Q5G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.43Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | O10 | sing | 1.36Å | 1.49Å | |
| C05 | N07 | sing | 1.41Å | 1.47Å | |
| O15 | C14 | doub | 1.21Å | 1.22Å | |
| O10 | C09 | sing | 1.43Å | 1.46Å | |
| N07 | C14 | sing | 1.35Å | 1.49Å | |
| N07 | C08 | sing | 1.47Å | 1.42Å | |
| C14 | C16 | sing | 1.51Å | 1.54Å | |
| C09 | C08 | sing | 1.54Å | 1.53Å | |
| C09 | C11 | sing | 1.51Å | 1.54Å | |
| O12 | C11 | doub | 1.21Å | 1.20Å | |
| C16 | S17 | sing | 1.81Å | 1.84Å | |
| C11 | N13 | sing | 1.35Å | 1.46Å | |
| C18 | S17 | sing | 1.81Å | 1.83Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C20 | O21 | doub | 1.21Å | 1.26Å | |
| C20 | O22 | sing | 1.34Å | 1.26Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| O22 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.2° | 120.3° |
| C02 | C01 | C06 | 118.8° | 120.1° |
| C02 | C01 | H1 | 120.6° | 120.0° |
| C01 | C02 | H2 | 119.4° | 119.9° |
| C02 | C03 | C04 | 120.1° | 120.0° |
| C03 | C02 | H2 | 119.4° | 119.8° |
| C02 | C03 | H3 | 120.0° | 120.0° |
| C01 | C06 | C05 | 121.2° | 119.9° |
| C06 | C01 | H1 | 120.6° | 120.0° |
| C01 | C06 | H4 | 119.4° | 120.0° |
| C03 | C04 | C05 | 119.3° | 119.6° |
| C03 | C04 | O10 | 122.8° | 119.7° |
| C04 | C03 | H3 | 119.9° | 120.0° |
| C06 | C05 | C04 | 119.5° | 120.2° |
| C06 | C05 | N07 | 121.8° | 120.1° |
| C05 | C06 | H4 | 119.4° | 120.1° |
| C05 | C04 | O10 | 117.9° | 120.8° |
| C04 | C05 | N07 | 118.8° | 119.8° |
| C04 | O10 | C09 | 112.3° | 117.8° |
| C05 | N07 | C14 | 117.3° | 121.2° |
| C05 | N07 | C08 | 120.5° | 117.7° |
| O15 | C14 | N07 | 121.4° | 120.0° |
| O15 | C14 | C16 | 120.3° | 120.0° |
| O10 | C09 | C08 | 114.7° | 108.8° |
| O10 | C09 | C11 | 104.9° | 109.6° |
| O10 | C09 | H7 | 106.8° | 109.7° |
| C14 | N07 | C08 | 122.3° | 121.1° |
| N07 | C14 | C16 | 118.3° | 120.0° |
| N07 | C08 | C09 | 115.1° | 107.6° |
| N07 | C08 | H5 | 108.1° | 109.8° |
| N07 | C08 | H6 | 108.0° | 109.8° |
| C14 | C16 | S17 | 102.7° | 109.5° |
| C14 | C16 | H10 | 111.1° | 109.5° |
| C14 | C16 | H11 | 111.1° | 109.5° |
| C08 | C09 | C11 | 117.9° | 109.6° |
| C09 | C08 | H5 | 108.0° | 109.8° |
| C09 | C08 | H6 | 108.0° | 109.9° |
| C08 | C09 | H7 | 105.9° | 109.6° |
| C09 | C11 | O12 | 116.9° | 120.0° |
| C09 | C11 | N13 | 122.6° | 120.0° |
| C11 | C09 | H7 | 105.9° | 109.6° |
| O12 | C11 | N13 | 120.5° | 120.0° |
| C16 | S17 | C18 | 109.5° | 103.0° |
| S17 | C16 | H10 | 111.1° | 109.4° |
| S17 | C16 | H11 | 111.1° | 109.5° |
| C11 | N13 | H8 | 120.0° | 120.0° |
| C11 | N13 | H9 | 120.0° | 120.0° |
| S17 | C18 | C19 | 111.7° | 109.5° |
| S17 | C18 | H12 | 108.9° | 109.5° |
| S17 | C18 | H13 | 108.9° | 109.4° |
| C18 | C19 | C20 | 116.3° | 109.5° |
| C19 | C18 | H12 | 108.9° | 109.5° |
| C19 | C18 | H13 | 108.9° | 109.5° |
| C18 | C19 | H14 | 107.7° | 109.5° |
| C18 | C19 | H15 | 107.7° | 109.5° |
| C19 | C20 | O21 | 121.7° | 120.0° |
| C19 | C20 | O22 | 119.8° | 120.0° |
| C20 | C19 | H14 | 107.8° | 109.4° |
| C20 | C19 | H15 | 107.7° | 109.5° |
| O21 | C20 | O22 | 118.5° | 120.0° |
| C20 | O22 | H16 | 109.5° | 117.0° |
| H5 | C08 | H6 | 109.5° | 109.8° |
| H8 | N13 | H9 | 120.0° | 120.0° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H2 | 180.0° | 179.9° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C02 | C01 | C06 | C05 | 0.6° | 0.0° |
| C01 | C02 | C03 | H3 | 179.8° | 180.0° |
| C02 | C01 | C06 | H4 | 179.4° | 179.7° |
| C03 | C02 | C01 | C06 | 0.2° | 0.0° |
| C02 | C03 | C04 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.2° |
| C02 | C03 | C04 | O10 | 179.5° | 179.6° |
| C03 | C02 | C01 | H1 | 179.8° | 179.7° |
| C01 | C06 | C05 | H4 | 180.0° | 179.8° |
| C01 | C06 | C05 | C04 | 0.6° | 0.1° |
| C01 | C06 | C05 | N07 | 179.1° | 179.8° |
| C06 | C01 | C02 | H2 | 179.8° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.2° |
| C03 | C04 | C05 | O10 | 179.6° | 179.7° |
| C03 | C04 | C05 | N07 | 179.5° | 179.7° |
| C03 | C04 | O10 | C09 | 142.5° | 159.9° |
| C04 | C03 | C02 | H2 | 179.9° | 180.0° |
| C06 | C05 | C04 | N07 | 179.7° | 179.9° |
| C06 | C05 | C04 | O10 | 179.9° | 179.5° |
| C06 | C05 | N07 | C14 | 26.2° | 13.8° |
| C06 | C05 | N07 | C08 | 155.7° | 166.2° |
| C05 | C06 | C01 | H1 | 179.4° | 179.7° |
| C05 | C04 | O10 | C09 | 37.1° | 20.4° |
| C04 | C05 | N07 | C14 | 154.1° | 166.2° |
| C04 | C05 | N07 | C08 | 24.1° | 13.9° |
| C05 | C04 | C03 | H3 | 179.9° | 179.9° |
| C04 | C05 | C06 | H4 | 179.4° | 179.6° |
| O10 | C04 | C05 | N07 | 0.1° | 0.5° |
| C04 | O10 | C09 | C08 | 51.0° | 49.5° |
| C04 | O10 | C09 | C11 | 178.1° | 169.3° |
| O10 | C04 | C03 | H3 | 0.5° | 0.4° |
| C04 | O10 | C09 | H7 | 66.0° | 70.4° |
| C05 | N07 | C14 | O15 | 1.1° | 4.2° |
| C05 | N07 | C14 | C08 | 178.1° | 180.0° |
| C05 | N07 | C14 | C16 | 178.3° | 175.8° |
| C05 | N07 | C08 | C09 | 9.3° | 42.0° |
| N07 | C05 | C06 | H4 | 0.9° | 0.4° |
| C05 | N07 | C08 | H5 | 130.1° | 77.5° |
| C05 | N07 | C08 | H6 | 111.5° | 161.6° |
| O15 | C14 | N07 | C16 | 177.2° | 180.0° |
| O15 | C14 | N07 | C08 | 179.2° | 175.8° |
| O15 | C14 | C16 | S17 | 92.3° | 5.0° |
| O15 | C14 | C16 | H10 | 148.8° | 125.0° |
| O15 | C14 | C16 | H11 | 26.7° | 115.0° |
| O10 | C09 | C08 | N07 | 28.5° | 58.1° |
| O10 | C09 | C08 | C11 | 124.2° | 119.8° |
| O10 | C09 | C08 | H7 | 117.5° | 119.9° |
| O10 | C09 | C11 | H7 | 112.7° | 120.4° |
| O10 | C09 | C11 | O12 | 46.4° | 4.3° |
| O10 | C09 | C11 | N13 | 133.3° | 175.7° |
| O10 | C09 | C08 | H5 | 92.4° | 61.3° |
| O10 | C09 | C08 | H6 | 149.3° | 177.7° |
| C14 | N07 | C08 | C09 | 168.8° | 138.1° |
| N07 | C14 | C16 | S17 | 84.9° | 175.0° |
| C14 | N07 | C08 | H5 | 47.9° | 102.5° |
| C14 | N07 | C08 | H6 | 70.4° | 18.4° |
| N07 | C14 | C16 | H10 | 34.0° | 55.0° |
| N07 | C14 | C16 | H11 | 156.1° | 65.0° |
| C08 | N07 | C14 | C16 | 3.6° | 4.3° |
| N07 | C08 | C09 | H5 | 120.9° | 119.5° |
| N07 | C08 | C09 | H6 | 120.8° | 119.6° |
| N07 | C08 | C09 | C11 | 152.7° | 178.0° |
| N07 | C08 | H5 | H6 | 117.4° | 120.9° |
| N07 | C08 | C09 | H7 | 89.1° | 61.8° |
| C14 | C16 | S17 | H10 | 118.9° | 120.0° |
| C14 | C16 | S17 | H11 | 118.9° | 120.0° |
| C14 | C16 | S17 | C18 | 60.4° | 180.0° |
| C14 | C16 | H10 | H11 | 123.1° | 120.1° |
| C08 | C09 | C11 | H7 | 118.3° | 120.2° |
| C08 | C09 | C11 | O12 | 175.4° | 115.0° |
| C08 | C09 | C11 | N13 | 4.3° | 65.0° |
| C09 | C08 | H5 | H6 | 117.4° | 121.0° |
| C09 | C11 | O12 | N13 | 179.7° | 180.0° |
| C11 | C09 | C08 | H5 | 31.8° | 58.5° |
| C11 | C09 | C08 | H6 | 86.5° | 62.4° |
| C09 | C11 | N13 | H8 | 179.7° | 0.0° |
| C09 | C11 | N13 | H9 | 0.3° | 180.0° |
| O12 | C11 | C09 | H7 | 66.3° | 124.7° |
| O12 | C11 | N13 | H8 | 0.0° | 180.0° |
| O12 | C11 | N13 | H9 | 180.0° | 0.1° |
| C16 | S17 | C18 | C19 | 124.4° | 180.0° |
| S17 | C16 | H10 | H11 | 123.1° | 119.9° |
| C16 | S17 | C18 | H12 | 4.1° | 60.0° |
| C16 | S17 | C18 | H13 | 115.3° | 60.0° |
| N13 | C11 | C09 | H7 | 113.9° | 55.3° |
| C11 | N13 | H8 | H9 | 180.0° | 180.0° |
| S17 | C18 | C19 | H12 | 120.3° | 120.0° |
| S17 | C18 | C19 | H13 | 120.3° | 120.0° |
| S17 | C18 | C19 | C20 | 91.2° | 180.0° |
| C18 | S17 | C16 | H10 | 179.3° | 59.9° |
| C18 | S17 | C16 | H11 | 58.5° | 60.0° |
| S17 | C18 | H12 | H13 | 119.0° | 120.0° |
| S17 | C18 | C19 | H14 | 29.8° | 60.1° |
| S17 | C18 | C19 | H15 | 147.8° | 60.0° |
| C18 | C19 | C20 | H14 | 121.0° | 120.0° |
| C18 | C19 | C20 | H15 | 121.0° | 120.0° |
| C18 | C19 | C20 | O21 | 9.6° | 0.1° |
| C18 | C19 | C20 | O22 | 170.5° | 179.7° |
| C19 | C18 | H12 | H13 | 119.0° | 120.0° |
| C18 | C19 | H14 | H15 | 116.9° | 120.1° |
| C19 | C20 | O21 | O22 | 179.9° | 179.7° |
| C20 | C19 | C18 | H12 | 148.4° | 60.0° |
| C20 | C19 | C18 | H13 | 29.1° | 60.0° |
| C20 | C19 | H14 | H15 | 116.9° | 120.0° |
| C19 | C20 | O22 | H16 | 179.9° | 179.7° |
| O21 | C20 | C19 | H14 | 111.3° | 120.1° |
| O21 | C20 | C19 | H15 | 130.6° | 119.9° |
| O21 | C20 | O22 | H16 | 0.0° | 0.0° |
| O22 | C20 | C19 | H14 | 68.5° | 60.3° |
| O22 | C20 | C19 | H15 | 49.5° | 59.7° |
| H1 | C01 | C02 | H2 | 0.2° | 0.4° |
| H1 | C01 | C06 | H4 | 0.6° | 0.0° |
| H2 | C02 | C03 | H3 | 0.2° | 0.1° |
| H5 | C08 | C09 | H7 | 150.1° | 178.8° |
| H6 | C08 | C09 | H7 | 31.8° | 57.8° |
| H12 | C18 | C19 | H14 | 90.6° | 60.0° |
| H12 | C18 | C19 | H15 | 27.5° | 180.0° |
| H13 | C18 | C19 | H14 | 150.1° | 180.0° |
| H13 | C18 | C19 | H15 | 91.9° | 60.0° |
