A1H1H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.49Å | 1.49Å | |
| C12 | C11 | sing | 1.52Å | 1.54Å | |
| O2 | C13 | doub | 1.21Å | 1.22Å | |
| C13 | N4 | sing | 1.30Å | 1.35Å | |
| C11 | C14 | sing | 1.53Å | 1.52Å | |
| C11 | N3 | sing | 1.44Å | 1.46Å | |
| N4 | C8 | sing | 1.37Å | 1.42Å | |
| N3 | C9 | sing | 1.39Å | 1.37Å | |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | N2 | doub | 1.34Å | 1.33Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.31Å | 1.34Å | Aromatic |
| C10 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C3 | doub | 1.35Å | 1.31Å | |
| C3 | C2 | sing | 1.46Å | 1.47Å | |
| C2 | O1 | doub | 1.22Å | 1.24Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | N1 | sing | 1.47Å | 1.50Å | |
| C1 | C15 | sing | 1.51Å | 1.48Å | |
| N1 | C4 | sing | 1.46Å | 1.45Å | |
| O4 | C15 | sing | 1.35Å | 1.38Å | Aromatic |
| O4 | C18 | sing | 1.35Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.35Å | Aromatic |
| C18 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C23 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | sing | 1.47Å | 1.43Å | Aromatic |
| C17 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | C13 | 111.5° | 109.1° |
| O3 | C12 | C11 | 109.9° | 108.8° |
| O3 | C12 | H12 | 109.6° | 108.9° |
| C12 | O3 | H14 | 109.5° | 114.0° |
| C13 | C12 | C11 | 109.0° | 111.7° |
| C12 | C13 | O2 | 122.2° | 115.7° |
| C12 | C13 | N4 | 116.3° | 128.7° |
| C13 | C12 | H12 | 108.6° | 109.1° |
| C12 | C11 | C14 | 114.6° | 109.1° |
| C12 | C11 | N3 | 110.8° | 111.3° |
| C12 | C11 | H11 | 106.7° | 109.0° |
| C11 | C12 | H12 | 108.0° | 109.3° |
| O2 | C13 | N4 | 121.3° | 115.6° |
| C13 | N4 | C8 | 127.4° | 135.3° |
| C13 | N4 | H13 | 116.3° | 112.3° |
| C14 | C11 | N3 | 109.9° | 109.1° |
| C14 | C11 | H11 | 106.9° | 109.1° |
| C11 | C14 | H15 | 109.5° | 109.5° |
| C11 | C14 | H16 | 109.5° | 109.5° |
| C11 | C14 | H17 | 109.5° | 109.4° |
| C11 | N3 | C9 | 128.4° | 125.4° |
| C11 | N3 | H10 | 104.5° | 117.3° |
| N3 | C11 | H11 | 107.6° | 109.1° |
| N4 | C8 | C9 | 126.3° | 125.0° |
| N4 | C8 | N2 | 112.4° | 115.7° |
| C8 | N4 | H13 | 116.3° | 112.4° |
| N3 | C9 | C8 | 123.8° | 123.9° |
| N3 | C9 | C10 | 116.9° | 116.8° |
| C9 | N3 | H10 | 104.6° | 117.3° |
| C9 | C8 | N2 | 121.2° | 119.3° |
| C8 | C9 | C10 | 119.2° | 119.3° |
| C8 | N2 | C7 | 118.7° | 123.4° |
| C9 | C10 | C6 | 119.0° | 119.2° |
| C9 | C10 | H9 | 120.5° | 120.4° |
| N2 | C7 | C6 | 124.0° | 120.5° |
| N2 | C7 | H8 | 118.0° | 119.7° |
| C10 | C6 | C7 | 117.8° | 118.4° |
| C10 | C6 | C5 | 121.5° | 120.9° |
| C6 | C10 | H9 | 120.5° | 120.4° |
| C7 | C6 | C5 | 120.6° | 120.8° |
| C6 | C7 | H8 | 118.0° | 119.8° |
| C6 | C5 | C3 | 127.1° | 120.1° |
| C6 | C5 | H7 | 116.5° | 119.9° |
| C5 | C3 | C2 | 124.1° | 120.0° |
| C5 | C3 | H3 | 118.0° | 120.0° |
| C3 | C5 | H7 | 116.5° | 120.0° |
| C3 | C2 | O1 | 117.1° | 120.0° |
| C3 | C2 | N1 | 121.8° | 120.0° |
| C2 | C3 | H3 | 118.0° | 120.0° |
| O1 | C2 | N1 | 121.2° | 120.0° |
| C2 | N1 | C1 | 126.0° | 120.0° |
| C2 | N1 | C4 | 116.6° | 120.0° |
| N1 | C1 | C15 | 109.9° | 109.4° |
| C1 | N1 | C4 | 116.5° | 120.0° |
| N1 | C1 | H1 | 109.4° | 109.5° |
| N1 | C1 | H2 | 109.3° | 109.5° |
| C1 | C15 | O4 | 118.8° | 124.9° |
| C1 | C15 | C16 | 130.5° | 124.9° |
| C15 | C1 | H1 | 109.4° | 109.5° |
| C15 | C1 | H2 | 109.3° | 109.5° |
| N1 | C4 | H4 | 109.5° | 109.5° |
| N1 | C4 | H5 | 109.5° | 109.4° |
| N1 | C4 | H6 | 109.5° | 109.5° |
| C15 | O4 | C18 | 107.7° | 110.9° |
| O4 | C15 | C16 | 110.1° | 110.1° |
| O4 | C18 | C22 | 126.3° | 133.4° |
| O4 | C18 | C17 | 108.8° | 107.3° |
| C15 | C16 | C23 | 126.4° | 126.9° |
| C15 | C16 | C17 | 107.0° | 106.2° |
| C22 | C18 | C17 | 125.0° | 119.3° |
| C18 | C22 | C21 | 116.0° | 119.9° |
| C18 | C22 | H21 | 122.0° | 120.0° |
| C18 | C17 | C16 | 106.4° | 105.5° |
| C18 | C17 | C19 | 117.5° | 120.1° |
| C22 | C21 | C20 | 121.0° | 120.7° |
| C22 | C21 | H20 | 119.5° | 119.6° |
| C21 | C22 | H21 | 122.0° | 120.1° |
| C23 | C16 | C17 | 126.5° | 126.9° |
| C16 | C23 | H22 | 109.5° | 109.5° |
| C16 | C23 | H23 | 109.5° | 109.4° |
| C16 | C23 | H24 | 109.5° | 109.5° |
| C16 | C17 | C19 | 135.9° | 134.3° |
| C17 | C19 | C20 | 119.1° | 119.6° |
| C17 | C19 | H18 | 120.4° | 120.2° |
| C21 | C20 | C19 | 121.2° | 120.3° |
| C21 | C20 | H19 | 119.4° | 119.9° |
| C20 | C21 | H20 | 119.5° | 119.7° |
| C20 | C19 | H18 | 120.5° | 120.2° |
| C19 | C20 | H19 | 119.4° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H22 | C23 | H23 | 109.5° | 109.5° |
| H22 | C23 | H24 | 109.4° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | C13 | C11 | 121.6° | 120.2° |
| O3 | C12 | C13 | H12 | 120.9° | 118.9° |
| O3 | C12 | C11 | H12 | 119.6° | 118.8° |
| O3 | C12 | C13 | O2 | 13.4° | 23.4° |
| O3 | C12 | C13 | N4 | 171.9° | 156.9° |
| O3 | C12 | C11 | C14 | 79.6° | 67.9° |
| O3 | C12 | C11 | N3 | 155.4° | 171.6° |
| O3 | C12 | C11 | H11 | 38.5° | 51.2° |
| C13 | C12 | C11 | H12 | 117.9° | 120.8° |
| C12 | C13 | O2 | N4 | 174.5° | 179.7° |
| C13 | C12 | C11 | C14 | 42.9° | 52.5° |
| C13 | C12 | C11 | N3 | 82.1° | 68.0° |
| C12 | C13 | N4 | C8 | 5.5° | 7.1° |
| C13 | C12 | C11 | H11 | 161.0° | 171.6° |
| C12 | C13 | N4 | H13 | 174.5° | 173.3° |
| C13 | C12 | O3 | H14 | 5.8° | 60.0° |
| C11 | C12 | C13 | O2 | 108.2° | 143.6° |
| C11 | C12 | C13 | N4 | 66.5° | 36.7° |
| C12 | C11 | C14 | N3 | 125.5° | 121.8° |
| C12 | C11 | C14 | H11 | 118.0° | 119.0° |
| C12 | C11 | N3 | H11 | 116.3° | 120.4° |
| C12 | C11 | N3 | C9 | 24.5° | 74.2° |
| C12 | C11 | N3 | H10 | 98.0° | 105.9° |
| C11 | C12 | O3 | H14 | 115.3° | 178.0° |
| C12 | C11 | C14 | H15 | 180.0° | 178.1° |
| C12 | C11 | C14 | H16 | 60.0° | 58.1° |
| C12 | C11 | C14 | H17 | 60.0° | 61.8° |
| O2 | C13 | N4 | C8 | 179.8° | 173.2° |
| O2 | C13 | C12 | H12 | 134.3° | 95.5° |
| O2 | C13 | N4 | H13 | 0.2° | 6.4° |
| C13 | N4 | C8 | H13 | 180.0° | 179.6° |
| C13 | N4 | C8 | C9 | 41.3° | 2.9° |
| C13 | N4 | C8 | N2 | 142.5° | 177.6° |
| N4 | C13 | C12 | H12 | 51.0° | 84.2° |
| C14 | C11 | N3 | H11 | 116.1° | 119.1° |
| C14 | C11 | N3 | C9 | 103.2° | 46.3° |
| C14 | C11 | N3 | H10 | 134.3° | 133.6° |
| C14 | C11 | C12 | H12 | 160.8° | 173.3° |
| C11 | C14 | H15 | H16 | 120.0° | 120.0° |
| C11 | C14 | H15 | H17 | 120.0° | 120.0° |
| C11 | C14 | H16 | H17 | 120.0° | 119.9° |
| C11 | N3 | C9 | H10 | 122.5° | 179.9° |
| C11 | N3 | C9 | C8 | 19.5° | 35.0° |
| C11 | N3 | C9 | C10 | 158.6° | 144.7° |
| N3 | C11 | C12 | H12 | 35.8° | 52.8° |
| N3 | C11 | C14 | H15 | 54.5° | 60.0° |
| N3 | C11 | C14 | H16 | 174.5° | 180.0° |
| N3 | C11 | C14 | H17 | 65.5° | 60.0° |
| N4 | C8 | C9 | N3 | 3.0° | 0.5° |
| N4 | C8 | C9 | N2 | 175.9° | 179.6° |
| N4 | C8 | C9 | C10 | 178.9° | 179.7° |
| N4 | C8 | N2 | C7 | 177.3° | 179.5° |
| N3 | C9 | C8 | C10 | 178.1° | 179.8° |
| N3 | C9 | C8 | N2 | 178.9° | 179.9° |
| N3 | C9 | C10 | C6 | 178.6° | 179.7° |
| N3 | C9 | C10 | H9 | 1.4° | 0.2° |
| C9 | N3 | C11 | H11 | 140.8° | 165.4° |
| C9 | C8 | N2 | C7 | 0.9° | 0.1° |
| C8 | C9 | C10 | C6 | 3.1° | 0.5° |
| C8 | C9 | C10 | H9 | 176.9° | 180.0° |
| C8 | C9 | N3 | H10 | 142.0° | 145.0° |
| C9 | C8 | N4 | H13 | 138.7° | 177.5° |
| N2 | C8 | C9 | C10 | 3.0° | 0.2° |
| C8 | N2 | C7 | C6 | 1.0° | 0.0° |
| C8 | N2 | C7 | H8 | 179.0° | 179.9° |
| N2 | C8 | N4 | H13 | 37.5° | 2.1° |
| C9 | C10 | C6 | H9 | 180.0° | 179.5° |
| C9 | C10 | C6 | C7 | 1.3° | 0.6° |
| C9 | C10 | C6 | C5 | 175.6° | 179.7° |
| C10 | C9 | N3 | H10 | 36.2° | 35.2° |
| N2 | C7 | C6 | C10 | 0.8° | 0.3° |
| N2 | C7 | C6 | H8 | 180.0° | 180.0° |
| N2 | C7 | C6 | C5 | 177.7° | 180.0° |
| C10 | C6 | C7 | C5 | 176.9° | 179.7° |
| C10 | C6 | C5 | C3 | 1.7° | 179.7° |
| C10 | C6 | C5 | H7 | 178.2° | 0.3° |
| C10 | C6 | C7 | H8 | 179.2° | 179.7° |
| C7 | C6 | C5 | C3 | 178.5° | 0.0° |
| C7 | C6 | C5 | H7 | 1.5° | 180.0° |
| C7 | C6 | C10 | H9 | 178.7° | 180.0° |
| C6 | C5 | C3 | H7 | 180.0° | 180.0° |
| C6 | C5 | C3 | C2 | 177.5° | 180.0° |
| C6 | C5 | C3 | H3 | 2.4° | 0.0° |
| C5 | C6 | C7 | H8 | 2.3° | 0.0° |
| C5 | C6 | C10 | H9 | 4.4° | 0.2° |
| C5 | C3 | C2 | H3 | 180.0° | 179.9° |
| C5 | C3 | C2 | O1 | 12.7° | 0.0° |
| C5 | C3 | C2 | N1 | 166.0° | 180.0° |
| C3 | C2 | O1 | N1 | 178.7° | 179.9° |
| C3 | C2 | N1 | C1 | 2.0° | 175.3° |
| C3 | C2 | N1 | C4 | 170.8° | 4.7° |
| C2 | C3 | C5 | H7 | 2.4° | 0.0° |
| O1 | C2 | N1 | C1 | 176.6° | 4.8° |
| O1 | C2 | N1 | C4 | 7.8° | 175.3° |
| O1 | C2 | C3 | H3 | 167.3° | 180.0° |
| C2 | N1 | C1 | C4 | 168.8° | 180.0° |
| C2 | N1 | C1 | C15 | 85.3° | 90.6° |
| C2 | N1 | C1 | H1 | 154.6° | 29.4° |
| C2 | N1 | C1 | H2 | 34.8° | 149.5° |
| N1 | C2 | C3 | H3 | 14.0° | 0.1° |
| C2 | N1 | C4 | H4 | 180.0° | 89.9° |
| C2 | N1 | C4 | H5 | 60.0° | 30.0° |
| C2 | N1 | C4 | H6 | 60.0° | 150.0° |
| N1 | C1 | C15 | H1 | 120.1° | 120.0° |
| N1 | C1 | C15 | H2 | 120.0° | 120.0° |
| N1 | C1 | C15 | O4 | 78.1° | 85.5° |
| N1 | C1 | C15 | C16 | 92.2° | 94.3° |
| N1 | C1 | H1 | H2 | 119.8° | 120.0° |
| C1 | N1 | C4 | H4 | 10.1° | 90.0° |
| C1 | N1 | C4 | H5 | 109.9° | 150.0° |
| C1 | N1 | C4 | H6 | 130.1° | 30.1° |
| C15 | C1 | N1 | C4 | 83.5° | 89.5° |
| C1 | C15 | O4 | C16 | 172.2° | 179.8° |
| C1 | C15 | O4 | C18 | 173.6° | 179.9° |
| C1 | C15 | C16 | C23 | 8.9° | 0.0° |
| C1 | C15 | C16 | C17 | 173.7° | 180.0° |
| C15 | C1 | H1 | H2 | 119.8° | 120.0° |
| C4 | N1 | C1 | H1 | 36.6° | 150.5° |
| C4 | N1 | C1 | H2 | 156.4° | 30.5° |
| N1 | C4 | H4 | H5 | 120.0° | 119.9° |
| N1 | C4 | H4 | H6 | 120.0° | 120.1° |
| N1 | C4 | H5 | H6 | 120.0° | 120.0° |
| C15 | O4 | C18 | C22 | 179.4° | 179.8° |
| C15 | O4 | C18 | C17 | 0.6° | 0.3° |
| O4 | C15 | C16 | C23 | 179.8° | 179.8° |
| O4 | C15 | C16 | C17 | 2.7° | 0.3° |
| O4 | C15 | C1 | H1 | 161.8° | 34.5° |
| O4 | C15 | C1 | H2 | 42.0° | 154.5° |
| C18 | O4 | C15 | C16 | 1.4° | 0.4° |
| O4 | C18 | C22 | C17 | 180.0° | 179.8° |
| O4 | C18 | C22 | C21 | 177.8° | 179.8° |
| O4 | C18 | C17 | C16 | 2.2° | 0.2° |
| O4 | C18 | C17 | C19 | 177.9° | 179.8° |
| O4 | C18 | C22 | H21 | 2.2° | 0.2° |
| C15 | C16 | C17 | C18 | 3.0° | 0.1° |
| C15 | C16 | C23 | C17 | 177.0° | 179.9° |
| C15 | C16 | C17 | C19 | 177.6° | 180.0° |
| C16 | C15 | C1 | H1 | 27.9° | 145.8° |
| C16 | C15 | C1 | H2 | 147.7° | 25.7° |
| C15 | C16 | C23 | H22 | 88.5° | 84.6° |
| C15 | C16 | C23 | H23 | 151.5° | 155.4° |
| C15 | C16 | C23 | H24 | 31.5° | 35.4° |
| C18 | C22 | C21 | H21 | 180.0° | 180.0° |
| C22 | C18 | C17 | C16 | 177.8° | 180.0° |
| C22 | C18 | C17 | C19 | 2.1° | 0.1° |
| C18 | C22 | C21 | C20 | 5.5° | 0.1° |
| C18 | C22 | C21 | H20 | 174.5° | 180.0° |
| C17 | C18 | C22 | C21 | 2.2° | 0.0° |
| C18 | C17 | C16 | C23 | 179.6° | 180.0° |
| C18 | C17 | C16 | C19 | 174.6° | 179.9° |
| C18 | C17 | C19 | C20 | 3.0° | 0.0° |
| C18 | C17 | C19 | H18 | 177.0° | 180.0° |
| C17 | C18 | C22 | H21 | 177.8° | 180.0° |
| C22 | C21 | C20 | H20 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 4.8° | 0.1° |
| C22 | C21 | C20 | H19 | 175.3° | 180.0° |
| C23 | C16 | C17 | C19 | 5.0° | 0.1° |
| C16 | C23 | H22 | H23 | 120.0° | 120.0° |
| C16 | C23 | H22 | H24 | 120.0° | 120.0° |
| C16 | C23 | H23 | H24 | 120.0° | 120.0° |
| C16 | C17 | C19 | C20 | 177.1° | 180.0° |
| C16 | C17 | C19 | H18 | 2.9° | 0.1° |
| C17 | C16 | C23 | H22 | 88.5° | 95.5° |
| C17 | C16 | C23 | H23 | 31.5° | 24.6° |
| C17 | C16 | C23 | H24 | 151.5° | 144.5° |
| C17 | C19 | C20 | C21 | 0.2° | 0.1° |
| C17 | C19 | C20 | H18 | 180.0° | 180.0° |
| C17 | C19 | C20 | H19 | 179.8° | 179.9° |
| C21 | C20 | C19 | H19 | 180.0° | 179.9° |
| C21 | C20 | C19 | H18 | 179.7° | 179.9° |
| C20 | C21 | C22 | H21 | 174.5° | 179.9° |
| C19 | C20 | C21 | H20 | 175.2° | 180.0° |
| H3 | C3 | C5 | H7 | 177.6° | 180.0° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H10 | N3 | C11 | H11 | 18.3° | 14.5° |
| H11 | C11 | C12 | H12 | 81.1° | 67.7° |
| H11 | C11 | C14 | H15 | 62.0° | 59.1° |
| H11 | C11 | C14 | H16 | 58.0° | 60.9° |
| H11 | C11 | C14 | H17 | 178.0° | 179.2° |
| H12 | C12 | O3 | H14 | 126.1° | 59.0° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
| H18 | C19 | C20 | H19 | 0.2° | 0.0° |
| H19 | C20 | C21 | H20 | 4.8° | 0.1° |
| H20 | C21 | C22 | H21 | 5.6° | 0.0° |
| H22 | C23 | H23 | H24 | 120.0° | 120.0° |
