UDS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C9 | doub | 1.33Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | C11 | sing | 1.48Å | 1.40Å | |
| C3 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.38Å | |
| C4 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C11 | O1 | doub | 1.22Å | 1.23Å | |
| C11 | N | sing | 1.35Å | 1.31Å | |
| N | CA | sing | 1.47Å | 1.51Å | |
| CA | C | sing | 1.51Å | 1.56Å | |
| CA | CB | sing | 1.53Å | 1.58Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.31Å | |
| CB | OG | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| OG | HG | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C9 | 122.2° | 121.5° |
| N1 | C2 | C3 | 118.6° | 121.4° |
| N1 | C2 | C11 | 116.0° | 119.3° |
| N1 | C9 | C8 | 115.4° | 120.9° |
| N1 | C9 | C10 | 120.3° | 120.2° |
| C3 | C2 | C11 | 125.4° | 119.3° |
| C2 | C3 | C4 | 120.8° | 119.5° |
| C2 | C3 | O3 | 120.4° | 120.3° |
| C2 | C11 | O1 | 117.6° | 120.0° |
| C2 | C11 | N | 115.9° | 120.0° |
| C4 | C3 | O3 | 118.8° | 120.2° |
| C3 | C4 | C10 | 119.2° | 118.1° |
| C3 | C4 | H4 | 120.4° | 120.9° |
| C3 | O3 | H3 | 109.5° | 114.0° |
| C4 | C10 | C5 | 124.3° | 121.2° |
| C4 | C10 | C9 | 119.0° | 119.3° |
| C10 | C4 | H4 | 120.4° | 121.0° |
| C6 | C5 | C10 | 120.6° | 119.6° |
| C5 | C6 | C7 | 120.7° | 120.9° |
| C6 | C5 | H5 | 119.7° | 120.2° |
| C5 | C6 | H6 | 119.7° | 119.6° |
| C5 | C10 | C9 | 116.7° | 119.6° |
| C10 | C5 | H5 | 119.7° | 120.2° |
| C6 | C7 | C8 | 120.2° | 121.1° |
| C7 | C6 | H6 | 119.7° | 119.5° |
| C6 | C7 | H7 | 119.9° | 119.5° |
| C7 | C8 | C9 | 117.5° | 119.8° |
| C8 | C7 | H7 | 119.9° | 119.4° |
| C7 | C8 | H8 | 121.3° | 120.1° |
| C8 | C9 | C10 | 124.4° | 119.0° |
| C9 | C8 | H8 | 121.2° | 120.1° |
| O1 | C11 | N | 126.5° | 120.0° |
| C11 | N | CA | 121.5° | 120.0° |
| C11 | N | H | 119.2° | 120.0° |
| N | CA | C | 119.3° | 109.5° |
| N | CA | CB | 103.9° | 109.4° |
| CA | N | H | 119.2° | 119.9° |
| N | CA | HA | 105.8° | 109.5° |
| C | CA | CB | 106.1° | 109.4° |
| CA | C | O | 118.3° | 120.0° |
| CA | C | OXT | 120.6° | 120.0° |
| C | CA | HA | 103.6° | 109.5° |
| CA | CB | OG | 104.3° | 109.5° |
| CB | CA | HA | 119.1° | 109.5° |
| CA | CB | HB1C | 111.2° | 109.4° |
| CA | CB | HB2C | 112.3° | 109.4° |
| O | C | OXT | 121.1° | 120.0° |
| C | OXT | HXT | 109.5° | 117.1° |
| OG | CB | HB1C | 111.2° | 109.5° |
| OG | CB | HB2C | 112.4° | 109.6° |
| CB | OG | HG | 109.5° | 114.0° |
| HB1C | CB | HB2C | 105.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C11 | 179.9° | 180.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| N1 | C2 | C3 | O3 | 179.2° | 179.9° |
| C2 | N1 | C9 | C8 | 179.4° | 180.0° |
| C2 | N1 | C9 | C10 | 0.1° | 0.0° |
| N1 | C2 | C11 | O1 | 179.1° | 180.0° |
| N1 | C2 | C11 | N | 0.4° | 0.0° |
| C9 | N1 | C2 | C3 | 0.1° | 0.0° |
| C9 | N1 | C2 | C11 | 180.0° | 180.0° |
| N1 | C9 | C10 | C4 | 0.2° | 0.0° |
| N1 | C9 | C10 | C5 | 180.0° | 180.0° |
| N1 | C9 | C8 | C7 | 179.9° | 179.9° |
| N1 | C9 | C8 | C10 | 179.3° | 180.0° |
| N1 | C9 | C8 | H8 | 0.1° | 0.0° |
| C2 | C3 | C4 | O3 | 179.3° | 180.0° |
| C2 | C3 | C4 | C10 | 0.0° | 0.0° |
| C3 | C2 | C11 | O1 | 1.0° | 0.0° |
| C3 | C2 | C11 | N | 179.6° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | O3 | H3 | 0.2° | 90.0° |
| C11 | C2 | C3 | C4 | 180.0° | 180.0° |
| C11 | C2 | C3 | O3 | 0.7° | 0.0° |
| C2 | C11 | O1 | N | 179.3° | 180.0° |
| C2 | C11 | N | CA | 179.1° | 180.0° |
| C2 | C11 | N | H | 0.9° | 0.0° |
| C3 | C4 | C10 | H4 | 180.0° | 179.9° |
| C3 | C4 | C10 | C5 | 179.9° | 180.0° |
| C3 | C4 | C10 | C9 | 0.1° | 0.0° |
| C4 | C3 | O3 | H3 | 179.5° | 90.1° |
| O3 | C3 | C4 | C10 | 179.3° | 180.0° |
| O3 | C3 | C4 | H4 | 0.7° | 0.0° |
| C4 | C10 | C5 | C6 | 179.7° | 180.0° |
| C4 | C10 | C5 | C9 | 179.8° | 179.9° |
| C4 | C10 | C9 | C8 | 179.4° | 180.0° |
| C4 | C10 | C5 | H5 | 0.3° | 0.0° |
| C6 | C5 | C10 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C10 | C9 | 0.4° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C10 | C9 | C8 | 0.8° | 0.0° |
| C5 | C10 | C4 | H4 | 0.0° | 0.0° |
| C10 | C5 | C6 | H6 | 179.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.6° | 0.1° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C9 | C10 | C4 | H4 | 179.9° | 179.9° |
| C9 | C10 | C5 | H5 | 179.5° | 180.0° |
| C10 | C9 | C8 | H8 | 179.4° | 180.0° |
| O1 | C11 | N | CA | 0.3° | 0.0° |
| O1 | C11 | N | H | 179.7° | 180.0° |
| C11 | N | CA | H | 180.0° | 180.0° |
| C11 | N | CA | C | 104.2° | 155.0° |
| C11 | N | CA | CB | 138.0° | 85.0° |
| C11 | N | CA | HA | 11.8° | 35.0° |
| N | CA | C | CB | 116.6° | 120.0° |
| N | CA | C | HA | 117.2° | 120.0° |
| N | CA | CB | HA | 117.3° | 120.0° |
| N | CA | C | O | 160.4° | 0.0° |
| N | CA | C | OXT | 20.1° | 180.0° |
| N | CA | CB | OG | 62.9° | 65.0° |
| N | CA | CB | HB1C | 57.1° | 55.0° |
| N | CA | CB | HB2C | 175.2° | 174.9° |
| C | CA | CB | HA | 116.1° | 120.0° |
| CA | C | O | OXT | 179.6° | 180.0° |
| C | CA | CB | OG | 63.7° | 55.0° |
| C | CA | N | H | 75.8° | 25.0° |
| C | CA | CB | HB1C | 176.3° | 175.0° |
| C | CA | CB | HB2C | 58.2° | 65.1° |
| CA | C | OXT | HXT | 179.6° | 180.0° |
| CB | CA | C | O | 43.7° | 120.0° |
| CB | CA | C | OXT | 136.7° | 60.0° |
| CA | CB | OG | HB1C | 120.0° | 120.0° |
| CA | CB | OG | HB2C | 121.9° | 120.0° |
| CB | CA | N | H | 42.0° | 95.0° |
| CA | CB | HB1C | HB2C | 122.1° | 119.9° |
| CA | CB | OG | HG | 57.4° | 180.0° |
| O | C | CA | HA | 82.4° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 97.1° | 60.0° |
| OG | CB | CA | HA | 179.9° | 175.0° |
| OG | CB | HB1C | HB2C | 122.1° | 120.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| H | N | CA | HA | 168.2° | 145.0° |
| HA | CA | CB | HB1C | 60.1° | 65.0° |
| HA | CA | CB | HB2C | 57.9° | 55.0° |
| HB1C | CB | OG | HG | 62.6° | 60.0° |
| HB2C | CB | OG | HG | 179.3° | 60.0° |
