U0Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.55Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | N1 | sing | 1.48Å | 1.47Å | |
| N1 | C6 | sing | 1.38Å | 1.42Å | |
| C6 | N9 | sing | 1.36Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | N9 | sing | 1.47Å | 1.46Å | |
| N2 | C8 | trip | 1.14Å | 1.14Å | |
| N9 | C16 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C9 | sing | 1.47Å | 1.44Å | Aromatic |
| C16 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | N8 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| N8 | C11 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | N3 | sing | 1.39Å | 1.34Å | |
| C10 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | N5 | sing | 1.39Å | 1.40Å | |
| C15 | N7 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| N7 | N6 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | N5 | sing | 1.41Å | 1.42Å | |
| C12 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| N6 | C14 | sing | 1.46Å | 1.46Å | |
| N6 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 103.8° | 103.0° |
| C3 | C4 | C5 | 103.4° | 101.6° |
| C4 | C3 | H5 | 110.9° | 110.7° |
| C4 | C3 | H6 | 110.9° | 110.7° |
| C3 | C4 | H7 | 111.0° | 111.0° |
| C3 | C4 | H8 | 111.0° | 111.0° |
| C3 | C2 | C1 | 113.4° | 109.9° |
| C3 | C2 | N1 | 102.4° | 107.2° |
| C3 | C2 | H4 | 109.5° | 110.0° |
| C2 | C3 | H5 | 110.9° | 110.7° |
| C2 | C3 | H6 | 110.9° | 110.7° |
| C1 | C2 | N1 | 111.3° | 109.9° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.8° | 109.9° |
| C4 | C5 | N1 | 104.0° | 104.8° |
| C5 | C4 | H7 | 111.0° | 111.0° |
| C5 | C4 | H8 | 111.0° | 111.0° |
| C4 | C5 | H9 | 110.8° | 110.4° |
| C4 | C5 | H10 | 110.8° | 110.3° |
| C2 | N1 | C5 | 111.9° | 108.6° |
| C2 | N1 | C6 | 124.1° | 111.0° |
| N1 | C2 | H4 | 110.3° | 109.9° |
| C5 | N1 | C6 | 123.9° | 111.0° |
| N1 | C5 | H9 | 110.8° | 110.4° |
| N1 | C5 | H10 | 110.8° | 110.3° |
| N1 | C6 | N9 | 121.6° | 125.4° |
| N1 | C6 | C7 | 130.6° | 125.5° |
| N9 | C6 | C7 | 107.8° | 109.2° |
| C6 | N9 | C17 | 127.2° | 124.7° |
| C6 | N9 | C16 | 109.0° | 110.5° |
| C6 | C7 | C8 | 128.5° | 127.0° |
| C6 | C7 | C9 | 107.1° | 106.1° |
| C17 | N9 | C16 | 123.8° | 124.7° |
| N9 | C17 | H19 | 109.5° | 109.4° |
| N9 | C17 | H20 | 109.5° | 109.5° |
| N9 | C17 | H21 | 109.4° | 109.4° |
| N2 | C8 | C7 | 175.9° | 180.0° |
| N9 | C16 | C9 | 108.6° | 107.9° |
| N9 | C16 | N8 | 126.8° | 133.6° |
| C8 | C7 | C9 | 124.4° | 127.0° |
| C7 | C9 | C16 | 107.6° | 106.3° |
| C7 | C9 | C10 | 135.5° | 134.8° |
| C9 | C16 | N8 | 124.7° | 118.5° |
| C16 | C9 | C10 | 116.9° | 119.0° |
| C16 | N8 | C11 | 114.7° | 120.7° |
| C9 | C10 | N3 | 120.9° | 120.8° |
| C9 | C10 | N4 | 119.2° | 118.5° |
| N8 | C11 | N4 | 125.5° | 122.4° |
| N8 | C11 | N5 | 113.8° | 118.8° |
| N3 | C10 | N4 | 119.8° | 120.7° |
| C10 | N3 | H11 | 109.5° | 120.0° |
| C10 | N3 | H12 | 109.5° | 120.0° |
| C10 | N4 | C11 | 119.0° | 120.9° |
| N4 | C11 | N5 | 120.7° | 118.8° |
| C11 | N5 | C12 | 128.0° | 120.0° |
| C11 | N5 | H13 | 116.0° | 120.1° |
| N7 | C15 | C12 | 112.4° | 108.3° |
| C15 | N7 | N6 | 104.5° | 108.4° |
| N7 | C15 | H18 | 123.8° | 125.8° |
| C15 | C12 | N5 | 128.6° | 126.0° |
| C15 | C12 | C13 | 104.1° | 107.9° |
| C12 | C15 | H18 | 123.8° | 125.9° |
| N7 | N6 | C14 | 119.0° | 126.1° |
| N7 | N6 | C13 | 112.1° | 107.9° |
| N5 | C12 | C13 | 127.2° | 126.1° |
| C12 | N5 | H13 | 116.0° | 119.9° |
| C12 | C13 | N6 | 106.8° | 107.6° |
| C12 | C13 | H14 | 126.6° | 126.2° |
| C14 | N6 | C13 | 128.9° | 126.1° |
| N6 | C14 | H15 | 109.5° | 109.5° |
| N6 | C14 | H16 | 109.5° | 109.5° |
| N6 | C14 | H17 | 109.5° | 109.5° |
| N6 | C13 | H14 | 126.6° | 126.2° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 110.8° |
| H7 | C4 | H8 | 109.5° | 110.9° |
| H9 | C5 | H10 | 109.5° | 110.5° |
| H11 | N3 | H12 | 109.5° | 120.0° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.4° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.4° | 109.5° |
| H19 | C17 | H21 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H5 | 119.1° | 118.4° |
| C4 | C3 | C2 | H6 | 119.1° | 118.3° |
| C4 | C3 | C2 | C1 | 151.8° | 141.7° |
| C3 | C4 | C5 | H7 | 119.0° | 118.1° |
| C3 | C4 | C5 | H8 | 119.0° | 118.1° |
| C4 | C3 | C2 | N1 | 31.8° | 22.3° |
| C3 | C4 | C5 | N1 | 29.9° | 37.1° |
| C4 | C3 | C2 | H4 | 85.2° | 97.2° |
| C4 | C3 | H5 | H6 | 122.6° | 123.2° |
| C3 | C4 | H7 | H8 | 122.9° | 123.9° |
| C3 | C4 | C5 | H9 | 89.3° | 81.7° |
| C3 | C4 | C5 | H10 | 149.0° | 155.9° |
| C3 | C2 | C1 | N1 | 114.8° | 117.7° |
| C3 | C2 | C1 | H4 | 122.8° | 121.2° |
| C2 | C3 | C4 | C5 | 38.6° | 35.7° |
| C3 | C2 | N1 | H4 | 116.4° | 119.6° |
| C3 | C2 | N1 | C5 | 13.5° | 1.0° |
| C3 | C2 | N1 | C6 | 166.9° | 123.2° |
| C3 | C2 | C1 | H1 | 180.0° | 168.2° |
| C3 | C2 | C1 | H2 | 60.0° | 71.8° |
| C3 | C2 | C1 | H3 | 60.0° | 48.3° |
| C2 | C3 | H5 | H6 | 122.6° | 123.2° |
| C2 | C3 | C4 | H7 | 157.6° | 153.8° |
| C2 | C3 | C4 | H8 | 80.4° | 82.4° |
| C1 | C2 | N1 | H4 | 122.1° | 121.1° |
| C1 | C2 | N1 | C5 | 135.0° | 118.4° |
| C1 | C2 | N1 | C6 | 45.5° | 3.9° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 89.1° | 23.2° |
| C1 | C2 | C3 | H6 | 32.7° | 100.0° |
| C4 | C5 | N1 | C2 | 10.1° | 24.1° |
| C4 | C5 | N1 | H9 | 119.1° | 118.8° |
| C4 | C5 | N1 | H10 | 119.1° | 118.8° |
| C4 | C5 | N1 | C6 | 169.4° | 146.4° |
| C5 | C4 | C3 | H5 | 157.7° | 82.7° |
| C5 | C4 | C3 | H6 | 80.5° | 154.0° |
| C5 | C4 | H7 | H8 | 122.8° | 123.9° |
| C4 | C5 | H9 | H10 | 122.5° | 122.3° |
| C2 | N1 | C5 | C6 | 179.5° | 122.2° |
| C2 | N1 | C6 | N9 | 139.3° | 109.6° |
| C2 | N1 | C6 | C7 | 41.1° | 70.7° |
| N1 | C2 | C1 | H1 | 65.2° | 50.5° |
| N1 | C2 | C1 | H2 | 174.8° | 170.5° |
| N1 | C2 | C1 | H3 | 54.8° | 69.5° |
| N1 | C2 | C3 | H5 | 150.9° | 96.1° |
| N1 | C2 | C3 | H6 | 87.3° | 140.6° |
| C2 | N1 | C5 | H9 | 109.0° | 94.7° |
| C2 | N1 | C5 | H10 | 129.2° | 142.9° |
| C5 | N1 | C6 | N9 | 41.2° | 129.6° |
| C5 | N1 | C6 | C7 | 138.4° | 50.2° |
| C5 | N1 | C2 | H4 | 102.9° | 120.6° |
| N1 | C5 | C4 | H7 | 148.9° | 155.2° |
| N1 | C5 | C4 | H8 | 89.2° | 81.0° |
| N1 | C5 | H9 | H10 | 122.5° | 122.3° |
| N1 | C6 | N9 | C7 | 179.6° | 179.8° |
| N1 | C6 | N9 | C17 | 1.9° | 0.0° |
| N1 | C6 | N9 | C16 | 180.0° | 179.9° |
| N1 | C6 | C7 | C8 | 1.4° | 0.0° |
| N1 | C6 | C7 | C9 | 179.9° | 180.0° |
| C6 | N1 | C2 | H4 | 76.6° | 117.2° |
| C6 | N1 | C5 | H9 | 71.5° | 27.5° |
| C6 | N1 | C5 | H10 | 50.3° | 94.9° |
| C6 | N9 | C17 | C16 | 177.9° | 179.9° |
| N9 | C6 | C7 | C8 | 179.0° | 179.7° |
| N9 | C6 | C7 | C9 | 0.3° | 0.2° |
| C6 | N9 | C16 | C9 | 0.3° | 0.4° |
| C6 | N9 | C16 | N8 | 178.5° | 179.9° |
| C6 | N9 | C17 | H19 | 180.0° | 95.0° |
| C6 | N9 | C17 | H20 | 60.0° | 145.0° |
| C6 | N9 | C17 | H21 | 60.0° | 25.0° |
| C7 | C6 | N9 | C17 | 178.5° | 179.7° |
| C6 | C7 | C8 | N2 | 145.3° | 29.8° |
| C7 | C6 | N9 | C16 | 0.3° | 0.4° |
| C6 | C7 | C8 | C9 | 178.5° | 180.0° |
| C6 | C7 | C9 | C16 | 0.1° | 0.0° |
| C6 | C7 | C9 | C10 | 179.7° | 179.9° |
| C17 | N9 | C16 | C9 | 178.5° | 179.7° |
| C17 | N9 | C16 | N8 | 0.3° | 0.0° |
| N9 | C17 | H19 | H20 | 120.0° | 120.0° |
| N9 | C17 | H19 | H21 | 120.0° | 120.0° |
| N9 | C17 | H20 | H21 | 120.0° | 120.0° |
| N2 | C8 | C7 | C9 | 33.3° | 150.1° |
| N9 | C16 | C9 | C7 | 0.1° | 0.2° |
| N9 | C16 | C9 | N8 | 178.8° | 179.8° |
| N9 | C16 | C9 | C10 | 180.0° | 179.7° |
| N9 | C16 | N8 | C11 | 179.5° | 179.7° |
| C16 | N9 | C17 | H19 | 2.1° | 84.9° |
| C16 | N9 | C17 | H20 | 117.9° | 35.1° |
| C16 | N9 | C17 | H21 | 122.1° | 155.1° |
| C8 | C7 | C9 | C16 | 178.9° | 180.0° |
| C8 | C7 | C9 | C10 | 0.9° | 0.0° |
| C7 | C9 | C16 | C10 | 179.9° | 179.9° |
| C7 | C9 | C16 | N8 | 178.7° | 180.0° |
| C7 | C9 | C10 | N3 | 1.2° | 0.1° |
| C7 | C9 | C10 | N4 | 178.5° | 180.0° |
| C9 | C16 | N8 | C11 | 1.0° | 0.0° |
| C16 | C9 | C10 | N3 | 178.6° | 180.0° |
| C16 | C9 | C10 | N4 | 1.3° | 0.1° |
| N8 | C16 | C9 | C10 | 1.2° | 0.1° |
| C16 | N8 | C11 | N4 | 1.0° | 0.0° |
| C16 | N8 | C11 | N5 | 178.5° | 179.9° |
| C9 | C10 | N3 | N4 | 177.3° | 180.0° |
| C9 | C10 | N4 | C11 | 1.3° | 0.0° |
| C9 | C10 | N3 | H11 | 177.3° | 0.1° |
| C9 | C10 | N3 | H12 | 62.7° | 180.0° |
| N8 | C11 | N4 | C10 | 1.2° | 0.0° |
| N8 | C11 | N4 | N5 | 179.4° | 179.9° |
| N8 | C11 | N5 | C12 | 4.2° | 180.0° |
| N8 | C11 | N5 | H13 | 175.8° | 0.0° |
| N3 | C10 | N4 | C11 | 178.6° | 180.0° |
| C10 | N3 | H11 | H12 | 120.0° | 180.0° |
| C10 | N4 | C11 | N5 | 178.2° | 179.9° |
| N4 | C10 | N3 | H11 | 0.0° | 180.0° |
| N4 | C10 | N3 | H12 | 120.0° | 0.0° |
| N4 | C11 | N5 | C12 | 175.3° | 0.0° |
| N4 | C11 | N5 | H13 | 4.7° | 180.0° |
| C11 | N5 | C12 | C15 | 12.8° | 0.3° |
| C11 | N5 | C12 | H13 | 180.0° | 180.0° |
| C11 | N5 | C12 | C13 | 165.7° | 180.0° |
| N7 | C15 | C12 | H18 | 180.0° | 179.6° |
| N7 | C15 | C12 | N5 | 178.5° | 179.9° |
| N7 | C15 | C12 | C13 | 0.2° | 0.4° |
| C15 | N7 | N6 | C14 | 179.1° | 179.7° |
| C15 | N7 | N6 | C13 | 0.8° | 0.3° |
| C12 | C15 | N7 | N6 | 0.3° | 0.4° |
| C15 | C12 | N5 | C13 | 178.5° | 179.7° |
| C15 | C12 | C13 | N6 | 0.7° | 0.3° |
| C15 | C12 | N5 | H13 | 167.2° | 179.7° |
| C15 | C12 | C13 | H14 | 179.3° | 179.8° |
| N7 | N6 | C13 | C12 | 1.0° | 0.0° |
| N7 | N6 | C14 | C13 | 179.9° | 180.0° |
| N7 | N6 | C13 | H14 | 179.1° | 180.0° |
| N7 | N6 | C14 | H15 | 0.0° | 90.0° |
| N7 | N6 | C14 | H16 | 120.0° | 30.0° |
| N7 | N6 | C14 | H17 | 120.0° | 150.0° |
| N6 | N7 | C15 | H18 | 179.7° | 180.0° |
| N5 | C12 | C13 | N6 | 178.1° | 180.0° |
| N5 | C12 | C13 | H14 | 1.9° | 0.1° |
| N5 | C12 | C15 | H18 | 1.5° | 0.3° |
| C12 | C13 | N6 | C14 | 179.0° | 180.0° |
| C12 | C13 | N6 | H14 | 180.0° | 180.0° |
| C13 | C12 | N5 | H13 | 14.3° | 0.0° |
| C13 | C12 | C15 | H18 | 179.8° | 180.0° |
| C14 | N6 | C13 | H14 | 1.0° | 0.0° |
| N6 | C14 | H15 | H16 | 120.0° | 120.0° |
| N6 | C14 | H15 | H17 | 120.0° | 120.0° |
| N6 | C14 | H16 | H17 | 120.0° | 120.0° |
| C13 | N6 | C14 | H15 | 179.9° | 90.0° |
| C13 | N6 | C14 | H16 | 60.0° | 150.0° |
| C13 | N6 | C14 | H17 | 60.0° | 30.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 57.2° | 70.5° |
| H2 | C1 | C2 | H4 | 62.8° | 49.4° |
| H3 | C1 | C2 | H4 | 177.2° | 169.5° |
| H4 | C2 | C3 | H5 | 33.9° | 144.4° |
| H4 | C2 | C3 | H6 | 155.7° | 21.2° |
| H5 | C3 | C4 | H7 | 83.3° | 35.3° |
| H5 | C3 | C4 | H8 | 38.7° | 159.2° |
| H6 | C3 | C4 | H7 | 38.5° | 87.9° |
| H6 | C3 | C4 | H8 | 160.5° | 36.0° |
| H7 | C4 | C5 | H9 | 29.8° | 36.3° |
| H7 | C4 | C5 | H10 | 92.0° | 86.0° |
| H8 | C4 | C5 | H9 | 151.7° | 160.2° |
| H8 | C4 | C5 | H10 | 29.9° | 37.8° |
| H15 | C14 | H16 | H17 | 119.9° | 120.0° |
| H19 | C17 | H20 | H21 | 120.0° | 120.0° |
