A1PRJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| O1 | C2 | sing | 1.43Å | 1.41Å | |
| C16 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.53Å | 1.56Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C11 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C5 | sing | 1.38Å | 1.40Å | |
| C5 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C7 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H17 | 120.1° | 120.0° |
| C15 | C14 | H16 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | H15 | 119.9° | 120.0° |
| C13 | C14 | H16 | 120.0° | 120.0° |
| C15 | C16 | C11 | 120.4° | 120.0° |
| C15 | C16 | H18 | 119.8° | 120.0° |
| C16 | C15 | H17 | 120.1° | 120.0° |
| C3 | C2 | O1 | 106.5° | 109.5° |
| C3 | C2 | C4 | 113.2° | 109.5° |
| C3 | C2 | C1 | 109.3° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C12 | C13 | H15 | 120.0° | 120.0° |
| C13 | C12 | H14 | 120.0° | 120.0° |
| O1 | C2 | C4 | 108.3° | 109.4° |
| O1 | C2 | C1 | 107.6° | 109.5° |
| C2 | O1 | H7 | 109.5° | 114.0° |
| C16 | C11 | C12 | 119.7° | 120.1° |
| C16 | C11 | C4 | 119.7° | 120.0° |
| C11 | C16 | H18 | 119.8° | 120.0° |
| C12 | C11 | C4 | 120.6° | 120.0° |
| C11 | C12 | H14 | 120.0° | 120.0° |
| C4 | C2 | C1 | 111.6° | 109.5° |
| C2 | C4 | C11 | 114.3° | 109.5° |
| C2 | C4 | N1 | 110.4° | 109.5° |
| C2 | C4 | H8 | 105.7° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C11 | C4 | N1 | 113.0° | 109.5° |
| C11 | C4 | H8 | 106.0° | 109.5° |
| C4 | N1 | C5 | 122.7° | 120.0° |
| N1 | C4 | H8 | 106.8° | 109.4° |
| C4 | N1 | H9 | 106.1° | 120.0° |
| N1 | C5 | N2 | 120.4° | 120.8° |
| N1 | C5 | C10 | 120.1° | 120.8° |
| C5 | N1 | H9 | 106.1° | 120.0° |
| N2 | C5 | C10 | 119.4° | 118.4° |
| C5 | N2 | C6 | 118.9° | 121.0° |
| C5 | C10 | C9 | 136.9° | 135.1° |
| C5 | C10 | C7 | 115.2° | 118.7° |
| C10 | C9 | C8 | 106.7° | 106.8° |
| C9 | C10 | C7 | 107.9° | 106.2° |
| C10 | C9 | H13 | 126.6° | 126.6° |
| C9 | C8 | N4 | 108.9° | 109.8° |
| C9 | C8 | H12 | 125.6° | 125.1° |
| C8 | C9 | H13 | 126.7° | 126.6° |
| N2 | C6 | N3 | 128.3° | 122.7° |
| N2 | C6 | H10 | 115.8° | 118.6° |
| C10 | C7 | N4 | 106.1° | 107.2° |
| C10 | C7 | N3 | 126.0° | 118.5° |
| C8 | N4 | C7 | 110.4° | 110.0° |
| N4 | C8 | H12 | 125.5° | 125.1° |
| C8 | N4 | H11 | 124.8° | 125.0° |
| C6 | N3 | C7 | 112.2° | 120.8° |
| N3 | C6 | H10 | 115.8° | 118.7° |
| N4 | C7 | N3 | 127.9° | 134.3° |
| C7 | N4 | H11 | 124.8° | 125.0° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H5 | C3 | H4 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C14 | C15 | C16 | H17 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C15 | C16 | C11 | 0.1° | 0.2° |
| C15 | C14 | C13 | H15 | 179.9° | 179.7° |
| C14 | C15 | C16 | H18 | 179.9° | 179.8° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | H15 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C13 | C14 | C15 | H17 | 179.9° | 179.7° |
| C14 | C13 | C12 | H14 | 179.8° | 179.8° |
| C15 | C16 | C11 | H18 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.0° | 0.5° |
| C15 | C16 | C11 | C4 | 180.0° | 180.0° |
| C16 | C15 | C14 | H16 | 180.0° | 180.0° |
| C3 | C2 | O1 | C4 | 122.1° | 120.0° |
| C3 | C2 | O1 | C1 | 117.1° | 120.0° |
| C3 | C2 | C4 | C1 | 123.8° | 120.0° |
| C3 | C2 | C4 | C11 | 49.4° | 175.0° |
| C3 | C2 | C4 | N1 | 178.1° | 55.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 180.0° |
| C2 | C3 | H5 | H4 | 120.0° | 119.9° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C3 | C2 | C4 | H8 | 66.8° | 65.0° |
| C3 | C2 | O1 | H7 | 180.0° | 60.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.5° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C4 | 179.9° | 180.0° |
| C12 | C13 | C14 | H16 | 179.9° | 180.0° |
| O1 | C2 | C4 | C1 | 118.3° | 120.0° |
| O1 | C2 | C4 | C11 | 68.5° | 55.0° |
| O1 | C2 | C4 | N1 | 60.2° | 65.0° |
| O1 | C2 | C1 | H2 | 64.7° | 180.0° |
| O1 | C2 | C1 | H3 | 55.3° | 60.0° |
| O1 | C2 | C1 | H1 | 175.3° | 60.0° |
| O1 | C2 | C3 | H5 | 180.0° | 59.9° |
| O1 | C2 | C3 | H4 | 60.0° | 60.0° |
| O1 | C2 | C3 | H6 | 60.0° | 180.0° |
| O1 | C2 | C4 | H8 | 175.3° | 175.0° |
| C16 | C11 | C12 | C4 | 180.0° | 179.5° |
| C16 | C11 | C4 | C2 | 87.9° | 100.0° |
| C16 | C11 | C4 | N1 | 39.5° | 140.0° |
| C11 | C16 | C15 | H17 | 179.9° | 180.0° |
| C16 | C11 | C12 | H14 | 179.9° | 179.5° |
| C16 | C11 | C4 | H8 | 156.1° | 20.0° |
| C12 | C11 | C4 | C2 | 92.1° | 79.5° |
| C12 | C11 | C4 | N1 | 140.6° | 40.5° |
| C11 | C12 | C13 | H15 | 179.8° | 180.0° |
| C12 | C11 | C16 | H18 | 180.0° | 179.5° |
| C12 | C11 | C4 | H8 | 23.9° | 160.5° |
| C2 | C4 | C11 | N1 | 127.3° | 120.0° |
| C2 | C4 | C11 | H8 | 116.0° | 120.0° |
| C2 | C4 | N1 | H8 | 114.4° | 120.0° |
| C2 | C4 | N1 | C5 | 124.9° | 84.9° |
| C4 | C2 | C1 | H2 | 54.0° | 60.0° |
| C4 | C2 | C1 | H3 | 174.0° | 180.0° |
| C4 | C2 | C1 | H1 | 66.0° | 60.0° |
| C4 | C2 | C3 | H5 | 61.1° | 60.0° |
| C4 | C2 | C3 | H4 | 178.9° | 180.0° |
| C4 | C2 | C3 | H6 | 58.9° | 60.0° |
| C2 | C4 | N1 | H9 | 113.2° | 95.0° |
| C4 | C2 | O1 | H7 | 57.9° | 180.0° |
| C1 | C2 | C4 | C11 | 173.2° | 65.0° |
| C1 | C2 | C4 | N1 | 58.1° | 175.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 64.0° | 180.0° |
| C1 | C2 | C3 | H4 | 56.0° | 60.1° |
| C1 | C2 | C3 | H6 | 176.0° | 60.0° |
| C1 | C2 | C4 | H8 | 57.0° | 55.0° |
| C1 | C2 | O1 | H7 | 62.9° | 60.0° |
| C11 | C4 | N1 | H8 | 116.2° | 120.0° |
| C11 | C4 | N1 | C5 | 105.7° | 155.0° |
| C4 | C11 | C16 | H18 | 0.0° | 0.0° |
| C4 | C11 | C12 | H14 | 0.1° | 0.0° |
| C11 | C4 | N1 | H9 | 16.2° | 25.1° |
| C4 | N1 | C5 | H9 | 121.8° | 179.9° |
| C4 | N1 | C5 | N2 | 19.8° | 0.1° |
| C4 | N1 | C5 | C10 | 160.3° | 180.0° |
| N1 | C5 | N2 | C10 | 179.8° | 179.9° |
| N1 | C5 | C10 | C9 | 0.5° | 0.2° |
| N1 | C5 | N2 | C6 | 179.8° | 180.0° |
| N1 | C5 | C10 | C7 | 179.8° | 180.0° |
| C5 | N1 | C4 | H8 | 10.5° | 35.0° |
| N2 | C5 | C10 | C9 | 179.7° | 179.6° |
| N2 | C5 | C10 | C7 | 0.0° | 0.1° |
| C5 | N2 | C6 | N3 | 0.1° | 0.0° |
| C5 | N2 | C6 | H10 | 179.9° | 179.9° |
| N2 | C5 | N1 | H9 | 141.7° | 180.0° |
| C5 | C10 | C9 | C7 | 179.8° | 179.7° |
| C5 | C10 | C9 | C8 | 179.9° | 179.8° |
| C10 | C5 | N2 | C6 | 0.0° | 0.1° |
| C5 | C10 | C7 | N4 | 179.9° | 180.0° |
| C5 | C10 | C7 | N3 | 0.0° | 0.0° |
| C5 | C10 | C9 | H13 | 0.2° | 0.3° |
| C10 | C5 | N1 | H9 | 38.5° | 0.1° |
| C10 | C9 | C8 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | N4 | 0.5° | 0.2° |
| C9 | C10 | C7 | N4 | 0.1° | 0.2° |
| C9 | C10 | C7 | N3 | 179.9° | 179.8° |
| C10 | C9 | C8 | H12 | 179.5° | 179.9° |
| C8 | C9 | C10 | C7 | 0.3° | 0.0° |
| C9 | C8 | N4 | H12 | 180.0° | 179.6° |
| C9 | C8 | N4 | C7 | 0.4° | 0.4° |
| C9 | C8 | N4 | H11 | 179.6° | 180.0° |
| N2 | C6 | N3 | H10 | 180.0° | 180.0° |
| N2 | C6 | N3 | C7 | 0.2° | 0.1° |
| C10 | C7 | N4 | C8 | 0.2° | 0.4° |
| C10 | C7 | N3 | C6 | 0.2° | 0.1° |
| C10 | C7 | N4 | N3 | 180.0° | 180.0° |
| C7 | C10 | C9 | H13 | 179.6° | 180.0° |
| C10 | C7 | N4 | H11 | 179.9° | 180.0° |
| C8 | N4 | C7 | H11 | 180.0° | 179.7° |
| C8 | N4 | C7 | N3 | 179.8° | 179.6° |
| N4 | C8 | C9 | H13 | 179.5° | 179.8° |
| C6 | N3 | C7 | N4 | 179.8° | 179.9° |
| C7 | N4 | C8 | H12 | 179.6° | 180.0° |
| C7 | N3 | C6 | H10 | 179.8° | 180.0° |
| N3 | C7 | N4 | H11 | 0.1° | 0.0° |
| H15 | C13 | C12 | H14 | 0.2° | 0.0° |
| H15 | C13 | C14 | H16 | 0.1° | 0.3° |
| H18 | C16 | C15 | H17 | 0.1° | 0.0° |
| H17 | C15 | C14 | H16 | 0.0° | 0.2° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | H4 | H6 | 120.0° | 120.0° |
| H8 | C4 | N1 | H9 | 132.3° | 145.0° |
| H12 | C8 | C9 | H13 | 0.5° | 0.1° |
| H12 | C8 | N4 | H11 | 0.4° | 0.3° |
