.6° | 114.1° |
| N15 | S16 | O17 | O18 | 118.0° | 123.0° |
| N15 | S16 | N19 | O18 | 117.5° | 113.6° |
| S16 | N15 | C14 | H5 | 53.9° | 44.9° |
| S16 | N15 | C14 | H6 | 64.6° | 75.0° |
| N15 | S16 | N19 | H15 | 131.3° | 115.0° |
| C22 | C20 | N19 | S16 | 179.7° | 180.0° |
| C20 | C22 | C23 | C24 | 179.9° | 180.0° |
| C20 | C22 | C23 | H7 | 0.1° | 0.1° |
| C22 | C20 | N19 | H15 | 0.3° | 0.0° |
| C20 | N19 | S16 | O17 | 71.2° | 48.5° |
| N19 | C20 | C22 | C23 | 4.5° | 5.9° |
| C20 | N19 | S16 | H15 | 180.0° | 180.0° |
| C20 | N19 | S16 | O18 | 166.2° | 178.6° |
| O17 | S16 | N19 | O18 | 122.6° | 132.9° |
| O17 | S16 | N15 | H14 | 68.7° | 1.4° |
| O17 | S16 | N19 | H15 | 108.7° | 131.4° |
| C22 | C23 | C24 | C25 | 1.4° | 0.0° |
| C22 | C23 | C24 | H7 | 180.0° | 180.0° |
| C22 | C23 | C24 | H8 | 178.6° | 179.9° |
| N19 | S16 | N15 | H14 | 51.1° | 114.9° |
| O18 | S16 | N15 | H14 | 170.4° | 131.5° |
| O18 | S16 | N19 | H15 | 13.8° | 1.5° |
| C25 | C24 | C23 | H8 | 180.0° | 180.0° |
| C25 | C24 | C23 | H7 | 178.6° | 180.0° |
| C23 | C24 | C25 | H9 | 178.2° | 179.9° |
| H3 | C11 | C32 | H11 | 97.3° | 146.4° |
| H4 | C13 | C14 | H5 | 47.6° | 67.4° |
| H4 | C13 | C14 | H6 | 166.2° | 172.8° |
| H4 | C13 | C30 | H10 | 168.1° | 146.3° |
| H5 | C14 | N15 | H14 | 175.9° | 135.1° |
| H6 | C14 | N15 | H14 | 57.4° | 105.0° |
| H7 | C23 | C24 | H8 | 1.4° | 0.0° |
| H8 | C24 | C25 | H9 | 1.8° | 0.0° |
| H10 | C30 | C32 | H11 | 43.2° | 0.0° |
| H10 | C30 | O31 | H19 | 56.6° | 57.4° |
| H11 | C32 | O33 | H20 | 53.7° | 57.3° |
