A1H3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C16 | sing | 1.51Å | 1.52Å | |
| C19 | N20 | sing | 1.47Å | 1.47Å | |
| C25 | N20 | sing | 1.47Å | 1.47Å | |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.34Å | Aromatic |
| N20 | C21 | sing | 1.47Å | 1.48Å | |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| N17 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C23 | O26 | sing | 1.43Å | 1.43Å | |
| C13 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | O7 | sing | 1.36Å | 1.39Å | |
| O7 | C5 | sing | 1.36Å | 1.39Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N6 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C10 | sing | 1.48Å | 1.51Å | |
| C10 | N11 | sing | 1.36Å | 1.30Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.33Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.46Å | Aromatic |
| N12 | C8 | doub | 1.31Å | 1.26Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| N11 | H20 | sing | 0.97Å | 1.00Å | |
| O26 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C19 | N20 | 112.3° | 109.5° |
| C19 | C16 | C15 | 121.7° | 119.5° |
| C19 | C16 | N17 | 118.4° | 119.6° |
| C16 | C19 | H6 | 108.7° | 109.5° |
| C16 | C19 | H7 | 108.7° | 109.5° |
| C19 | N20 | C25 | 113.8° | 111.0° |
| C19 | N20 | C21 | 111.2° | 111.0° |
| N20 | C19 | H6 | 108.8° | 109.5° |
| N20 | C19 | H7 | 108.8° | 109.4° |
| N20 | C25 | C24 | 112.1° | 109.5° |
| C25 | N20 | C21 | 112.9° | 111.2° |
| N20 | C25 | H15 | 108.8° | 109.4° |
| N20 | C25 | H16 | 108.8° | 109.4° |
| C25 | C24 | C23 | 111.0° | 109.3° |
| C25 | C24 | H13 | 109.1° | 109.5° |
| C25 | C24 | H14 | 109.1° | 109.5° |
| C24 | C25 | H15 | 108.8° | 109.5° |
| C24 | C25 | H16 | 108.9° | 109.5° |
| C16 | C15 | C14 | 119.1° | 119.2° |
| C15 | C16 | N17 | 119.9° | 120.9° |
| C16 | C15 | H4 | 120.4° | 120.4° |
| C15 | C14 | C13 | 119.7° | 118.3° |
| C15 | C14 | H3 | 120.2° | 120.8° |
| C14 | C15 | H4 | 120.5° | 120.4° |
| C16 | N17 | C18 | 122.1° | 121.8° |
| N20 | C21 | C22 | 111.2° | 109.5° |
| N20 | C21 | H8 | 109.1° | 109.4° |
| N20 | C21 | H9 | 109.0° | 109.5° |
| C24 | C23 | C22 | 108.6° | 109.2° |
| C24 | C23 | O26 | 110.2° | 109.5° |
| C24 | C23 | H12 | 109.6° | 109.6° |
| C23 | C24 | H13 | 109.1° | 109.5° |
| C23 | C24 | H14 | 109.1° | 109.5° |
| C14 | C13 | C18 | 118.4° | 119.1° |
| C14 | C13 | O7 | 123.8° | 120.4° |
| C13 | C14 | H3 | 120.2° | 120.8° |
| C21 | C22 | C23 | 110.0° | 109.3° |
| C22 | C21 | H8 | 109.0° | 109.5° |
| C22 | C21 | H9 | 109.1° | 109.5° |
| C21 | C22 | H10 | 109.3° | 109.5° |
| C21 | C22 | H11 | 109.4° | 109.5° |
| N17 | C18 | C13 | 120.8° | 120.7° |
| N17 | C18 | H5 | 119.6° | 119.7° |
| C22 | C23 | O26 | 107.7° | 109.5° |
| C23 | C22 | H10 | 109.3° | 109.5° |
| C23 | C22 | H11 | 109.3° | 109.5° |
| C22 | C23 | H12 | 109.6° | 109.6° |
| O26 | C23 | H12 | 111.1° | 109.5° |
| C23 | O26 | H22 | 109.5° | 114.1° |
| C18 | C13 | O7 | 117.7° | 120.5° |
| C13 | C18 | H5 | 119.6° | 119.7° |
| C13 | O7 | C5 | 125.0° | 118.0° |
| O7 | C5 | C4 | 123.3° | 119.5° |
| O7 | C5 | N6 | 117.3° | 119.5° |
| C4 | C5 | N6 | 119.4° | 120.9° |
| C5 | C4 | C3 | 119.6° | 119.3° |
| C5 | C4 | H17 | 120.2° | 120.3° |
| C5 | N6 | C1 | 122.2° | 121.8° |
| C4 | C3 | C2 | 119.3° | 118.3° |
| C4 | C3 | H2 | 120.4° | 120.8° |
| C3 | C4 | H17 | 120.2° | 120.4° |
| N6 | C1 | C2 | 120.9° | 120.7° |
| N6 | C1 | H1 | 119.6° | 119.7° |
| C3 | C2 | C1 | 118.6° | 119.0° |
| C3 | C2 | C10 | 122.7° | 120.5° |
| C2 | C3 | H2 | 120.3° | 120.8° |
| C1 | C2 | C10 | 118.7° | 120.5° |
| C2 | C1 | H1 | 119.5° | 119.7° |
| C2 | C10 | N11 | 127.8° | 126.3° |
| C2 | C10 | C9 | 123.7° | 126.3° |
| N11 | C10 | C9 | 108.5° | 107.3° |
| C10 | N11 | N12 | 109.7° | 107.7° |
| C10 | N11 | H20 | 125.1° | 126.2° |
| C10 | C9 | C8 | 105.5° | 107.8° |
| C10 | C9 | H19 | 127.2° | 126.1° |
| N11 | N12 | C8 | 110.6° | 108.6° |
| N12 | N11 | H20 | 125.2° | 126.1° |
| C9 | C8 | N12 | 105.6° | 108.6° |
| C9 | C8 | H18 | 127.2° | 125.7° |
| C8 | C9 | H19 | 127.2° | 126.1° |
| N12 | C8 | H18 | 127.2° | 125.7° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C19 | N20 | H6 | 120.4° | 120.0° |
| C16 | C19 | N20 | H7 | 120.4° | 120.0° |
| C16 | C19 | N20 | C25 | 164.5° | 170.0° |
| C19 | C16 | C15 | N17 | 179.9° | 180.0° |
| C19 | C16 | C15 | C14 | 179.8° | 180.0° |
| C16 | C19 | N20 | C21 | 66.7° | 65.8° |
| C19 | C16 | N17 | C18 | 179.9° | 179.9° |
| C19 | C16 | C15 | H4 | 0.1° | 0.0° |
| C16 | C19 | H6 | H7 | 118.7° | 120.1° |
| C19 | N20 | C25 | C21 | 128.0° | 124.1° |
| C19 | N20 | C25 | C24 | 168.3° | 174.1° |
| N20 | C19 | C16 | C15 | 127.4° | 95.0° |
| N20 | C19 | C16 | N17 | 52.7° | 85.0° |
| C19 | N20 | C21 | C22 | 152.4° | 174.1° |
| N20 | C19 | H6 | H7 | 118.7° | 119.9° |
| C19 | N20 | C21 | H8 | 32.1° | 54.1° |
| C19 | N20 | C21 | H9 | 87.4° | 65.9° |
| C19 | N20 | C25 | H15 | 47.9° | 65.8° |
| C19 | N20 | C25 | H16 | 71.3° | 54.1° |
| N20 | C25 | C24 | H15 | 120.4° | 120.0° |
| N20 | C25 | C24 | H16 | 120.4° | 120.0° |
| N20 | C25 | C24 | C23 | 34.8° | 59.2° |
| C25 | N20 | C21 | C22 | 23.1° | 61.7° |
| C25 | N20 | C19 | H6 | 44.1° | 50.0° |
| C25 | N20 | C19 | H7 | 75.1° | 70.0° |
| C25 | N20 | C21 | H8 | 97.2° | 178.3° |
| C25 | N20 | C21 | H9 | 143.4° | 58.3° |
| N20 | C25 | C24 | H13 | 85.4° | 179.1° |
| N20 | C25 | C24 | H14 | 155.0° | 60.8° |
| N20 | C25 | H15 | H16 | 118.8° | 119.9° |
| C24 | C25 | N20 | C21 | 63.7° | 61.7° |
| C25 | C24 | C23 | H13 | 120.2° | 119.9° |
| C25 | C24 | C23 | H14 | 120.2° | 120.0° |
| C25 | C24 | C23 | C22 | 27.1° | 57.6° |
| C25 | C24 | C23 | O26 | 144.8° | 62.3° |
| C25 | C24 | C23 | H12 | 92.6° | 177.6° |
| C25 | C24 | H13 | H14 | 119.3° | 120.1° |
| C24 | C25 | H15 | H16 | 118.8° | 120.0° |
| C16 | C15 | C14 | H4 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 1.0° | 0.0° |
| C15 | C16 | N17 | C18 | 0.0° | 0.1° |
| C16 | C15 | C14 | H3 | 179.0° | 180.0° |
| C15 | C16 | C19 | H6 | 112.2° | 145.0° |
| C15 | C16 | C19 | H7 | 7.0° | 25.0° |
| C14 | C15 | C16 | N17 | 0.0° | 0.0° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 2.0° | 0.0° |
| C15 | C14 | C13 | O7 | 178.4° | 179.7° |
| C16 | N17 | C18 | C13 | 1.0° | 0.1° |
| N17 | C16 | C15 | H4 | 180.0° | 180.0° |
| C16 | N17 | C18 | H5 | 179.0° | 179.7° |
| N17 | C16 | C19 | H6 | 67.7° | 35.0° |
| N17 | C16 | C19 | H7 | 173.1° | 155.0° |
| N20 | C21 | C22 | H8 | 120.3° | 120.0° |
| N20 | C21 | C22 | H9 | 120.2° | 120.0° |
| N20 | C21 | C22 | C23 | 40.3° | 59.2° |
| C21 | N20 | C19 | H6 | 172.9° | 174.2° |
| C21 | N20 | C19 | H7 | 53.7° | 54.2° |
| N20 | C21 | H8 | H9 | 119.2° | 120.0° |
| N20 | C21 | C22 | H10 | 79.7° | 179.2° |
| N20 | C21 | C22 | H11 | 160.4° | 60.8° |
| C21 | N20 | C25 | H15 | 175.9° | 58.3° |
| C21 | N20 | C25 | H16 | 56.7° | 178.2° |
| C24 | C23 | C22 | C21 | 66.7° | 57.6° |
| C24 | C23 | C22 | O26 | 119.3° | 119.9° |
| C24 | C23 | C22 | H12 | 119.7° | 120.0° |
| C24 | C23 | O26 | H12 | 121.7° | 120.2° |
| C24 | C23 | C22 | H10 | 53.3° | 177.6° |
| C24 | C23 | C22 | H11 | 173.1° | 62.3° |
| C23 | C24 | H13 | H14 | 119.3° | 120.1° |
| C23 | C24 | C25 | H15 | 155.2° | 60.8° |
| C23 | C24 | C25 | H16 | 85.6° | 179.1° |
| C24 | C23 | O26 | H22 | 180.0° | 60.3° |
| C14 | C13 | C18 | N17 | 1.9° | 0.1° |
| C14 | C13 | C18 | O7 | 176.6° | 179.7° |
| C14 | C13 | O7 | C5 | 64.6° | 70.1° |
| C13 | C14 | C15 | H4 | 179.0° | 180.0° |
| C14 | C13 | C18 | H5 | 178.1° | 179.7° |
| C21 | C22 | C23 | H10 | 120.1° | 120.0° |
| C21 | C22 | C23 | H11 | 120.1° | 120.0° |
| C21 | C22 | C23 | O26 | 174.0° | 62.2° |
| C22 | C21 | H8 | H9 | 119.2° | 120.0° |
| C21 | C22 | H10 | H11 | 119.8° | 120.1° |
| C21 | C22 | C23 | H12 | 52.9° | 177.7° |
| N17 | C18 | C13 | H5 | 180.0° | 179.6° |
| N17 | C18 | C13 | O7 | 178.6° | 179.7° |
| C22 | C23 | O26 | H12 | 120.1° | 120.1° |
| C23 | C22 | C21 | H8 | 160.6° | 179.2° |
| C23 | C22 | C21 | H9 | 79.9° | 60.8° |
| C23 | C22 | H10 | H11 | 119.8° | 120.1° |
| C22 | C23 | C24 | H13 | 147.3° | 177.5° |
| C22 | C23 | C24 | H14 | 93.1° | 62.3° |
| C22 | C23 | O26 | H22 | 61.8° | 180.0° |
| O26 | C23 | C22 | H10 | 66.0° | 57.7° |
| O26 | C23 | C22 | H11 | 53.8° | 177.8° |
| O26 | C23 | C24 | H13 | 95.0° | 57.6° |
| O26 | C23 | C24 | H14 | 24.6° | 177.8° |
| C18 | C13 | O7 | C5 | 119.0° | 110.2° |
| C18 | C13 | C14 | H3 | 178.1° | 180.0° |
| C13 | O7 | C5 | C4 | 5.1° | 174.2° |
| C13 | O7 | C5 | N6 | 175.1° | 6.1° |
| O7 | C13 | C14 | H3 | 1.6° | 0.3° |
| O7 | C13 | C18 | H5 | 1.4° | 0.1° |
| O7 | C5 | C4 | N6 | 179.8° | 179.7° |
| O7 | C5 | C4 | C3 | 179.9° | 180.0° |
| O7 | C5 | N6 | C1 | 180.0° | 179.7° |
| O7 | C5 | C4 | H17 | 0.1° | 0.0° |
| C5 | C4 | C3 | H17 | 180.0° | 179.9° |
| C4 | C5 | N6 | C1 | 0.2° | 0.6° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | H2 | 179.6° | 180.0° |
| N6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C5 | N6 | C1 | C2 | 0.2° | 0.6° |
| C5 | N6 | C1 | H1 | 179.8° | 179.7° |
| N6 | C5 | C4 | H17 | 179.7° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | C10 | 179.3° | 179.9° |
| N6 | C1 | C2 | C3 | 0.3° | 0.3° |
| N6 | C1 | C2 | H1 | 180.0° | 179.7° |
| N6 | C1 | C2 | C10 | 179.2° | 179.8° |
| C3 | C2 | C1 | C10 | 178.9° | 179.9° |
| C3 | C2 | C10 | N11 | 32.8° | 0.1° |
| C3 | C2 | C10 | C9 | 146.6° | 179.9° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C2 | C3 | C4 | H17 | 179.5° | 179.9° |
| C1 | C2 | C10 | N11 | 148.4° | 180.0° |
| C1 | C2 | C10 | C9 | 32.3° | 0.0° |
| C1 | C2 | C3 | H2 | 179.5° | 179.9° |
| C2 | C10 | N11 | C9 | 179.4° | 180.0° |
| C2 | C10 | N11 | N12 | 179.8° | 179.7° |
| C2 | C10 | C9 | C8 | 179.5° | 180.0° |
| C10 | C2 | C1 | H1 | 0.8° | 0.1° |
| C10 | C2 | C3 | H2 | 0.7° | 0.0° |
| C2 | C10 | C9 | H19 | 0.5° | 0.0° |
| C2 | C10 | N11 | H20 | 0.2° | 0.0° |
| C10 | N11 | N12 | H20 | 180.0° | 179.7° |
| N11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | N11 | N12 | C8 | 0.5° | 0.5° |
| N11 | C10 | C9 | H19 | 179.9° | 180.0° |
| C9 | C10 | N11 | N12 | 0.3° | 0.3° |
| C10 | C9 | C8 | H19 | 180.0° | 179.9° |
| C10 | C9 | C8 | N12 | 0.3° | 0.3° |
| C10 | C9 | C8 | H18 | 179.8° | 180.0° |
| C9 | C10 | N11 | H20 | 179.7° | 180.0° |
| N11 | N12 | C8 | C9 | 0.5° | 0.5° |
| N11 | N12 | C8 | H18 | 179.6° | 179.8° |
| C9 | C8 | N12 | H18 | 180.0° | 179.7° |
| N12 | C8 | C9 | H19 | 179.8° | 179.8° |
| C8 | N12 | N11 | H20 | 179.5° | 179.8° |
| H2 | C3 | C4 | H17 | 0.5° | 0.1° |
| H3 | C14 | C15 | H4 | 1.0° | 0.0° |
| H8 | C21 | C22 | H10 | 40.5° | 60.9° |
| H8 | C21 | C22 | H11 | 79.3° | 59.2° |
| H9 | C21 | C22 | H10 | 160.0° | 59.1° |
| H9 | C21 | C22 | H11 | 40.2° | 179.2° |
| H10 | C22 | C23 | H12 | 173.0° | 62.3° |
| H11 | C22 | C23 | H12 | 67.2° | 57.7° |
| H12 | C23 | C24 | H13 | 27.6° | 62.5° |
| H12 | C23 | C24 | H14 | 147.2° | 57.7° |
| H12 | C23 | O26 | H22 | 58.3° | 59.9° |
| H13 | C24 | C25 | H15 | 35.0° | 59.1° |
| H13 | C24 | C25 | H16 | 154.2° | 60.9° |
| H14 | C24 | C25 | H15 | 84.6° | 179.2° |
| H14 | C24 | C25 | H16 | 34.6° | 59.2° |
| H18 | C8 | C9 | H19 | 0.2° | 0.0° |
