K5G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C02 | sing | 1.89Å | 1.94Å | |
| C02 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C02 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| O10 | C09 | doub | 1.21Å | 1.23Å | |
| C04 | O05 | sing | 1.36Å | 1.36Å | |
| C04 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| O05 | C06 | sing | 1.43Å | 1.37Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.48Å | |
| C07 | C08 | sing | 1.53Å | 1.50Å | |
| C09 | C08 | sing | 1.51Å | 1.49Å | |
| C09 | N11 | sing | 1.35Å | 1.44Å | |
| C12 | N11 | sing | 1.46Å | 1.15Å | |
| C12 | C16 | sing | 1.50Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.63Å | |
| O17 | C16 | doub | 1.21Å | 1.22Å | |
| C16 | S15 | sing | 1.72Å | 1.68Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| S15 | C14 | sing | 1.82Å | 1.61Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| N11 | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C02 | C03 | 118.3° | 120.0° |
| BR1 | C02 | C20 | 120.9° | 120.0° |
| C03 | C02 | C20 | 120.9° | 120.1° |
| C02 | C03 | C04 | 119.1° | 119.9° |
| C02 | C03 | H1 | 120.5° | 120.0° |
| C02 | C20 | C19 | 119.8° | 120.1° |
| C02 | C20 | H4 | 120.1° | 120.0° |
| C03 | C04 | O05 | 116.5° | 120.1° |
| C03 | C04 | C18 | 121.6° | 120.0° |
| C04 | C03 | H1 | 120.5° | 120.1° |
| C20 | C19 | C18 | 119.9° | 120.1° |
| C20 | C19 | H3 | 120.1° | 120.0° |
| C19 | C20 | H4 | 120.1° | 119.9° |
| O10 | C09 | C08 | 116.9° | 120.0° |
| O10 | C09 | N11 | 121.2° | 120.0° |
| O05 | C04 | C18 | 121.8° | 120.0° |
| C04 | O05 | C06 | 122.4° | 117.0° |
| C04 | C18 | C19 | 118.7° | 119.9° |
| C04 | C18 | H2 | 120.7° | 120.0° |
| O05 | C06 | C07 | 111.7° | 109.5° |
| O05 | C06 | H5 | 108.9° | 109.5° |
| O05 | C06 | H6 | 108.9° | 109.5° |
| C19 | C18 | H2 | 120.6° | 120.1° |
| C18 | C19 | H3 | 120.0° | 120.0° |
| C06 | C07 | C08 | 117.4° | 109.5° |
| C07 | C06 | H5 | 108.9° | 109.4° |
| C07 | C06 | H6 | 108.9° | 109.5° |
| C06 | C07 | H7 | 107.5° | 109.5° |
| C06 | C07 | H15 | 107.5° | 109.5° |
| C07 | C08 | C09 | 116.1° | 109.5° |
| C08 | C07 | H7 | 107.5° | 109.5° |
| C07 | C08 | H8 | 107.8° | 109.5° |
| C08 | C07 | H15 | 107.5° | 109.5° |
| C07 | C08 | H16 | 107.8° | 109.5° |
| C08 | C09 | N11 | 121.9° | 120.0° |
| C09 | C08 | H8 | 107.8° | 109.4° |
| C09 | C08 | H16 | 107.8° | 109.5° |
| C09 | N11 | C12 | 124.2° | 120.0° |
| C09 | N11 | H9 | 117.9° | 120.0° |
| N11 | C12 | C16 | 115.2° | 109.3° |
| N11 | C12 | C13 | 112.3° | 109.3° |
| C12 | N11 | H9 | 117.9° | 120.0° |
| N11 | C12 | H10 | 113.0° | 109.2° |
| C16 | C12 | C13 | 101.7° | 110.7° |
| C12 | C16 | O17 | 120.7° | 125.8° |
| C12 | C16 | S15 | 112.2° | 108.5° |
| C16 | C12 | H10 | 107.7° | 109.2° |
| C12 | C13 | C14 | 105.4° | 106.9° |
| C13 | C12 | H10 | 106.0° | 109.2° |
| C12 | C13 | H11 | 110.5° | 110.0° |
| C12 | C13 | H12 | 110.5° | 109.9° |
| O17 | C16 | S15 | 127.0° | 125.8° |
| C16 | S15 | C14 | 99.2° | 97.7° |
| C13 | C14 | S15 | 108.0° | 104.4° |
| C14 | C13 | H11 | 110.5° | 110.0° |
| C14 | C13 | H12 | 110.5° | 110.0° |
| C13 | C14 | H13 | 109.9° | 110.4° |
| C13 | C14 | H14 | 109.9° | 110.4° |
| S15 | C14 | H13 | 109.8° | 110.5° |
| S15 | C14 | H14 | 109.8° | 110.5° |
| H5 | C06 | H6 | 109.5° | 109.5° |
| H7 | C07 | H15 | 109.5° | 109.5° |
| H8 | C08 | H16 | 109.4° | 109.5° |
| H11 | C13 | H12 | 109.5° | 110.0° |
| H13 | C14 | H14 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C02 | C03 | C20 | 179.2° | 179.7° |
| BR1 | C02 | C03 | C04 | 179.5° | 180.0° |
| BR1 | C02 | C20 | C19 | 179.9° | 179.7° |
| BR1 | C02 | C03 | H1 | 0.5° | 0.0° |
| BR1 | C02 | C20 | H4 | 0.1° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C03 | C02 | C20 | C19 | 0.7° | 0.6° |
| C02 | C03 | C04 | O05 | 179.3° | 180.0° |
| C02 | C03 | C04 | C18 | 0.5° | 0.0° |
| C03 | C02 | C20 | H4 | 179.3° | 179.7° |
| C20 | C02 | C03 | C04 | 0.3° | 0.3° |
| C02 | C20 | C19 | H4 | 180.0° | 179.7° |
| C02 | C20 | C19 | C18 | 0.3° | 0.5° |
| C20 | C02 | C03 | H1 | 179.7° | 179.7° |
| C02 | C20 | C19 | H3 | 179.7° | 179.7° |
| C03 | C04 | O05 | C18 | 178.8° | 180.0° |
| C03 | C04 | O05 | C06 | 175.9° | 180.0° |
| C03 | C04 | C18 | C19 | 0.9° | 0.0° |
| C03 | C04 | C18 | H2 | 179.1° | 179.9° |
| C20 | C19 | C18 | C04 | 0.4° | 0.3° |
| C20 | C19 | C18 | H3 | 180.0° | 179.8° |
| C20 | C19 | C18 | H2 | 179.6° | 179.8° |
| O10 | C09 | C08 | C07 | 58.0° | 0.0° |
| O10 | C09 | C08 | N11 | 178.2° | 180.0° |
| O10 | C09 | N11 | C12 | 0.6° | 0.1° |
| O10 | C09 | C08 | H8 | 179.0° | 120.0° |
| O10 | C09 | N11 | H9 | 179.4° | 180.0° |
| O10 | C09 | C08 | H16 | 63.0° | 120.0° |
| O05 | C04 | C18 | C19 | 179.6° | 180.0° |
| C04 | O05 | C06 | C07 | 174.2° | 180.0° |
| O05 | C04 | C03 | H1 | 0.7° | 0.0° |
| O05 | C04 | C18 | H2 | 0.4° | 0.0° |
| C04 | O05 | C06 | H5 | 53.8° | 60.0° |
| C04 | O05 | C06 | H6 | 65.5° | 60.0° |
| C18 | C04 | O05 | C06 | 5.3° | 0.0° |
| C04 | C18 | C19 | H2 | 180.0° | 179.9° |
| C18 | C04 | C03 | H1 | 179.5° | 180.0° |
| C04 | C18 | C19 | H3 | 179.6° | 180.0° |
| O05 | C06 | C07 | H5 | 120.3° | 120.0° |
| O05 | C06 | C07 | H6 | 120.3° | 120.0° |
| O05 | C06 | C07 | C08 | 62.3° | 180.0° |
| O05 | C06 | H5 | H6 | 119.0° | 120.1° |
| O05 | C06 | C07 | H7 | 58.8° | 60.0° |
| O05 | C06 | C07 | H15 | 176.5° | 60.0° |
| C18 | C19 | C20 | H4 | 179.7° | 179.8° |
| C06 | C07 | C08 | H7 | 121.1° | 120.0° |
| C06 | C07 | C08 | H15 | 121.1° | 120.0° |
| C06 | C07 | C08 | C09 | 177.8° | 180.0° |
| C07 | C06 | H5 | H6 | 119.0° | 119.9° |
| C06 | C07 | H7 | H15 | 116.4° | 120.0° |
| C06 | C07 | C08 | H8 | 56.8° | 60.0° |
| C06 | C07 | C08 | H16 | 61.2° | 60.0° |
| C07 | C08 | C09 | H8 | 121.0° | 120.0° |
| C07 | C08 | C09 | H16 | 121.0° | 120.1° |
| C07 | C08 | C09 | N11 | 120.2° | 180.0° |
| C08 | C07 | C06 | H5 | 177.3° | 60.0° |
| C08 | C07 | C06 | H6 | 58.0° | 59.9° |
| C08 | C07 | H7 | H15 | 116.4° | 120.0° |
| C07 | C08 | H8 | H16 | 117.0° | 120.1° |
| C08 | C09 | N11 | C12 | 178.7° | 180.0° |
| C09 | C08 | C07 | H7 | 61.1° | 60.0° |
| C09 | C08 | H8 | H16 | 117.0° | 120.0° |
| C08 | C09 | N11 | H9 | 1.3° | 0.0° |
| C09 | C08 | C07 | H15 | 56.6° | 60.0° |
| C09 | N11 | C12 | H9 | 180.0° | 180.0° |
| C09 | N11 | C12 | C16 | 114.3° | 86.4° |
| C09 | N11 | C12 | C13 | 130.0° | 152.4° |
| N11 | C09 | C08 | H8 | 0.8° | 60.0° |
| C09 | N11 | C12 | H10 | 10.1° | 33.0° |
| N11 | C09 | C08 | H16 | 118.8° | 60.0° |
| N11 | C12 | C16 | C13 | 121.7° | 120.4° |
| N11 | C12 | C16 | H10 | 127.1° | 119.4° |
| N11 | C12 | C13 | H10 | 123.8° | 119.4° |
| N11 | C12 | C16 | O17 | 34.7° | 37.8° |
| N11 | C12 | C16 | S15 | 145.8° | 142.1° |
| N11 | C12 | C13 | C14 | 159.9° | 156.4° |
| N11 | C12 | C13 | H11 | 80.7° | 84.2° |
| N11 | C12 | C13 | H12 | 40.6° | 37.1° |
| C16 | C12 | C13 | H10 | 112.5° | 120.3° |
| C12 | C16 | O17 | S15 | 179.4° | 179.9° |
| C16 | C12 | C13 | C14 | 36.3° | 36.1° |
| C12 | C16 | S15 | C14 | 4.3° | 1.2° |
| C16 | C12 | N11 | H9 | 65.7° | 93.6° |
| C16 | C12 | C13 | H11 | 155.6° | 155.5° |
| C16 | C12 | C13 | H12 | 83.1° | 83.3° |
| C13 | C12 | C16 | O17 | 156.4° | 158.1° |
| C13 | C12 | C16 | S15 | 24.1° | 21.8° |
| C12 | C13 | C14 | H11 | 119.3° | 119.4° |
| C12 | C13 | C14 | H12 | 119.4° | 119.3° |
| C12 | C13 | C14 | S15 | 35.3° | 32.8° |
| C13 | C12 | N11 | H9 | 50.1° | 27.6° |
| C12 | C13 | H11 | H12 | 121.9° | 121.2° |
| C12 | C13 | C14 | H13 | 84.5° | 86.0° |
| C12 | C13 | C14 | H14 | 155.0° | 151.6° |
| O17 | C16 | S15 | C14 | 176.3° | 178.8° |
| O17 | C16 | C12 | H10 | 92.4° | 81.6° |
| C16 | S15 | C14 | C13 | 19.5° | 18.9° |
| S15 | C16 | C12 | H10 | 87.1° | 98.5° |
| C16 | S15 | C14 | H13 | 100.3° | 99.8° |
| C16 | S15 | C14 | H14 | 139.3° | 137.6° |
| C13 | C14 | S15 | H13 | 119.8° | 118.7° |
| C13 | C14 | S15 | H14 | 119.8° | 118.7° |
| C14 | C13 | C12 | H10 | 76.2° | 84.2° |
| C14 | C13 | H11 | H12 | 121.9° | 121.3° |
| C13 | C14 | H13 | H14 | 120.7° | 122.4° |
| S15 | C14 | C13 | H11 | 154.6° | 152.2° |
| S15 | C14 | C13 | H12 | 84.1° | 86.5° |
| S15 | C14 | H13 | H14 | 120.7° | 122.6° |
| H2 | C18 | C19 | H3 | 0.4° | 0.0° |
| H3 | C19 | C20 | H4 | 0.3° | 0.0° |
| H5 | C06 | C07 | H7 | 61.5° | 180.0° |
| H5 | C06 | C07 | H15 | 56.2° | 60.0° |
| H6 | C06 | C07 | H7 | 179.2° | 60.0° |
| H6 | C06 | C07 | H15 | 63.1° | 180.0° |
| H7 | C07 | C08 | H8 | 177.9° | 180.0° |
| H7 | C07 | C08 | H16 | 59.9° | 60.0° |
| H8 | C08 | C07 | H15 | 64.3° | 60.0° |
| H9 | N11 | C12 | H10 | 169.9° | 147.0° |
| H10 | C12 | C13 | H11 | 43.1° | 35.2° |
| H10 | C12 | C13 | H12 | 164.4° | 156.5° |
| H11 | C13 | C14 | H13 | 34.8° | 33.4° |
| H11 | C13 | C14 | H14 | 85.6° | 89.0° |
| H12 | C13 | C14 | H13 | 156.1° | 154.7° |
| H12 | C13 | C14 | H14 | 35.7° | 32.3° |
| H15 | C07 | C08 | H16 | 177.6° | 180.0° |
