A1A8F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C4 | C2 | sing | 1.53Å | 1.58Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C2 | C14 | sing | 1.53Å | 1.61Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C14 | N1 | sing | 1.47Å | 1.50Å | |
| C6 | N1 | sing | 1.47Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.60Å | |
| N1 | C8 | sing | 1.38Å | 1.49Å | |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| C12 | C11 | sing | 1.46Å | 1.46Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| C8 | C11 | doub | 1.40Å | 1.45Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.46Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 106.6° | 109.5° |
| C1 | C2 | C4 | 107.9° | 109.5° |
| C1 | C2 | C14 | 110.1° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C3 | C2 | C4 | 110.3° | 109.5° |
| C3 | C2 | C14 | 108.6° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C4 | C5 | 118.1° | 109.2° |
| C4 | C2 | C14 | 113.2° | 109.3° |
| C2 | C4 | H8 | 107.3° | 109.5° |
| C2 | C4 | H9 | 107.3° | 109.5° |
| C4 | C5 | C6 | 115.6° | 109.3° |
| C5 | C4 | H8 | 107.2° | 109.6° |
| C5 | C4 | H9 | 107.3° | 109.5° |
| C4 | C5 | H11 | 107.9° | 109.5° |
| C4 | C5 | H10 | 107.9° | 109.5° |
| C2 | C14 | N1 | 119.4° | 109.5° |
| C2 | C14 | H19 | 106.9° | 109.5° |
| C2 | C14 | H20 | 106.9° | 109.5° |
| C5 | C6 | N1 | 106.3° | 109.5° |
| C5 | C6 | C7 | 110.1° | 109.5° |
| C6 | C5 | H11 | 107.9° | 109.5° |
| C6 | C5 | H10 | 107.9° | 109.5° |
| C5 | C6 | H1 | 108.2° | 109.5° |
| C14 | N1 | C6 | 111.7° | 111.2° |
| C14 | N1 | C8 | 120.5° | 111.0° |
| N1 | C14 | H19 | 106.9° | 109.4° |
| N1 | C14 | H20 | 106.9° | 109.5° |
| N1 | C6 | C7 | 115.8° | 109.5° |
| C6 | N1 | C8 | 124.7° | 111.0° |
| N1 | C6 | H1 | 108.6° | 109.5° |
| C6 | C7 | O1 | 111.8° | 109.4° |
| C7 | C6 | H1 | 107.6° | 109.4° |
| C6 | C7 | H12 | 108.9° | 109.5° |
| C6 | C7 | H13 | 108.9° | 109.5° |
| N1 | C8 | C11 | 125.4° | 120.8° |
| N1 | C8 | N2 | 118.3° | 120.8° |
| C7 | O1 | H14 | 109.5° | 114.0° |
| O1 | C7 | H12 | 108.9° | 109.5° |
| O1 | C7 | H13 | 108.9° | 109.5° |
| C11 | C12 | C13 | 108.6° | 106.8° |
| C12 | C11 | C8 | 140.2° | 135.1° |
| C12 | C11 | C10 | 103.7° | 106.2° |
| C11 | C12 | H16 | 125.7° | 126.5° |
| C12 | C13 | N4 | 108.3° | 109.8° |
| C13 | C12 | H16 | 125.7° | 126.6° |
| C12 | C13 | H17 | 125.9° | 125.1° |
| C11 | C8 | N2 | 116.3° | 118.3° |
| C8 | C11 | C10 | 116.1° | 118.7° |
| C8 | N2 | C9 | 121.3° | 121.0° |
| C11 | C10 | N4 | 108.1° | 107.1° |
| C11 | C10 | N3 | 126.8° | 118.6° |
| C13 | N4 | C10 | 111.3° | 110.1° |
| N4 | C13 | H17 | 125.9° | 125.1° |
| C13 | N4 | H18 | 124.3° | 124.9° |
| N2 | C9 | N3 | 127.3° | 122.8° |
| N2 | C9 | H15 | 116.3° | 118.6° |
| N4 | C10 | N3 | 125.1° | 134.3° |
| C10 | N4 | H18 | 124.4° | 125.0° |
| C10 | N3 | C9 | 112.3° | 120.7° |
| N3 | C9 | H15 | 116.4° | 118.6° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H4 | C1 | H2 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.4° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H11 | C5 | H10 | 109.5° | 109.6° |
| H12 | C7 | H13 | 109.4° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 116.8° | 120.1° |
| C1 | C2 | C3 | C14 | 118.6° | 120.1° |
| C1 | C2 | C4 | C14 | 122.1° | 119.9° |
| C1 | C2 | C4 | C5 | 111.2° | 177.6° |
| C1 | C2 | C14 | N1 | 119.6° | 179.1° |
| C2 | C1 | H3 | H4 | 120.0° | 120.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C1 | C2 | C4 | H8 | 127.6° | 62.4° |
| C1 | C2 | C4 | H9 | 10.1° | 57.7° |
| C1 | C2 | C14 | H19 | 1.8° | 59.1° |
| C1 | C2 | C14 | H20 | 119.0° | 60.9° |
| C3 | C2 | C4 | C14 | 121.9° | 120.0° |
| C3 | C2 | C4 | C5 | 132.8° | 62.3° |
| C3 | C2 | C14 | N1 | 124.0° | 60.8° |
| C3 | C2 | C1 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | H4 | 60.0° | 59.9° |
| C3 | C2 | C1 | H2 | 60.0° | 60.1° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C3 | C2 | C4 | H8 | 11.6° | 57.7° |
| C3 | C2 | C4 | H9 | 105.9° | 177.8° |
| C3 | C2 | C14 | H19 | 114.6° | 179.2° |
| C3 | C2 | C14 | H20 | 2.6° | 59.2° |
| C2 | C4 | C5 | H8 | 121.2° | 120.0° |
| C2 | C4 | C5 | H9 | 121.2° | 119.9° |
| C2 | C4 | C5 | C6 | 18.9° | 57.6° |
| C4 | C2 | C14 | N1 | 1.2° | 59.1° |
| C4 | C2 | C1 | H3 | 61.5° | 59.9° |
| C4 | C2 | C1 | H4 | 58.5° | 60.2° |
| C4 | C2 | C1 | H2 | 178.5° | 179.8° |
| C4 | C2 | C3 | H6 | 63.2° | 60.1° |
| C4 | C2 | C3 | H5 | 176.8° | 59.9° |
| C4 | C2 | C3 | H7 | 56.9° | 179.9° |
| C2 | C4 | H8 | H9 | 116.1° | 120.1° |
| C2 | C4 | C5 | H11 | 102.0° | 62.3° |
| C2 | C4 | C5 | H10 | 139.7° | 177.6° |
| C4 | C2 | C14 | H19 | 122.6° | 60.8° |
| C4 | C2 | C14 | H20 | 120.2° | 179.2° |
| C5 | C4 | C2 | C14 | 10.9° | 57.6° |
| C4 | C5 | C6 | H11 | 120.9° | 119.9° |
| C4 | C5 | C6 | H10 | 120.9° | 119.9° |
| C4 | C5 | C6 | N1 | 57.8° | 59.2° |
| C4 | C5 | C6 | C7 | 176.0° | 179.2° |
| C5 | C4 | H8 | H9 | 116.1° | 120.2° |
| C4 | C5 | H11 | H10 | 117.2° | 120.1° |
| C4 | C5 | C6 | H1 | 58.7° | 60.9° |
| C2 | C14 | N1 | H19 | 121.4° | 120.0° |
| C2 | C14 | N1 | H20 | 121.4° | 120.1° |
| C2 | C14 | N1 | C6 | 39.0° | 61.7° |
| C2 | C14 | N1 | C8 | 160.1° | 174.2° |
| C14 | C2 | C1 | H3 | 62.4° | 60.0° |
| C14 | C2 | C1 | H4 | 177.6° | 180.0° |
| C14 | C2 | C1 | H2 | 57.6° | 60.0° |
| C14 | C2 | C3 | H6 | 61.4° | 179.9° |
| C14 | C2 | C3 | H5 | 58.6° | 59.9° |
| C14 | C2 | C3 | H7 | 178.6° | 60.1° |
| C14 | C2 | C4 | H8 | 110.3° | 177.6° |
| C14 | C2 | C4 | H9 | 132.1° | 62.2° |
| C2 | C14 | H19 | H20 | 115.5° | 120.0° |
| C5 | C6 | N1 | C14 | 67.3° | 61.7° |
| C5 | C6 | N1 | C7 | 122.7° | 120.0° |
| C5 | C6 | N1 | H1 | 116.2° | 120.1° |
| C5 | C6 | C7 | H1 | 117.7° | 120.0° |
| C5 | C6 | N1 | C8 | 132.7° | 174.2° |
| C5 | C6 | C7 | O1 | 41.2° | 55.8° |
| C6 | C5 | C4 | H8 | 140.1° | 177.6° |
| C6 | C5 | C4 | H9 | 102.4° | 62.2° |
| C6 | C5 | H11 | H10 | 117.2° | 120.1° |
| C5 | C6 | C7 | H12 | 79.2° | 175.8° |
| C5 | C6 | C7 | H13 | 161.6° | 64.2° |
| C14 | N1 | C6 | C8 | 160.0° | 124.1° |
| C14 | N1 | C6 | C7 | 170.0° | 178.3° |
| C14 | N1 | C8 | C11 | 31.4° | 113.3° |
| C14 | N1 | C8 | N2 | 148.1° | 66.5° |
| C14 | N1 | C6 | H1 | 48.9° | 58.3° |
| N1 | C14 | H19 | H20 | 115.5° | 120.0° |
| N1 | C6 | C7 | H1 | 121.7° | 120.0° |
| N1 | C6 | C7 | O1 | 79.4° | 64.3° |
| C6 | N1 | C8 | C11 | 126.9° | 122.5° |
| C6 | N1 | C8 | N2 | 53.6° | 57.7° |
| N1 | C6 | C5 | H11 | 63.1° | 60.7° |
| N1 | C6 | C5 | H10 | 178.7° | 179.1° |
| N1 | C6 | C7 | H12 | 160.2° | 55.7° |
| N1 | C6 | C7 | H13 | 40.9° | 175.7° |
| C6 | N1 | C14 | H19 | 82.4° | 58.3° |
| C6 | N1 | C14 | H20 | 160.4° | 178.2° |
| C7 | C6 | N1 | C8 | 10.0° | 54.2° |
| C6 | C7 | O1 | H12 | 120.4° | 120.0° |
| C6 | C7 | O1 | H13 | 120.4° | 120.0° |
| C6 | C7 | O1 | H14 | 180.0° | 180.0° |
| C7 | C6 | C5 | H11 | 63.1° | 59.3° |
| C7 | C6 | C5 | H10 | 55.1° | 60.9° |
| C6 | C7 | H12 | H13 | 118.9° | 120.0° |
| N1 | C8 | C11 | C12 | 0.3° | 0.3° |
| N1 | C8 | C11 | N2 | 179.5° | 179.7° |
| N1 | C8 | C11 | C10 | 179.9° | 179.7° |
| N1 | C8 | N2 | C9 | 179.9° | 179.7° |
| C8 | N1 | C6 | H1 | 111.1° | 65.8° |
| C8 | N1 | C14 | H19 | 78.5° | 65.8° |
| C8 | N1 | C14 | H20 | 38.7° | 54.1° |
| O1 | C7 | C6 | H1 | 158.9° | 175.8° |
| O1 | C7 | H12 | H13 | 118.9° | 120.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C12 | C11 | C8 | C10 | 179.7° | 180.0° |
| C12 | C11 | C8 | N2 | 179.8° | 180.0° |
| C11 | C12 | C13 | N4 | 0.1° | 0.0° |
| C12 | C11 | C10 | N4 | 0.0° | 0.1° |
| C12 | C11 | C10 | N3 | 179.9° | 180.0° |
| C11 | C12 | C13 | H17 | 180.0° | 180.0° |
| C13 | C12 | C11 | C8 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | N4 | H17 | 180.0° | 180.0° |
| C12 | C13 | N4 | C10 | 0.1° | 0.0° |
| C12 | C13 | N4 | H18 | 179.9° | 180.0° |
| C11 | C8 | N2 | C9 | 0.6° | 0.0° |
| C8 | C11 | C10 | N4 | 179.8° | 180.0° |
| C8 | C11 | C10 | N3 | 0.1° | 0.0° |
| C8 | C11 | C12 | H16 | 0.3° | 0.0° |
| N2 | C8 | C11 | C10 | 0.4° | 0.0° |
| C8 | N2 | C9 | N3 | 0.4° | 0.0° |
| C8 | N2 | C9 | H15 | 179.6° | 180.0° |
| C11 | C10 | N4 | C13 | 0.0° | 0.0° |
| C11 | C10 | N4 | N3 | 179.9° | 180.0° |
| C11 | C10 | N3 | C9 | 0.1° | 0.1° |
| C10 | C11 | C12 | H16 | 179.9° | 179.9° |
| C11 | C10 | N4 | H18 | 180.0° | 180.0° |
| C13 | N4 | C10 | H18 | 180.0° | 179.9° |
| C13 | N4 | C10 | N3 | 179.9° | 180.0° |
| N4 | C13 | C12 | H16 | 179.9° | 180.0° |
| N2 | C9 | N3 | C10 | 0.0° | 0.1° |
| N2 | C9 | N3 | H15 | 180.0° | 180.0° |
| N4 | C10 | N3 | C9 | 180.0° | 179.9° |
| C10 | N4 | C13 | H17 | 180.0° | 179.9° |
| C10 | N3 | C9 | H15 | 180.0° | 180.0° |
| N3 | C10 | N4 | H18 | 0.1° | 0.0° |
| H14 | O1 | C7 | H12 | 59.7° | 60.0° |
| H14 | O1 | C7 | H13 | 59.6° | 60.0° |
| H3 | C1 | H4 | H2 | 120.0° | 119.9° |
| H6 | C3 | H5 | H7 | 120.0° | 119.9° |
| H8 | C4 | C5 | H11 | 19.2° | 57.7° |
| H8 | C4 | C5 | H10 | 99.0° | 62.5° |
| H9 | C4 | C5 | H11 | 136.8° | 177.8° |
| H9 | C4 | C5 | H10 | 18.5° | 57.7° |
| H11 | C5 | C6 | H1 | 179.6° | 179.2° |
| H10 | C5 | C6 | H1 | 62.2° | 59.1° |
| H1 | C6 | C7 | H12 | 38.5° | 64.2° |
| H1 | C6 | C7 | H13 | 80.7° | 55.7° |
| H16 | C12 | C13 | H17 | 0.1° | 0.0° |
| H17 | C13 | N4 | H18 | 0.0° | 0.0° |
