UBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C10 | sing | 1.35Å | 1.26Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C10 | O2 | doub | 1.21Å | 1.25Å | |
| C10 | C22 | sing | 1.48Å | 1.50Å | |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.48Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C21 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | N6 | sing | 1.46Å | 1.47Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N6 | C5 | sing | 1.35Å | 1.40Å | Aromatic |
| N6 | C1 | sing | 1.35Å | 1.40Å | Aromatic |
| C5 | O8 | doub | 1.22Å | 1.25Å | |
| C5 | N4 | sing | 1.35Å | 1.42Å | Aromatic |
| C1 | O7 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | N4 | sing | 1.37Å | 1.34Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | CB | sing | 1.47Å | 1.47Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.50Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| C | OXT | doub | 1.21Å | 1.26Å | |
| O | HO | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O1 | HO1 | 109.5° | 120.0° |
| O1 | C10 | O2 | 123.0° | 120.0° |
| O1 | C10 | C22 | 118.8° | 120.0° |
| O2 | C10 | C22 | 118.1° | 120.0° |
| C10 | C22 | C23 | 121.0° | 120.2° |
| C10 | C22 | C21 | 120.8° | 120.2° |
| C23 | C22 | C21 | 118.1° | 119.7° |
| C22 | C23 | C24 | 119.4° | 119.8° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| C22 | C21 | C26 | 120.3° | 119.8° |
| C22 | C21 | C17 | 119.4° | 120.1° |
| C24 | C23 | H23 | 120.3° | 120.1° |
| C23 | C24 | C25 | 121.7° | 120.2° |
| C23 | C24 | H24 | 119.1° | 119.9° |
| C25 | C24 | H24 | 119.2° | 119.9° |
| C24 | C25 | C26 | 120.7° | 120.3° |
| C24 | C25 | H25 | 119.6° | 119.8° |
| C26 | C25 | H25 | 119.6° | 119.9° |
| C25 | C26 | C21 | 119.7° | 120.2° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| C21 | C26 | H26 | 120.1° | 119.9° |
| C26 | C21 | C17 | 120.3° | 120.1° |
| C21 | C17 | N6 | 113.0° | 109.5° |
| C21 | C17 | H171 | 107.5° | 109.4° |
| C21 | C17 | H172 | 108.3° | 109.5° |
| N6 | C17 | H171 | 107.5° | 109.5° |
| N6 | C17 | H172 | 108.3° | 109.5° |
| C17 | N6 | C5 | 124.0° | 119.9° |
| C17 | N6 | C1 | 116.7° | 119.9° |
| H171 | C17 | H172 | 112.3° | 109.5° |
| C5 | N6 | C1 | 119.3° | 120.2° |
| N6 | C5 | O8 | 120.9° | 119.6° |
| N6 | C5 | N4 | 118.4° | 120.9° |
| N6 | C1 | O7 | 116.9° | 120.3° |
| N6 | C1 | C2 | 121.2° | 119.4° |
| O8 | C5 | N4 | 120.7° | 119.5° |
| C5 | N4 | C3 | 121.0° | 120.6° |
| C5 | N4 | CB | 119.5° | 119.7° |
| O7 | C1 | C2 | 121.9° | 120.3° |
| C1 | C2 | C3 | 118.8° | 119.1° |
| C1 | C2 | H2 | 120.6° | 120.5° |
| C3 | C2 | H2 | 120.6° | 120.4° |
| C2 | C3 | N4 | 121.4° | 119.6° |
| C2 | C3 | H3 | 119.3° | 120.2° |
| N4 | C3 | H3 | 119.3° | 120.2° |
| C3 | N4 | CB | 119.4° | 119.7° |
| N4 | CB | CA | 106.6° | 109.5° |
| N4 | CB | HB1 | 111.0° | 109.5° |
| N4 | CB | HB2 | 110.4° | 109.5° |
| CA | CB | HB1 | 111.1° | 109.4° |
| CA | CB | HB2 | 110.4° | 109.4° |
| CB | CA | N | 112.4° | 109.4° |
| CB | CA | C | 108.9° | 109.5° |
| CB | CA | HA | 108.0° | 109.5° |
| HB1 | CB | HB2 | 107.3° | 109.5° |
| N | CA | C | 109.9° | 109.5° |
| N | CA | HA | 107.0° | 109.4° |
| CA | N | HN1 | 109.5° | 106.7° |
| CA | N | HN2 | 109.5° | 106.7° |
| C | CA | HA | 110.6° | 109.5° |
| CA | C | O | 118.0° | 120.0° |
| CA | C | OXT | 119.8° | 120.0° |
| HN1 | N | HN2 | 109.4° | 106.7° |
| O | C | OXT | 122.2° | 120.0° |
| C | O | HO | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C10 | O2 | C22 | 179.7° | 180.0° |
| O1 | C10 | C22 | C23 | 139.8° | 5.9° |
| O1 | C10 | C22 | C21 | 40.8° | 174.7° |
| HO1 | O1 | C10 | O2 | 0.0° | 0.0° |
| HO1 | O1 | C10 | C22 | 179.7° | 179.9° |
| O2 | C10 | C22 | C23 | 40.5° | 174.2° |
| O2 | C10 | C22 | C21 | 139.0° | 5.3° |
| C10 | C22 | C23 | C21 | 179.4° | 179.4° |
| C10 | C22 | C23 | C24 | 179.6° | 180.0° |
| C10 | C22 | C23 | H23 | 0.5° | 0.3° |
| C10 | C22 | C21 | C26 | 179.9° | 180.0° |
| C10 | C22 | C21 | C17 | 0.7° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 0.1° | 0.3° |
| C22 | C23 | C24 | H24 | 179.9° | 179.7° |
| C23 | C22 | C21 | C26 | 0.6° | 0.6° |
| C23 | C22 | C21 | C17 | 179.9° | 179.7° |
| C21 | C22 | C23 | C24 | 0.1° | 0.6° |
| C21 | C22 | C23 | H23 | 179.9° | 179.7° |
| C22 | C21 | C26 | C25 | 0.9° | 0.3° |
| C22 | C21 | C26 | C17 | 179.3° | 179.7° |
| C22 | C21 | C26 | H26 | 179.1° | 179.7° |
| C22 | C21 | C17 | N6 | 150.5° | 177.6° |
| C22 | C21 | C17 | H171 | 32.0° | 62.4° |
| C22 | C21 | C17 | H172 | 89.5° | 57.6° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H25 | 179.9° | 179.9° |
| H23 | C23 | C24 | C25 | 179.8° | 180.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C21 | 0.6° | 0.0° |
| C24 | C25 | C26 | H26 | 179.4° | 180.0° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.1° |
| C25 | C26 | C21 | H26 | 180.0° | 180.0° |
| C25 | C26 | C21 | C17 | 179.9° | 180.0° |
| H25 | C25 | C26 | C21 | 179.4° | 179.9° |
| H25 | C25 | C26 | H26 | 0.6° | 0.1° |
| C26 | C21 | C17 | N6 | 30.2° | 2.7° |
| C26 | C21 | C17 | H171 | 148.7° | 117.3° |
| C26 | C21 | C17 | H172 | 89.8° | 122.7° |
| H26 | C26 | C21 | C17 | 0.1° | 0.0° |
| C21 | C17 | N6 | H171 | 118.5° | 120.0° |
| C21 | C17 | N6 | H172 | 120.0° | 120.0° |
| C21 | C17 | H171 | H172 | 119.0° | 120.0° |
| C21 | C17 | N6 | C5 | 77.3° | 93.4° |
| C21 | C17 | N6 | C1 | 104.8° | 86.3° |
| N6 | C17 | H171 | H172 | 119.0° | 120.0° |
| C17 | N6 | C5 | C1 | 177.8° | 179.7° |
| C17 | N6 | C5 | O8 | 2.1° | 0.3° |
| C17 | N6 | C5 | N4 | 179.0° | 179.7° |
| C17 | N6 | C1 | O7 | 1.1° | 0.0° |
| C17 | N6 | C1 | C2 | 178.8° | 180.0° |
| H171 | C17 | N6 | C5 | 41.1° | 26.5° |
| H171 | C17 | N6 | C1 | 136.7° | 153.8° |
| H172 | C17 | N6 | C5 | 162.7° | 146.6° |
| H172 | C17 | N6 | C1 | 15.1° | 33.7° |
| N6 | C5 | O8 | N4 | 178.8° | 179.5° |
| C5 | N6 | C1 | O7 | 179.0° | 179.7° |
| C5 | N6 | C1 | C2 | 0.8° | 0.3° |
| N6 | C5 | N4 | C3 | 1.5° | 0.5° |
| N6 | C5 | N4 | CB | 178.9° | 179.8° |
| C1 | N6 | C5 | O8 | 179.9° | 180.0° |
| C1 | N6 | C5 | N4 | 1.3° | 0.5° |
| N6 | C1 | O7 | C2 | 179.8° | 180.0° |
| N6 | C1 | C2 | C3 | 0.6° | 0.0° |
| N6 | C1 | C2 | H2 | 179.4° | 180.0° |
| O8 | C5 | N4 | C3 | 179.7° | 180.0° |
| O8 | C5 | N4 | CB | 2.3° | 0.3° |
| C5 | N4 | C3 | C2 | 1.3° | 0.2° |
| C5 | N4 | C3 | CB | 177.4° | 179.8° |
| C5 | N4 | C3 | H3 | 178.7° | 179.7° |
| C5 | N4 | CB | CA | 79.1° | 90.3° |
| C5 | N4 | CB | HB1 | 159.8° | 149.8° |
| C5 | N4 | CB | HB2 | 40.9° | 29.7° |
| O7 | C1 | C2 | C3 | 179.3° | 180.0° |
| O7 | C1 | C2 | H2 | 0.7° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 0.8° | 0.0° |
| C1 | C2 | C3 | H3 | 179.2° | 180.0° |
| C2 | C3 | N4 | H3 | 180.0° | 179.9° |
| C2 | C3 | N4 | CB | 178.6° | 180.0° |
| H2 | C2 | C3 | N4 | 179.2° | 180.0° |
| H2 | C2 | C3 | H3 | 0.8° | 0.0° |
| C3 | N4 | CB | CA | 98.3° | 90.0° |
| C3 | N4 | CB | HB1 | 22.8° | 30.0° |
| C3 | N4 | CB | HB2 | 141.7° | 150.0° |
| H3 | C3 | N4 | CB | 1.4° | 0.0° |
| N4 | CB | CA | HB1 | 121.1° | 120.1° |
| N4 | CB | CA | HB2 | 120.0° | 120.0° |
| N4 | CB | HB1 | HB2 | 120.8° | 120.0° |
| N4 | CB | CA | N | 50.1° | 55.0° |
| N4 | CB | CA | C | 172.1° | 175.0° |
| N4 | CB | CA | HA | 67.7° | 64.9° |
| CA | CB | HB1 | HB2 | 120.8° | 119.9° |
| CB | CA | N | C | 121.5° | 120.0° |
| CB | CA | N | HA | 118.4° | 120.0° |
| CB | CA | C | HA | 118.6° | 120.0° |
| CB | CA | N | HN1 | 98.3° | 60.0° |
| CB | CA | N | HN2 | 21.7° | 53.8° |
| CB | CA | C | O | 119.7° | 80.0° |
| CB | CA | C | OXT | 60.0° | 100.0° |
| HB1 | CB | CA | N | 71.0° | 65.0° |
| HB1 | CB | CA | C | 51.0° | 54.9° |
| HB1 | CB | CA | HA | 171.2° | 175.0° |
| HB2 | CB | CA | N | 170.1° | 175.0° |
| HB2 | CB | CA | C | 67.9° | 65.0° |
| HB2 | CB | CA | HA | 52.3° | 55.0° |
| N | CA | C | HA | 117.9° | 120.0° |
| CA | N | HN1 | HN2 | 120.1° | 113.8° |
| N | CA | C | O | 3.8° | 160.0° |
| N | CA | C | OXT | 176.5° | 20.0° |
| C | CA | N | HN1 | 140.3° | 60.0° |
| C | CA | N | HN2 | 99.7° | 173.8° |
| CA | C | O | OXT | 179.7° | 180.0° |
| CA | C | O | HO | 179.7° | 180.0° |
| HA | CA | N | HN1 | 20.2° | 179.9° |
| HA | CA | N | HN2 | 140.2° | 66.2° |
| HA | CA | C | O | 121.7° | 40.0° |
| HA | CA | C | OXT | 58.6° | 140.0° |
| OXT | C | O | HO | 0.0° | 0.1° |
