A1CQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| N1 | C2 | doub | 1.30Å | 1.36Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | C16 | sing | 1.46Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.46Å | 1.45Å | |
| N2 | C4 | sing | 1.37Å | 1.35Å | Aromatic |
| C16 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | C5 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.51Å | |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| C7 | N4 | sing | 1.35Å | 1.34Å | |
| N4 | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | O2 | doub | 1.21Å | 1.25Å | |
| C10 | N5 | sing | 1.35Å | 1.35Å | |
| C14 | N5 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.55Å | 1.50Å | |
| N5 | C11 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.55Å | 1.46Å | |
| C11 | C12 | sing | 1.54Å | 1.51Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | CL1 | sing | 1.74Å | 2.01Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 120.8° | 126.2° |
| C1 | C2 | C16 | 129.7° | 126.2° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | N1 | N2 | 105.7° | 110.1° |
| N1 | C2 | C16 | 109.4° | 107.6° |
| N1 | N2 | C3 | 119.8° | 125.3° |
| N1 | N2 | C4 | 111.9° | 109.3° |
| C2 | C16 | C4 | 105.3° | 106.4° |
| C2 | C16 | C15 | 138.2° | 134.1° |
| C3 | N2 | C4 | 128.1° | 125.4° |
| N2 | C3 | H5 | 109.5° | 109.4° |
| N2 | C3 | H6 | 109.5° | 109.5° |
| N2 | C3 | H4 | 109.5° | 109.6° |
| N2 | C4 | C16 | 107.6° | 106.6° |
| N2 | C4 | N3 | 127.6° | 133.2° |
| C4 | C16 | C15 | 116.5° | 119.5° |
| C16 | C4 | N3 | 124.8° | 120.2° |
| C16 | C15 | C6 | 120.4° | 117.9° |
| C16 | C15 | CL1 | 119.2° | 121.1° |
| C4 | N3 | C5 | 117.2° | 121.9° |
| C15 | C6 | C5 | 117.0° | 119.2° |
| C15 | C6 | C7 | 122.5° | 120.4° |
| C6 | C15 | CL1 | 118.9° | 121.0° |
| N3 | C5 | C6 | 123.9° | 121.4° |
| N3 | C5 | H7 | 118.1° | 119.3° |
| C5 | C6 | C7 | 120.4° | 120.4° |
| C6 | C5 | H7 | 118.1° | 119.4° |
| C6 | C7 | O1 | 118.9° | 120.0° |
| C6 | C7 | N4 | 120.8° | 120.0° |
| O1 | C7 | N4 | 120.1° | 120.0° |
| C7 | N4 | C8 | 118.0° | 120.0° |
| C7 | N4 | H8 | 121.0° | 120.0° |
| N4 | C8 | C9 | 116.9° | 109.5° |
| N4 | C8 | H9 | 107.6° | 109.5° |
| N4 | C8 | H10 | 107.6° | 109.4° |
| C8 | N4 | H8 | 121.0° | 120.0° |
| C8 | C9 | C10 | 116.4° | 109.5° |
| C9 | C8 | H9 | 107.6° | 109.5° |
| C9 | C8 | H10 | 107.6° | 109.5° |
| C8 | C9 | H11 | 107.7° | 109.5° |
| C8 | C9 | H12 | 107.7° | 109.5° |
| C9 | C10 | O2 | 115.2° | 120.0° |
| C9 | C10 | N5 | 120.7° | 120.0° |
| C10 | C9 | H11 | 107.7° | 109.5° |
| C10 | C9 | H12 | 107.7° | 109.5° |
| O2 | C10 | N5 | 123.8° | 120.0° |
| C10 | N5 | C14 | 126.3° | 125.7° |
| C10 | N5 | C11 | 123.8° | 125.7° |
| N5 | C14 | C13 | 105.3° | 104.9° |
| C14 | N5 | C11 | 109.9° | 108.7° |
| N5 | C14 | H20 | 110.5° | 110.4° |
| N5 | C14 | H19 | 110.5° | 110.4° |
| C14 | C13 | C12 | 105.8° | 101.4° |
| C14 | C13 | H18 | 110.3° | 111.2° |
| C14 | C13 | H17 | 110.4° | 111.1° |
| C13 | C14 | H20 | 110.5° | 110.4° |
| C13 | C14 | H19 | 110.5° | 110.3° |
| N5 | C11 | C12 | 104.7° | 107.3° |
| N5 | C11 | H13 | 110.6° | 109.9° |
| N5 | C11 | H14 | 110.6° | 110.0° |
| C13 | C12 | C11 | 106.0° | 103.1° |
| C13 | C12 | H16 | 110.4° | 110.7° |
| C13 | C12 | H15 | 110.3° | 110.7° |
| C12 | C13 | H18 | 110.4° | 111.0° |
| C12 | C13 | H17 | 110.4° | 111.0° |
| C11 | C12 | H16 | 110.3° | 110.7° |
| C11 | C12 | H15 | 110.3° | 110.8° |
| C12 | C11 | H13 | 110.7° | 109.9° |
| C12 | C11 | H14 | 110.6° | 109.9° |
| H16 | C12 | H15 | 109.5° | 110.7° |
| H13 | C11 | H14 | 109.5° | 109.8° |
| H9 | C8 | H10 | 109.4° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.4° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H6 | C3 | H4 | 109.4° | 109.5° |
| H18 | C13 | H17 | 109.5° | 110.8° |
| H20 | C14 | H19 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C16 | 177.7° | 179.9° |
| C1 | C2 | N1 | N2 | 179.7° | 180.0° |
| C1 | C2 | C16 | C4 | 179.6° | 180.0° |
| C1 | C2 | C16 | C15 | 1.5° | 0.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.1° |
| C2 | N1 | N2 | C3 | 177.9° | 180.0° |
| C2 | N1 | N2 | C4 | 2.1° | 0.0° |
| N1 | C2 | C16 | C4 | 2.2° | 0.0° |
| N1 | C2 | C16 | C15 | 178.9° | 180.0° |
| N1 | C2 | C1 | H2 | 0.0° | 90.0° |
| N1 | C2 | C1 | H3 | 120.0° | 150.0° |
| N1 | C2 | C1 | H1 | 120.0° | 29.9° |
| N2 | N1 | C2 | C16 | 2.6° | 0.0° |
| N1 | N2 | C3 | C4 | 175.1° | 180.0° |
| N1 | N2 | C4 | C16 | 0.7° | 0.0° |
| N1 | N2 | C4 | N3 | 180.0° | 180.0° |
| N1 | N2 | C3 | H5 | 0.0° | 90.0° |
| N1 | N2 | C3 | H6 | 120.0° | 150.0° |
| N1 | N2 | C3 | H4 | 120.0° | 30.0° |
| C2 | C16 | C4 | N2 | 0.9° | 0.0° |
| C2 | C16 | C4 | C15 | 179.2° | 180.0° |
| C2 | C16 | C4 | N3 | 178.4° | 180.0° |
| C2 | C16 | C15 | C6 | 178.0° | 180.0° |
| C16 | C2 | C1 | H2 | 177.1° | 90.0° |
| C16 | C2 | C1 | H3 | 62.9° | 29.9° |
| C16 | C2 | C1 | H1 | 57.1° | 150.0° |
| C2 | C16 | C15 | CL1 | 12.2° | 0.0° |
| C3 | N2 | C4 | C16 | 176.1° | 180.0° |
| C3 | N2 | C4 | N3 | 4.6° | 0.0° |
| N2 | C3 | H5 | H6 | 120.0° | 120.0° |
| N2 | C3 | H5 | H4 | 120.0° | 120.1° |
| N2 | C3 | H6 | H4 | 120.0° | 120.1° |
| N2 | C4 | C16 | N3 | 179.3° | 180.0° |
| N2 | C4 | C16 | C15 | 179.9° | 180.0° |
| N2 | C4 | N3 | C5 | 176.2° | 180.0° |
| C4 | N2 | C3 | H5 | 175.1° | 90.0° |
| C4 | N2 | C3 | H6 | 55.1° | 29.9° |
| C4 | N2 | C3 | H4 | 64.8° | 150.0° |
| C4 | C16 | C15 | C6 | 3.3° | 0.0° |
| C16 | C4 | N3 | C5 | 4.6° | 0.0° |
| C4 | C16 | C15 | CL1 | 169.0° | 180.0° |
| C15 | C16 | C4 | N3 | 0.8° | 0.0° |
| C16 | C15 | C6 | CL1 | 165.8° | 179.9° |
| C16 | C15 | C6 | C5 | 3.3° | 0.1° |
| C16 | C15 | C6 | C7 | 179.3° | 180.0° |
| C4 | N3 | C5 | C6 | 4.5° | 0.0° |
| C4 | N3 | C5 | H7 | 175.5° | 179.9° |
| C15 | C6 | C5 | N3 | 0.7° | 0.1° |
| C15 | C6 | C5 | C7 | 177.5° | 180.0° |
| C15 | C6 | C7 | O1 | 63.5° | 0.0° |
| C15 | C6 | C7 | N4 | 111.9° | 180.0° |
| C15 | C6 | C5 | H7 | 179.3° | 180.0° |
| N3 | C5 | C6 | H7 | 180.0° | 179.9° |
| N3 | C5 | C6 | C7 | 176.8° | 180.0° |
| C5 | C6 | C7 | O1 | 113.8° | 180.0° |
| C5 | C6 | C7 | N4 | 70.8° | 0.0° |
| C5 | C6 | C15 | CL1 | 169.1° | 180.0° |
| C6 | C7 | O1 | N4 | 175.4° | 180.0° |
| C6 | C7 | N4 | C8 | 170.2° | 180.0° |
| C7 | C6 | C5 | H7 | 3.2° | 0.1° |
| C6 | C7 | N4 | H8 | 9.8° | 0.0° |
| C7 | C6 | C15 | CL1 | 13.5° | 0.0° |
| O1 | C7 | N4 | C8 | 5.1° | 0.1° |
| O1 | C7 | N4 | H8 | 174.8° | 180.0° |
| C7 | N4 | C8 | H8 | 180.0° | 179.9° |
| C7 | N4 | C8 | C9 | 178.6° | 180.0° |
| C7 | N4 | C8 | H9 | 57.6° | 59.9° |
| C7 | N4 | C8 | H10 | 60.3° | 60.0° |
| N4 | C8 | C9 | H9 | 121.1° | 120.1° |
| N4 | C8 | C9 | H10 | 121.1° | 120.0° |
| N4 | C8 | C9 | C10 | 75.4° | 180.0° |
| N4 | C8 | H9 | H10 | 116.6° | 119.9° |
| N4 | C8 | C9 | H11 | 163.5° | 60.0° |
| N4 | C8 | C9 | H12 | 45.6° | 60.0° |
| C8 | C9 | C10 | H11 | 121.0° | 120.0° |
| C8 | C9 | C10 | H12 | 121.0° | 120.0° |
| C8 | C9 | C10 | O2 | 85.4° | 0.0° |
| C8 | C9 | C10 | N5 | 100.7° | 179.8° |
| C9 | C8 | H9 | H10 | 116.7° | 120.0° |
| C8 | C9 | H11 | H12 | 116.8° | 120.0° |
| C9 | C8 | N4 | H8 | 1.4° | 0.1° |
| C9 | C10 | O2 | N5 | 173.7° | 179.7° |
| C9 | C10 | N5 | C14 | 32.1° | 0.3° |
| C9 | C10 | N5 | C11 | 148.0° | 179.7° |
| C10 | C9 | C8 | H9 | 45.7° | 60.0° |
| C10 | C9 | C8 | H10 | 163.5° | 60.0° |
| C10 | C9 | H11 | H12 | 116.8° | 120.0° |
| O2 | C10 | N5 | C14 | 154.5° | 180.0° |
| O2 | C10 | N5 | C11 | 25.4° | 0.0° |
| O2 | C10 | C9 | H11 | 153.6° | 120.0° |
| O2 | C10 | C9 | H12 | 35.6° | 120.0° |
| C10 | N5 | C14 | C11 | 179.9° | 180.0° |
| C10 | N5 | C14 | C13 | 173.2° | 155.9° |
| C10 | N5 | C11 | C12 | 169.1° | 178.9° |
| C10 | N5 | C11 | H13 | 71.6° | 59.5° |
| C10 | N5 | C11 | H14 | 49.9° | 61.5° |
| N5 | C10 | C9 | H11 | 20.3° | 59.8° |
| N5 | C10 | C9 | H12 | 138.3° | 60.3° |
| C10 | N5 | C14 | H20 | 67.5° | 37.0° |
| C10 | N5 | C14 | H19 | 53.8° | 85.3° |
| N5 | C14 | C13 | H20 | 119.4° | 118.9° |
| N5 | C14 | C13 | H19 | 119.3° | 118.9° |
| N5 | C14 | C13 | C12 | 22.5° | 37.0° |
| C14 | N5 | C11 | C12 | 10.8° | 1.1° |
| C14 | N5 | C11 | H13 | 108.5° | 120.5° |
| C14 | N5 | C11 | H14 | 130.0° | 118.4° |
| N5 | C14 | C13 | H18 | 141.9° | 155.0° |
| N5 | C14 | C13 | H17 | 97.0° | 81.0° |
| N5 | C14 | H20 | H19 | 121.9° | 122.3° |
| C13 | C14 | N5 | C11 | 6.9° | 24.1° |
| C14 | C13 | C12 | H18 | 119.4° | 118.2° |
| C14 | C13 | C12 | H17 | 119.4° | 118.1° |
| C14 | C13 | C12 | C11 | 29.4° | 35.5° |
| C14 | C13 | C12 | H16 | 90.1° | 82.9° |
| C14 | C13 | C12 | H15 | 148.8° | 153.9° |
| C14 | C13 | H18 | H17 | 121.6° | 124.1° |
| C13 | C14 | H20 | H19 | 121.9° | 122.2° |
| N5 | C11 | C12 | C13 | 24.8° | 22.2° |
| N5 | C11 | C12 | H13 | 119.2° | 119.4° |
| N5 | C11 | C12 | H14 | 119.2° | 119.6° |
| N5 | C11 | C12 | H16 | 94.6° | 96.2° |
| N5 | C11 | C12 | H15 | 144.3° | 140.7° |
| N5 | C11 | H13 | H14 | 122.2° | 121.2° |
| C11 | N5 | C14 | H20 | 112.4° | 143.0° |
| C11 | N5 | C14 | H19 | 126.3° | 94.7° |
| C13 | C12 | C11 | H16 | 119.5° | 118.4° |
| C13 | C12 | C11 | H15 | 119.4° | 118.5° |
| C13 | C12 | H16 | H15 | 121.6° | 123.2° |
| C13 | C12 | C11 | H13 | 94.4° | 97.2° |
| C13 | C12 | C11 | H14 | 144.1° | 141.9° |
| C12 | C13 | H18 | H17 | 121.7° | 123.8° |
| C12 | C13 | C14 | H20 | 96.9° | 155.9° |
| C12 | C13 | C14 | H19 | 141.8° | 81.9° |
| C11 | C12 | H16 | H15 | 121.6° | 123.2° |
| C12 | C11 | H13 | H14 | 122.2° | 121.0° |
| C11 | C12 | C13 | H18 | 148.8° | 153.7° |
| C11 | C12 | C13 | H17 | 90.0° | 82.6° |
| H16 | C12 | C11 | H13 | 146.1° | 144.4° |
| H16 | C12 | C11 | H14 | 24.6° | 23.5° |
| H16 | C12 | C13 | H18 | 29.3° | 35.3° |
| H16 | C12 | C13 | H17 | 150.5° | 159.0° |
| H15 | C12 | C11 | H13 | 25.0° | 21.3° |
| H15 | C12 | C11 | H14 | 96.5° | 99.7° |
| H15 | C12 | C13 | H18 | 91.8° | 87.8° |
| H15 | C12 | C13 | H17 | 29.4° | 35.9° |
| H9 | C8 | C9 | H11 | 75.4° | 180.0° |
| H9 | C8 | C9 | H12 | 166.7° | 60.0° |
| H9 | C8 | N4 | H8 | 122.5° | 120.0° |
| H10 | C8 | C9 | H11 | 42.5° | 60.0° |
| H10 | C8 | C9 | H12 | 75.5° | 180.0° |
| H10 | C8 | N4 | H8 | 119.7° | 120.1° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | H6 | H4 | 120.0° | 120.0° |
| H18 | C13 | C14 | H20 | 22.6° | 86.1° |
| H18 | C13 | C14 | H19 | 98.7° | 36.2° |
| H17 | C13 | C14 | H20 | 143.7° | 37.9° |
| H17 | C13 | C14 | H19 | 22.4° | 160.1° |
