A1H99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C23 | sing | 1.43Å | 1.41Å | |
| C23 | C22 | sing | 1.51Å | 1.54Å | |
| C22 | N25 | sing | 1.34Å | 1.33Å | Aromatic |
| C22 | C21 | doub | 1.35Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| N25 | N26 | doub | 1.29Å | 1.37Å | Aromatic |
| C21 | N20 | sing | 1.35Å | 1.33Å | Aromatic |
| N07 | C05 | sing | 1.34Å | 1.34Å | Aromatic |
| N07 | C08 | sing | 1.38Å | 1.34Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| N26 | N20 | sing | 1.29Å | 1.37Å | Aromatic |
| O12 | C11 | doub | 1.22Å | 1.19Å | |
| N20 | C19 | sing | 1.47Å | 1.48Å | |
| C08 | C11 | sing | 1.47Å | 1.54Å | |
| C08 | C09 | doub | 1.36Å | 1.40Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.18Å | |
| C04 | C02 | sing | 1.47Å | 1.54Å | |
| C04 | C09 | sing | 1.42Å | 1.39Å | Aromatic |
| C11 | N13 | sing | 1.35Å | 1.47Å | |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C09 | C10 | sing | 1.51Å | 1.55Å | |
| C19 | C14 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| N13 | C14 | sing | 1.46Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| N07 | H23 | sing | 0.97Å | 1.00Å | |
| N13 | H24 | sing | 0.97Å | 1.00Å | |
| O24 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C23 | C22 | 107.5° | 109.5° |
| O24 | C23 | H21 | 110.0° | 109.5° |
| O24 | C23 | H22 | 110.0° | 109.5° |
| C23 | O24 | H25 | 109.5° | 114.0° |
| C23 | C22 | N25 | 126.0° | 126.8° |
| C23 | C22 | C21 | 125.9° | 126.8° |
| C22 | C23 | H21 | 110.0° | 109.5° |
| C22 | C23 | H22 | 110.0° | 109.4° |
| N25 | C22 | C21 | 108.0° | 106.5° |
| C22 | N25 | N26 | 108.0° | 108.9° |
| C22 | C21 | N20 | 107.8° | 106.2° |
| C22 | C21 | H20 | 126.1° | 126.9° |
| C06 | C05 | N07 | 122.5° | 125.8° |
| C06 | C05 | C04 | 129.1° | 125.8° |
| C05 | C06 | H7 | 109.5° | 109.4° |
| C05 | C06 | H8 | 109.5° | 109.5° |
| C05 | C06 | H9 | 109.5° | 109.5° |
| N25 | N26 | N20 | 107.8° | 110.2° |
| C21 | N20 | N26 | 108.5° | 108.3° |
| C21 | N20 | C19 | 125.0° | 125.9° |
| N20 | C21 | H20 | 126.1° | 126.9° |
| C05 | N07 | C08 | 110.1° | 109.3° |
| N07 | C05 | C04 | 108.3° | 108.4° |
| C05 | N07 | H23 | 125.0° | 125.3° |
| N07 | C08 | C11 | 122.4° | 125.8° |
| N07 | C08 | C09 | 108.2° | 108.4° |
| C08 | N07 | H23 | 124.9° | 125.4° |
| C05 | C04 | C02 | 123.4° | 126.5° |
| C05 | C04 | C09 | 106.7° | 107.0° |
| N26 | N20 | C19 | 126.5° | 125.9° |
| O12 | C11 | C08 | 119.5° | 120.0° |
| O12 | C11 | N13 | 121.0° | 120.0° |
| N20 | C19 | C14 | 125.9° | 109.4° |
| N20 | C19 | C18 | 88.6° | 109.5° |
| N20 | C19 | H19 | 108.8° | 109.5° |
| C11 | C08 | C09 | 129.4° | 125.8° |
| C08 | C11 | N13 | 119.6° | 120.0° |
| C08 | C09 | C04 | 106.7° | 107.0° |
| C08 | C09 | C10 | 124.8° | 126.5° |
| O03 | C02 | C04 | 119.2° | 120.0° |
| O03 | C02 | C01 | 117.6° | 120.0° |
| C02 | C04 | C09 | 129.9° | 126.5° |
| C04 | C02 | C01 | 123.1° | 120.0° |
| C04 | C09 | C10 | 128.5° | 126.5° |
| C11 | N13 | C14 | 123.6° | 120.0° |
| C11 | N13 | H24 | 118.2° | 120.0° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| C09 | C10 | H1 | 109.5° | 109.5° |
| C09 | C10 | H2 | 109.5° | 109.4° |
| C09 | C10 | H3 | 109.4° | 109.4° |
| C14 | C19 | C18 | 115.3° | 109.5° |
| C19 | C14 | N13 | 106.4° | 109.5° |
| C19 | C14 | C15 | 115.1° | 109.5° |
| C19 | C14 | H10 | 109.7° | 109.5° |
| C14 | C19 | H19 | 108.1° | 109.5° |
| C19 | C18 | C17 | 114.1° | 109.5° |
| C19 | C18 | H17 | 108.3° | 109.4° |
| C19 | C18 | H18 | 108.3° | 109.5° |
| C18 | C19 | H19 | 107.9° | 109.5° |
| N13 | C14 | C15 | 105.4° | 109.5° |
| N13 | C14 | H10 | 110.5° | 109.5° |
| C14 | N13 | H24 | 118.2° | 120.0° |
| C14 | C15 | C16 | 114.1° | 109.5° |
| C15 | C14 | H10 | 109.7° | 109.5° |
| C14 | C15 | H11 | 108.3° | 109.4° |
| C14 | C15 | H12 | 108.3° | 109.5° |
| C18 | C17 | C16 | 112.4° | 109.5° |
| C18 | C17 | H15 | 108.7° | 109.4° |
| C18 | C17 | H16 | 108.7° | 109.5° |
| C17 | C18 | H17 | 108.3° | 109.5° |
| C17 | C18 | H18 | 108.3° | 109.5° |
| C15 | C16 | C17 | 113.6° | 109.5° |
| C16 | C15 | H11 | 108.3° | 109.4° |
| C16 | C15 | H12 | 108.3° | 109.5° |
| C15 | C16 | H13 | 108.4° | 109.5° |
| C15 | C16 | H14 | 108.4° | 109.4° |
| C17 | C16 | H13 | 108.4° | 109.5° |
| C17 | C16 | H14 | 108.4° | 109.4° |
| C16 | C17 | H15 | 108.8° | 109.5° |
| C16 | C17 | H16 | 108.7° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.4° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.4° | 109.5° |
| H7 | C06 | H9 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H21 | C23 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C23 | C22 | H21 | 119.7° | 120.0° |
| O24 | C23 | C22 | H22 | 119.7° | 120.0° |
| O24 | C23 | C22 | N25 | 128.0° | 180.0° |
| O24 | C23 | C22 | C21 | 51.9° | 0.0° |
| O24 | C23 | H21 | H22 | 120.9° | 120.0° |
| C23 | C22 | N25 | C21 | 179.9° | 180.0° |
| C23 | C22 | N25 | N26 | 180.0° | 179.8° |
| C23 | C22 | C21 | N20 | 179.4° | 179.9° |
| C23 | C22 | C21 | H20 | 0.6° | 0.3° |
| C22 | C23 | H21 | H22 | 120.9° | 120.0° |
| C22 | C23 | O24 | H25 | 180.0° | 180.0° |
| N25 | C22 | C21 | N20 | 0.7° | 0.1° |
| C22 | N25 | N26 | N20 | 0.4° | 0.4° |
| N25 | C22 | C21 | H20 | 179.3° | 179.7° |
| N25 | C22 | C23 | H21 | 8.3° | 60.0° |
| N25 | C22 | C23 | H22 | 112.3° | 60.0° |
| C21 | C22 | N25 | N26 | 0.1° | 0.2° |
| C22 | C21 | N20 | H20 | 180.0° | 179.7° |
| C22 | C21 | N20 | N26 | 1.0° | 0.3° |
| C22 | C21 | N20 | C19 | 179.0° | 179.8° |
| C21 | C22 | C23 | H21 | 171.5° | 120.0° |
| C21 | C22 | C23 | H22 | 67.8° | 120.0° |
| C06 | C05 | N07 | C04 | 178.1° | 180.0° |
| C06 | C05 | N07 | C08 | 179.5° | 179.9° |
| C06 | C05 | C04 | C02 | 1.2° | 0.0° |
| C06 | C05 | C04 | C09 | 179.3° | 179.8° |
| C05 | C06 | H7 | H8 | 120.0° | 120.0° |
| C05 | C06 | H7 | H9 | 120.0° | 120.0° |
| C05 | C06 | H8 | H9 | 120.0° | 120.0° |
| C06 | C05 | N07 | H23 | 0.5° | 0.0° |
| N25 | N26 | N20 | C21 | 0.9° | 0.4° |
| N25 | N26 | N20 | C19 | 178.9° | 179.6° |
| C21 | N20 | N26 | C19 | 178.0° | 179.9° |
| C21 | N20 | C19 | C14 | 104.1° | 85.1° |
| C21 | N20 | C19 | C18 | 135.2° | 34.9° |
| C21 | N20 | C19 | H19 | 26.7° | 155.0° |
| C05 | N07 | C08 | H23 | 180.0° | 179.9° |
| C05 | N07 | C08 | C11 | 178.6° | 179.9° |
| C05 | N07 | C08 | C09 | 1.0° | 0.0° |
| N07 | C05 | C04 | C02 | 179.1° | 180.0° |
| N07 | C05 | C04 | C09 | 1.3° | 0.2° |
| N07 | C05 | C06 | H7 | 89.0° | 92.7° |
| N07 | C05 | C06 | H8 | 151.0° | 27.3° |
| N07 | C05 | C06 | H9 | 31.0° | 147.3° |
| C08 | N07 | C05 | C04 | 1.4° | 0.1° |
| N07 | C08 | C11 | O12 | 10.0° | 179.9° |
| N07 | C08 | C11 | C09 | 179.4° | 179.9° |
| N07 | C08 | C09 | C04 | 0.1° | 0.1° |
| N07 | C08 | C11 | N13 | 170.3° | 0.1° |
| N07 | C08 | C09 | C10 | 179.3° | 179.8° |
| C05 | C04 | C09 | C08 | 0.7° | 0.2° |
| C05 | C04 | C02 | O03 | 12.2° | 91.3° |
| C05 | C04 | C02 | C09 | 179.5° | 179.7° |
| C05 | C04 | C02 | C01 | 166.2° | 88.7° |
| C05 | C04 | C09 | C10 | 178.4° | 179.8° |
| C04 | C05 | C06 | H7 | 88.7° | 87.3° |
| C04 | C05 | C06 | H8 | 31.3° | 152.7° |
| C04 | C05 | C06 | H9 | 151.3° | 32.7° |
| C04 | C05 | N07 | H23 | 178.6° | 180.0° |
| N26 | N20 | C19 | C14 | 73.7° | 95.0° |
| N26 | N20 | C19 | C18 | 47.1° | 145.0° |
| N26 | N20 | C19 | H19 | 155.6° | 25.0° |
| N26 | N20 | C21 | H20 | 179.0° | 179.9° |
| O12 | C11 | C08 | N13 | 179.7° | 180.0° |
| O12 | C11 | C08 | C09 | 169.4° | 0.0° |
| O12 | C11 | N13 | C14 | 0.7° | 0.1° |
| O12 | C11 | N13 | H24 | 179.2° | 179.9° |
| N20 | C19 | C14 | C18 | 108.1° | 120.0° |
| N20 | C19 | C14 | H19 | 131.0° | 120.0° |
| N20 | C19 | C18 | H19 | 109.3° | 120.0° |
| N20 | C19 | C14 | N13 | 40.6° | 60.0° |
| N20 | C19 | C14 | C15 | 156.9° | 180.0° |
| N20 | C19 | C18 | C17 | 147.5° | 180.0° |
| N20 | C19 | C14 | H10 | 78.9° | 60.0° |
| N20 | C19 | C18 | H17 | 26.9° | 60.0° |
| N20 | C19 | C18 | H18 | 91.8° | 59.9° |
| C19 | N20 | C21 | H20 | 1.0° | 0.1° |
| C11 | C08 | C09 | C04 | 179.4° | 180.0° |
| C11 | C08 | C09 | C10 | 0.2° | 0.0° |
| C08 | C11 | N13 | C14 | 178.9° | 180.0° |
| C11 | C08 | N07 | H23 | 1.4° | 0.0° |
| C08 | C11 | N13 | H24 | 1.1° | 0.1° |
| C08 | C09 | C04 | C02 | 179.7° | 180.0° |
| C08 | C09 | C04 | C10 | 179.1° | 180.0° |
| C09 | C08 | C11 | N13 | 10.3° | 179.9° |
| C08 | C09 | C10 | H1 | 89.5° | 90.1° |
| C08 | C09 | C10 | H2 | 150.5° | 30.0° |
| C08 | C09 | C10 | H3 | 30.5° | 150.0° |
| C09 | C08 | N07 | H23 | 179.0° | 179.9° |
| O03 | C02 | C04 | C01 | 178.4° | 180.0° |
| O03 | C02 | C04 | C09 | 167.3° | 88.4° |
| O03 | C02 | C01 | H4 | 0.0° | 95.0° |
| O03 | C02 | C01 | H5 | 120.0° | 25.0° |
| O03 | C02 | C01 | H6 | 120.0° | 145.0° |
| C02 | C04 | C09 | C10 | 1.2° | 0.0° |
| C04 | C02 | C01 | H4 | 178.4° | 85.0° |
| C04 | C02 | C01 | H5 | 58.4° | 155.0° |
| C04 | C02 | C01 | H6 | 61.6° | 35.0° |
| C09 | C04 | C02 | C01 | 14.4° | 91.6° |
| C04 | C09 | C10 | H1 | 89.4° | 90.0° |
| C04 | C09 | C10 | H2 | 30.6° | 150.0° |
| C04 | C09 | C10 | H3 | 150.6° | 30.0° |
| C11 | N13 | C14 | C19 | 111.9° | 155.1° |
| C11 | N13 | C14 | H24 | 180.0° | 179.9° |
| C11 | N13 | C14 | C15 | 125.5° | 84.9° |
| C11 | N13 | C14 | H10 | 7.1° | 35.1° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C09 | C10 | H1 | H2 | 120.0° | 120.0° |
| C09 | C10 | H1 | H3 | 120.0° | 119.9° |
| C09 | C10 | H2 | H3 | 120.0° | 119.9° |
| C14 | C19 | C18 | H19 | 121.0° | 120.0° |
| C19 | C14 | N13 | C15 | 122.6° | 120.0° |
| C19 | C14 | N13 | H10 | 119.0° | 120.0° |
| C19 | C14 | C15 | H10 | 124.2° | 120.0° |
| C14 | C19 | C18 | C17 | 17.9° | 60.0° |
| C19 | C14 | C15 | C16 | 24.6° | 60.0° |
| C19 | C14 | C15 | H11 | 96.1° | 60.0° |
| C19 | C14 | C15 | H12 | 145.3° | 180.0° |
| C14 | C19 | C18 | H17 | 102.8° | 180.0° |
| C14 | C19 | C18 | H18 | 138.6° | 60.0° |
| C19 | C14 | N13 | H24 | 68.1° | 25.1° |
| C18 | C19 | C14 | N13 | 67.5° | 60.0° |
| C18 | C19 | C14 | C15 | 48.8° | 60.0° |
| C19 | C18 | C17 | H17 | 120.7° | 120.0° |
| C19 | C18 | C17 | H18 | 120.7° | 120.0° |
| C19 | C18 | C17 | C16 | 33.8° | 60.0° |
| C18 | C19 | C14 | H10 | 173.0° | 180.0° |
| C19 | C18 | C17 | H15 | 86.6° | 60.0° |
| C19 | C18 | C17 | H16 | 154.3° | 179.9° |
| C19 | C18 | H17 | H18 | 117.9° | 120.0° |
| N13 | C14 | C15 | H10 | 119.0° | 120.0° |
| N13 | C14 | C15 | C16 | 92.2° | 60.0° |
| N13 | C14 | C15 | H11 | 147.1° | 180.0° |
| N13 | C14 | C15 | H12 | 28.5° | 60.1° |
| N13 | C14 | C19 | H19 | 171.6° | 179.9° |
| C14 | C15 | C16 | H11 | 120.7° | 119.9° |
| C14 | C15 | C16 | H12 | 120.7° | 120.0° |
| C14 | C15 | C16 | C17 | 27.5° | 59.9° |
| C14 | C15 | H11 | H12 | 117.9° | 120.0° |
| C14 | C15 | C16 | H13 | 93.1° | 180.0° |
| C14 | C15 | C16 | H14 | 148.2° | 60.0° |
| C15 | C14 | C19 | H19 | 72.1° | 60.0° |
| C15 | C14 | N13 | H24 | 54.5° | 94.9° |
| C18 | C17 | C16 | C15 | 58.3° | 59.9° |
| C18 | C17 | C16 | H15 | 120.4° | 120.0° |
| C18 | C17 | C16 | H16 | 120.5° | 120.0° |
| C18 | C17 | C16 | H13 | 62.4° | 180.0° |
| C18 | C17 | C16 | H14 | 178.9° | 60.0° |
| C18 | C17 | H15 | H16 | 118.7° | 119.9° |
| C17 | C18 | H17 | H18 | 117.9° | 120.0° |
| C17 | C18 | C19 | H19 | 103.1° | 60.0° |
| C15 | C16 | C17 | H13 | 120.6° | 120.1° |
| C15 | C16 | C17 | H14 | 120.6° | 120.0° |
| C16 | C15 | C14 | H10 | 148.8° | 180.0° |
| C16 | C15 | H11 | H12 | 117.9° | 120.1° |
| C15 | C16 | H13 | H14 | 118.1° | 120.0° |
| C15 | C16 | C17 | H15 | 62.2° | 60.0° |
| C15 | C16 | C17 | H16 | 178.7° | 180.0° |
| C17 | C16 | C15 | H11 | 148.2° | 60.0° |
| C17 | C16 | C15 | H12 | 93.1° | 180.0° |
| C17 | C16 | H13 | H14 | 118.1° | 120.0° |
| C16 | C17 | H15 | H16 | 118.7° | 120.1° |
| C16 | C17 | C18 | H17 | 154.5° | 180.0° |
| C16 | C17 | C18 | H18 | 86.8° | 60.1° |
| H1 | C10 | H2 | H3 | 120.0° | 120.1° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C06 | H8 | H9 | 120.0° | 120.1° |
| H10 | C14 | C15 | H11 | 28.1° | 60.0° |
| H10 | C14 | C15 | H12 | 90.5° | 60.0° |
| H10 | C14 | C19 | H19 | 52.1° | 60.0° |
| H10 | C14 | N13 | H24 | 172.9° | 145.0° |
| H11 | C15 | C16 | H13 | 27.6° | 60.1° |
| H11 | C15 | C16 | H14 | 91.2° | 179.9° |
| H12 | C15 | C16 | H13 | 146.3° | 59.9° |
| H12 | C15 | C16 | H14 | 27.5° | 60.0° |
| H13 | C16 | C17 | H15 | 177.2° | 60.0° |
| H13 | C16 | C17 | H16 | 58.1° | 60.0° |
| H14 | C16 | C17 | H15 | 58.4° | 180.0° |
| H14 | C16 | C17 | H16 | 60.7° | 60.0° |
| H15 | C17 | C18 | H17 | 34.1° | 60.0° |
| H15 | C17 | C18 | H18 | 152.7° | 180.0° |
| H16 | C17 | C18 | H17 | 85.1° | 60.0° |
| H16 | C17 | C18 | H18 | 33.6° | 60.0° |
| H17 | C18 | C19 | H19 | 136.2° | 60.0° |
| H18 | C18 | C19 | H19 | 17.5° | 180.0° |
| H21 | C23 | O24 | H25 | 60.3° | 60.0° |
| H22 | C23 | O24 | H25 | 60.3° | 60.0° |
