5U9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C05 | C04 | doub | 1.36Å | 1.36Å | Aromatic |
| C05 | S06 | sing | 1.71Å | 1.71Å | Aromatic |
| C02 | C04 | sing | 1.46Å | 1.51Å | |
| C02 | O03 | doub | 1.21Å | 1.15Å | |
| C04 | N08 | sing | 1.34Å | 1.29Å | Aromatic |
| S06 | C07 | sing | 1.76Å | 1.69Å | Aromatic |
| N08 | C07 | doub | 1.29Å | 1.28Å | Aromatic |
| C07 | N09 | sing | 1.39Å | 1.42Å | |
| N14 | C15 | sing | 1.48Å | 1.48Å | |
| N14 | C13 | sing | 1.48Å | 1.48Å | |
| O11 | C10 | doub | 1.21Å | 1.17Å | |
| N09 | C10 | sing | 1.35Å | 1.43Å | |
| C10 | C12 | sing | 1.51Å | 1.51Å | |
| C15 | C12 | sing | 1.54Å | 1.48Å | |
| C13 | C12 | sing | 1.54Å | 1.48Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | 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 | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| N09 | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N14 | H11 | sing | 1.01Å | 1.00Å | |
| N14 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C04 | 117.3° | 120.0° |
| C01 | C02 | O03 | 122.8° | 120.0° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| C02 | C01 | H7 | 109.4° | 109.5° |
| C04 | C05 | S06 | 104.4° | 109.1° |
| C05 | C04 | C02 | 123.8° | 122.7° |
| C05 | C04 | N08 | 116.7° | 114.6° |
| C04 | C05 | H8 | 127.8° | 125.5° |
| C05 | S06 | C07 | 93.9° | 90.8° |
| S06 | C05 | H8 | 127.8° | 125.4° |
| C04 | C02 | O03 | 119.8° | 120.0° |
| C02 | C04 | N08 | 119.5° | 122.7° |
| C04 | N08 | C07 | 117.3° | 115.8° |
| S06 | C07 | N08 | 107.8° | 109.7° |
| S06 | C07 | N09 | 129.5° | 125.1° |
| N08 | C07 | N09 | 122.7° | 125.1° |
| C07 | N09 | C10 | 122.2° | 120.0° |
| C07 | N09 | H9 | 118.9° | 120.0° |
| C15 | N14 | C13 | 89.4° | 90.8° |
| N14 | C15 | C12 | 89.6° | 86.2° |
| N14 | C15 | H3 | 114.2° | 113.8° |
| N14 | C15 | H4 | 114.2° | 113.9° |
| C15 | N14 | H11 | 114.2° | 112.9° |
| C15 | N14 | H12 | 114.2° | 113.0° |
| N14 | C13 | C12 | 89.5° | 86.2° |
| N14 | C13 | H1 | 114.2° | 113.7° |
| N14 | C13 | H2 | 114.2° | 113.8° |
| C13 | N14 | H11 | 114.2° | 113.0° |
| C13 | N14 | H12 | 114.2° | 113.0° |
| O11 | C10 | N09 | 121.0° | 120.0° |
| O11 | C10 | C12 | 122.5° | 120.0° |
| N09 | C10 | C12 | 116.5° | 120.0° |
| C10 | N09 | H9 | 118.9° | 120.0° |
| C10 | C12 | C15 | 111.0° | 113.8° |
| C10 | C12 | C13 | 113.6° | 113.8° |
| C10 | C12 | H10 | 113.2° | 112.9° |
| C15 | C12 | C13 | 89.6° | 86.3° |
| C12 | C15 | H3 | 114.2° | 113.7° |
| C12 | C15 | H4 | 114.2° | 113.7° |
| C15 | C12 | H10 | 113.6° | 113.8° |
| C12 | C13 | H1 | 114.2° | 113.8° |
| C12 | C13 | H2 | 114.2° | 113.7° |
| C13 | C12 | H10 | 113.7° | 113.7° |
| H1 | C13 | H2 | 109.5° | 113.0° |
| H3 | C15 | H4 | 109.4° | 112.9° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H11 | N14 | H12 | 109.5° | 112.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C04 | C05 | 3.2° | 179.7° |
| C01 | C02 | C04 | O03 | 179.1° | 180.0° |
| C01 | C02 | C04 | N08 | 176.0° | 0.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.1° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C04 | C05 | S06 | H8 | 180.0° | 179.9° |
| C05 | C04 | C02 | N08 | 179.3° | 179.8° |
| C05 | C04 | C02 | O03 | 177.7° | 0.3° |
| C04 | C05 | S06 | C07 | 0.5° | 0.0° |
| C05 | C04 | N08 | C07 | 0.7° | 0.5° |
| S06 | C05 | C04 | C02 | 179.3° | 180.0° |
| S06 | C05 | C04 | N08 | 0.0° | 0.2° |
| C05 | S06 | C07 | N08 | 0.9° | 0.3° |
| C05 | S06 | C07 | N09 | 179.3° | 180.0° |
| C02 | C04 | N08 | C07 | 180.0° | 179.8° |
| C04 | C02 | C01 | H5 | 179.1° | 60.0° |
| C04 | C02 | C01 | H6 | 59.0° | 180.0° |
| C04 | C02 | C01 | H7 | 60.9° | 60.0° |
| C02 | C04 | C05 | H8 | 0.7° | 0.1° |
| O03 | C02 | C04 | N08 | 3.0° | 180.0° |
| O03 | C02 | C01 | H5 | 0.0° | 120.0° |
| O03 | C02 | C01 | H6 | 120.0° | 0.1° |
| O03 | C02 | C01 | H7 | 120.0° | 120.0° |
| C04 | N08 | C07 | S06 | 1.0° | 0.5° |
| C04 | N08 | C07 | N09 | 179.6° | 179.8° |
| N08 | C04 | C05 | H8 | 180.0° | 179.8° |
| S06 | C07 | N08 | N09 | 178.6° | 179.7° |
| S06 | C07 | N09 | C10 | 1.0° | 0.0° |
| C07 | S06 | C05 | H8 | 179.5° | 179.9° |
| S06 | C07 | N09 | H9 | 179.0° | 180.0° |
| N08 | C07 | N09 | C10 | 177.2° | 179.7° |
| N08 | C07 | N09 | H9 | 2.8° | 0.3° |
| C07 | N09 | C10 | O11 | 0.4° | 0.3° |
| C07 | N09 | C10 | H9 | 180.0° | 180.0° |
| C07 | N09 | C10 | C12 | 179.7° | 180.0° |
| C15 | N14 | C13 | H11 | 116.5° | 115.4° |
| C15 | N14 | C13 | H12 | 116.4° | 115.4° |
| N14 | C15 | C12 | C10 | 104.9° | 138.1° |
| N14 | C15 | C12 | H3 | 116.5° | 114.3° |
| N14 | C15 | C12 | H4 | 116.5° | 114.5° |
| C15 | N14 | C13 | C12 | 10.3° | 24.7° |
| C15 | N14 | C13 | H1 | 126.7° | 139.0° |
| C15 | N14 | C13 | H2 | 106.2° | 89.6° |
| N14 | C15 | H3 | H4 | 129.5° | 131.9° |
| N14 | C15 | C12 | H10 | 126.2° | 90.7° |
| C15 | N14 | H11 | H12 | 129.5° | 129.4° |
| N14 | C13 | C12 | C10 | 102.5° | 138.1° |
| N14 | C13 | C12 | H1 | 116.5° | 114.3° |
| N14 | C13 | C12 | H2 | 116.5° | 114.4° |
| N14 | C13 | H1 | H2 | 129.5° | 131.8° |
| C13 | N14 | C15 | H3 | 106.2° | 89.6° |
| C13 | N14 | C15 | H4 | 126.8° | 139.0° |
| N14 | C13 | C12 | H10 | 126.1° | 90.7° |
| C13 | N14 | H11 | H12 | 129.5° | 129.4° |
| O11 | C10 | N09 | C12 | 179.9° | 179.7° |
| O11 | C10 | C12 | C15 | 125.6° | 96.4° |
| O11 | C10 | C12 | C13 | 26.4° | 0.3° |
| O11 | C10 | N09 | H9 | 179.5° | 179.7° |
| O11 | C10 | C12 | H10 | 105.3° | 131.9° |
| N09 | C10 | C12 | C15 | 54.3° | 83.2° |
| N09 | C10 | C12 | C13 | 153.5° | 180.0° |
| N09 | C10 | C12 | H10 | 74.9° | 48.4° |
| C10 | C12 | C15 | C13 | 115.2° | 114.4° |
| C10 | C12 | C15 | H10 | 128.9° | 131.3° |
| C10 | C12 | C13 | H10 | 131.4° | 131.2° |
| C10 | C12 | C13 | H1 | 13.9° | 107.6° |
| C10 | C12 | C13 | H2 | 141.0° | 23.7° |
| C10 | C12 | C15 | H3 | 138.7° | 23.7° |
| C10 | C12 | C15 | H4 | 11.6° | 107.4° |
| C12 | C10 | N09 | H9 | 0.3° | 0.0° |
| C15 | C12 | C13 | H10 | 115.8° | 114.4° |
| C15 | C12 | C13 | H1 | 126.8° | 138.0° |
| C15 | C12 | C13 | H2 | 106.2° | 90.7° |
| C12 | C15 | H3 | H4 | 129.4° | 131.6° |
| C12 | C15 | N14 | H11 | 106.2° | 90.7° |
| C12 | C15 | N14 | H12 | 126.7° | 140.1° |
| C12 | C13 | H1 | H2 | 129.5° | 131.6° |
| C13 | C12 | C15 | H3 | 106.1° | 90.6° |
| C13 | C12 | C15 | H4 | 126.8° | 138.2° |
| C12 | C13 | N14 | H11 | 106.2° | 90.7° |
| C12 | C13 | N14 | H12 | 126.7° | 140.1° |
| H1 | C13 | C12 | H10 | 117.4° | 23.6° |
| H1 | C13 | N14 | H11 | 10.3° | 23.6° |
| H1 | C13 | N14 | H12 | 116.8° | 105.6° |
| H2 | C13 | C12 | H10 | 9.6° | 154.9° |
| H2 | C13 | N14 | H11 | 137.4° | 155.0° |
| H2 | C13 | N14 | H12 | 10.3° | 25.8° |
| H3 | C15 | C12 | H10 | 9.7° | 155.0° |
| H3 | C15 | N14 | H11 | 137.3° | 155.0° |
| H3 | C15 | N14 | H12 | 10.2° | 25.8° |
| H4 | C15 | C12 | H10 | 117.3° | 23.8° |
| H4 | C15 | N14 | H11 | 10.3° | 23.6° |
| H4 | C15 | N14 | H12 | 116.8° | 105.6° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
