1XF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C15 | sing | 1.35Å | 1.40Å | |
| O16 | C15 | doub | 1.22Å | 1.17Å | |
| C15 | S14 | sing | 1.76Å | 1.89Å | |
| S14 | C13 | sing | 1.81Å | 1.87Å | |
| C13 | C11 | sing | 1.51Å | 1.59Å | |
| O09 | C07 | doub | 1.21Å | 1.25Å | |
| C11 | O12 | doub | 1.21Å | 1.19Å | |
| C11 | N10 | sing | 1.35Å | 1.41Å | |
| N10 | C04 | sing | 1.39Å | 1.45Å | |
| C07 | C05 | sing | 1.47Å | 1.58Å | |
| C07 | O08 | sing | 1.35Å | 1.24Å | |
| C04 | C05 | doub | 1.40Å | 1.44Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.37Å | Aromatic |
| 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 | |
| O08 | H5 | sing | 0.97Å | 0.95Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| N17 | H9 | sing | 0.97Å | 1.00Å | |
| N17 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C15 | O16 | 123.5° | 120.0° |
| N17 | C15 | S14 | 113.6° | 120.0° |
| C15 | N17 | H9 | 120.0° | 120.1° |
| C15 | N17 | H10 | 120.0° | 120.0° |
| O16 | C15 | S14 | 122.9° | 120.0° |
| C15 | S14 | C13 | 109.5° | 100.0° |
| S14 | C13 | C11 | 113.1° | 109.5° |
| S14 | C13 | H7 | 108.6° | 109.5° |
| S14 | C13 | H8 | 108.5° | 109.5° |
| C13 | C11 | O12 | 116.4° | 120.0° |
| C13 | C11 | N10 | 119.6° | 120.0° |
| C11 | C13 | H7 | 108.5° | 109.5° |
| C11 | C13 | H8 | 108.6° | 109.5° |
| O09 | C07 | C05 | 117.6° | 120.0° |
| O09 | C07 | O08 | 124.2° | 120.0° |
| O12 | C11 | N10 | 124.0° | 119.9° |
| C11 | N10 | C04 | 124.6° | 120.0° |
| C11 | N10 | H6 | 117.7° | 120.0° |
| N10 | C04 | C05 | 122.1° | 120.2° |
| N10 | C04 | C03 | 120.0° | 120.2° |
| C04 | N10 | H6 | 117.7° | 120.0° |
| C05 | C07 | O08 | 118.2° | 120.0° |
| C07 | C05 | C04 | 122.2° | 120.2° |
| C07 | C05 | C06 | 121.2° | 120.2° |
| C07 | O08 | H5 | 109.5° | 117.0° |
| C05 | C04 | C03 | 117.9° | 119.7° |
| C04 | C05 | C06 | 116.6° | 119.6° |
| C04 | C03 | C02 | 122.9° | 120.0° |
| C04 | C03 | H3 | 118.5° | 120.0° |
| C05 | C06 | C01 | 124.0° | 119.9° |
| C05 | C06 | H4 | 118.0° | 120.0° |
| C03 | C02 | C01 | 119.9° | 120.5° |
| C03 | C02 | H2 | 120.1° | 119.8° |
| C02 | C03 | H3 | 118.5° | 120.0° |
| C06 | C01 | C02 | 118.7° | 120.4° |
| C06 | C01 | H1 | 120.7° | 119.8° |
| C01 | C06 | H4 | 118.0° | 120.1° |
| C02 | C01 | H1 | 120.6° | 119.9° |
| C01 | C02 | H2 | 120.0° | 119.8° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H9 | N17 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C15 | O16 | S14 | 179.9° | 180.0° |
| N17 | C15 | S14 | C13 | 20.6° | 180.0° |
| C15 | N17 | H9 | H10 | 180.0° | 180.0° |
| O16 | C15 | S14 | C13 | 159.4° | 0.0° |
| O16 | C15 | N17 | H9 | 0.0° | 180.0° |
| O16 | C15 | N17 | H10 | 180.0° | 0.0° |
| C15 | S14 | C13 | C11 | 173.5° | 180.0° |
| C15 | S14 | C13 | H7 | 53.0° | 60.0° |
| C15 | S14 | C13 | H8 | 65.9° | 60.0° |
| S14 | C15 | N17 | H9 | 179.9° | 0.0° |
| S14 | C15 | N17 | H10 | 0.1° | 180.0° |
| S14 | C13 | C11 | H7 | 120.6° | 120.0° |
| S14 | C13 | C11 | H8 | 120.5° | 120.0° |
| S14 | C13 | C11 | O12 | 175.0° | 0.0° |
| S14 | C13 | C11 | N10 | 5.1° | 180.0° |
| S14 | C13 | H7 | H8 | 118.3° | 120.0° |
| C13 | C11 | O12 | N10 | 179.9° | 180.0° |
| C13 | C11 | N10 | C04 | 93.2° | 175.5° |
| C13 | C11 | N10 | H6 | 86.8° | 4.5° |
| C11 | C13 | H7 | H8 | 118.4° | 120.0° |
| O09 | C07 | C05 | O08 | 179.9° | 179.9° |
| O09 | C07 | C05 | C04 | 89.0° | 5.0° |
| O09 | C07 | C05 | C06 | 91.0° | 174.9° |
| O09 | C07 | O08 | H5 | 0.0° | 0.1° |
| O12 | C11 | N10 | C04 | 86.8° | 4.5° |
| O12 | C11 | N10 | H6 | 93.2° | 175.5° |
| O12 | C11 | C13 | H7 | 64.5° | 120.0° |
| O12 | C11 | C13 | H8 | 54.4° | 120.0° |
| C11 | N10 | C04 | H6 | 180.0° | 180.0° |
| C11 | N10 | C04 | C05 | 128.3° | 144.4° |
| C11 | N10 | C04 | C03 | 51.7° | 35.3° |
| N10 | C11 | C13 | H7 | 115.5° | 60.0° |
| N10 | C11 | C13 | H8 | 125.6° | 60.0° |
| N10 | C04 | C05 | C07 | 0.0° | 0.2° |
| N10 | C04 | C05 | C03 | 180.0° | 179.7° |
| N10 | C04 | C05 | C06 | 180.0° | 180.0° |
| N10 | C04 | C03 | C02 | 180.0° | 179.7° |
| N10 | C04 | C03 | H3 | 0.0° | 0.3° |
| C07 | C05 | C04 | C06 | 180.0° | 179.8° |
| C07 | C05 | C04 | C03 | 180.0° | 179.9° |
| C07 | C05 | C06 | C01 | 180.0° | 179.7° |
| C07 | C05 | C06 | H4 | 0.0° | 0.2° |
| C05 | C07 | O08 | H5 | 179.9° | 180.0° |
| O08 | C07 | C05 | C04 | 91.1° | 175.1° |
| O08 | C07 | C05 | C06 | 88.9° | 5.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C04 | C05 | C06 | C01 | 0.0° | 0.5° |
| C05 | C04 | C03 | H3 | 180.0° | 180.0° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C05 | C04 | N10 | H6 | 51.7° | 35.6° |
| C03 | C04 | C05 | C06 | 0.0° | 0.3° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.0° | 0.0° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C03 | C04 | N10 | H6 | 128.4° | 144.7° |
| C05 | C06 | C01 | H4 | 180.0° | 179.5° |
| C05 | C06 | C01 | C02 | 0.0° | 0.5° |
| C05 | C06 | C01 | H1 | 180.0° | 179.7° |
| C03 | C02 | C01 | C06 | 0.0° | 0.3° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 179.9° |
| C06 | C01 | C02 | H1 | 180.0° | 179.8° |
| C06 | C01 | C02 | H2 | 180.0° | 179.7° |
| C01 | C02 | C03 | H3 | 180.0° | 180.0° |
| C02 | C01 | C06 | H4 | 180.0° | 180.0° |
| H1 | C01 | C02 | H2 | 0.0° | 0.1° |
| H1 | C01 | C06 | H4 | 0.0° | 0.2° |
| H2 | C02 | C03 | H3 | 0.0° | 0.0° |
