A1PRQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C2 | sing | 1.55Å | 1.55Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.34Å | 1.34Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C7 | sing | 1.38Å | 1.40Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| N5 | C11 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.46Å | |
| C15 | CL1 | sing | 1.74Å | 1.73Å | |
| C10 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C4 | 110.6° | 110.3° |
| C3 | C2 | C1 | 110.9° | 110.2° |
| C3 | C2 | N1 | 109.9° | 110.3° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.4° | 109.5° |
| C2 | C4 | C5 | 106.5° | 101.7° |
| C4 | C2 | C1 | 111.1° | 110.2° |
| C4 | C2 | N1 | 102.6° | 105.5° |
| C2 | C4 | H7 | 110.2° | 110.9° |
| C2 | C4 | H8 | 110.2° | 110.9° |
| C4 | C5 | C6 | 103.6° | 104.2° |
| C5 | C4 | H7 | 110.2° | 111.0° |
| C5 | C4 | H8 | 110.2° | 111.0° |
| C4 | C5 | H10 | 110.9° | 110.5° |
| C4 | C5 | H9 | 110.9° | 110.5° |
| C1 | C2 | N1 | 111.5° | 110.2° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N1 | C6 | 115.1° | 111.3° |
| C2 | N1 | N2 | 120.9° | 124.4° |
| C5 | C6 | N1 | 109.6° | 110.2° |
| C5 | C6 | O1 | 123.2° | 124.9° |
| C6 | C5 | H10 | 110.9° | 110.5° |
| C6 | C5 | H9 | 110.9° | 110.6° |
| C6 | N1 | N2 | 123.9° | 124.3° |
| N1 | C6 | O1 | 127.2° | 125.0° |
| N1 | N2 | C7 | 121.4° | 120.0° |
| N1 | N2 | H11 | 106.4° | 120.0° |
| N2 | C7 | N3 | 117.9° | 120.6° |
| N2 | C7 | C10 | 120.9° | 120.6° |
| C7 | N2 | H11 | 106.4° | 120.0° |
| C13 | C12 | N5 | 122.8° | 120.9° |
| C12 | C13 | C14 | 119.5° | 119.4° |
| C12 | C13 | H15 | 120.2° | 120.3° |
| C13 | C12 | H14 | 118.6° | 119.5° |
| C12 | N5 | C11 | 118.0° | 121.6° |
| N5 | C12 | H14 | 118.6° | 119.5° |
| C13 | C14 | C15 | 118.2° | 118.5° |
| C14 | C13 | H15 | 120.3° | 120.3° |
| C13 | C14 | H16 | 120.9° | 120.7° |
| N5 | C11 | C15 | 123.5° | 120.6° |
| N5 | C11 | C10 | 113.7° | 119.7° |
| N3 | C7 | C10 | 121.3° | 118.8° |
| C7 | N3 | C8 | 117.1° | 120.8° |
| C7 | C10 | C11 | 123.7° | 121.0° |
| C7 | C10 | C9 | 116.0° | 118.1° |
| C14 | C15 | C11 | 118.0° | 119.0° |
| C14 | C15 | CL1 | 119.2° | 120.5° |
| C15 | C14 | H16 | 120.9° | 120.7° |
| N3 | C8 | N4 | 126.7° | 122.1° |
| N3 | C8 | H12 | 116.7° | 118.9° |
| C15 | C11 | C10 | 122.9° | 119.7° |
| C11 | C15 | CL1 | 122.8° | 120.5° |
| C11 | C10 | C9 | 120.2° | 121.0° |
| C10 | C9 | N4 | 122.1° | 119.0° |
| C10 | C9 | H13 | 118.9° | 120.5° |
| C8 | N4 | C9 | 116.8° | 121.2° |
| N4 | C8 | H12 | 116.6° | 118.9° |
| N4 | C9 | H13 | 118.9° | 120.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H4 | 109.5° | 109.4° |
| H6 | C3 | H4 | 109.4° | 109.4° |
| H7 | C4 | H8 | 109.5° | 110.9° |
| H10 | C5 | H9 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C4 | C1 | 123.6° | 122.0° |
| C3 | C2 | C4 | N1 | 117.1° | 119.1° |
| C3 | C2 | C4 | C5 | 102.0° | 93.6° |
| C3 | C2 | C1 | N1 | 122.8° | 121.9° |
| C3 | C2 | N1 | C6 | 108.2° | 102.0° |
| C3 | C2 | N1 | N2 | 72.6° | 78.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.5° |
| C3 | C2 | C1 | H2 | 60.0° | 59.5° |
| C3 | C2 | C1 | H3 | 60.0° | 60.5° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | H5 | H4 | 120.0° | 120.0° |
| C2 | C3 | H6 | H4 | 120.0° | 120.0° |
| C3 | C2 | C4 | H7 | 17.5° | 24.5° |
| C3 | C2 | C4 | H8 | 138.4° | 148.2° |
| C2 | C4 | C5 | H7 | 119.5° | 118.1° |
| C2 | C4 | C5 | H8 | 119.5° | 118.1° |
| C4 | C2 | C1 | N1 | 113.8° | 116.1° |
| C2 | C4 | C5 | C6 | 15.5° | 24.8° |
| C4 | C2 | N1 | C6 | 9.4° | 17.1° |
| C4 | C2 | N1 | N2 | 169.8° | 162.9° |
| C4 | C2 | C1 | H1 | 56.6° | 57.5° |
| C4 | C2 | C1 | H2 | 63.4° | 62.5° |
| C4 | C2 | C1 | H3 | 176.6° | 177.5° |
| C4 | C2 | C3 | H5 | 180.0° | 61.3° |
| C4 | C2 | C3 | H6 | 60.0° | 58.8° |
| C4 | C2 | C3 | H4 | 60.0° | 178.8° |
| C2 | C4 | H7 | H8 | 121.4° | 123.8° |
| C2 | C4 | C5 | H10 | 103.6° | 93.9° |
| C2 | C4 | C5 | H9 | 134.5° | 143.5° |
| C5 | C4 | C2 | C1 | 134.4° | 144.4° |
| C5 | C4 | C2 | N1 | 15.1° | 25.4° |
| C4 | C5 | C6 | H10 | 119.0° | 118.7° |
| C4 | C5 | C6 | H9 | 119.1° | 118.7° |
| C4 | C5 | C6 | N1 | 10.2° | 16.2° |
| C4 | C5 | C6 | O1 | 170.3° | 163.8° |
| C5 | C4 | H7 | H8 | 121.4° | 123.9° |
| C4 | C5 | H10 | H9 | 122.7° | 122.6° |
| C1 | C2 | N1 | C6 | 128.4° | 136.0° |
| C1 | C2 | N1 | N2 | 50.8° | 44.0° |
| 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 | 56.3° | 60.7° |
| C1 | C2 | C3 | H6 | 63.7° | 179.3° |
| C1 | C2 | C3 | H4 | 176.3° | 59.3° |
| C1 | C2 | C4 | H7 | 106.1° | 97.5° |
| C1 | C2 | C4 | H8 | 14.8° | 26.3° |
| C2 | N1 | C6 | C5 | 0.4° | 0.5° |
| C2 | N1 | C6 | N2 | 179.2° | 180.0° |
| C2 | N1 | C6 | O1 | 179.9° | 179.5° |
| C2 | N1 | N2 | C7 | 116.4° | 104.9° |
| N1 | C2 | C1 | H1 | 57.2° | 58.6° |
| N1 | C2 | C1 | H2 | 177.2° | 178.5° |
| N1 | C2 | C1 | H3 | 62.8° | 61.4° |
| N1 | C2 | C3 | H5 | 67.5° | 177.4° |
| N1 | C2 | C3 | H6 | 172.5° | 57.4° |
| N1 | C2 | C3 | H4 | 52.6° | 62.6° |
| N1 | C2 | C4 | H7 | 134.6° | 143.5° |
| N1 | C2 | C4 | H8 | 104.4° | 92.7° |
| C2 | N1 | N2 | H11 | 5.3° | 75.0° |
| C5 | C6 | N1 | O1 | 179.5° | 180.0° |
| C5 | C6 | N1 | N2 | 179.6° | 179.6° |
| C6 | C5 | C4 | H7 | 135.0° | 142.8° |
| C6 | C5 | C4 | H8 | 104.1° | 93.3° |
| C6 | C5 | H10 | H9 | 122.7° | 122.7° |
| C6 | N1 | N2 | C7 | 62.8° | 75.0° |
| N1 | C6 | C5 | H10 | 108.9° | 102.4° |
| N1 | C6 | C5 | H9 | 129.2° | 134.9° |
| C6 | N1 | N2 | H11 | 175.6° | 105.0° |
| N2 | N1 | C6 | O1 | 0.9° | 0.5° |
| N1 | N2 | C7 | H11 | 121.7° | 179.9° |
| N1 | N2 | C7 | N3 | 13.0° | 6.1° |
| N1 | N2 | C7 | C10 | 166.7° | 173.8° |
| O1 | C6 | C5 | H10 | 70.6° | 77.6° |
| O1 | C6 | C5 | H9 | 51.2° | 45.1° |
| N2 | C7 | N3 | C10 | 179.7° | 180.0° |
| N2 | C7 | N3 | C8 | 179.7° | 180.0° |
| N2 | C7 | C10 | C11 | 0.3° | 0.0° |
| N2 | C7 | C10 | C9 | 179.4° | 179.7° |
| C13 | C12 | N5 | H14 | 180.0° | 179.9° |
| C12 | C13 | C14 | H15 | 180.0° | 179.8° |
| C13 | C12 | N5 | C11 | 0.4° | 0.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | H16 | 179.8° | 179.7° |
| N5 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | N5 | C11 | C15 | 0.3° | 0.3° |
| C12 | N5 | C11 | C10 | 179.8° | 179.7° |
| N5 | C12 | C13 | H15 | 179.7° | 179.8° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C11 | 0.1° | 0.5° |
| C13 | C14 | C15 | CL1 | 179.8° | 180.0° |
| C14 | C13 | C12 | H14 | 179.7° | 180.0° |
| N5 | C11 | C10 | C7 | 54.5° | 50.7° |
| N5 | C11 | C15 | C14 | 0.2° | 0.6° |
| N5 | C11 | C15 | C10 | 179.5° | 180.0° |
| N5 | C11 | C15 | CL1 | 179.7° | 180.0° |
| N5 | C11 | C10 | C9 | 124.7° | 129.7° |
| C11 | N5 | C12 | H14 | 179.7° | 180.0° |
| N3 | C7 | C10 | C11 | 179.4° | 180.0° |
| N3 | C7 | C10 | C9 | 0.2° | 0.4° |
| C7 | N3 | C8 | N4 | 0.2° | 0.3° |
| C7 | N3 | C8 | H12 | 179.7° | 180.0° |
| N3 | C7 | N2 | H11 | 108.7° | 174.0° |
| C10 | C7 | N3 | C8 | 0.1° | 0.1° |
| C7 | C10 | C11 | C15 | 126.0° | 129.3° |
| C7 | C10 | C11 | C9 | 179.1° | 179.6° |
| C7 | C10 | C9 | N4 | 0.4° | 0.3° |
| C7 | C10 | C9 | H13 | 179.6° | 179.7° |
| C10 | C7 | N2 | H11 | 71.6° | 6.1° |
| C14 | C15 | C11 | CL1 | 179.9° | 179.4° |
| C14 | C15 | C11 | C10 | 179.6° | 179.5° |
| C15 | C14 | C13 | H15 | 179.8° | 179.9° |
| N3 | C8 | N4 | H12 | 180.0° | 179.7° |
| N3 | C8 | N4 | C9 | 0.1° | 0.3° |
| C15 | C11 | C10 | C9 | 54.8° | 50.3° |
| C11 | C15 | C14 | H16 | 179.9° | 179.5° |
| C10 | C11 | C15 | CL1 | 0.2° | 0.0° |
| C11 | C10 | C9 | N4 | 179.6° | 180.0° |
| C11 | C10 | C9 | H13 | 0.4° | 0.1° |
| CL1 | C15 | C14 | H16 | 0.2° | 0.0° |
| C10 | C9 | N4 | C8 | 0.2° | 0.0° |
| C10 | C9 | N4 | H13 | 180.0° | 179.9° |
| C8 | N4 | C9 | H13 | 179.7° | 180.0° |
| C9 | N4 | C8 | H12 | 179.9° | 180.0° |
| H15 | C13 | C12 | H14 | 0.3° | 0.3° |
| H15 | C13 | C14 | H16 | 0.2° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C3 | H6 | H4 | 120.0° | 120.0° |
| H7 | C4 | C5 | H10 | 15.9° | 24.2° |
| H7 | C4 | C5 | H9 | 106.0° | 98.4° |
| H8 | C4 | C5 | H10 | 136.9° | 148.1° |
| H8 | C4 | C5 | H9 | 15.0° | 25.5° |
