U1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.54Å | 1.50Å | |
| C13 | N2 | sing | 1.48Å | 1.46Å | |
| C14 | C15 | sing | 1.55Å | 1.54Å | |
| C15 | C16 | sing | 1.55Å | 1.54Å | |
| C16 | N2 | sing | 1.48Å | 1.44Å | |
| N2 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C9 | sing | 1.51Å | 1.41Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.40Å | |
| C5 | C4 | doub | 1.36Å | 1.40Å | |
| C5 | N1 | sing | 1.37Å | 1.39Å | |
| C4 | C3 | sing | 1.46Å | 1.38Å | |
| C3 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.42Å | 1.42Å | Aromatic |
| C17 | C21 | sing | 1.51Å | 1.43Å | |
| C17 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.41Å | |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | N2 | 103.1° | 107.0° |
| C13 | C14 | C15 | 96.0° | 105.1° |
| C14 | C13 | H131 | 111.0° | 110.0° |
| C14 | C13 | H132 | 111.0° | 109.9° |
| C13 | C14 | H141 | 112.7° | 110.3° |
| C13 | C14 | H142 | 112.7° | 110.3° |
| C13 | N2 | C16 | 108.4° | 105.8° |
| C13 | N2 | C12 | 92.5° | 111.0° |
| N2 | C13 | H131 | 111.1° | 110.0° |
| N2 | C13 | H132 | 111.1° | 109.9° |
| C14 | C15 | C16 | 104.5° | 102.9° |
| C15 | C14 | H141 | 112.7° | 110.4° |
| C15 | C14 | H142 | 112.7° | 110.3° |
| C14 | C15 | H151 | 110.7° | 110.7° |
| C14 | C15 | H152 | 110.7° | 110.7° |
| C15 | C16 | N2 | 102.8° | 103.3° |
| C16 | C15 | H151 | 110.7° | 110.8° |
| C16 | C15 | H152 | 110.7° | 110.8° |
| C15 | C16 | H161 | 111.1° | 110.6° |
| C15 | C16 | H162 | 111.1° | 110.7° |
| C16 | N2 | C12 | 106.0° | 111.0° |
| N2 | C16 | H161 | 111.1° | 110.7° |
| N2 | C16 | H162 | 111.1° | 110.7° |
| N2 | C12 | C9 | 119.7° | 109.5° |
| N2 | C12 | H121 | 106.8° | 109.5° |
| N2 | C12 | H122 | 106.9° | 109.4° |
| C12 | C9 | C10 | 122.0° | 119.9° |
| C12 | C9 | C8 | 119.2° | 119.8° |
| C9 | C12 | H121 | 106.9° | 109.5° |
| C9 | C12 | H122 | 106.8° | 109.5° |
| C10 | C9 | C8 | 118.4° | 120.3° |
| C9 | C10 | C11 | 121.5° | 120.2° |
| C9 | C10 | H10 | 119.3° | 119.9° |
| C9 | C8 | C7 | 119.9° | 120.1° |
| C9 | C8 | H8 | 120.0° | 119.9° |
| C10 | C11 | C6 | 120.5° | 119.9° |
| C11 | C10 | H10 | 119.3° | 119.9° |
| C10 | C11 | H11 | 119.7° | 120.1° |
| C11 | C6 | C7 | 117.4° | 119.7° |
| C11 | C6 | C5 | 124.1° | 120.2° |
| C6 | C11 | H11 | 119.8° | 120.0° |
| C8 | C7 | C6 | 122.1° | 119.9° |
| C7 | C8 | H8 | 120.0° | 119.9° |
| C8 | C7 | H7 | 119.0° | 120.0° |
| C7 | C6 | C5 | 117.7° | 120.2° |
| C6 | C7 | H7 | 118.9° | 120.1° |
| C6 | C5 | C4 | 119.6° | 118.9° |
| C6 | C5 | N1 | 121.1° | 119.0° |
| C4 | C5 | N1 | 118.3° | 122.1° |
| C5 | C4 | C3 | 121.5° | 119.4° |
| C5 | C4 | H4 | 119.2° | 120.3° |
| C5 | N1 | C1 | 122.4° | 122.2° |
| C5 | N1 | H1 | 118.8° | 118.9° |
| C4 | C3 | C17 | 120.1° | 121.9° |
| C4 | C3 | C2 | 118.5° | 118.5° |
| C3 | C4 | H4 | 119.3° | 120.3° |
| C17 | C3 | C2 | 121.4° | 119.7° |
| C3 | C17 | C21 | 122.7° | 120.2° |
| C3 | C17 | C18 | 118.6° | 119.7° |
| C3 | C2 | C20 | 118.6° | 119.6° |
| C3 | C2 | C1 | 120.4° | 118.5° |
| C21 | C17 | C18 | 118.6° | 120.1° |
| C17 | C21 | H211 | 109.5° | 109.5° |
| C17 | C21 | H212 | 109.5° | 109.5° |
| C17 | C21 | H213 | 109.5° | 109.4° |
| C17 | C18 | C19 | 119.8° | 120.9° |
| C17 | C18 | H18 | 120.1° | 119.6° |
| C18 | C19 | C20 | 121.4° | 120.8° |
| C19 | C18 | H18 | 120.1° | 119.5° |
| C18 | C19 | H19 | 119.3° | 119.7° |
| C19 | C20 | C2 | 120.1° | 119.4° |
| C20 | C19 | H19 | 119.3° | 119.6° |
| C19 | C20 | H20 | 120.0° | 120.3° |
| C20 | C2 | C1 | 121.0° | 121.9° |
| C2 | C20 | H20 | 119.9° | 120.3° |
| C2 | C1 | O1 | 124.4° | 120.3° |
| C2 | C1 | N1 | 118.7° | 119.4° |
| O1 | C1 | N1 | 116.8° | 120.3° |
| C1 | N1 | H1 | 118.8° | 118.9° |
| H131 | C13 | H132 | 109.5° | 110.0° |
| H141 | C14 | H142 | 109.4° | 110.3° |
| H151 | C15 | H152 | 109.4° | 110.8° |
| H161 | C16 | H162 | 109.4° | 110.7° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | N2 | H131 | 119.0° | 119.4° |
| C14 | C13 | N2 | H132 | 119.0° | 119.3° |
| C13 | C14 | C15 | H141 | 117.7° | 119.0° |
| C13 | C14 | C15 | H142 | 117.7° | 118.9° |
| C13 | C14 | C15 | C16 | 43.3° | 22.0° |
| C14 | C13 | N2 | C16 | 37.7° | 25.3° |
| C14 | C13 | N2 | C12 | 145.5° | 145.8° |
| C14 | C13 | H131 | H132 | 122.9° | 121.2° |
| C13 | C14 | H141 | H142 | 126.3° | 122.1° |
| C13 | C14 | C15 | H151 | 75.9° | 140.4° |
| C13 | C14 | C15 | H152 | 162.5° | 96.4° |
| N2 | C13 | C14 | C15 | 48.4° | 1.2° |
| C13 | N2 | C16 | C15 | 8.6° | 39.2° |
| C13 | N2 | C16 | C12 | 98.3° | 120.5° |
| C13 | N2 | C12 | C9 | 164.7° | 170.0° |
| N2 | C13 | H131 | H132 | 123.0° | 121.2° |
| N2 | C13 | C14 | H141 | 166.1° | 120.2° |
| N2 | C13 | C14 | H142 | 69.3° | 117.7° |
| C13 | N2 | C16 | H161 | 110.4° | 79.3° |
| C13 | N2 | C16 | H162 | 127.5° | 157.6° |
| C13 | N2 | C12 | H121 | 43.2° | 49.9° |
| C13 | N2 | C12 | H122 | 73.9° | 70.0° |
| C14 | C15 | C16 | H151 | 119.2° | 118.3° |
| C14 | C15 | C16 | H152 | 119.2° | 118.4° |
| C14 | C15 | C16 | N2 | 22.6° | 37.4° |
| C15 | C14 | C13 | H131 | 167.4° | 120.6° |
| C15 | C14 | C13 | H132 | 70.6° | 118.1° |
| C15 | C14 | H141 | H142 | 126.3° | 122.1° |
| C14 | C15 | H151 | H152 | 122.3° | 123.2° |
| C14 | C15 | C16 | H161 | 141.6° | 81.0° |
| C14 | C15 | C16 | H162 | 96.3° | 155.9° |
| C15 | C16 | N2 | H161 | 119.0° | 118.4° |
| C15 | C16 | N2 | H162 | 118.9° | 118.5° |
| C15 | C16 | N2 | C12 | 106.9° | 159.7° |
| C16 | C15 | C14 | H141 | 161.0° | 97.0° |
| C16 | C15 | C14 | H142 | 74.4° | 140.9° |
| C16 | C15 | H151 | H152 | 122.3° | 123.3° |
| C15 | C16 | H161 | H162 | 123.1° | 123.0° |
| C16 | N2 | C12 | C9 | 85.4° | 72.6° |
| C16 | N2 | C13 | H131 | 156.7° | 144.7° |
| C16 | N2 | C13 | H132 | 81.2° | 94.0° |
| N2 | C16 | C15 | H151 | 96.6° | 155.8° |
| N2 | C16 | C15 | H152 | 141.8° | 80.9° |
| N2 | C16 | H161 | H162 | 123.1° | 123.1° |
| C16 | N2 | C12 | H121 | 153.1° | 167.4° |
| C16 | N2 | C12 | H122 | 36.0° | 47.4° |
| N2 | C12 | C9 | H121 | 121.4° | 120.0° |
| N2 | C12 | C9 | H122 | 121.4° | 120.0° |
| N2 | C12 | C9 | C10 | 100.3° | 90.0° |
| N2 | C12 | C9 | C8 | 87.3° | 90.3° |
| C12 | N2 | C13 | H131 | 95.5° | 94.8° |
| C12 | N2 | C13 | H132 | 26.5° | 26.5° |
| C12 | N2 | C16 | H161 | 12.1° | 41.3° |
| C12 | N2 | C16 | H162 | 134.2° | 81.8° |
| N2 | C12 | H121 | H122 | 115.4° | 120.0° |
| C12 | C9 | C10 | C8 | 172.5° | 179.7° |
| C12 | C9 | C10 | C11 | 175.5° | 179.9° |
| C12 | C9 | C8 | C7 | 175.5° | 180.0° |
| C9 | C12 | H121 | H122 | 115.4° | 120.0° |
| C12 | C9 | C10 | H10 | 4.5° | 0.0° |
| C12 | C9 | C8 | H8 | 4.5° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.7° | 0.1° |
| C10 | C9 | C8 | C7 | 2.9° | 0.3° |
| C10 | C9 | C12 | H121 | 138.3° | 30.0° |
| C10 | C9 | C12 | H122 | 21.2° | 150.0° |
| C10 | C9 | C8 | H8 | 177.1° | 179.7° |
| C9 | C10 | C11 | H11 | 179.3° | 180.0° |
| C8 | C9 | C10 | C11 | 3.1° | 0.2° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 1.1° | 0.1° |
| C8 | C9 | C12 | H121 | 34.1° | 149.7° |
| C8 | C9 | C12 | H122 | 151.2° | 29.7° |
| C8 | C9 | C10 | H10 | 176.9° | 179.7° |
| C9 | C8 | C7 | H7 | 178.9° | 180.0° |
| C10 | C11 | C6 | H11 | 180.0° | 179.9° |
| C10 | C11 | C6 | C7 | 4.6° | 0.3° |
| C10 | C11 | C6 | C5 | 174.0° | 180.0° |
| C11 | C6 | C7 | C8 | 4.9° | 0.2° |
| C11 | C6 | C7 | C5 | 170.1° | 179.7° |
| C11 | C6 | C5 | C4 | 19.6° | 180.0° |
| C11 | C6 | C5 | N1 | 171.8° | 0.3° |
| C6 | C11 | C10 | H10 | 179.3° | 180.0° |
| C11 | C6 | C7 | H7 | 175.1° | 179.7° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 174.9° | 180.0° |
| C7 | C6 | C5 | C4 | 149.7° | 0.2° |
| C7 | C6 | C5 | N1 | 18.9° | 180.0° |
| C6 | C7 | C8 | H8 | 178.8° | 180.0° |
| C7 | C6 | C11 | H11 | 175.4° | 179.8° |
| C6 | C5 | C4 | N1 | 168.9° | 179.7° |
| C6 | C5 | C4 | C3 | 174.1° | 180.0° |
| C6 | C5 | N1 | C1 | 175.1° | 179.7° |
| C5 | C6 | C11 | H11 | 6.0° | 0.0° |
| C5 | C6 | C7 | H7 | 5.1° | 0.0° |
| C6 | C5 | C4 | H4 | 5.9° | 0.0° |
| C6 | C5 | N1 | H1 | 4.9° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C17 | 176.8° | 180.0° |
| C5 | C4 | C3 | C2 | 2.7° | 0.0° |
| C4 | C5 | N1 | C1 | 6.3° | 0.6° |
| C4 | C5 | N1 | H1 | 173.7° | 179.8° |
| N1 | C5 | C4 | C3 | 5.2° | 0.2° |
| C5 | N1 | C1 | C2 | 4.8° | 0.6° |
| C5 | N1 | C1 | O1 | 177.3° | 179.7° |
| C5 | N1 | C1 | H1 | 180.0° | 179.7° |
| N1 | C5 | C4 | H4 | 174.8° | 179.8° |
| C4 | C3 | C17 | C2 | 179.4° | 180.0° |
| C4 | C3 | C17 | C21 | 0.2° | 0.0° |
| C4 | C3 | C17 | C18 | 179.7° | 180.0° |
| C4 | C3 | C2 | C20 | 178.9° | 180.0° |
| C4 | C3 | C2 | C1 | 1.1° | 0.0° |
| C3 | C17 | C21 | C18 | 179.5° | 180.0° |
| C3 | C17 | C18 | C19 | 0.8° | 0.0° |
| C17 | C3 | C2 | C20 | 1.7° | 0.1° |
| C17 | C3 | C2 | C1 | 178.4° | 180.0° |
| C17 | C3 | C4 | H4 | 3.2° | 0.0° |
| C3 | C17 | C21 | H211 | 90.2° | 90.0° |
| C3 | C17 | C21 | H212 | 149.7° | 150.0° |
| C3 | C17 | C21 | H213 | 29.8° | 30.0° |
| C3 | C17 | C18 | H18 | 179.3° | 180.0° |
| C2 | C3 | C17 | C21 | 179.6° | 179.9° |
| C2 | C3 | C17 | C18 | 0.8° | 0.0° |
| C3 | C2 | C20 | C19 | 0.9° | 0.1° |
| C3 | C2 | C20 | C1 | 180.0° | 179.9° |
| C3 | C2 | C1 | O1 | 179.8° | 180.0° |
| C3 | C2 | C1 | N1 | 2.1° | 0.3° |
| C2 | C3 | C4 | H4 | 177.3° | 180.0° |
| C3 | C2 | C20 | H20 | 179.1° | 179.9° |
| C21 | C17 | C18 | C19 | 178.8° | 180.0° |
| C17 | C21 | H211 | H212 | 120.0° | 120.1° |
| C17 | C21 | H211 | H213 | 120.0° | 119.9° |
| C17 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C17 | C18 | H18 | 1.2° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.6° | 0.0° |
| C18 | C17 | C21 | H211 | 90.2° | 90.0° |
| C18 | C17 | C21 | H212 | 29.8° | 30.0° |
| C18 | C17 | C21 | H213 | 149.8° | 150.0° |
| C17 | C18 | C19 | H19 | 178.5° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C2 | 0.7° | 0.0° |
| C18 | C19 | C20 | H20 | 179.3° | 179.9° |
| C19 | C20 | C2 | H20 | 180.0° | 180.0° |
| C19 | C20 | C2 | C1 | 179.2° | 180.0° |
| C20 | C19 | C18 | H18 | 178.5° | 180.0° |
| C20 | C2 | C1 | O1 | 0.2° | 0.0° |
| C20 | C2 | C1 | N1 | 177.9° | 179.7° |
| C2 | C20 | C19 | H19 | 179.3° | 179.9° |
| C2 | C1 | O1 | N1 | 177.8° | 179.7° |
| C2 | C1 | N1 | H1 | 175.2° | 179.8° |
| C1 | C2 | C20 | H20 | 0.8° | 0.0° |
| O1 | C1 | N1 | H1 | 2.7° | 0.0° |
| H131 | C13 | C14 | H141 | 74.9° | 120.4° |
| H131 | C13 | C14 | H142 | 49.7° | 1.7° |
| H132 | C13 | C14 | H141 | 47.2° | 0.9° |
| H132 | C13 | C14 | H142 | 171.7° | 123.0° |
| H141 | C14 | C15 | H151 | 41.8° | 21.4° |
| H141 | C14 | C15 | H152 | 79.7° | 144.6° |
| H142 | C14 | C15 | H151 | 166.4° | 100.7° |
| H142 | C14 | C15 | H152 | 44.8° | 22.5° |
| H151 | C15 | C16 | H161 | 22.3° | 37.3° |
| H151 | C15 | C16 | H162 | 144.4° | 85.8° |
| H152 | C15 | C16 | H161 | 99.2° | 160.6° |
| H152 | C15 | C16 | H162 | 22.9° | 37.6° |
| H10 | C10 | C11 | H11 | 0.7° | 0.1° |
| H8 | C8 | C7 | H7 | 1.2° | 0.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 1.5° | 0.0° |
| H19 | C19 | C20 | H20 | 0.7° | 0.1° |
