A1C8P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C40 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| C40 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C25 | N4 | sing | 1.47Å | 1.46Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C24 | sing | 1.47Å | 1.47Å | |
| C29 | C30 | sing | 1.51Å | 1.51Å | |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C31 | N5 | sing | 1.47Å | 1.46Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| N4 | H22 | sing | 1.01Å | 1.00Å | |
| C40 | H24 | sing | 1.08Å | 1.08Å | |
| C39 | H25 | sing | 1.08Å | 1.08Å | |
| N5 | H26 | sing | 1.01Å | 1.00Å | |
| N5 | H27 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C39 | C40 | C26 | 120.8° | 119.9° |
| C40 | C39 | C29 | 121.0° | 120.0° |
| C39 | C40 | H24 | 119.6° | 120.1° |
| C40 | C39 | H25 | 119.5° | 119.9° |
| C40 | C26 | C25 | 120.9° | 120.0° |
| C40 | C26 | C27 | 118.2° | 120.0° |
| C26 | C40 | H24 | 119.6° | 120.0° |
| C39 | C29 | C30 | 121.1° | 120.0° |
| C39 | C29 | C28 | 118.1° | 120.0° |
| C29 | C39 | H25 | 119.5° | 120.0° |
| C26 | C25 | N4 | 112.2° | 109.5° |
| C25 | C26 | C27 | 120.8° | 120.1° |
| C26 | C25 | H14 | 108.8° | 109.5° |
| C26 | C25 | H15 | 108.8° | 109.4° |
| C25 | N4 | C24 | 116.0° | 111.0° |
| N4 | C25 | H14 | 108.8° | 109.5° |
| N4 | C25 | H15 | 108.8° | 109.5° |
| C25 | N4 | H22 | 107.8° | 111.0° |
| C26 | C27 | C28 | 120.9° | 120.0° |
| C26 | C27 | H16 | 119.5° | 119.9° |
| N4 | C24 | C23 | 114.3° | 109.5° |
| N4 | C24 | H12 | 108.3° | 109.5° |
| N4 | C24 | H13 | 108.2° | 109.5° |
| C24 | N4 | H22 | 107.8° | 111.0° |
| C30 | C29 | C28 | 120.8° | 120.0° |
| C29 | C30 | C31 | 112.9° | 109.5° |
| C29 | C30 | H18 | 108.6° | 109.4° |
| C29 | C30 | H19 | 108.6° | 109.5° |
| C29 | C28 | C27 | 121.0° | 120.0° |
| C29 | C28 | H17 | 119.5° | 120.0° |
| C30 | C31 | N5 | 112.0° | 109.5° |
| C31 | C30 | H18 | 108.6° | 109.4° |
| C31 | C30 | H19 | 108.6° | 109.5° |
| C30 | C31 | H20 | 108.8° | 109.5° |
| C30 | C31 | H21 | 108.8° | 109.5° |
| C28 | C27 | H16 | 119.6° | 120.0° |
| C27 | C28 | H17 | 119.5° | 120.0° |
| C24 | C23 | C22 | 112.2° | 109.5° |
| C24 | C23 | H10 | 108.8° | 109.5° |
| C24 | C23 | H11 | 108.8° | 109.5° |
| C23 | C24 | H12 | 108.2° | 109.5° |
| C23 | C24 | H13 | 108.2° | 109.4° |
| N5 | C31 | H20 | 108.8° | 109.5° |
| N5 | C31 | H21 | 108.9° | 109.5° |
| C31 | N5 | H26 | 109.5° | 111.0° |
| C31 | N5 | H27 | 109.5° | 111.1° |
| C23 | C22 | C21 | 115.3° | 109.5° |
| C23 | C22 | H8 | 108.0° | 109.4° |
| C23 | C22 | H9 | 108.0° | 109.4° |
| C22 | C23 | H10 | 108.8° | 109.5° |
| C22 | C23 | H11 | 108.8° | 109.4° |
| C21 | C20 | C19 | 114.7° | 109.5° |
| C20 | C21 | C22 | 112.7° | 109.5° |
| C21 | C20 | H4 | 108.2° | 109.5° |
| C21 | C20 | H5 | 108.2° | 109.4° |
| C20 | C21 | H6 | 108.7° | 109.5° |
| C20 | C21 | H7 | 108.7° | 109.4° |
| C20 | C19 | H1 | 109.5° | 109.5° |
| C20 | C19 | H2 | 109.4° | 109.5° |
| C20 | C19 | H3 | 109.5° | 109.5° |
| C19 | C20 | H4 | 108.1° | 109.5° |
| C19 | C20 | H5 | 108.1° | 109.5° |
| C22 | C21 | H6 | 108.7° | 109.5° |
| C22 | C21 | H7 | 108.6° | 109.5° |
| C21 | C22 | H8 | 108.0° | 109.5° |
| C21 | C22 | H9 | 108.0° | 109.5° |
| H1 | C19 | H2 | 109.5° | 109.4° |
| H1 | C19 | H3 | 109.5° | 109.5° |
| H2 | C19 | H3 | 109.4° | 109.4° |
| H4 | C20 | H5 | 109.5° | 109.4° |
| H6 | C21 | H7 | 109.5° | 109.4° |
| H8 | C22 | H9 | 109.5° | 109.4° |
| H10 | C23 | H11 | 109.5° | 109.4° |
| H12 | C24 | H13 | 109.5° | 109.4° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H18 | C30 | H19 | 109.5° | 109.5° |
| H20 | C31 | H21 | 109.4° | 109.5° |
| H26 | N5 | H27 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C39 | C40 | C26 | H24 | 180.0° | 179.6° |
| C40 | C39 | C29 | H25 | 180.0° | 179.6° |
| C39 | C40 | C26 | C25 | 176.5° | 179.8° |
| C39 | C40 | C26 | C27 | 0.7° | 0.5° |
| C40 | C39 | C29 | C30 | 179.2° | 179.8° |
| C40 | C39 | C29 | C28 | 0.1° | 0.2° |
| C26 | C40 | C39 | C29 | 0.3° | 0.4° |
| C40 | C26 | C25 | C27 | 177.1° | 179.7° |
| C40 | C26 | C25 | N4 | 65.6° | 90.3° |
| C40 | C26 | C27 | C28 | 0.8° | 0.3° |
| C40 | C26 | C25 | H14 | 54.8° | 29.8° |
| C40 | C26 | C25 | H15 | 174.0° | 149.7° |
| C40 | C26 | C27 | H16 | 179.2° | 179.7° |
| C26 | C40 | C39 | H25 | 179.8° | 180.0° |
| C39 | C29 | C30 | C28 | 179.1° | 180.0° |
| C39 | C29 | C30 | C31 | 131.1° | 89.9° |
| C39 | C29 | C28 | C27 | 0.0° | 0.1° |
| C39 | C29 | C28 | H17 | 180.0° | 179.9° |
| C39 | C29 | C30 | H18 | 108.4° | 30.0° |
| C39 | C29 | C30 | H19 | 10.6° | 150.0° |
| C29 | C39 | C40 | H24 | 179.7° | 180.0° |
| C26 | C25 | N4 | H14 | 120.4° | 120.1° |
| C26 | C25 | N4 | H15 | 120.4° | 119.9° |
| C26 | C25 | N4 | C24 | 60.8° | 180.0° |
| C25 | C26 | C27 | C28 | 176.4° | 180.0° |
| C26 | C25 | H14 | H15 | 118.8° | 119.9° |
| C25 | C26 | C27 | H16 | 3.6° | 0.0° |
| C26 | C25 | N4 | H22 | 60.1° | 56.0° |
| C25 | C26 | C40 | H24 | 3.5° | 0.2° |
| N4 | C25 | C26 | C27 | 111.6° | 90.0° |
| C25 | N4 | C24 | H22 | 120.9° | 124.0° |
| C25 | N4 | C24 | C23 | 83.4° | 180.0° |
| C25 | N4 | C24 | H12 | 37.3° | 60.0° |
| C25 | N4 | C24 | H13 | 155.9° | 60.0° |
| N4 | C25 | H14 | H15 | 118.8° | 120.0° |
| C26 | C27 | C28 | C29 | 0.5° | NaN° |
| C26 | C27 | C28 | H16 | 180.0° | 180.0° |
| C27 | C26 | C25 | H14 | 128.0° | 150.0° |
| C27 | C26 | C25 | H15 | 8.8° | 30.0° |
| C26 | C27 | C28 | H17 | 179.5° | 180.0° |
| C27 | C26 | C40 | H24 | 179.3° | 180.0° |
| N4 | C24 | C23 | H12 | 120.7° | 120.0° |
| N4 | C24 | C23 | H13 | 120.7° | 120.0° |
| N4 | C24 | C23 | C22 | 157.2° | 180.0° |
| N4 | C24 | C23 | H10 | 82.4° | 60.0° |
| N4 | C24 | C23 | H11 | 36.8° | 60.0° |
| N4 | C24 | H12 | H13 | 117.8° | 120.0° |
| C24 | N4 | C25 | H14 | 178.8° | 60.0° |
| C24 | N4 | C25 | H15 | 59.6° | 60.0° |
| C29 | C30 | C31 | H18 | 120.5° | 119.9° |
| C29 | C30 | C31 | H19 | 120.5° | 120.0° |
| C30 | C29 | C28 | C27 | 179.1° | 180.0° |
| C29 | C30 | C31 | N5 | 64.0° | 180.0° |
| C30 | C29 | C28 | H17 | 0.9° | 0.0° |
| C29 | C30 | H18 | H19 | 118.4° | 120.0° |
| C29 | C30 | C31 | H20 | 56.4° | 60.1° |
| C29 | C30 | C31 | H21 | 175.6° | 59.9° |
| C30 | C29 | C39 | H25 | 0.8° | 0.2° |
| C28 | C29 | C30 | C31 | 49.8° | 90.0° |
| C29 | C28 | C27 | H17 | 180.0° | 180.0° |
| C29 | C28 | C27 | H16 | 179.5° | 180.0° |
| C28 | C29 | C30 | H18 | 70.7° | 150.0° |
| C28 | C29 | C30 | H19 | 170.3° | 30.0° |
| C28 | C29 | C39 | H25 | 179.9° | 179.8° |
| C30 | C31 | N5 | H20 | 120.4° | 120.0° |
| C30 | C31 | N5 | H21 | 120.4° | 120.1° |
| C31 | C30 | H18 | H19 | 118.4° | 120.1° |
| C30 | C31 | H20 | H21 | 118.8° | 120.0° |
| C30 | C31 | N5 | H26 | 180.0° | 179.9° |
| C30 | C31 | N5 | H27 | 60.0° | 56.1° |
| C24 | C23 | C22 | H10 | 120.4° | 120.0° |
| C24 | C23 | C22 | H11 | 120.4° | 120.1° |
| C24 | C23 | C22 | C21 | 62.4° | 180.0° |
| C24 | C23 | C22 | H8 | 176.8° | 59.9° |
| C24 | C23 | C22 | H9 | 58.5° | 59.9° |
| C24 | C23 | H10 | H11 | 118.8° | 120.0° |
| C23 | C24 | H12 | H13 | 117.8° | 119.9° |
| C23 | C24 | N4 | H22 | 155.7° | 56.0° |
| N5 | C31 | C30 | H18 | 175.5° | 60.1° |
| N5 | C31 | C30 | H19 | 56.6° | 60.0° |
| N5 | C31 | H20 | H21 | 118.9° | 120.0° |
| C31 | N5 | H26 | H27 | 120.0° | 124.1° |
| C23 | C22 | C21 | C20 | 53.8° | 180.0° |
| C23 | C22 | C21 | H8 | 120.9° | 120.0° |
| C23 | C22 | C21 | H9 | 120.9° | 120.0° |
| C23 | C22 | C21 | H6 | 66.7° | 60.0° |
| C23 | C22 | C21 | H7 | 174.3° | 60.0° |
| C23 | C22 | H8 | H9 | 117.4° | 119.9° |
| C22 | C23 | H10 | H11 | 118.7° | 119.9° |
| C22 | C23 | C24 | H12 | 36.4° | 60.0° |
| C22 | C23 | C24 | H13 | 82.1° | 60.0° |
| C21 | C20 | C19 | H4 | 120.8° | 120.0° |
| C21 | C20 | C19 | H5 | 120.8° | 120.0° |
| C20 | C21 | C22 | H6 | 120.5° | 120.0° |
| C20 | C21 | C22 | H7 | 120.5° | 120.0° |
| C21 | C20 | C19 | H1 | 180.0° | 180.0° |
| C21 | C20 | C19 | H2 | 60.0° | 60.0° |
| C21 | C20 | C19 | H3 | 60.0° | 60.0° |
| C21 | C20 | H4 | H5 | 117.7° | 119.9° |
| C20 | C21 | H6 | H7 | 118.6° | 119.9° |
| C20 | C21 | C22 | H8 | 67.0° | 60.0° |
| C20 | C21 | C22 | H9 | 174.7° | 60.0° |
| C19 | C20 | C21 | C22 | 168.8° | 180.0° |
| C20 | C19 | H1 | H2 | 120.0° | 120.0° |
| C20 | C19 | H1 | H3 | 120.0° | 120.0° |
| C20 | C19 | H2 | H3 | 120.0° | 120.0° |
| C19 | C20 | H4 | H5 | 117.6° | 120.0° |
| C19 | C20 | C21 | H6 | 70.7° | 60.0° |
| C19 | C20 | C21 | H7 | 48.3° | 59.9° |
| C22 | C21 | C20 | H4 | 70.5° | 60.0° |
| C22 | C21 | C20 | H5 | 48.0° | 59.9° |
| C22 | C21 | H6 | H7 | 118.5° | 120.0° |
| C21 | C22 | H8 | H9 | 117.3° | 120.1° |
| C21 | C22 | C23 | H10 | 58.1° | 60.0° |
| C21 | C22 | C23 | H11 | 177.2° | 59.9° |
| H1 | C19 | H2 | H3 | 120.0° | 119.9° |
| H1 | C19 | C20 | H4 | 59.2° | 60.0° |
| H1 | C19 | C20 | H5 | 59.2° | 60.0° |
| H2 | C19 | C20 | H4 | 179.3° | 60.0° |
| H2 | C19 | C20 | H5 | 60.8° | 180.0° |
| H3 | C19 | C20 | H4 | 60.8° | 180.0° |
| H3 | C19 | C20 | H5 | 179.3° | 60.0° |
| H4 | C20 | C21 | H6 | 50.0° | NaN° |
| H4 | C20 | C21 | H7 | 169.1° | 60.1° |
| H5 | C20 | C21 | H6 | 168.5° | 60.1° |
| H5 | C20 | C21 | H7 | 72.4° | NaN° |
| H6 | C21 | C22 | H8 | 172.5° | 180.0° |
| H6 | C21 | C22 | H9 | 54.2° | 60.0° |
| H7 | C21 | C22 | H8 | 53.4° | 60.0° |
| H7 | C21 | C22 | H9 | 64.8° | 180.0° |
| H8 | C22 | C23 | H10 | 62.8° | 180.0° |
| H8 | C22 | C23 | H11 | 56.4° | 60.1° |
| H9 | C22 | C23 | H10 | 178.9° | 60.1° |
| H9 | C22 | C23 | H11 | 61.9° | NaN° |
| H10 | C23 | C24 | H12 | 156.8° | 180.0° |
| H10 | C23 | C24 | H13 | 38.3° | 60.0° |
| H11 | C23 | C24 | H12 | 84.0° | 60.1° |
| H11 | C23 | C24 | H13 | 157.5° | 180.0° |
| H12 | C24 | N4 | H22 | 83.6° | 64.0° |
| H13 | C24 | N4 | H22 | 35.0° | 176.0° |
| H14 | C25 | N4 | H22 | 60.3° | 176.1° |
| H15 | C25 | N4 | H22 | 179.5° | 63.9° |
| H16 | C27 | C28 | H17 | 0.5° | 0.0° |
| H18 | C30 | C31 | H20 | 64.1° | 180.0° |
| H18 | C30 | C31 | H21 | 55.1° | 60.0° |
| H19 | C30 | C31 | H20 | 177.0° | 60.0° |
| H19 | C30 | C31 | H21 | 63.8° | 180.0° |
| H20 | C31 | N5 | H26 | 59.6° | 59.9° |
| H20 | C31 | N5 | H27 | 179.6° | 176.0° |
| H21 | C31 | N5 | H26 | 59.6° | 60.0° |
| H21 | C31 | N5 | H27 | 60.4° | 64.0° |
| H24 | C40 | C39 | H25 | 0.2° | 0.4° |






