5XQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.42Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C01 | O01 | sing | 1.43Å | 1.42Å | |
| C02 | O01 | sing | 1.36Å | 1.38Å | |
| C02 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
| O | C15 | doub | 1.21Å | 1.23Å | |
| C06 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
| C | C15 | sing | 1.51Å | 1.53Å | |
| C07 | N01 | sing | 1.40Å | 1.36Å | |
| C15 | N | sing | 1.35Å | 1.33Å | |
| N01 | C08 | sing | 1.39Å | 1.38Å | |
| N | C12 | sing | 1.39Å | 1.41Å | |
| S | C12 | sing | 1.76Å | 1.76Å | Aromatic |
| S | C11 | sing | 1.76Å | 1.75Å | Aromatic |
| N02 | C08 | doub | 1.30Å | 1.32Å | Aromatic |
| N02 | C09 | sing | 1.33Å | 1.40Å | Aromatic |
| C12 | N03 | doub | 1.30Å | 1.34Å | Aromatic |
| C08 | S01 | sing | 1.76Å | 1.75Å | Aromatic |
| C11 | C09 | sing | 1.48Å | 1.45Å | |
| C11 | C13 | doub | 1.35Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| N03 | C13 | sing | 1.32Å | 1.40Å | Aromatic |
| S01 | C10 | sing | 1.76Å | 1.74Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| N01 | H12 | sing | 0.97Å | 1.00Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | C05 | 120.4° | 120.2° |
| C04 | C03 | C02 | 120.5° | 120.0° |
| C04 | C03 | H8 | 119.7° | 120.0° |
| C03 | C04 | H9 | 119.8° | 119.9° |
| C04 | C05 | C06 | 119.7° | 120.2° |
| C05 | C04 | H9 | 119.8° | 119.9° |
| C04 | C05 | H10 | 120.1° | 120.0° |
| C03 | C02 | O01 | 125.0° | 120.1° |
| C03 | C02 | C07 | 118.8° | 119.8° |
| C02 | C03 | H8 | 119.8° | 120.0° |
| C05 | C06 | C07 | 120.0° | 120.0° |
| C06 | C05 | H10 | 120.1° | 119.9° |
| C05 | C06 | H11 | 120.0° | 120.0° |
| C01 | O01 | C02 | 121.0° | 117.0° |
| O01 | C01 | H5 | 109.5° | 109.5° |
| O01 | C01 | H6 | 109.4° | 109.4° |
| O01 | C01 | H7 | 109.5° | 109.5° |
| O01 | C02 | C07 | 116.2° | 120.1° |
| C02 | C07 | C06 | 120.6° | 119.8° |
| C02 | C07 | N01 | 118.5° | 120.1° |
| O | C15 | C | 121.1° | 120.0° |
| O | C15 | N | 122.9° | 119.9° |
| C06 | C07 | N01 | 120.9° | 120.1° |
| C07 | C06 | H11 | 120.0° | 120.0° |
| C | C15 | N | 116.0° | 120.0° |
| C15 | C | H14 | 109.5° | 109.5° |
| C15 | C | H15 | 109.5° | 109.5° |
| C15 | C | H16 | 109.4° | 109.5° |
| C07 | N01 | C08 | 131.5° | 120.0° |
| C07 | N01 | H12 | 114.2° | 120.0° |
| C15 | N | C12 | 126.0° | 120.0° |
| C15 | N | H13 | 117.0° | 119.9° |
| N01 | C08 | N02 | 124.2° | 125.2° |
| N01 | C08 | S01 | 122.7° | 125.3° |
| C08 | N01 | H12 | 114.2° | 120.0° |
| N | C12 | S | 122.5° | 125.4° |
| N | C12 | N03 | 122.8° | 125.4° |
| C12 | N | H13 | 117.0° | 120.0° |
| C12 | S | C11 | 87.6° | 89.9° |
| S | C12 | N03 | 114.7° | 109.3° |
| S | C11 | C09 | 116.0° | 125.9° |
| S | C11 | C13 | 112.9° | 108.2° |
| C08 | N02 | C09 | 113.2° | 116.8° |
| N02 | C08 | S01 | 113.1° | 109.5° |
| N02 | C09 | C11 | 117.7° | 122.4° |
| N02 | C09 | C10 | 112.7° | 115.3° |
| C12 | N03 | C13 | 112.2° | 117.2° |
| C08 | S01 | C10 | 89.4° | 90.1° |
| C09 | C11 | C13 | 131.1° | 125.9° |
| C11 | C09 | C10 | 129.6° | 122.3° |
| C11 | C13 | N03 | 112.7° | 115.5° |
| C11 | C13 | C14 | 128.8° | 122.3° |
| C09 | C10 | S01 | 111.6° | 108.3° |
| C09 | C10 | H1 | 124.2° | 125.9° |
| N03 | C13 | C14 | 118.5° | 122.2° |
| S01 | C10 | H1 | 124.2° | 125.9° |
| C13 | C14 | H2 | 109.5° | 109.5° |
| C13 | C14 | H3 | 109.4° | 109.5° |
| C13 | C14 | H4 | 109.4° | 109.5° |
| H2 | C14 | H3 | 109.4° | 109.5° |
| H2 | C14 | H4 | 109.5° | 109.4° |
| H3 | C14 | H4 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H9 | 180.0° | 179.9° |
| C04 | C03 | C02 | H8 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C04 | C03 | C02 | O01 | 179.7° | 179.9° |
| C04 | C03 | C02 | C07 | 0.1° | 0.2° |
| C03 | C04 | C05 | H10 | 179.7° | 180.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.1° |
| C04 | C05 | C06 | H10 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.5° | 0.1° |
| C05 | C04 | C03 | H8 | 180.0° | 179.9° |
| C04 | C05 | C06 | H11 | 179.6° | 180.0° |
| C03 | C02 | O01 | C01 | 7.4° | 0.2° |
| C03 | C02 | O01 | C07 | 179.8° | 179.8° |
| C03 | C02 | C07 | C06 | 0.0° | 0.5° |
| C03 | C02 | C07 | N01 | 179.6° | 179.7° |
| C02 | C03 | C04 | H9 | 180.0° | 180.0° |
| C05 | C06 | C07 | C02 | 0.3° | 0.4° |
| C05 | C06 | C07 | H11 | 180.0° | 179.8° |
| C05 | C06 | C07 | N01 | 179.3° | 179.8° |
| C06 | C05 | C04 | H9 | 179.7° | 180.0° |
| C01 | O01 | C02 | C07 | 172.5° | 180.0° |
| O01 | C01 | H5 | H6 | 120.0° | 120.0° |
| O01 | C01 | H5 | H7 | 120.0° | 120.0° |
| O01 | C01 | H6 | H7 | 120.0° | 120.0° |
| O01 | C02 | C07 | C06 | 179.9° | 179.7° |
| O01 | C02 | C07 | N01 | 0.2° | 0.1° |
| C02 | O01 | C01 | H5 | 180.0° | 60.1° |
| C02 | O01 | C01 | H6 | 60.0° | 179.9° |
| C02 | O01 | C01 | H7 | 60.0° | 59.9° |
| O01 | C02 | C03 | H8 | 0.3° | 0.0° |
| C02 | C07 | C06 | N01 | 179.6° | 179.8° |
| C02 | C07 | N01 | C08 | 178.4° | 150.6° |
| C07 | C02 | C03 | H8 | 179.9° | 179.8° |
| C02 | C07 | C06 | H11 | 179.7° | 179.7° |
| C02 | C07 | N01 | H12 | 1.7° | 29.4° |
| O | C15 | C | N | 179.9° | 179.9° |
| O | C15 | N | C12 | 0.4° | 0.0° |
| O | C15 | N | H13 | 179.6° | 180.0° |
| O | C15 | C | H14 | 0.0° | 180.0° |
| O | C15 | C | H15 | 120.0° | 60.0° |
| O | C15 | C | H16 | 120.0° | 60.0° |
| C06 | C07 | N01 | C08 | 2.0° | 29.6° |
| C07 | C06 | C05 | H10 | 179.5° | 179.8° |
| C06 | C07 | N01 | H12 | 178.0° | 150.4° |
| C | C15 | N | C12 | 179.7° | 180.0° |
| C | C15 | N | H13 | 0.3° | 0.0° |
| C15 | C | H14 | H15 | 120.0° | 120.0° |
| C15 | C | H14 | H16 | 120.0° | 120.0° |
| C15 | C | H15 | H16 | 120.0° | 120.0° |
| C07 | N01 | C08 | H12 | 180.0° | 180.0° |
| C07 | N01 | C08 | N02 | 5.2° | 173.5° |
| C07 | N01 | C08 | S01 | 175.1° | 6.8° |
| N01 | C07 | C06 | H11 | 0.7° | 0.1° |
| C15 | N | C12 | H13 | 180.0° | 180.0° |
| C15 | N | C12 | S | 7.6° | 179.9° |
| C15 | N | C12 | N03 | 171.9° | 0.0° |
| N | C15 | C | H14 | 179.9° | 0.0° |
| N | C15 | C | H15 | 60.1° | 120.0° |
| N | C15 | C | H16 | 59.9° | 120.0° |
| N01 | C08 | N02 | S01 | 179.7° | 179.8° |
| N01 | C08 | N02 | C09 | 179.5° | 179.9° |
| N01 | C08 | S01 | C10 | 179.6° | 180.0° |
| N | C12 | S | N03 | 179.5° | 179.9° |
| N | C12 | S | C11 | 179.8° | 179.9° |
| N | C12 | N03 | C13 | 179.6° | 180.0° |
| C12 | S | C11 | C09 | 179.2° | 179.9° |
| C12 | S | C11 | C13 | 0.4° | 0.3° |
| S | C12 | N03 | C13 | 0.0° | 0.1° |
| S | C12 | N | H13 | 172.5° | 0.1° |
| S | C11 | C09 | N02 | 14.4° | 179.6° |
| C11 | S | C12 | N03 | 0.3° | 0.2° |
| S | C11 | C09 | C13 | 178.5° | 179.6° |
| S | C11 | C09 | C10 | 163.9° | 0.3° |
| S | C11 | C13 | N03 | 0.5° | 0.3° |
| S | C11 | C13 | C14 | 179.4° | 179.8° |
| C08 | N02 | C09 | C11 | 179.0° | 179.9° |
| C08 | N02 | C09 | C10 | 0.4° | 0.0° |
| N02 | C08 | S01 | C10 | 0.7° | 0.2° |
| N02 | C08 | N01 | H12 | 174.8° | 6.5° |
| C09 | N02 | C08 | S01 | 0.7° | 0.1° |
| N02 | C09 | C11 | C10 | 178.3° | 180.0° |
| N02 | C09 | C11 | C13 | 167.1° | 0.0° |
| N02 | C09 | C10 | S01 | 0.1° | 0.2° |
| N02 | C09 | C10 | H1 | 179.9° | 179.9° |
| C12 | N03 | C13 | C11 | 0.3° | 0.1° |
| C12 | N03 | C13 | C14 | 179.6° | 179.9° |
| N03 | C12 | N | H13 | 8.1° | 180.0° |
| C08 | S01 | C10 | C09 | 0.4° | 0.2° |
| C08 | S01 | C10 | H1 | 179.6° | 180.0° |
| S01 | C08 | N01 | H12 | 4.9° | 173.2° |
| C09 | C11 | C13 | N03 | 179.1° | 179.9° |
| C11 | C09 | C10 | S01 | 178.2° | 179.8° |
| C09 | C11 | C13 | C14 | 0.9° | 0.1° |
| C11 | C09 | C10 | H1 | 1.8° | 0.0° |
| C13 | C11 | C09 | C10 | 14.6° | 179.9° |
| C11 | C13 | N03 | C14 | 179.9° | 179.9° |
| C11 | C13 | C14 | H2 | 179.9° | 89.9° |
| C11 | C13 | C14 | H3 | 60.0° | 150.0° |
| C11 | C13 | C14 | H4 | 60.1° | 30.0° |
| C09 | C10 | S01 | H1 | 180.0° | 179.7° |
| N03 | C13 | C14 | H2 | 0.0° | 90.0° |
| N03 | C13 | C14 | H3 | 120.0° | 30.1° |
| N03 | C13 | C14 | H4 | 120.0° | 150.0° |
| C13 | C14 | H2 | H3 | 120.0° | 120.1° |
| C13 | C14 | H2 | H4 | 120.0° | 120.0° |
| C13 | C14 | H3 | H4 | 120.0° | 120.0° |
| H2 | C14 | H3 | H4 | 120.0° | 119.9° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H8 | C03 | C04 | H9 | 0.0° | 0.0° |
| H9 | C04 | C05 | H10 | 0.3° | 0.0° |
| H10 | C05 | C06 | H11 | 0.4° | 0.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
