A1H3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.37Å | |
| C1 | C5 | sing | 1.55Å | 1.54Å | |
| C1 | O7 | sing | 1.43Å | 1.50Å | |
| C11 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | N15 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | N8 | sing | 1.37Å | 1.33Å | Aromatic |
| C12 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | N13 | sing | 1.35Å | 1.35Å | Aromatic |
| C14 | N13 | doub | 1.30Å | 1.33Å | Aromatic |
| C14 | N8 | sing | 1.36Å | 1.32Å | Aromatic |
| C16 | N15 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| C18 | N17 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.46Å | |
| C2 | C3 | sing | 1.54Å | 1.63Å | |
| C2 | O6 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | S10 | sing | 1.81Å | 1.84Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C30 | sing | 1.48Å | 1.55Å | |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.40Å | 1.38Å | Aromatic |
| C25 | C27 | sing | 1.48Å | 1.57Å | |
| C27 | O28 | doub | 1.21Å | 1.22Å | |
| C27 | O29 | sing | 1.35Å | 1.28Å | |
| C3 | C9 | sing | 1.53Å | 1.52Å | |
| C3 | O4 | sing | 1.44Å | 1.33Å | |
| C30 | C31 | doub | 1.33Å | 1.32Å | |
| C31 | C32 | sing | 1.51Å | 1.54Å | |
| C32 | O33 | sing | 1.43Å | 1.44Å | |
| C5 | N8 | sing | 1.47Å | 1.33Å | |
| C5 | O4 | sing | 1.44Å | 1.56Å | |
| C9 | S10 | sing | 1.81Å | 1.83Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å | |
| O29 | H1 | sing | 0.97Å | 0.95Å | |
| O33 | H331 | sing | 0.97Å | 0.95Å | |
| O6 | H61 | sing | 0.97Å | 0.95Å | |
| O7 | H71 | sing | 0.97Å | 0.95Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 108.1° | 102.1° |
| C2 | C1 | O7 | 111.3° | 111.0° |
| C1 | C2 | C3 | 104.0° | 104.2° |
| C1 | C2 | O6 | 117.9° | 110.5° |
| C2 | C1 | H11 | 110.5° | 111.0° |
| C1 | C2 | H21 | 111.9° | 110.5° |
| C5 | C1 | O7 | 110.2° | 110.9° |
| C1 | C5 | N8 | 116.6° | 110.6° |
| C1 | C5 | O4 | 100.4° | 103.5° |
| C5 | C1 | H11 | 108.2° | 110.9° |
| C1 | C5 | H51 | 108.3° | 110.7° |
| O7 | C1 | H11 | 108.6° | 110.9° |
| C1 | O7 | H71 | 109.5° | 114.0° |
| C12 | C11 | N15 | 119.3° | 119.1° |
| C12 | C11 | N8 | 107.8° | 106.0° |
| C11 | C12 | C18 | 118.4° | 118.2° |
| C11 | C12 | N13 | 106.1° | 107.1° |
| N15 | C11 | N8 | 132.9° | 135.0° |
| C11 | N15 | C16 | 119.7° | 120.7° |
| C11 | N8 | C14 | 108.4° | 107.4° |
| C11 | N8 | C5 | 122.2° | 126.2° |
| C18 | C12 | N13 | 135.4° | 134.7° |
| C12 | C18 | N17 | 119.4° | 118.4° |
| C12 | C18 | N19 | 121.2° | 120.8° |
| C12 | N13 | C14 | 107.8° | 109.5° |
| N13 | C14 | N8 | 109.9° | 110.0° |
| N13 | C14 | H141 | 125.0° | 125.0° |
| C14 | N8 | C5 | 129.4° | 126.3° |
| N8 | C14 | H141 | 125.1° | 125.0° |
| N15 | C16 | N17 | 124.0° | 122.5° |
| N15 | C16 | H161 | 118.0° | 118.8° |
| C16 | N17 | C18 | 119.1° | 121.2° |
| N17 | C16 | H161 | 118.0° | 118.8° |
| N17 | C18 | N19 | 119.4° | 120.8° |
| C18 | N19 | H191 | 109.5° | 120.0° |
| C18 | N19 | H192 | 109.5° | 120.0° |
| C3 | C2 | O6 | 102.7° | 110.5° |
| C2 | C3 | C9 | 115.3° | 109.9° |
| C2 | C3 | O4 | 107.7° | 107.3° |
| C3 | C2 | H21 | 108.3° | 110.5° |
| C2 | C3 | H31 | 106.7° | 109.9° |
| O6 | C2 | H21 | 111.0° | 110.5° |
| C2 | O6 | H61 | 109.5° | 114.0° |
| C21 | C20 | S10 | 110.0° | 109.5° |
| C20 | C21 | C22 | 120.1° | 119.8° |
| C20 | C21 | C26 | 119.4° | 119.8° |
| C21 | C20 | H202 | 109.3° | 109.5° |
| C21 | C20 | H201 | 109.3° | 109.5° |
| C20 | S10 | C9 | 94.9° | 103.0° |
| S10 | C20 | H202 | 109.3° | 109.4° |
| S10 | C20 | H201 | 109.4° | 109.4° |
| C22 | C21 | C26 | 120.5° | 120.3° |
| C21 | C22 | C23 | 120.6° | 120.2° |
| C21 | C22 | H221 | 119.7° | 119.9° |
| C21 | C26 | C25 | 119.7° | 120.1° |
| C21 | C26 | H261 | 120.1° | 119.9° |
| C22 | C23 | C24 | 119.5° | 119.9° |
| C22 | C23 | C30 | 115.0° | 120.1° |
| C23 | C22 | H221 | 119.7° | 119.9° |
| C24 | C23 | C30 | 125.5° | 120.0° |
| C23 | C24 | C25 | 119.0° | 119.7° |
| C23 | C24 | H241 | 120.5° | 120.2° |
| C23 | C30 | C31 | 124.3° | 120.0° |
| C23 | C30 | H301 | 117.8° | 120.0° |
| C24 | C25 | C26 | 120.8° | 119.8° |
| C24 | C25 | C27 | 122.3° | 120.1° |
| C25 | C24 | H241 | 120.5° | 120.1° |
| C26 | C25 | C27 | 116.9° | 120.1° |
| C25 | C26 | H261 | 120.1° | 120.0° |
| C25 | C27 | O28 | 118.7° | 120.1° |
| C25 | C27 | O29 | 119.8° | 120.0° |
| O28 | C27 | O29 | 121.5° | 120.0° |
| C27 | O29 | H1 | 109.5° | 117.0° |
| C9 | C3 | O4 | 108.7° | 109.8° |
| C3 | C9 | S10 | 109.1° | 109.5° |
| C3 | C9 | H92 | 109.6° | 109.5° |
| C3 | C9 | H91 | 109.6° | 109.5° |
| C9 | C3 | H31 | 108.0° | 109.9° |
| C3 | O4 | C5 | 104.2° | 106.9° |
| O4 | C3 | H31 | 110.6° | 110.0° |
| C30 | C31 | C32 | 119.1° | 120.0° |
| C31 | C30 | H301 | 117.8° | 119.9° |
| C30 | C31 | H311 | 120.4° | 120.0° |
| C31 | C32 | O33 | 106.9° | 109.4° |
| C31 | C32 | H322 | 110.1° | 109.5° |
| C31 | C32 | H321 | 110.1° | 109.5° |
| C32 | C31 | H311 | 120.5° | 120.0° |
| O33 | C32 | H322 | 110.1° | 109.5° |
| O33 | C32 | H321 | 110.1° | 109.5° |
| C32 | O33 | H331 | 109.5° | 114.0° |
| N8 | C5 | O4 | 111.7° | 110.6° |
| N8 | C5 | H51 | 111.2° | 110.7° |
| O4 | C5 | H51 | 108.0° | 110.6° |
| S10 | C9 | H92 | 109.6° | 109.5° |
| S10 | C9 | H91 | 109.6° | 109.5° |
| H92 | C9 | H91 | 109.5° | 109.4° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H322 | C32 | H321 | 109.5° | 109.5° |
| H191 | N19 | H192 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | O7 | 121.8° | 118.2° |
| C2 | C1 | C5 | H11 | 119.6° | 118.2° |
| C2 | C1 | O7 | H11 | 121.8° | 123.8° |
| C1 | C2 | C3 | O6 | 123.4° | 118.7° |
| C1 | C2 | C3 | H21 | 119.1° | 118.7° |
| C1 | C2 | O6 | H21 | 131.0° | 122.6° |
| C1 | C2 | C3 | C9 | 131.8° | 121.4° |
| C1 | C2 | C3 | O4 | 10.2° | 2.1° |
| C2 | C1 | C5 | N8 | 154.3° | 155.5° |
| C2 | C1 | C5 | O4 | 33.5° | 37.0° |
| C2 | C1 | C5 | H51 | 79.5° | 81.5° |
| C1 | C2 | C3 | H31 | 108.4° | 117.5° |
| C1 | C2 | O6 | H61 | 180.0° | 61.4° |
| C2 | C1 | O7 | H71 | 180.0° | 61.5° |
| C5 | C1 | O7 | H11 | 118.3° | 123.6° |
| C1 | C5 | N8 | C11 | 124.0° | 85.0° |
| C1 | C5 | N8 | C14 | 55.2° | 94.9° |
| C5 | C1 | C2 | C3 | 16.0° | 20.9° |
| C5 | C1 | C2 | O6 | 96.8° | 97.8° |
| C1 | C5 | O4 | C3 | 39.5° | 40.1° |
| C1 | C5 | N8 | O4 | 114.6° | 114.0° |
| C1 | C5 | N8 | H51 | 124.7° | 123.0° |
| C1 | C5 | O4 | H51 | 113.2° | 118.6° |
| C5 | C1 | C2 | H21 | 132.6° | 139.6° |
| C5 | C1 | O7 | H71 | 60.1° | 174.1° |
| O7 | C1 | C2 | C3 | 137.1° | 139.0° |
| O7 | C1 | C2 | O6 | 24.3° | 20.4° |
| O7 | C1 | C5 | N8 | 83.9° | 86.3° |
| O7 | C1 | C5 | O4 | 155.2° | 155.3° |
| O7 | C1 | C2 | H21 | 106.3° | 102.3° |
| O7 | C1 | C5 | H51 | 42.2° | 36.7° |
| C12 | C11 | N15 | N8 | 179.1° | 179.9° |
| C11 | C12 | C18 | N13 | 179.4° | 179.9° |
| C11 | C12 | N13 | C14 | 0.6° | 0.1° |
| C12 | C11 | N8 | C14 | 0.1° | 0.0° |
| C12 | C11 | N15 | C16 | 0.1° | 0.0° |
| C11 | C12 | C18 | N17 | 1.8° | 0.0° |
| C11 | C12 | C18 | N19 | 179.1° | 179.9° |
| C12 | C11 | N8 | C5 | 179.2° | 179.9° |
| N15 | C11 | C12 | C18 | 1.6° | 0.0° |
| N15 | C11 | C12 | N13 | 178.9° | 180.0° |
| N15 | C11 | N8 | C14 | 179.0° | 179.9° |
| C11 | N15 | C16 | N17 | 1.7° | 0.0° |
| N15 | C11 | N8 | C5 | 1.7° | 0.0° |
| C11 | N15 | C16 | H161 | 178.3° | 180.0° |
| N8 | C11 | C12 | C18 | 179.1° | 180.0° |
| N8 | C11 | C12 | N13 | 0.4° | 0.0° |
| C11 | N8 | C14 | N13 | 0.2° | 0.1° |
| C11 | N8 | C14 | C5 | 179.3° | 179.9° |
| N8 | C11 | N15 | C16 | 179.0° | 180.0° |
| C11 | N8 | C5 | O4 | 121.4° | 161.0° |
| C11 | N8 | C14 | H141 | 179.8° | 179.8° |
| C11 | N8 | C5 | H51 | 0.8° | 38.0° |
| C18 | C12 | N13 | C14 | 178.9° | 180.0° |
| C12 | C18 | N17 | C16 | 0.3° | 0.0° |
| C12 | C18 | N17 | N19 | 179.1° | 180.0° |
| C12 | C18 | N19 | H191 | 179.1° | 0.0° |
| C12 | C18 | N19 | H192 | 59.1° | 179.9° |
| C12 | N13 | C14 | N8 | 0.5° | 0.1° |
| N13 | C12 | C18 | N17 | 178.8° | 180.0° |
| N13 | C12 | C18 | N19 | 0.3° | 0.0° |
| C12 | N13 | C14 | H141 | 179.5° | 179.8° |
| N13 | C14 | N8 | H141 | 180.0° | 179.9° |
| N13 | C14 | N8 | C5 | 179.5° | 180.0° |
| C14 | N8 | C5 | O4 | 59.4° | 19.1° |
| C14 | N8 | C5 | H51 | 179.9° | 142.1° |
| N15 | C16 | N17 | H161 | 180.0° | 180.0° |
| N15 | C16 | N17 | C18 | 1.5° | 0.0° |
| C16 | N17 | C18 | N19 | 179.4° | 179.9° |
| C18 | N17 | C16 | H161 | 178.5° | 180.0° |
| N17 | C18 | N19 | H191 | 0.0° | 180.0° |
| N17 | C18 | N19 | H192 | 120.0° | 0.1° |
| C18 | N19 | H191 | H192 | 120.0° | 179.9° |
| C3 | C2 | O6 | H21 | 115.5° | 122.6° |
| C2 | C3 | C9 | O4 | 120.9° | 117.8° |
| C2 | C3 | C9 | H31 | 119.1° | 121.1° |
| C2 | C3 | O4 | H31 | 116.2° | 119.5° |
| C2 | C3 | O4 | C5 | 30.9° | 26.6° |
| C2 | C3 | C9 | S10 | 48.2° | 175.0° |
| C2 | C3 | C9 | H92 | 168.1° | 55.0° |
| C2 | C3 | C9 | H91 | 71.8° | 65.0° |
| C3 | C2 | C1 | H11 | 102.1° | 97.3° |
| C3 | C2 | O6 | H61 | 66.5° | 176.3° |
| O6 | C2 | C3 | C9 | 104.8° | 119.9° |
| O6 | C2 | C3 | O4 | 133.7° | 120.8° |
| O6 | C2 | C1 | H11 | 145.0° | 144.0° |
| O6 | C2 | C3 | H31 | 15.0° | 1.2° |
| C21 | C20 | S10 | H202 | 120.1° | 120.0° |
| C21 | C20 | S10 | H201 | 120.1° | 120.0° |
| C20 | C21 | C22 | C26 | 179.9° | 179.8° |
| C20 | C21 | C22 | C23 | 179.6° | 180.0° |
| C20 | C21 | C26 | C25 | 179.5° | 179.8° |
| C21 | C20 | S10 | C9 | 177.6° | 180.0° |
| C21 | C20 | H202 | H201 | 119.8° | 120.0° |
| C20 | C21 | C22 | H221 | 0.4° | 0.1° |
| C20 | C21 | C26 | H261 | 0.5° | 0.0° |
| S10 | C20 | C21 | C22 | 84.5° | 90.0° |
| S10 | C20 | C21 | C26 | 95.6° | 90.2° |
| C20 | S10 | C9 | C3 | 114.8° | 180.0° |
| C20 | S10 | C9 | H92 | 125.3° | 60.0° |
| C20 | S10 | C9 | H91 | 5.2° | 60.0° |
| S10 | C20 | H202 | H201 | 119.8° | 120.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 1.4° | 0.0° |
| C21 | C22 | C23 | C30 | 179.3° | 180.0° |
| C22 | C21 | C26 | C25 | 0.6° | 0.4° |
| C22 | C21 | C20 | H202 | 35.5° | 150.1° |
| C22 | C21 | C20 | H201 | 155.4° | 30.0° |
| C22 | C21 | C26 | H261 | 179.4° | 179.8° |
| C26 | C21 | C22 | C23 | 0.3° | 0.2° |
| C21 | C26 | C25 | C24 | 0.5° | 0.4° |
| C21 | C26 | C25 | H261 | 180.0° | 179.8° |
| C21 | C26 | C25 | C27 | 179.5° | 179.7° |
| C26 | C21 | C20 | H202 | 144.4° | 29.7° |
| C26 | C21 | C20 | H201 | 24.5° | 149.8° |
| C26 | C21 | C22 | H221 | 179.7° | 179.7° |
| C22 | C23 | C24 | C30 | 177.8° | 180.0° |
| C22 | C23 | C24 | C25 | 1.5° | 0.1° |
| C22 | C23 | C30 | C31 | 170.9° | 180.0° |
| C22 | C23 | C24 | H241 | 178.5° | 180.0° |
| C22 | C23 | C30 | H301 | 9.2° | 0.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.6° | 0.1° |
| C23 | C24 | C25 | C27 | 179.5° | 180.0° |
| C24 | C23 | C30 | C31 | 7.0° | 0.1° |
| C24 | C23 | C22 | H221 | 178.6° | 180.0° |
| C24 | C23 | C30 | H301 | 173.0° | 180.0° |
| C30 | C23 | C24 | C25 | 179.2° | 180.0° |
| C23 | C30 | C31 | H301 | 180.0° | 179.9° |
| C23 | C30 | C31 | C32 | 178.4° | 180.0° |
| C30 | C23 | C22 | H221 | 0.6° | 0.1° |
| C30 | C23 | C24 | H241 | 0.8° | 0.0° |
| C23 | C30 | C31 | H311 | 1.6° | 0.1° |
| C24 | C25 | C26 | C27 | 180.0° | 179.9° |
| C24 | C25 | C27 | O28 | 170.1° | 180.0° |
| C24 | C25 | C27 | O29 | 10.7° | 0.1° |
| C24 | C25 | C26 | H261 | 179.5° | 179.8° |
| C26 | C25 | C27 | O28 | 9.9° | 0.2° |
| C26 | C25 | C27 | O29 | 169.3° | 179.8° |
| C26 | C25 | C24 | H241 | 179.4° | 179.8° |
| C25 | C27 | O28 | O29 | 179.2° | 180.0° |
| C27 | C25 | C24 | H241 | 0.5° | 0.1° |
| C27 | C25 | C26 | H261 | 0.5° | 0.1° |
| C25 | C27 | O29 | H1 | 179.2° | 180.0° |
| O28 | C27 | O29 | H1 | 0.0° | 0.0° |
| C9 | C3 | O4 | H31 | 118.3° | 121.1° |
| C9 | C3 | O4 | C5 | 156.4° | 146.0° |
| C3 | C9 | S10 | H92 | 119.9° | 120.0° |
| C3 | C9 | S10 | H91 | 119.9° | 120.1° |
| C3 | C9 | H92 | H91 | 120.2° | 120.0° |
| C9 | C3 | C2 | H21 | 12.6° | 2.7° |
| C3 | O4 | C5 | N8 | 163.7° | 158.6° |
| O4 | C3 | C9 | S10 | 72.8° | 67.2° |
| O4 | C3 | C9 | H92 | 47.2° | 172.8° |
| O4 | C3 | C9 | H91 | 167.3° | 52.8° |
| O4 | C3 | C2 | H21 | 108.9° | 116.6° |
| C3 | O4 | C5 | H51 | 73.7° | 78.4° |
| C30 | C31 | C32 | H311 | 180.0° | 179.8° |
| C30 | C31 | C32 | O33 | 132.0° | 135.1° |
| C30 | C31 | C32 | H322 | 12.4° | 104.9° |
| C30 | C31 | C32 | H321 | 108.4° | 15.1° |
| C31 | C32 | O33 | H322 | 119.6° | 120.0° |
| C31 | C32 | O33 | H321 | 119.6° | 120.0° |
| C31 | C32 | H322 | H321 | 121.2° | 120.0° |
| C31 | C32 | O33 | H331 | 180.0° | 180.0° |
| C32 | C31 | C30 | H301 | 1.6° | 0.1° |
| O33 | C32 | H322 | H321 | 121.2° | 120.0° |
| O33 | C32 | C31 | H311 | 47.9° | 45.1° |
| N8 | C5 | O4 | H51 | 122.5° | 123.0° |
| C5 | N8 | C14 | H141 | 0.5° | 0.1° |
| N8 | C5 | C1 | H11 | 34.7° | 37.3° |
| O4 | C5 | C1 | H11 | 86.1° | 81.2° |
| C5 | O4 | C3 | H31 | 85.2° | 93.0° |
| S10 | C9 | H92 | H91 | 120.2° | 120.0° |
| S10 | C9 | C3 | H31 | 167.3° | 54.0° |
| C9 | S10 | C20 | H202 | 57.6° | 60.0° |
| C9 | S10 | C20 | H201 | 62.3° | 60.0° |
| H92 | C9 | C3 | H31 | 72.8° | 66.0° |
| H91 | C9 | C3 | H31 | 47.3° | 174.0° |
| H11 | C1 | C2 | H21 | 14.5° | 21.4° |
| H11 | C1 | C5 | H51 | 160.9° | 160.3° |
| H11 | C1 | O7 | H71 | 58.2° | 62.3° |
| H21 | C2 | C3 | H31 | 132.4° | 123.8° |
| H21 | C2 | O6 | H61 | 49.0° | 61.2° |
| H322 | C32 | O33 | H331 | 60.4° | 60.0° |
| H322 | C32 | C31 | H311 | 167.5° | 74.9° |
| H321 | C32 | O33 | H331 | 60.4° | 60.0° |
| H321 | C32 | C31 | H311 | 71.7° | 165.1° |
| H301 | C30 | C31 | H311 | 178.4° | 180.0° |
