O0B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C4 | sing | 1.40Å | 1.33Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | F3 | sing | 1.40Å | 1.33Å | |
| C4 | F2 | sing | 1.40Å | 1.33Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C2 | CA | sing | 1.53Å | 1.54Å | |
| N | CA | sing | 1.47Å | 1.49Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| C | O | doub | 1.21Å | 1.27Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 18.16Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C4 | C3 | 112.4° | 109.5° |
| F1 | C4 | F3 | 106.4° | 109.5° |
| F1 | C4 | F2 | 105.9° | 109.5° |
| C4 | C3 | C2 | 114.7° | 109.5° |
| C3 | C4 | F3 | 113.4° | 109.4° |
| C3 | C4 | F2 | 111.3° | 109.5° |
| C4 | C3 | H6 | 108.1° | 109.5° |
| C4 | C3 | H5 | 108.1° | 109.5° |
| C3 | C2 | C1 | 111.6° | 109.5° |
| C3 | C2 | CA | 113.5° | 109.5° |
| C2 | C3 | H6 | 108.2° | 109.5° |
| C2 | C3 | H5 | 108.1° | 109.5° |
| C3 | C2 | H4 | 107.3° | 109.5° |
| F3 | C4 | F2 | 106.8° | 109.4° |
| C1 | C2 | CA | 109.1° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C1 | C2 | H4 | 107.7° | 109.5° |
| C2 | CA | N | 107.9° | 109.4° |
| C2 | CA | C | 110.7° | 109.5° |
| C2 | CA | HA | 109.1° | 109.4° |
| CA | C2 | H4 | 107.2° | 109.5° |
| N | CA | C | 110.2° | 109.5° |
| N | CA | HA | 109.8° | 109.4° |
| CA | N | H2 | 109.5° | 110.9° |
| CA | N | H | 109.5° | 111.0° |
| CA | C | O | 123.1° | 120.0° |
| C | CA | HA | 109.1° | 109.5° |
| CA | C | OXT | 159.1° | 120.0° |
| O | C | OXT | 65.3° | 120.1° |
| H2 | N | H | 109.4° | 111.1° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H13 | C1 | H11 | 109.4° | 109.5° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C4 | C3 | F3 | 120.8° | 120.0° |
| F1 | C4 | C3 | F2 | 118.7° | 120.0° |
| F1 | C4 | C3 | C2 | 165.8° | 173.9° |
| F1 | C4 | F3 | F2 | 112.8° | 120.1° |
| F1 | C4 | C3 | H6 | 45.0° | 53.9° |
| F1 | C4 | C3 | H5 | 73.4° | 66.0° |
| C4 | C3 | C2 | H6 | 120.8° | 120.0° |
| C4 | C3 | C2 | H5 | 120.8° | 120.0° |
| C3 | C4 | F3 | F2 | 123.0° | 119.9° |
| C4 | C3 | C2 | C1 | 60.5° | 65.5° |
| C4 | C3 | C2 | CA | 63.3° | 174.5° |
| C4 | C3 | H6 | H5 | 117.6° | 120.0° |
| C4 | C3 | C2 | H4 | 178.4° | 54.5° |
| C2 | C3 | C4 | F3 | 45.0° | 66.1° |
| C2 | C3 | C4 | F2 | 75.5° | 53.8° |
| C3 | C2 | C1 | CA | 126.3° | 120.0° |
| C3 | C2 | C1 | H4 | 117.6° | 120.0° |
| C3 | C2 | CA | H4 | 118.4° | 120.0° |
| C3 | C2 | CA | N | 68.4° | 60.0° |
| C3 | C2 | CA | C | 170.9° | 180.0° |
| C3 | C2 | CA | HA | 50.9° | 59.9° |
| C2 | C3 | H6 | H5 | 117.6° | 120.0° |
| C3 | C2 | C1 | H13 | 180.0° | 173.5° |
| C3 | C2 | C1 | H11 | 60.0° | 53.5° |
| C3 | C2 | C1 | H12 | 60.0° | 66.5° |
| F3 | C4 | C3 | H6 | 75.8° | 173.9° |
| F3 | C4 | C3 | H5 | 165.8° | 54.0° |
| F2 | C4 | C3 | H6 | 163.7° | 66.2° |
| F2 | C4 | C3 | H5 | 45.2° | 173.9° |
| C1 | C2 | CA | H4 | 116.4° | 120.0° |
| C1 | C2 | CA | N | 166.4° | 180.0° |
| C1 | C2 | CA | C | 45.7° | 60.0° |
| C1 | C2 | CA | HA | 74.4° | 60.1° |
| C1 | C2 | C3 | H6 | 60.2° | 174.5° |
| C1 | C2 | C3 | H5 | 178.7° | 54.5° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C2 | C1 | H13 | H12 | 120.0° | 119.9° |
| C2 | C1 | H11 | H12 | 120.0° | 119.9° |
| C2 | CA | N | C | 120.9° | 120.0° |
| C2 | CA | N | HA | 118.8° | 119.9° |
| C2 | CA | C | HA | 120.1° | 120.0° |
| C2 | CA | C | O | 115.7° | 100.0° |
| C2 | CA | N | H2 | 180.0° | 176.0° |
| C2 | CA | N | H | 60.0° | 60.0° |
| CA | C2 | C3 | H6 | 175.9° | 54.5° |
| CA | C2 | C3 | H5 | 57.4° | 65.5° |
| CA | C2 | C1 | H13 | 53.7° | 53.5° |
| CA | C2 | C1 | H11 | 66.3° | 66.6° |
| CA | C2 | C1 | H12 | 173.7° | 173.4° |
| C2 | CA | C | OXT | 136.2° | 80.0° |
| N | CA | C | HA | 120.6° | 120.0° |
| N | CA | C | O | 125.0° | 20.0° |
| CA | N | H2 | H | 120.0° | 123.9° |
| N | CA | C2 | H4 | 50.0° | 60.0° |
| N | CA | C | OXT | 16.9° | 160.0° |
| CA | C | O | OXT | 158.1° | 180.0° |
| C | CA | N | H2 | 59.0° | 64.0° |
| C | CA | N | H | 61.0° | 60.0° |
| C | CA | C2 | H4 | 70.7° | 60.0° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| O | C | CA | HA | 4.3° | 140.0° |
| O | C | OXT | HXT | 90.0° | 0.1° |
| HA | CA | N | H2 | 61.2° | 56.1° |
| HA | CA | N | H | 178.8° | 179.9° |
| HA | CA | C2 | H4 | 169.2° | 179.9° |
| HA | CA | C | OXT | 103.8° | 40.0° |
| H6 | C3 | C2 | H4 | 57.6° | 65.5° |
| H5 | C3 | C2 | H4 | 60.9° | 174.5° |
| H13 | C1 | H11 | H12 | 120.0° | 120.1° |
| H13 | C1 | C2 | H4 | 62.4° | 66.5° |
| H11 | C1 | C2 | H4 | 177.6° | 173.5° |
| H12 | C1 | C2 | H4 | 57.6° | 53.5° |
