A1H98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.51Å | 1.54Å | |
| C22 | C20 | sing | 1.51Å | 1.54Å | |
| C20 | O21 | doub | 1.21Å | 1.18Å | |
| C20 | C19 | sing | 1.47Å | 1.53Å | |
| O14 | C13 | doub | 1.22Å | 1.17Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C23 | C19 | sing | 1.42Å | 1.37Å | Aromatic |
| C23 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C19 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C13 | sing | 1.47Å | 1.56Å | |
| C15 | N16 | sing | 1.38Å | 1.33Å | Aromatic |
| C13 | N10 | sing | 1.35Å | 1.48Å | |
| C17 | N16 | sing | 1.34Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C03 | N04 | doub | 1.31Å | 1.34Å | Aromatic |
| C03 | O27 | sing | 1.34Å | 1.31Å | Aromatic |
| N04 | C05 | sing | 1.34Å | 1.35Å | Aromatic |
| N10 | C11 | sing | 1.47Å | 1.41Å | |
| N10 | C09 | sing | 1.47Å | 1.42Å | |
| O27 | N26 | sing | 1.21Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | N07 | sing | 1.47Å | 1.39Å | |
| C05 | N26 | doub | 1.30Å | 1.32Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.55Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | N07 | sing | 1.47Å | 1.39Å | |
| N07 | C06 | sing | 1.47Å | 1.26Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| N16 | H28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.2° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.8° | 109.4° |
| C01 | C02 | H5 | 108.8° | 109.4° |
| C25 | C24 | C23 | 112.8° | 109.5° |
| C25 | C24 | H22 | 108.6° | 109.5° |
| C25 | C24 | H23 | 108.6° | 109.5° |
| C24 | C25 | H24 | 109.5° | 109.4° |
| C24 | C25 | H25 | 109.5° | 109.5° |
| C24 | C25 | H26 | 109.5° | 109.5° |
| C24 | C23 | C19 | 127.6° | 126.6° |
| C24 | C23 | C15 | 126.0° | 126.5° |
| C23 | C24 | H22 | 108.6° | 109.5° |
| C23 | C24 | H23 | 108.6° | 109.4° |
| C22 | C20 | O21 | 120.9° | 120.0° |
| C22 | C20 | C19 | 119.6° | 120.0° |
| C20 | C22 | H19 | 109.5° | 109.5° |
| C20 | C22 | H20 | 109.5° | 109.5° |
| C20 | C22 | H21 | 109.4° | 109.5° |
| O21 | C20 | C19 | 119.5° | 120.0° |
| C20 | C19 | C23 | 127.3° | 126.5° |
| C20 | C19 | C17 | 124.7° | 126.5° |
| O14 | C13 | C15 | 122.1° | 120.0° |
| O14 | C13 | N10 | 121.4° | 120.0° |
| C02 | C03 | N04 | 127.0° | 126.5° |
| C02 | C03 | O27 | 124.9° | 126.5° |
| C03 | C02 | H4 | 108.8° | 109.5° |
| C03 | C02 | H5 | 108.8° | 109.5° |
| C19 | C23 | C15 | 106.4° | 107.0° |
| C23 | C19 | C17 | 108.0° | 107.0° |
| C23 | C15 | C13 | 126.5° | 125.8° |
| C23 | C15 | N16 | 108.4° | 108.4° |
| C19 | C17 | N16 | 107.5° | 108.3° |
| C19 | C17 | C18 | 125.9° | 125.8° |
| C13 | C15 | N16 | 125.0° | 125.8° |
| C15 | C13 | N10 | 116.5° | 120.0° |
| C15 | N16 | C17 | 109.8° | 109.3° |
| C15 | N16 | H28 | 125.1° | 125.4° |
| C13 | N10 | C11 | 125.7° | 120.9° |
| C13 | N10 | C09 | 124.3° | 120.9° |
| N16 | C17 | C18 | 126.7° | 125.8° |
| C17 | N16 | H28 | 125.1° | 125.3° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| N04 | C03 | O27 | 108.0° | 106.9° |
| C03 | N04 | C05 | 107.3° | 105.6° |
| C03 | O27 | N26 | 108.9° | 109.8° |
| N04 | C05 | N26 | 107.5° | 107.4° |
| N04 | C05 | C06 | 127.1° | 126.3° |
| C11 | N10 | C09 | 110.0° | 118.2° |
| N10 | C11 | C12 | 109.4° | 108.5° |
| N10 | C11 | H12 | 109.5° | 109.6° |
| N10 | C11 | H13 | 109.5° | 109.8° |
| N10 | C09 | C08 | 109.9° | 108.5° |
| N10 | C09 | H10 | 109.4° | 109.6° |
| N10 | C09 | H11 | 109.4° | 109.8° |
| O27 | N26 | C05 | 108.3° | 110.2° |
| C11 | C12 | N07 | 113.1° | 109.3° |
| C12 | C11 | H12 | 109.5° | 109.7° |
| C12 | C11 | H13 | 109.5° | 109.7° |
| C11 | C12 | H14 | 108.6° | 109.5° |
| C11 | C12 | H15 | 108.6° | 109.6° |
| C12 | N07 | C08 | 115.7° | 111.3° |
| C12 | N07 | C06 | 110.9° | 111.0° |
| N07 | C12 | H14 | 108.5° | 109.5° |
| N07 | C12 | H15 | 108.6° | 109.5° |
| N26 | C05 | C06 | 125.3° | 126.3° |
| C05 | C06 | N07 | 111.7° | 109.5° |
| C05 | C06 | H6 | 108.9° | 109.5° |
| C05 | C06 | H7 | 108.9° | 109.5° |
| C09 | C08 | N07 | 113.4° | 109.4° |
| C09 | C08 | H8 | 108.5° | 109.5° |
| C09 | C08 | H9 | 108.5° | 109.5° |
| C08 | C09 | H10 | 109.4° | 109.6° |
| C08 | C09 | H11 | 109.4° | 109.6° |
| C08 | N07 | C06 | 113.0° | 111.0° |
| N07 | C08 | H8 | 108.5° | 109.5° |
| N07 | C08 | H9 | 108.5° | 109.5° |
| N07 | C06 | H6 | 108.9° | 109.5° |
| N07 | C06 | H7 | 108.9° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.4° |
| H10 | C09 | H11 | 109.4° | 109.7° |
| H12 | C11 | H13 | 109.5° | 109.6° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H18 | 109.4° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H19 | C22 | H21 | 109.5° | 109.4° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H22 | C24 | H23 | 109.5° | 109.4° |
| H24 | C25 | H25 | 109.5° | 109.5° |
| H24 | C25 | H26 | 109.4° | 109.5° |
| H25 | C25 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H4 | 120.4° | 120.0° |
| C01 | C02 | C03 | H5 | 120.4° | 120.0° |
| C01 | C02 | C03 | N04 | 59.6° | 90.0° |
| C01 | C02 | C03 | O27 | 120.1° | 90.3° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 118.7° | 119.9° |
| C25 | C24 | C23 | H22 | 120.5° | 120.1° |
| C25 | C24 | C23 | H23 | 120.5° | 120.0° |
| C25 | C24 | C23 | C19 | 128.1° | 90.0° |
| C25 | C24 | C23 | C15 | 52.5° | 90.0° |
| C25 | C24 | H22 | H23 | 118.5° | 120.0° |
| C24 | C25 | H24 | H25 | 120.0° | 120.0° |
| C24 | C25 | H24 | H26 | 120.0° | 120.0° |
| C24 | C25 | H25 | H26 | 120.0° | 120.0° |
| C24 | C23 | C19 | C20 | 0.5° | 0.1° |
| C24 | C23 | C19 | C15 | 179.4° | 180.0° |
| C24 | C23 | C19 | C17 | 179.8° | 179.9° |
| C24 | C23 | C15 | C13 | 1.4° | 0.1° |
| C24 | C23 | C15 | N16 | 179.9° | 179.8° |
| C23 | C24 | H22 | H23 | 118.5° | 119.9° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | H25 | 60.0° | 60.0° |
| C23 | C24 | C25 | H26 | 60.0° | 60.0° |
| C22 | C20 | O21 | C19 | 179.1° | 180.0° |
| C22 | C20 | C19 | C23 | 14.7° | 85.1° |
| C22 | C20 | C19 | C17 | 164.9° | 95.0° |
| C20 | C22 | H19 | H20 | 120.0° | 120.0° |
| C20 | C22 | H19 | H21 | 120.0° | 120.0° |
| C20 | C22 | H20 | H21 | 120.0° | 120.0° |
| O21 | C20 | C19 | C23 | 166.1° | 95.0° |
| O21 | C20 | C19 | C17 | 14.2° | 85.0° |
| O21 | C20 | C22 | H19 | 0.0° | 95.0° |
| O21 | C20 | C22 | H20 | 120.0° | 145.0° |
| O21 | C20 | C22 | H21 | 120.0° | 25.0° |
| C20 | C19 | C23 | C17 | 179.7° | 180.0° |
| C20 | C19 | C23 | C15 | 179.9° | 179.9° |
| C20 | C19 | C17 | N16 | 179.7° | 180.0° |
| C20 | C19 | C17 | C18 | 0.1° | 0.1° |
| C19 | C20 | C22 | H19 | 179.1° | 85.0° |
| C19 | C20 | C22 | H20 | 59.1° | 35.0° |
| C19 | C20 | C22 | H21 | 60.9° | 155.0° |
| O14 | C13 | C15 | C23 | 59.9° | 108.5° |
| O14 | C13 | C15 | N10 | 179.6° | 180.0° |
| O14 | C13 | C15 | N16 | 121.7° | 71.8° |
| O14 | C13 | N10 | C11 | 1.1° | 5.7° |
| O14 | C13 | N10 | C09 | 178.7° | 174.3° |
| C02 | C03 | N04 | O27 | 179.8° | 179.7° |
| C02 | C03 | N04 | C05 | 179.5° | 180.0° |
| C02 | C03 | O27 | N26 | 179.7° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C03 | C02 | H4 | H5 | 118.7° | 120.0° |
| C19 | C23 | C15 | C13 | 179.2° | 180.0° |
| C19 | C23 | C15 | N16 | 0.6° | 0.2° |
| C23 | C19 | C17 | N16 | 0.0° | 0.0° |
| C23 | C19 | C17 | C18 | 179.8° | 179.9° |
| C19 | C23 | C24 | H22 | 7.6° | 150.0° |
| C19 | C23 | C24 | H23 | 111.4° | 30.0° |
| C15 | C23 | C19 | C17 | 0.4° | 0.1° |
| C23 | C15 | C13 | N16 | 178.3° | 179.7° |
| C23 | C15 | C13 | N10 | 120.5° | 71.6° |
| C23 | C15 | N16 | C17 | 0.6° | 0.2° |
| C15 | C23 | C24 | H22 | 173.0° | 30.1° |
| C15 | C23 | C24 | H23 | 68.0° | 150.0° |
| C23 | C15 | N16 | H28 | 179.4° | 179.7° |
| C19 | C17 | N16 | C15 | 0.4° | 0.2° |
| C19 | C17 | N16 | C18 | 179.8° | 179.9° |
| C19 | C17 | C18 | H16 | 90.1° | 85.1° |
| C19 | C17 | C18 | H17 | 149.9° | 34.9° |
| C19 | C17 | C18 | H18 | 29.9° | 154.9° |
| C19 | C17 | N16 | H28 | 179.6° | 179.8° |
| C13 | C15 | N16 | C17 | 179.2° | 180.0° |
| C15 | C13 | N10 | C11 | 179.4° | 174.3° |
| C15 | C13 | N10 | C09 | 1.7° | 5.6° |
| C13 | C15 | N16 | H28 | 0.8° | 0.0° |
| N16 | C15 | C13 | N10 | 57.9° | 108.2° |
| C15 | N16 | C17 | H28 | 180.0° | 180.0° |
| C15 | N16 | C17 | C18 | 179.8° | 180.0° |
| C13 | N10 | C11 | C09 | 178.0° | 179.9° |
| C13 | N10 | C11 | C12 | 116.2° | 128.8° |
| C13 | N10 | C09 | C08 | 117.5° | 128.9° |
| C13 | N10 | C09 | H10 | 2.6° | 111.5° |
| C13 | N10 | C09 | H11 | 122.4° | 9.1° |
| C13 | N10 | C11 | H12 | 123.9° | 9.1° |
| C13 | N10 | C11 | H13 | 3.9° | 111.3° |
| N16 | C17 | C18 | H16 | 90.1° | 95.0° |
| N16 | C17 | C18 | H17 | 29.9° | 145.0° |
| N16 | C17 | C18 | H18 | 149.9° | 25.0° |
| C17 | C18 | H16 | H17 | 120.0° | 120.0° |
| C17 | C18 | H16 | H18 | 120.0° | 120.0° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C18 | C17 | N16 | H28 | 0.2° | 0.0° |
| N04 | C03 | O27 | N26 | 0.0° | 0.3° |
| C03 | N04 | C05 | N26 | 0.4° | 0.2° |
| C03 | N04 | C05 | C06 | 179.8° | 179.8° |
| N04 | C03 | C02 | H4 | 60.8° | 30.0° |
| N04 | C03 | C02 | H5 | 180.0° | 150.0° |
| O27 | C03 | N04 | C05 | 0.2° | 0.3° |
| C03 | O27 | N26 | C05 | 0.2° | 0.1° |
| O27 | C03 | C02 | H4 | 119.5° | 149.7° |
| O27 | C03 | C02 | H5 | 0.3° | 29.7° |
| N04 | C05 | N26 | O27 | 0.4° | 0.1° |
| N04 | C05 | N26 | C06 | 179.5° | 180.0° |
| N04 | C05 | C06 | N07 | 78.3° | 90.1° |
| N04 | C05 | C06 | H6 | 42.0° | 29.9° |
| N04 | C05 | C06 | H7 | 161.3° | 149.9° |
| N10 | C11 | C12 | H12 | 120.0° | 119.6° |
| N10 | C11 | C12 | H13 | 120.0° | 119.9° |
| N10 | C11 | C12 | N07 | 53.6° | 53.9° |
| C11 | N10 | C09 | C08 | 60.5° | 51.2° |
| C11 | N10 | C09 | H10 | 179.5° | 68.4° |
| C11 | N10 | C09 | H11 | 59.6° | 171.0° |
| N10 | C11 | H12 | H13 | 120.0° | 120.6° |
| N10 | C11 | C12 | H14 | 174.1° | 173.8° |
| N10 | C11 | C12 | H15 | 67.0° | 66.1° |
| C09 | N10 | C11 | C12 | 61.8° | 51.2° |
| N10 | C09 | C08 | H10 | 120.1° | 119.6° |
| N10 | C09 | C08 | H11 | 120.1° | 119.9° |
| N10 | C09 | C08 | N07 | 50.6° | 53.8° |
| N10 | C09 | C08 | H8 | 70.0° | 66.1° |
| N10 | C09 | C08 | H9 | 171.1° | 173.8° |
| N10 | C09 | H10 | H11 | 119.8° | 120.7° |
| C09 | N10 | C11 | H12 | 58.2° | 170.9° |
| C09 | N10 | C11 | H13 | 178.2° | 68.6° |
| O27 | N26 | C05 | C06 | 179.8° | 180.0° |
| C11 | C12 | N07 | H14 | 120.5° | 119.9° |
| C11 | C12 | N07 | H15 | 120.5° | 120.0° |
| C11 | C12 | N07 | C08 | 45.2° | 63.1° |
| C11 | C12 | N07 | C06 | 175.7° | 172.7° |
| C12 | C11 | H12 | H13 | 120.0° | 120.5° |
| C11 | C12 | H14 | H15 | 118.3° | 120.1° |
| C12 | N07 | C06 | C05 | 69.2° | 65.7° |
| C12 | N07 | C08 | C09 | 43.8° | 63.1° |
| C12 | N07 | C08 | C06 | 129.4° | 124.1° |
| C12 | N07 | C06 | H6 | 51.1° | 174.3° |
| C12 | N07 | C06 | H7 | 170.4° | 54.3° |
| C12 | N07 | C08 | H8 | 76.8° | 56.9° |
| C12 | N07 | C08 | H9 | 164.4° | 176.8° |
| N07 | C12 | C11 | H12 | 66.4° | 173.5° |
| N07 | C12 | C11 | H13 | 173.6° | 66.0° |
| N07 | C12 | H14 | H15 | 118.4° | 120.1° |
| N26 | C05 | C06 | N07 | 102.3° | 90.0° |
| N26 | C05 | C06 | H6 | 137.3° | 150.0° |
| N26 | C05 | C06 | H7 | 18.0° | 30.0° |
| C05 | C06 | N07 | C08 | 62.6° | 170.0° |
| C05 | C06 | N07 | H6 | 120.3° | 120.0° |
| C05 | C06 | N07 | H7 | 120.3° | 120.0° |
| C05 | C06 | H6 | H7 | 119.0° | 120.0° |
| C09 | C08 | N07 | H8 | 120.6° | 120.0° |
| C09 | C08 | N07 | H9 | 120.6° | 120.0° |
| C09 | C08 | N07 | C06 | 173.2° | 172.7° |
| C09 | C08 | H8 | H9 | 118.2° | 120.1° |
| C08 | C09 | H10 | H11 | 119.8° | 120.4° |
| C08 | N07 | C06 | H6 | 177.1° | 50.0° |
| C08 | N07 | C06 | H7 | 57.7° | 70.0° |
| N07 | C08 | H8 | H9 | 118.2° | 120.0° |
| N07 | C08 | C09 | H10 | 170.6° | 65.8° |
| N07 | C08 | C09 | H11 | 69.5° | 173.7° |
| C08 | N07 | C12 | H14 | 165.7° | 176.9° |
| C08 | N07 | C12 | H15 | 75.3° | 56.9° |
| N07 | C06 | H6 | H7 | 119.0° | 120.0° |
| C06 | N07 | C08 | H8 | 52.7° | 67.3° |
| C06 | N07 | C08 | H9 | 66.2° | 52.7° |
| C06 | N07 | C12 | H14 | 63.8° | 52.8° |
| C06 | N07 | C12 | H15 | 55.1° | 67.2° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.6° | 60.1° |
| H1 | C01 | C02 | H5 | 59.6° | 180.0° |
| H2 | C01 | C02 | H4 | 60.4° | 180.0° |
| H2 | C01 | C02 | H5 | 179.6° | 60.0° |
| H3 | C01 | C02 | H4 | 179.6° | 60.0° |
| H3 | C01 | C02 | H5 | 60.4° | 60.0° |
| H8 | C08 | C09 | H10 | 50.1° | 174.2° |
| H8 | C08 | C09 | H11 | 169.9° | 53.7° |
| H9 | C08 | C09 | H10 | 68.8° | 54.2° |
| H9 | C08 | C09 | H11 | 51.1° | 66.3° |
| H12 | C11 | C12 | H14 | 54.1° | 66.5° |
| H12 | C11 | C12 | H15 | 173.0° | 53.5° |
| H13 | C11 | C12 | H14 | 65.9° | 53.9° |
| H13 | C11 | C12 | H15 | 53.0° | 174.0° |
| H16 | C18 | H17 | H18 | 119.9° | 120.0° |
| H19 | C22 | H20 | H21 | 120.0° | 120.0° |
| H22 | C24 | C25 | H24 | 59.5° | 60.0° |
| H22 | C24 | C25 | H25 | 60.5° | 180.0° |
| H22 | C24 | C25 | H26 | 179.5° | 60.0° |
| H23 | C24 | C25 | H24 | 59.5° | 60.0° |
| H23 | C24 | C25 | H25 | 179.5° | 60.0° |
| H23 | C24 | C25 | H26 | 60.5° | 180.0° |
| H24 | C25 | H25 | H26 | 120.0° | 120.0° |
