ICU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C1 | OXT | sing | 1.35Å | 1.37Å | |
| C1 | C2 | sing | 1.48Å | 1.41Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C2 | C3 | doub | 1.40Å | 1.36Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | N1 | sing | 1.40Å | 1.34Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | sing | 1.38Å | 1.34Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | O2 | sing | 1.45Å | 1.48Å | |
| C8 | C11 | sing | 1.51Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| O2 | C9 | sing | 1.34Å | 1.35Å | |
| C9 | O3 | doub | 1.21Å | 1.24Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C11 | O4 | doub | 1.21Å | 1.24Å | |
| C11 | O5 | sing | 1.34Å | 1.36Å | |
| O5 | C12 | sing | 1.45Å | 1.47Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | OXT | 114.8° | 120.0° |
| O1 | C1 | C2 | 123.6° | 120.0° |
| OXT | C1 | C2 | 121.1° | 120.0° |
| C1 | OXT | HXT | 114.7° | 120.0° |
| C1 | C2 | C3 | 118.6° | 120.1° |
| C1 | C2 | C7 | 123.0° | 120.1° |
| C3 | C2 | C7 | 118.4° | 119.8° |
| C2 | C3 | C4 | 120.2° | 119.7° |
| C2 | C3 | H3 | 118.4° | 120.2° |
| C2 | C7 | C6 | 119.9° | 120.0° |
| C2 | C7 | C8 | 122.6° | 120.0° |
| C4 | C3 | H3 | 121.4° | 120.1° |
| C3 | C4 | N1 | 120.0° | 120.0° |
| C3 | C4 | C5 | 121.2° | 120.0° |
| N1 | C4 | C5 | 118.7° | 120.0° |
| C4 | N1 | HN11 | 120.0° | 120.0° |
| C4 | N1 | HN12 | 108.5° | 120.0° |
| C4 | C5 | C6 | 119.6° | 120.2° |
| C4 | C5 | H5 | 121.7° | 119.9° |
| HN11 | N1 | HN12 | 108.4° | 120.0° |
| C6 | C5 | H5 | 118.7° | 119.9° |
| C5 | C6 | C7 | 120.5° | 120.2° |
| C5 | C6 | H6 | 117.5° | 119.9° |
| C7 | C6 | H6 | 122.0° | 119.9° |
| C6 | C7 | C8 | 116.5° | 120.0° |
| C7 | C8 | O2 | 109.4° | 109.5° |
| C7 | C8 | C11 | 111.5° | 109.5° |
| C7 | C8 | H8 | 107.9° | 109.4° |
| O2 | C8 | C11 | 108.9° | 109.4° |
| O2 | C8 | H8 | 110.6° | 109.4° |
| C8 | O2 | C9 | 120.5° | 120.0° |
| C11 | C8 | H8 | 108.5° | 109.5° |
| C8 | C11 | O4 | 118.5° | 120.0° |
| C8 | C11 | O5 | 120.1° | 119.9° |
| O2 | C9 | O3 | 124.1° | 120.0° |
| O2 | C9 | C10 | 116.9° | 120.0° |
| O3 | C9 | C10 | 118.2° | 120.0° |
| C9 | C10 | H101 | 116.9° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.6° | 109.5° |
| H102 | C10 | H103 | 100.6° | 109.5° |
| O4 | C11 | O5 | 121.0° | 120.0° |
| C11 | O5 | C12 | 117.5° | 119.9° |
| O5 | C12 | H121 | 117.5° | 109.4° |
| O5 | C12 | H122 | 109.3° | 109.5° |
| O5 | C12 | H123 | 109.3° | 109.5° |
| H121 | C12 | H122 | 109.3° | 109.4° |
| H121 | C12 | H123 | 109.3° | 109.5° |
| H122 | C12 | H123 | 100.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | OXT | C2 | 172.6° | 179.9° |
| O1 | C1 | OXT | HXT | 180.0° | 0.0° |
| O1 | C1 | C2 | C3 | 15.6° | 174.3° |
| O1 | C1 | C2 | C7 | 167.4° | 5.2° |
| OXT | C1 | C2 | C3 | 156.3° | 5.7° |
| OXT | C1 | C2 | C7 | 20.7° | 174.9° |
| C2 | C1 | OXT | HXT | 7.3° | 180.0° |
| C1 | C2 | C3 | C7 | 177.1° | 179.5° |
| C1 | C2 | C3 | C4 | 173.4° | 179.9° |
| C1 | C2 | C3 | H3 | 6.5° | 0.3° |
| C1 | C2 | C7 | C6 | 175.4° | 179.9° |
| C1 | C2 | C7 | C8 | 16.3° | 0.2° |
| C2 | C3 | C4 | H3 | 179.9° | 179.6° |
| C2 | C3 | C4 | N1 | 178.1° | 179.7° |
| C2 | C3 | C4 | C5 | 2.6° | 0.4° |
| C3 | C2 | C7 | C6 | 1.6° | 0.6° |
| C3 | C2 | C7 | C8 | 166.7° | 179.7° |
| C7 | C2 | C3 | C4 | 3.7° | 0.6° |
| C7 | C2 | C3 | H3 | 176.3° | 179.8° |
| C2 | C7 | C6 | C5 | 1.8° | 0.4° |
| C2 | C7 | C6 | C8 | 169.0° | 179.7° |
| C2 | C7 | C6 | H6 | 178.2° | 179.8° |
| C2 | C7 | C8 | O2 | 67.4° | 153.7° |
| C2 | C7 | C8 | C11 | 172.0° | 86.3° |
| C2 | C7 | C8 | H8 | 53.0° | 33.8° |
| C3 | C4 | N1 | C5 | 175.5° | 179.9° |
| C3 | C4 | N1 | HN11 | 180.0° | 180.0° |
| C3 | C4 | N1 | HN12 | 54.8° | 0.1° |
| C3 | C4 | C5 | C6 | 0.8° | 0.2° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| H3 | C3 | C4 | N1 | 2.0° | 0.1° |
| H3 | C3 | C4 | C5 | 177.4° | 180.0° |
| C4 | N1 | HN11 | HN12 | 125.3° | 180.0° |
| N1 | C4 | C5 | C6 | 174.6° | 180.0° |
| N1 | C4 | C5 | H5 | 5.4° | 0.1° |
| C5 | C4 | N1 | HN11 | 4.5° | 0.1° |
| C5 | C4 | N1 | HN12 | 129.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 3.0° | 0.1° |
| C4 | C5 | C6 | H6 | 177.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 170.8° | 179.9° |
| H5 | C5 | C6 | C7 | 177.0° | 180.0° |
| H5 | C5 | C6 | H6 | 3.0° | 0.1° |
| C6 | C7 | C8 | O2 | 101.3° | 26.0° |
| C6 | C7 | C8 | C11 | 19.2° | 94.0° |
| C6 | C7 | C8 | H8 | 138.3° | 146.0° |
| H6 | C6 | C7 | C8 | 9.2° | 0.1° |
| C7 | C8 | O2 | C11 | 122.1° | 120.0° |
| C7 | C8 | O2 | H8 | 118.8° | 120.0° |
| C7 | C8 | C11 | H8 | 118.7° | 120.0° |
| C7 | C8 | O2 | C9 | 139.1° | 150.0° |
| C7 | C8 | C11 | O4 | 110.5° | 120.0° |
| C7 | C8 | C11 | O5 | 76.5° | 60.0° |
| O2 | C8 | C11 | H8 | 120.5° | 120.0° |
| C8 | O2 | C9 | O3 | 1.5° | 0.0° |
| C8 | O2 | C9 | C10 | 168.0° | 180.0° |
| O2 | C8 | C11 | O4 | 10.4° | 0.0° |
| O2 | C8 | C11 | O5 | 162.6° | 180.0° |
| C11 | C8 | O2 | C9 | 98.8° | 90.0° |
| C8 | C11 | O4 | O5 | 173.0° | 180.0° |
| C8 | C11 | O5 | C12 | 178.8° | 180.0° |
| H8 | C8 | O2 | C9 | 20.4° | 30.0° |
| H8 | C8 | C11 | O4 | 130.8° | 120.0° |
| H8 | C8 | C11 | O5 | 42.2° | 60.0° |
| O2 | C9 | O3 | C10 | 169.3° | 180.0° |
| O2 | C9 | C10 | H101 | 180.0° | 180.0° |
| O2 | C9 | C10 | H102 | 54.7° | 60.0° |
| O2 | C9 | C10 | H103 | 54.7° | 60.0° |
| O3 | C9 | C10 | H101 | 9.9° | 0.0° |
| O3 | C9 | C10 | H102 | 135.2° | 120.0° |
| O3 | C9 | C10 | H103 | 115.4° | 120.0° |
| C9 | C10 | H101 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H103 | 125.3° | 120.1° |
| C9 | C10 | H102 | H103 | 115.3° | 120.0° |
| H101 | C10 | H102 | H103 | 115.3° | 120.0° |
| O4 | C11 | O5 | C12 | 6.0° | 0.0° |
| C11 | O5 | C12 | H121 | 180.0° | 180.0° |
| C11 | O5 | C12 | H122 | 54.7° | 60.1° |
| C11 | O5 | C12 | H123 | 54.8° | 60.0° |
| O5 | C12 | H121 | H122 | 125.3° | 119.9° |
| O5 | C12 | H121 | H123 | 125.2° | 120.0° |
| O5 | C12 | H122 | H123 | 115.1° | 120.1° |
| H121 | C12 | H122 | H123 | 115.1° | 120.0° |
