A1CR8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C25 | doub | 1.21Å | 1.26Å | |
| O12 | C25 | sing | 1.34Å | 1.24Å | |
| C25 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | N2 | doub | 1.28Å | 1.34Å | |
| O9 | P1 | doub | 1.48Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| O10 | P1 | sing | 1.61Å | 1.54Å | |
| P1 | O8 | sing | 1.61Å | 1.52Å | |
| P1 | O7 | sing | 1.61Å | 1.63Å | |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| O7 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C1 | sing | 1.51Å | 1.50Å | |
| C5 | C1 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C4 | sing | 1.36Å | 1.24Å | |
| C4 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.50Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| O10 | H21 | sing | 0.97Å | 0.95Å | |
| O12 | H22 | sing | 0.97Å | 0.95Å | |
| O8 | H23 | sing | 0.97Å | 0.95Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C25 | O12 | 121.0° | 120.0° |
| O11 | C25 | C11 | 119.5° | 120.0° |
| O12 | C25 | C11 | 119.5° | 120.0° |
| C25 | O12 | H22 | 109.5° | 117.0° |
| C25 | C11 | C12 | 116.3° | 109.5° |
| C25 | C11 | C10 | 112.6° | 109.5° |
| C25 | C11 | H10 | 105.1° | 109.4° |
| C12 | C11 | C10 | 111.3° | 109.5° |
| C11 | C12 | C13 | 114.2° | 109.5° |
| C12 | C11 | H10 | 105.2° | 109.5° |
| C11 | C12 | H11 | 108.3° | 109.5° |
| C11 | C12 | H12 | 108.3° | 109.5° |
| C11 | C10 | C9 | 116.9° | 109.5° |
| C11 | C10 | H8 | 107.6° | 109.5° |
| C11 | C10 | H9 | 107.6° | 109.5° |
| C10 | C11 | H10 | 105.1° | 109.5° |
| C12 | C13 | C14 | 120.9° | 109.5° |
| C13 | C12 | H11 | 108.3° | 109.5° |
| C13 | C12 | H12 | 108.3° | 109.4° |
| C12 | C13 | H13 | 106.5° | 109.5° |
| C12 | C13 | H14 | 106.5° | 109.5° |
| C10 | C9 | N2 | 121.0° | 120.0° |
| C10 | C9 | H4 | 119.5° | 120.0° |
| C9 | C10 | H8 | 107.6° | 109.5° |
| C9 | C10 | H9 | 107.6° | 109.5° |
| C9 | N2 | C6 | 126.8° | 120.0° |
| N2 | C9 | H4 | 119.5° | 119.9° |
| O9 | P1 | O10 | 111.7° | 109.5° |
| O9 | P1 | O8 | 113.8° | 109.5° |
| O9 | P1 | O7 | 104.9° | 109.4° |
| C14 | C13 | H13 | 106.6° | 109.5° |
| C14 | C13 | H14 | 106.5° | 109.4° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.4° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| O10 | P1 | O8 | 114.8° | 109.5° |
| O10 | P1 | O7 | 109.3° | 109.5° |
| P1 | O10 | H21 | 109.5° | 114.0° |
| O8 | P1 | O7 | 101.3° | 109.5° |
| P1 | O8 | H23 | 109.5° | 114.0° |
| P1 | O7 | C7 | 117.6° | 123.0° |
| N2 | C6 | C5 | 112.7° | 109.4° |
| N2 | C6 | H1 | 108.7° | 109.5° |
| N2 | C6 | H2 | 108.6° | 109.4° |
| C6 | C5 | C1 | 121.1° | 120.8° |
| C6 | C5 | C4 | 121.0° | 120.8° |
| C5 | C6 | H1 | 108.6° | 109.5° |
| C5 | C6 | H2 | 108.7° | 109.5° |
| O7 | C7 | C1 | 110.2° | 109.4° |
| O7 | C7 | H19 | 109.3° | 109.4° |
| O7 | C7 | H20 | 109.3° | 109.5° |
| C7 | C1 | C5 | 120.8° | 120.3° |
| C7 | C1 | C2 | 119.9° | 120.4° |
| C1 | C7 | H19 | 109.3° | 109.5° |
| C1 | C7 | H20 | 109.3° | 109.5° |
| C1 | C5 | C4 | 117.9° | 118.4° |
| C5 | C1 | C2 | 119.3° | 119.2° |
| C5 | C4 | O1 | 124.2° | 120.5° |
| C5 | C4 | C3 | 118.5° | 119.0° |
| C1 | C2 | N1 | 121.5° | 120.9° |
| C1 | C2 | H3 | 119.3° | 119.5° |
| O1 | C4 | C3 | 117.3° | 120.5° |
| C4 | O1 | H18 | 109.5° | 114.0° |
| C4 | C3 | N1 | 118.5° | 120.7° |
| C4 | C3 | C8 | 121.0° | 119.7° |
| C2 | N1 | C3 | 124.4° | 121.8° |
| N1 | C2 | H3 | 119.2° | 119.6° |
| N1 | C3 | C8 | 120.5° | 119.7° |
| C3 | C8 | H5 | 109.5° | 109.5° |
| C3 | C8 | H6 | 109.5° | 109.4° |
| C3 | C8 | H7 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.4° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H19 | C7 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C25 | O12 | C11 | 179.3° | 180.0° |
| O11 | C25 | C11 | C12 | 62.2° | 0.0° |
| O11 | C25 | C11 | C10 | 167.7° | 120.0° |
| O11 | C25 | C11 | H10 | 53.7° | 120.0° |
| O11 | C25 | O12 | H22 | 0.0° | 0.0° |
| O12 | C25 | C11 | C12 | 118.5° | 180.0° |
| O12 | C25 | C11 | C10 | 11.7° | 60.0° |
| O12 | C25 | C11 | H10 | 125.6° | 60.0° |
| C25 | C11 | C12 | C10 | 130.7° | 120.0° |
| C25 | C11 | C12 | H10 | 115.9° | 120.0° |
| C25 | C11 | C10 | H10 | 113.9° | 120.0° |
| C25 | C11 | C12 | C13 | 159.9° | 65.0° |
| C25 | C11 | C10 | C9 | 129.7° | 65.0° |
| C25 | C11 | C10 | H8 | 8.6° | 55.0° |
| C25 | C11 | C10 | H9 | 109.3° | 175.0° |
| C25 | C11 | C12 | H11 | 39.1° | 55.0° |
| C25 | C11 | C12 | H12 | 79.4° | 175.0° |
| C11 | C25 | O12 | H22 | 179.3° | 180.0° |
| C12 | C11 | C10 | H10 | 113.4° | 120.0° |
| C11 | C12 | C13 | H11 | 120.7° | 120.0° |
| C11 | C12 | C13 | H12 | 120.7° | 120.1° |
| C12 | C11 | C10 | C9 | 3.0° | 175.0° |
| C11 | C12 | C13 | C14 | 49.9° | 180.0° |
| C12 | C11 | C10 | H8 | 124.1° | 65.0° |
| C12 | C11 | C10 | H9 | 118.1° | 55.0° |
| C11 | C12 | H11 | H12 | 117.9° | 120.0° |
| C11 | C12 | C13 | H13 | 171.5° | 60.0° |
| C11 | C12 | C13 | H14 | 71.7° | 60.0° |
| C10 | C11 | C12 | C13 | 69.4° | 175.0° |
| C11 | C10 | C9 | H8 | 121.1° | 120.0° |
| C11 | C10 | C9 | H9 | 121.1° | 120.0° |
| C11 | C10 | C9 | N2 | 105.5° | 119.6° |
| C11 | C10 | C9 | H4 | 74.5° | 60.4° |
| C11 | C10 | H8 | H9 | 116.6° | 120.0° |
| C10 | C11 | C12 | H11 | 169.9° | 65.0° |
| C10 | C11 | C12 | H12 | 51.3° | 55.0° |
| C12 | C13 | C14 | H13 | 121.6° | 120.0° |
| C12 | C13 | C14 | H14 | 121.6° | 120.0° |
| C13 | C12 | C11 | H10 | 44.0° | 55.0° |
| C13 | C12 | H11 | H12 | 117.8° | 119.9° |
| C12 | C13 | H13 | H14 | 114.8° | 120.0° |
| C12 | C13 | C14 | H15 | 180.0° | 60.0° |
| C12 | C13 | C14 | H16 | 60.0° | 60.0° |
| C12 | C13 | C14 | H17 | 60.0° | 180.0° |
| C10 | C9 | N2 | H4 | 180.0° | 180.0° |
| C10 | C9 | N2 | C6 | 0.7° | 5.5° |
| C9 | C10 | H8 | H9 | 116.6° | 120.0° |
| C9 | C10 | C11 | H10 | 116.4° | 55.0° |
| C9 | N2 | C6 | C5 | 150.4° | 175.0° |
| C9 | N2 | C6 | H1 | 29.9° | 54.9° |
| C9 | N2 | C6 | H2 | 89.1° | 65.1° |
| N2 | C9 | C10 | H8 | 133.4° | 120.4° |
| N2 | C9 | C10 | H9 | 15.6° | 0.3° |
| O9 | P1 | O10 | O8 | 131.5° | 120.0° |
| O9 | P1 | O10 | O7 | 115.6° | 120.0° |
| O9 | P1 | O8 | O7 | 112.0° | 119.9° |
| O9 | P1 | O7 | C7 | 76.7° | 55.0° |
| O9 | P1 | O10 | H21 | 0.0° | 59.9° |
| O9 | P1 | O8 | H23 | 0.0° | 180.0° |
| C14 | C13 | C12 | H11 | 70.8° | 60.0° |
| C14 | C13 | C12 | H12 | 170.6° | 60.0° |
| C14 | C13 | H13 | H14 | 114.9° | 119.9° |
| C13 | C14 | H15 | H16 | 120.0° | 119.9° |
| C13 | C14 | H15 | H17 | 120.0° | 120.1° |
| C13 | C14 | H16 | H17 | 120.0° | 120.0° |
| O10 | P1 | O8 | O7 | 117.6° | 120.0° |
| O10 | P1 | O7 | C7 | 43.2° | 175.0° |
| O10 | P1 | O8 | H23 | 130.5° | 60.0° |
| O8 | P1 | O7 | C7 | 164.7° | 64.9° |
| O8 | P1 | O10 | H21 | 131.5° | 60.1° |
| P1 | O7 | C7 | C1 | 161.7° | 180.0° |
| P1 | O7 | C7 | H19 | 41.6° | 60.0° |
| P1 | O7 | C7 | H20 | 78.1° | 60.0° |
| O7 | P1 | O10 | H21 | 115.6° | 179.9° |
| O7 | P1 | O8 | H23 | 112.0° | 60.0° |
| N2 | C6 | C5 | H1 | 120.5° | 120.0° |
| N2 | C6 | C5 | H2 | 120.5° | 120.0° |
| N2 | C6 | C5 | C1 | 146.0° | 90.0° |
| N2 | C6 | C5 | C4 | 31.9° | 90.1° |
| N2 | C6 | H1 | H2 | 118.5° | 120.0° |
| C6 | N2 | C9 | H4 | 179.3° | 174.5° |
| C6 | C5 | C1 | C7 | 1.3° | 0.3° |
| C6 | C5 | C1 | C4 | 178.0° | 179.9° |
| C6 | C5 | C1 | C2 | 179.2° | 179.8° |
| C6 | C5 | C4 | O1 | 0.5° | 0.0° |
| C6 | C5 | C4 | C3 | 178.5° | 179.9° |
| C5 | C6 | H1 | H2 | 118.6° | 120.0° |
| O7 | C7 | C1 | H19 | 120.1° | 120.0° |
| O7 | C7 | C1 | H20 | 120.1° | 120.0° |
| O7 | C7 | C1 | C5 | 68.5° | 179.5° |
| O7 | C7 | C1 | C2 | 111.0° | 0.0° |
| O7 | C7 | H19 | H20 | 119.6° | 120.0° |
| C7 | C1 | C5 | C2 | 179.5° | 179.5° |
| C7 | C1 | C5 | C4 | 179.3° | 179.7° |
| C7 | C1 | C2 | N1 | 178.9° | 180.0° |
| C7 | C1 | C2 | H3 | 1.0° | 0.6° |
| C1 | C7 | H19 | H20 | 119.6° | 120.0° |
| C1 | C5 | C4 | O1 | 178.6° | 180.0° |
| C1 | C5 | C4 | C3 | 0.5° | 0.0° |
| C5 | C1 | C2 | N1 | 1.6° | 0.5° |
| C1 | C5 | C6 | H1 | 25.5° | 150.0° |
| C1 | C5 | C6 | H2 | 93.5° | 30.0° |
| C5 | C1 | C2 | H3 | 178.4° | 180.0° |
| C5 | C1 | C7 | H19 | 51.7° | 60.6° |
| C5 | C1 | C7 | H20 | 171.4° | 59.5° |
| C4 | C5 | C1 | C2 | 1.2° | 0.3° |
| C5 | C4 | O1 | C3 | 179.1° | 180.0° |
| C5 | C4 | C3 | N1 | 0.1° | 0.0° |
| C5 | C4 | C3 | C8 | 180.0° | 179.7° |
| C4 | C5 | C6 | H1 | 152.4° | 30.0° |
| C4 | C5 | C6 | H2 | 88.5° | 150.0° |
| C5 | C4 | O1 | H18 | 180.0° | 90.0° |
| C1 | C2 | N1 | H3 | 180.0° | 179.4° |
| C1 | C2 | N1 | C3 | 1.2° | 0.5° |
| C2 | C1 | C7 | H19 | 128.9° | 120.0° |
| C2 | C1 | C7 | H20 | 9.1° | 120.0° |
| O1 | C4 | C3 | N1 | 179.0° | 180.0° |
| O1 | C4 | C3 | C8 | 0.9° | 0.3° |
| C4 | C3 | N1 | C2 | 0.5° | 0.3° |
| C4 | C3 | N1 | C8 | 179.9° | 179.7° |
| C4 | C3 | C8 | H5 | 179.9° | 89.7° |
| C4 | C3 | C8 | H6 | 60.1° | 30.3° |
| C4 | C3 | C8 | H7 | 59.9° | 150.3° |
| C3 | C4 | O1 | H18 | 0.9° | 90.0° |
| C2 | N1 | C3 | C8 | 179.6° | 180.0° |
| C3 | N1 | C2 | H3 | 178.8° | 180.0° |
| N1 | C3 | C8 | H5 | 0.0° | 90.0° |
| N1 | C3 | C8 | H6 | 120.0° | 150.0° |
| N1 | C3 | C8 | H7 | 120.0° | 30.0° |
| C3 | C8 | H5 | H6 | 120.0° | 120.0° |
| C3 | C8 | H5 | H7 | 120.0° | 120.0° |
| C3 | C8 | H6 | H7 | 120.0° | 119.9° |
| H4 | C9 | C10 | H8 | 46.6° | 59.6° |
| H4 | C9 | C10 | H9 | 164.4° | 179.6° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H8 | C10 | C11 | H10 | 122.5° | 175.0° |
| H9 | C10 | C11 | H10 | 4.7° | 65.0° |
| H10 | C11 | C12 | H11 | 76.8° | 175.0° |
| H10 | C11 | C12 | H12 | 164.7° | 65.0° |
| H11 | C12 | C13 | H13 | 50.8° | 180.0° |
| H11 | C12 | C13 | H14 | 167.6° | 60.0° |
| H12 | C12 | C13 | H13 | 67.8° | 60.1° |
| H12 | C12 | C13 | H14 | 49.0° | 180.0° |
| H13 | C13 | C14 | H15 | 58.4° | 180.0° |
| H13 | C13 | C14 | H16 | 178.4° | 60.0° |
| H13 | C13 | C14 | H17 | 61.6° | 60.0° |
| H14 | C13 | C14 | H15 | 58.4° | 60.0° |
| H14 | C13 | C14 | H16 | 61.6° | 180.0° |
| H14 | C13 | C14 | H17 | 178.4° | 60.0° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
