U05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C1A | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C4A | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C4A | C5 | sing | 1.47Å | 1.52Å | |
| C4A | C1A | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | O13 | doub | 1.21Å | 1.23Å | |
| C5 | N6 | sing | 1.32Å | 1.34Å | |
| N6 | C12 | sing | 1.46Å | 1.48Å | |
| N6 | C6A | sing | 1.38Å | 1.44Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å | |
| C6A | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C6A | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | N | sing | 1.34Å | 1.46Å | |
| C9 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| N | O1 | sing | 1.22Å | 1.21Å | |
| N | O2 | doub | 1.22Å | 1.20Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | N11 | sing | 1.40Å | 1.41Å | |
| N11 | C14 | sing | 1.47Å | 1.50Å | |
| N11 | C1A | sing | 1.38Å | 1.40Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C1A | 118.6° | 121.9° |
| N1 | C2 | C3 | 122.3° | 121.2° |
| N1 | C2 | H2 | 117.7° | 119.4° |
| N1 | C1A | C4A | 121.9° | 120.3° |
| N1 | C1A | N11 | 119.4° | 120.1° |
| C3 | C2 | H2 | 120.0° | 119.4° |
| C2 | C3 | C4 | 119.1° | 119.5° |
| C2 | C3 | H3 | 120.4° | 120.3° |
| C4 | C3 | H3 | 120.4° | 120.2° |
| C3 | C4 | C4A | 119.4° | 118.3° |
| C3 | C4 | H4 | 120.1° | 120.8° |
| C4A | C4 | H4 | 120.5° | 120.9° |
| C4 | C4A | C5 | 119.0° | 120.1° |
| C4 | C4A | C1A | 118.6° | 118.8° |
| C5 | C4A | C1A | 122.1° | 121.1° |
| C4A | C5 | O13 | 117.8° | 117.1° |
| C4A | C5 | N6 | 121.7° | 125.8° |
| C4A | C1A | N11 | 118.6° | 119.6° |
| O13 | C5 | N6 | 120.5° | 117.1° |
| C5 | N6 | C12 | 119.4° | 116.4° |
| C5 | N6 | C6A | 127.1° | 127.1° |
| C12 | N6 | C6A | 113.5° | 116.5° |
| N6 | C12 | H121 | 119.4° | 109.5° |
| N6 | C12 | H122 | 108.6° | 109.5° |
| N6 | C12 | H123 | 108.6° | 109.5° |
| N6 | C6A | C7 | 118.9° | 118.7° |
| N6 | C6A | C11 | 121.6° | 121.5° |
| H121 | C12 | H122 | 108.7° | 109.4° |
| H121 | C12 | H123 | 108.6° | 109.5° |
| H122 | C12 | H123 | 101.4° | 109.4° |
| C7 | C6A | C11 | 119.5° | 119.8° |
| C6A | C7 | C8 | 120.5° | 120.7° |
| C6A | C7 | H7 | 120.1° | 119.6° |
| C6A | C11 | C10 | 119.7° | 120.1° |
| C6A | C11 | N11 | 119.4° | 120.9° |
| C8 | C7 | H7 | 119.4° | 119.7° |
| C7 | C8 | C9 | 120.0° | 120.1° |
| C7 | C8 | H8 | 119.8° | 119.9° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | N | 120.0° | 120.2° |
| C8 | C9 | C10 | 119.8° | 119.5° |
| N | C9 | C10 | 120.2° | 120.3° |
| C9 | N | O1 | 117.7° | 120.0° |
| C9 | N | O2 | 116.7° | 120.0° |
| C9 | C10 | C11 | 120.5° | 119.8° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| O1 | N | O2 | 125.5° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.1° |
| C10 | C11 | N11 | 120.8° | 119.0° |
| C11 | N11 | C14 | 115.4° | 120.4° |
| C11 | N11 | C1A | 114.4° | 119.2° |
| C14 | N11 | C1A | 114.4° | 120.4° |
| N11 | C14 | C15 | 114.4° | 109.5° |
| N11 | C14 | H141 | 110.4° | 109.5° |
| N11 | C14 | H142 | 110.4° | 109.5° |
| C15 | C14 | H141 | 110.4° | 109.5° |
| C15 | C14 | H142 | 110.4° | 109.5° |
| C14 | C15 | H151 | 114.4° | 109.4° |
| C14 | C15 | H152 | 110.4° | 109.5° |
| C14 | C15 | H153 | 110.4° | 109.4° |
| H141 | C14 | H142 | 99.9° | 109.5° |
| H151 | C15 | H152 | 110.4° | 109.5° |
| H151 | C15 | H153 | 110.4° | 109.5° |
| H152 | C15 | H153 | 99.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 0.0° | 1.2° |
| N1 | C2 | C3 | H3 | 180.0° | 178.8° |
| C2 | N1 | C1A | C4A | 0.1° | 2.5° |
| C2 | N1 | C1A | N11 | 178.4° | 176.7° |
| C1A | N1 | C2 | C3 | 0.0° | 0.2° |
| C1A | N1 | C2 | H2 | 180.0° | 179.9° |
| N1 | C1A | C4A | C4 | 0.3° | 3.4° |
| N1 | C1A | C4A | C5 | 173.7° | 176.2° |
| N1 | C1A | C4A | N11 | 178.3° | 179.2° |
| N1 | C1A | N11 | C11 | 114.9° | 119.2° |
| N1 | C1A | N11 | C14 | 21.3° | 60.6° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C4A | 0.1° | 0.2° |
| C2 | C3 | C4 | H4 | 179.8° | 179.7° |
| H2 | C2 | C3 | C4 | 180.0° | 178.7° |
| H2 | C2 | C3 | H3 | 0.0° | 1.2° |
| C3 | C4 | C4A | H4 | 180.0° | 179.9° |
| C3 | C4 | C4A | C5 | 173.9° | 177.6° |
| C3 | C4 | C4A | C1A | 0.3° | 2.1° |
| H3 | C3 | C4 | C4A | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.2° |
| C4 | C4A | C5 | C1A | 173.9° | 179.6° |
| C4 | C4A | C5 | O13 | 35.6° | 38.6° |
| C4 | C4A | C5 | N6 | 144.1° | 141.2° |
| C4 | C4A | C1A | N11 | 178.6° | 175.8° |
| H4 | C4 | C4A | C5 | 6.1° | 2.3° |
| H4 | C4 | C4A | C1A | 179.7° | 178.1° |
| C4A | C5 | O13 | N6 | 179.6° | 179.8° |
| C4A | C5 | N6 | C12 | 178.4° | 178.8° |
| C4A | C5 | N6 | C6A | 0.0° | 1.0° |
| C5 | C4A | C1A | N11 | 4.6° | 4.6° |
| C1A | C4A | C5 | O13 | 138.4° | 141.0° |
| C1A | C4A | C5 | N6 | 42.0° | 39.2° |
| C4A | C1A | N11 | C11 | 66.8° | 60.0° |
| C4A | C1A | N11 | C14 | 157.0° | 120.2° |
| O13 | C5 | N6 | C12 | 1.2° | 1.3° |
| O13 | C5 | N6 | C6A | 179.6° | 178.8° |
| C5 | N6 | C12 | C6A | 178.6° | 179.9° |
| C5 | N6 | C12 | H121 | 180.0° | 0.1° |
| C5 | N6 | C12 | H122 | 54.7° | 119.9° |
| C5 | N6 | C12 | H123 | 54.7° | 120.1° |
| C5 | N6 | C6A | C7 | 143.6° | 142.1° |
| C5 | N6 | C6A | C11 | 39.2° | 40.2° |
| N6 | C12 | H121 | H122 | 125.2° | 120.0° |
| N6 | C12 | H121 | H123 | 125.3° | 120.1° |
| N6 | C12 | H122 | H123 | 114.3° | 120.0° |
| C12 | N6 | C6A | C7 | 34.9° | 38.0° |
| C12 | N6 | C6A | C11 | 142.3° | 139.6° |
| C6A | N6 | C12 | H121 | 1.4° | 179.9° |
| C6A | N6 | C12 | H122 | 123.9° | 60.0° |
| C6A | N6 | C12 | H123 | 126.6° | 60.0° |
| N6 | C6A | C7 | C11 | 177.2° | 177.7° |
| N6 | C6A | C7 | C8 | 177.5° | 175.9° |
| N6 | C6A | C7 | H7 | 2.5° | 4.0° |
| N6 | C6A | C11 | C10 | 177.6° | 175.1° |
| N6 | C6A | C11 | N11 | 0.0° | 5.1° |
| H121 | C12 | H122 | H123 | 114.4° | 119.9° |
| C6A | C7 | C8 | H7 | 180.0° | 179.9° |
| C6A | C7 | C8 | C9 | 0.1° | 0.3° |
| C6A | C7 | C8 | H8 | 179.9° | 179.6° |
| C7 | C6A | C11 | C10 | 0.5° | 2.5° |
| C7 | C6A | C11 | N11 | 177.1° | 177.2° |
| C11 | C6A | C7 | C8 | 0.3° | 1.8° |
| C11 | C6A | C7 | H7 | 179.7° | 178.3° |
| C6A | C11 | C10 | C9 | 0.2° | 1.2° |
| C6A | C11 | C10 | N11 | 177.6° | 179.8° |
| C6A | C11 | C10 | H10 | 179.7° | 178.8° |
| C6A | C11 | N11 | C14 | 154.1° | 119.0° |
| C6A | C11 | N11 | C1A | 70.1° | 61.2° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | N | 179.9° | 178.5° |
| C7 | C8 | C9 | C10 | 0.4° | 1.6° |
| H7 | C7 | C8 | C9 | 179.9° | 179.7° |
| H7 | C7 | C8 | H8 | 0.1° | 0.4° |
| C8 | C9 | N | C10 | 179.7° | 180.0° |
| C8 | C9 | N | O1 | 178.5° | 0.0° |
| C8 | C9 | N | O2 | 2.4° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.8° |
| C8 | C9 | C10 | H10 | 179.9° | 179.2° |
| H8 | C8 | C9 | N | 0.1° | 1.6° |
| H8 | C8 | C9 | C10 | 179.7° | 178.3° |
| C9 | N | O1 | O2 | 179.0° | 179.9° |
| N | C9 | C10 | C11 | 179.9° | 179.2° |
| N | C9 | C10 | H10 | 0.1° | 0.8° |
| C10 | C9 | N | O1 | 1.8° | 179.9° |
| C10 | C9 | N | O2 | 177.4° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N11 | 177.3° | 178.6° |
| C10 | C11 | N11 | C14 | 23.5° | 61.2° |
| C10 | C11 | N11 | C1A | 112.3° | 118.5° |
| H10 | C10 | C11 | N11 | 2.7° | 1.5° |
| C11 | N11 | C14 | C1A | 135.8° | 179.8° |
| C11 | N11 | C14 | C15 | 115.6° | 90.0° |
| C11 | N11 | C14 | H141 | 119.1° | 30.0° |
| C11 | N11 | C14 | H142 | 9.7° | 150.0° |
| N11 | C14 | C15 | H141 | 125.2° | 120.0° |
| N11 | C14 | C15 | H142 | 125.3° | 120.0° |
| N11 | C14 | H141 | H142 | 116.3° | 120.0° |
| N11 | C14 | C15 | H151 | 180.0° | 180.0° |
| N11 | C14 | C15 | H152 | 54.7° | 60.0° |
| N11 | C14 | C15 | H153 | 54.7° | 60.1° |
| C1A | N11 | C14 | C15 | 108.6° | 90.3° |
| C1A | N11 | C14 | H141 | 16.6° | 149.7° |
| C1A | N11 | C14 | H142 | 126.1° | 29.8° |
| C15 | C14 | H141 | H142 | 116.3° | 120.0° |
| C14 | C15 | H151 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H153 | 125.2° | 119.9° |
| C14 | C15 | H152 | H153 | 116.2° | 120.0° |
| H141 | C14 | C15 | H151 | 54.7° | 60.0° |
| H141 | C14 | C15 | H152 | 180.0° | 60.0° |
| H141 | C14 | C15 | H153 | 70.5° | 180.0° |
| H142 | C14 | C15 | H151 | 54.7° | 60.0° |
| H142 | C14 | C15 | H152 | 70.6° | 180.0° |
| H142 | C14 | C15 | H153 | 180.0° | 60.0° |
| H151 | C15 | H152 | H153 | 116.3° | 120.1° |
