6XR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| O18 | C17 | sing | 1.36Å | 1.37Å | |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.47Å | |
| S4 | C3 | sing | 1.82Å | 1.76Å | |
| S4 | C5 | sing | 1.77Å | 1.67Å | |
| N11 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| N11 | C7 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.54Å | 1.54Å | |
| C10 | S9 | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.48Å | |
| C5 | N6 | doub | 1.29Å | 1.26Å | |
| C7 | C8 | doub | 1.35Å | 1.40Å | Aromatic |
| C2 | N6 | sing | 1.45Å | 1.47Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| S9 | C8 | sing | 1.71Å | 1.73Å | Aromatic |
| O19 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O20 | sing | 1.34Å | 1.27Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| O20 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 118.9° | 120.0° |
| C16 | C15 | C14 | 120.6° | 120.4° |
| C16 | C15 | H15 | 119.7° | 119.8° |
| C15 | C16 | H16 | 120.6° | 120.0° |
| C16 | C17 | O18 | 119.5° | 120.1° |
| C16 | C17 | C12 | 120.1° | 119.8° |
| C17 | C16 | H16 | 120.6° | 120.0° |
| O18 | C17 | C12 | 120.4° | 120.1° |
| C17 | O18 | HO18 | 109.5° | 114.1° |
| C15 | C14 | C13 | 120.6° | 120.3° |
| C15 | C14 | H14 | 119.7° | 119.9° |
| C14 | C15 | H15 | 119.7° | 119.8° |
| C17 | C12 | C13 | 120.9° | 119.6° |
| C17 | C12 | C10 | 118.3° | 120.2° |
| C14 | C13 | C12 | 118.8° | 119.9° |
| C14 | C13 | H13 | 120.6° | 120.0° |
| C13 | C14 | H14 | 119.7° | 119.8° |
| C13 | C12 | C10 | 120.8° | 120.2° |
| C12 | C13 | H13 | 120.6° | 120.1° |
| C12 | C10 | N11 | 126.8° | 125.4° |
| C12 | C10 | S9 | 121.3° | 125.4° |
| C3 | S4 | C5 | 92.0° | 95.7° |
| S4 | C3 | C2 | 106.0° | 103.3° |
| S4 | C3 | H3 | 110.3° | 110.7° |
| S4 | C3 | H31 | 110.3° | 110.8° |
| S4 | C5 | C7 | 121.8° | 125.1° |
| S4 | C5 | N6 | 115.0° | 110.0° |
| C10 | N11 | C7 | 114.2° | 115.8° |
| N11 | C10 | S9 | 111.9° | 109.3° |
| N11 | C7 | C5 | 118.7° | 122.4° |
| N11 | C7 | C8 | 113.4° | 115.2° |
| C3 | C2 | N6 | 103.6° | 111.3° |
| C3 | C2 | C1 | 112.9° | 109.1° |
| C2 | C3 | H3 | 110.3° | 110.6° |
| C2 | C3 | H31 | 110.3° | 110.7° |
| C3 | C2 | H2 | 108.9° | 109.1° |
| C10 | S9 | C8 | 90.7° | 90.6° |
| C7 | C5 | N6 | 123.1° | 125.0° |
| C5 | C7 | C8 | 127.9° | 122.4° |
| C5 | N6 | C2 | 116.5° | 119.8° |
| C7 | C8 | S9 | 109.8° | 109.1° |
| C7 | C8 | H81 | 125.1° | 125.4° |
| N6 | C2 | C1 | 112.3° | 109.1° |
| N6 | C2 | H2 | 109.8° | 109.1° |
| C2 | C1 | O19 | 117.7° | 120.0° |
| C2 | C1 | O20 | 120.9° | 120.0° |
| C1 | C2 | H2 | 109.2° | 109.0° |
| S9 | C8 | H81 | 125.1° | 125.4° |
| O19 | C1 | O20 | 121.4° | 120.0° |
| C1 | O20 | H1 | 109.5° | 117.0° |
| H3 | C3 | H31 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | O18 | 179.4° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 0.3° | 0.5° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | C14 | H14 | 179.7° | 180.0° |
| C16 | C17 | O18 | C12 | 179.1° | 179.5° |
| C17 | C16 | C15 | C14 | 0.2° | 0.3° |
| C16 | C17 | C12 | C13 | 0.3° | 0.5° |
| C16 | C17 | C12 | C10 | 179.9° | 179.7° |
| C17 | C16 | C15 | H15 | 179.8° | 179.7° |
| C16 | C17 | O18 | HO18 | 180.0° | 90.0° |
| O18 | C17 | C12 | C13 | 178.8° | 179.9° |
| O18 | C17 | C12 | C10 | 0.8° | 0.3° |
| O18 | C17 | C16 | H16 | 0.6° | 0.3° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.9° | 0.0° |
| C15 | C14 | C13 | H13 | 179.1° | 180.0° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C17 | C12 | C13 | C14 | 0.8° | 0.2° |
| C17 | C12 | C13 | C10 | 179.6° | 179.8° |
| C17 | C12 | C10 | N11 | 13.5° | 179.4° |
| C17 | C12 | C10 | S9 | 166.2° | 0.3° |
| C17 | C12 | C13 | H13 | 179.1° | 179.8° |
| C12 | C17 | C16 | H16 | 179.8° | 179.8° |
| C12 | C17 | O18 | HO18 | 0.9° | 89.5° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C10 | 179.5° | 180.0° |
| C13 | C14 | C15 | H15 | 179.6° | 179.9° |
| C13 | C12 | C10 | N11 | 166.1° | 0.4° |
| C13 | C12 | C10 | S9 | 14.2° | 180.0° |
| C12 | C13 | C14 | H14 | 179.1° | 179.9° |
| C12 | C10 | N11 | S9 | 179.7° | 179.7° |
| C12 | C10 | N11 | C7 | 179.8° | 179.8° |
| C12 | C10 | S9 | C8 | 179.1° | 180.0° |
| C10 | C12 | C13 | H13 | 0.5° | 0.0° |
| S4 | C3 | C2 | H3 | 119.4° | 118.4° |
| S4 | C3 | C2 | H31 | 119.4° | 118.7° |
| C3 | S4 | C5 | C7 | 171.4° | 180.0° |
| C3 | S4 | C5 | N6 | 10.5° | 0.0° |
| S4 | C3 | C2 | N6 | 26.3° | 0.0° |
| S4 | C3 | C2 | C1 | 95.4° | 120.5° |
| S4 | C3 | H3 | H31 | 121.6° | 123.2° |
| S4 | C3 | C2 | H2 | 143.1° | 120.5° |
| S4 | C5 | C7 | N11 | 4.0° | 0.3° |
| C5 | S4 | C3 | C2 | 21.6° | 0.0° |
| S4 | C5 | C7 | N6 | 177.9° | 180.0° |
| S4 | C5 | C7 | C8 | 175.9° | 180.0° |
| S4 | C5 | N6 | C2 | 5.6° | 0.0° |
| C5 | S4 | C3 | H3 | 97.8° | 118.4° |
| C5 | S4 | C3 | H31 | 141.0° | 118.5° |
| C10 | N11 | C7 | C5 | 178.9° | 179.8° |
| C10 | N11 | C7 | C8 | 1.1° | 0.5° |
| N11 | C10 | S9 | C8 | 0.6° | 0.3° |
| C7 | N11 | C10 | S9 | 0.1° | 0.5° |
| N11 | C7 | C5 | C8 | 179.9° | 179.7° |
| N11 | C7 | C5 | N6 | 178.1° | 179.7° |
| N11 | C7 | C8 | S9 | 1.5° | 0.2° |
| N11 | C7 | C8 | H81 | 178.5° | 179.8° |
| C3 | C2 | N6 | C5 | 21.3° | 0.0° |
| C3 | C2 | N6 | C1 | 122.2° | 120.5° |
| C3 | C2 | N6 | H2 | 116.1° | 120.5° |
| C3 | C2 | C1 | H2 | 121.2° | 119.1° |
| C3 | C2 | C1 | O19 | 23.6° | 100.0° |
| C3 | C2 | C1 | O20 | 157.4° | 80.0° |
| C2 | C3 | H3 | H31 | 121.6° | 122.9° |
| C10 | S9 | C8 | C7 | 1.1° | 0.0° |
| C10 | S9 | C8 | H81 | 178.8° | 180.0° |
| C7 | C5 | N6 | C2 | 172.4° | 180.0° |
| C5 | C7 | C8 | S9 | 178.4° | 180.0° |
| C5 | C7 | C8 | H81 | 1.6° | 0.0° |
| N6 | C5 | C7 | C8 | 2.0° | 0.0° |
| C5 | N6 | C2 | C1 | 100.8° | 120.5° |
| C5 | N6 | C2 | H2 | 137.5° | 120.5° |
| C7 | C8 | S9 | H81 | 180.0° | 180.0° |
| N6 | C2 | C1 | H2 | 122.1° | 119.1° |
| N6 | C2 | C1 | O19 | 140.3° | 21.8° |
| N6 | C2 | C1 | O20 | 40.7° | 158.2° |
| N6 | C2 | C3 | H3 | 93.1° | 118.5° |
| N6 | C2 | C3 | H31 | 145.7° | 118.6° |
| C2 | C1 | O19 | O20 | 179.0° | 180.0° |
| C1 | C2 | C3 | H3 | 145.1° | 2.0° |
| C1 | C2 | C3 | H31 | 24.0° | 120.9° |
| C2 | C1 | O20 | H1 | 178.9° | 180.0° |
| O19 | C1 | C2 | H2 | 97.6° | 140.9° |
| O19 | C1 | O20 | H1 | 0.0° | 0.0° |
| O20 | C1 | C2 | H2 | 81.3° | 39.2° |
| H3 | C3 | C2 | H2 | 23.7° | 121.1° |
| H31 | C3 | C2 | H2 | 97.4° | 1.8° |
| H13 | C13 | C14 | H14 | 0.9° | 0.0° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
