A1CDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | N17 | sing | 1.42Å | 1.39Å | |
| N17 | C15 | doub | 1.29Å | 1.28Å | |
| O16 | C11 | doub | 1.22Å | 1.23Å | |
| C15 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | N9 | sing | 1.35Å | 1.36Å | |
| N9 | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | N5 | sing | 1.47Å | 1.47Å | |
| C40 | N5 | sing | 1.47Å | 1.47Å | |
| C40 | C43 | sing | 1.53Å | 1.54Å | |
| N5 | C6 | sing | 1.47Å | 1.47Å | |
| C43 | C46 | sing | 1.53Å | 1.54Å | |
| C46 | N10 | sing | 1.46Å | 1.46Å | |
| N10 | C12 | sing | 1.35Å | 1.37Å | |
| C12 | C13 | sing | 1.48Å | 1.49Å | |
| C12 | O14 | doub | 1.22Å | 1.23Å | |
| C13 | N18 | doub | 1.29Å | 1.27Å | |
| N18 | O19 | sing | 1.42Å | 1.38Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C40 | H16 | sing | 1.09Å | 1.10Å | |
| C40 | H17 | sing | 1.09Å | 1.10Å | |
| C43 | H18 | sing | 1.09Å | 1.10Å | |
| C43 | H19 | sing | 1.09Å | 1.10Å | |
| C46 | H20 | sing | 1.09Å | 1.10Å | |
| C46 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å | |
| N10 | H24 | sing | 0.97Å | 1.00Å | |
| N9 | H28 | sing | 0.97Å | 1.00Å | |
| O19 | H29 | sing | 0.97Å | 0.95Å | |
| O20 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | N17 | C15 | 112.2° | 120.0° |
| N17 | O20 | H30 | 109.5° | 114.0° |
| N17 | C15 | C11 | 117.5° | 120.0° |
| N17 | C15 | H13 | 121.3° | 120.0° |
| O16 | C11 | C15 | 122.2° | 120.0° |
| O16 | C11 | N9 | 123.4° | 120.0° |
| C15 | C11 | N9 | 114.4° | 120.0° |
| C11 | C15 | H13 | 121.3° | 120.1° |
| C11 | N9 | C8 | 124.6° | 120.0° |
| C11 | N9 | H28 | 117.7° | 120.0° |
| N9 | C8 | C7 | 112.9° | 109.5° |
| N9 | C8 | H7 | 108.6° | 109.5° |
| N9 | C8 | H8 | 108.6° | 109.4° |
| C8 | N9 | H28 | 117.7° | 120.0° |
| C8 | C7 | C3 | 114.9° | 109.5° |
| C7 | C8 | H7 | 108.6° | 109.5° |
| C7 | C8 | H8 | 108.6° | 109.5° |
| C8 | C7 | H9 | 108.1° | 109.5° |
| C8 | C7 | H10 | 108.1° | 109.5° |
| C7 | C3 | C2 | 111.2° | 109.4° |
| C7 | C3 | C4 | 112.0° | 109.5° |
| C3 | C7 | H9 | 108.1° | 109.5° |
| C3 | C7 | H10 | 108.1° | 109.4° |
| C7 | C3 | H15 | 107.8° | 109.5° |
| C2 | C3 | C4 | 110.0° | 109.2° |
| C3 | C2 | C1 | 111.8° | 109.1° |
| C3 | C2 | H1 | 108.9° | 109.6° |
| C3 | C2 | H2 | 108.9° | 109.6° |
| C2 | C3 | H15 | 107.8° | 109.5° |
| C3 | C4 | N5 | 113.4° | 109.5° |
| C3 | C4 | H5 | 108.5° | 109.5° |
| C3 | C4 | H6 | 108.5° | 109.4° |
| C4 | C3 | H15 | 107.8° | 109.6° |
| C2 | C1 | C6 | 111.0° | 109.3° |
| C1 | C2 | H1 | 108.9° | 109.5° |
| C1 | C2 | H2 | 108.9° | 109.5° |
| C2 | C1 | H3 | 109.1° | 109.5° |
| C2 | C1 | H4 | 109.1° | 109.5° |
| C1 | C6 | N5 | 110.9° | 109.6° |
| C6 | C1 | H3 | 109.1° | 109.6° |
| C6 | C1 | H4 | 109.1° | 109.5° |
| C1 | C6 | H22 | 109.1° | 109.5° |
| C1 | C6 | H23 | 109.1° | 109.5° |
| C4 | N5 | C40 | 115.0° | 111.0° |
| C4 | N5 | C6 | 113.5° | 111.1° |
| N5 | C4 | H5 | 108.5° | 109.5° |
| N5 | C4 | H6 | 108.5° | 109.4° |
| N5 | C40 | C43 | 117.5° | 109.5° |
| C40 | N5 | C6 | 115.2° | 111.0° |
| N5 | C40 | H16 | 107.4° | 109.5° |
| N5 | C40 | H17 | 107.4° | 109.4° |
| C40 | C43 | C46 | 113.6° | 109.5° |
| C43 | C40 | H16 | 107.4° | 109.5° |
| C43 | C40 | H17 | 107.4° | 109.5° |
| C40 | C43 | H18 | 108.4° | 109.5° |
| C40 | C43 | H19 | 108.4° | 109.5° |
| N5 | C6 | H22 | 109.1° | 109.4° |
| N5 | C6 | H23 | 109.1° | 109.5° |
| C43 | C46 | N10 | 114.1° | 109.5° |
| C46 | C43 | H18 | 108.4° | 109.4° |
| C46 | C43 | H19 | 108.4° | 109.5° |
| C43 | C46 | H20 | 108.3° | 109.4° |
| C43 | C46 | H21 | 108.3° | 109.5° |
| C46 | N10 | C12 | 124.0° | 120.0° |
| N10 | C46 | H20 | 108.3° | 109.5° |
| N10 | C46 | H21 | 108.3° | 109.5° |
| C46 | N10 | H24 | 118.0° | 120.0° |
| N10 | C12 | C13 | 112.4° | 120.0° |
| N10 | C12 | O14 | 125.9° | 120.0° |
| C12 | N10 | H24 | 118.0° | 120.0° |
| C13 | C12 | O14 | 121.8° | 120.0° |
| C12 | C13 | N18 | 116.8° | 120.0° |
| C12 | C13 | H11 | 121.6° | 120.0° |
| C13 | N18 | O19 | 108.3° | 120.0° |
| N18 | C13 | H11 | 121.6° | 120.0° |
| N18 | O19 | H29 | 109.5° | 114.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.4° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H16 | C40 | H17 | 109.5° | 109.4° |
| H18 | C43 | H19 | 109.5° | 109.4° |
| H20 | C46 | H21 | 109.4° | 109.5° |
| H22 | C6 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | N17 | C15 | C11 | 180.0° | 180.0° |
| O20 | N17 | C15 | H13 | 0.0° | 0.0° |
| N17 | C15 | C11 | O16 | 4.9° | 0.0° |
| N17 | C15 | C11 | H13 | 180.0° | 180.0° |
| N17 | C15 | C11 | N9 | 175.2° | 180.0° |
| C15 | N17 | O20 | H30 | 180.0° | 180.0° |
| O16 | C11 | C15 | N9 | 180.0° | 180.0° |
| O16 | C11 | N9 | C8 | 180.0° | 0.1° |
| O16 | C11 | C15 | H13 | 175.1° | 180.0° |
| O16 | C11 | N9 | H28 | 0.0° | 180.0° |
| C15 | C11 | N9 | C8 | 0.0° | 180.0° |
| C15 | C11 | N9 | H28 | 179.9° | 0.1° |
| C11 | N9 | C8 | H28 | 180.0° | 179.9° |
| C11 | N9 | C8 | C7 | 142.4° | 180.0° |
| C11 | N9 | C8 | H7 | 97.0° | 60.0° |
| C11 | N9 | C8 | H8 | 21.9° | 60.1° |
| N9 | C11 | C15 | H13 | 4.9° | 0.0° |
| N9 | C8 | C7 | H7 | 120.5° | 120.0° |
| N9 | C8 | C7 | H8 | 120.5° | 120.0° |
| N9 | C8 | C7 | C3 | 131.8° | 179.9° |
| N9 | C8 | H7 | H8 | 118.4° | 120.0° |
| N9 | C8 | C7 | H9 | 107.5° | 60.0° |
| N9 | C8 | C7 | H10 | 11.0° | 60.0° |
| C8 | C7 | C3 | H9 | 120.8° | 120.0° |
| C8 | C7 | C3 | H10 | 120.8° | 120.0° |
| C8 | C7 | C3 | C2 | 85.0° | 65.0° |
| C8 | C7 | C3 | C4 | 151.5° | 175.2° |
| C7 | C8 | H7 | H8 | 118.4° | 120.0° |
| C8 | C7 | H9 | H10 | 117.6° | 120.0° |
| C8 | C7 | C3 | H15 | 33.1° | 55.0° |
| C7 | C8 | N9 | H28 | 37.5° | 0.0° |
| C7 | C3 | C2 | C4 | 124.7° | 119.9° |
| C7 | C3 | C2 | H15 | 118.0° | 120.1° |
| C7 | C3 | C4 | H15 | 118.5° | 120.2° |
| C7 | C3 | C2 | C1 | 175.3° | 177.6° |
| C7 | C3 | C4 | N5 | 175.0° | 179.1° |
| C7 | C3 | C2 | H1 | 64.3° | 57.7° |
| C7 | C3 | C2 | H2 | 54.9° | 62.5° |
| C7 | C3 | C4 | H5 | 54.4° | 59.0° |
| C7 | C3 | C4 | H6 | 64.4° | 60.9° |
| C3 | C7 | C8 | H7 | 11.2° | 60.1° |
| C3 | C7 | C8 | H8 | 107.7° | 60.0° |
| C3 | C7 | H9 | H10 | 117.5° | 120.0° |
| C2 | C3 | C4 | H15 | 117.4° | 120.0° |
| C3 | C2 | C1 | H1 | 120.4° | 119.9° |
| C3 | C2 | C1 | H2 | 120.3° | 120.0° |
| C3 | C2 | C1 | C6 | 54.0° | 57.7° |
| C2 | C3 | C4 | N5 | 50.8° | 59.3° |
| C3 | C2 | H1 | H2 | 118.9° | 120.2° |
| C3 | C2 | C1 | H3 | 66.2° | 62.3° |
| C3 | C2 | C1 | H4 | 174.2° | 177.6° |
| C2 | C3 | C4 | H5 | 69.7° | 60.9° |
| C2 | C3 | C4 | H6 | 171.4° | 179.2° |
| C2 | C3 | C7 | H9 | 35.9° | 55.0° |
| C2 | C3 | C7 | H10 | 154.3° | 175.0° |
| C4 | C3 | C2 | C1 | 50.7° | 57.7° |
| C3 | C4 | N5 | H5 | 120.6° | 120.1° |
| C3 | C4 | N5 | H6 | 120.6° | 119.9° |
| C3 | C4 | N5 | C40 | 80.8° | 62.3° |
| C3 | C4 | N5 | C6 | 55.0° | 61.8° |
| C4 | C3 | C2 | H1 | 171.0° | 62.2° |
| C4 | C3 | C2 | H2 | 69.7° | 177.6° |
| C3 | C4 | H5 | H6 | 118.2° | 119.9° |
| C4 | C3 | C7 | H9 | 87.7° | 64.8° |
| C4 | C3 | C7 | H10 | 30.7° | 55.3° |
| C2 | C1 | C6 | H3 | 120.2° | 119.9° |
| C2 | C1 | C6 | H4 | 120.2° | 119.9° |
| C2 | C1 | C6 | N5 | 55.7° | 59.2° |
| C1 | C2 | H1 | H2 | 118.9° | 120.1° |
| C2 | C1 | H3 | H4 | 119.3° | 120.0° |
| C1 | C2 | C3 | H15 | 66.7° | 62.3° |
| C2 | C1 | C6 | H22 | 175.9° | 179.2° |
| C2 | C1 | C6 | H23 | 64.5° | 60.8° |
| C1 | C6 | N5 | C4 | 56.6° | 61.7° |
| C1 | C6 | N5 | C40 | 79.1° | 62.3° |
| C1 | C6 | N5 | H22 | 120.2° | 120.1° |
| C1 | C6 | N5 | H23 | 120.2° | 120.0° |
| C6 | C1 | C2 | H1 | 174.4° | 62.3° |
| C6 | C1 | C2 | H2 | 66.3° | 177.6° |
| C6 | C1 | H3 | H4 | 119.3° | 120.1° |
| C1 | C6 | H22 | H23 | 119.3° | 120.0° |
| C4 | N5 | C40 | C6 | 135.0° | 124.1° |
| C4 | N5 | C40 | C43 | 117.0° | 170.0° |
| N5 | C4 | H5 | H6 | 118.2° | 120.0° |
| N5 | C4 | C3 | H15 | 66.5° | 60.7° |
| C4 | N5 | C40 | H16 | 4.1° | 69.9° |
| C4 | N5 | C40 | H17 | 121.8° | 50.0° |
| C4 | N5 | C6 | H22 | 176.7° | 178.2° |
| C4 | N5 | C6 | H23 | 63.6° | 58.3° |
| N5 | C40 | C43 | H16 | 121.1° | 120.1° |
| N5 | C40 | C43 | H17 | 121.2° | 120.0° |
| N5 | C40 | C43 | C46 | 75.5° | 180.0° |
| C40 | N5 | C4 | H5 | 158.6° | 177.6° |
| C40 | N5 | C4 | H6 | 39.8° | 57.7° |
| N5 | C40 | H16 | H17 | 116.4° | 119.9° |
| N5 | C40 | C43 | H18 | 45.1° | 60.0° |
| N5 | C40 | C43 | H19 | 163.9° | 59.9° |
| C40 | N5 | C6 | H22 | 41.1° | 57.7° |
| C40 | N5 | C6 | H23 | 160.7° | 177.6° |
| C43 | C40 | N5 | C6 | 108.0° | 65.8° |
| C40 | C43 | C46 | H18 | 120.6° | 120.0° |
| C40 | C43 | C46 | H19 | 120.6° | 120.0° |
| C40 | C43 | C46 | N10 | 147.0° | 180.0° |
| C43 | C40 | H16 | H17 | 116.4° | 120.0° |
| C40 | C43 | H18 | H19 | 118.1° | 120.0° |
| C40 | C43 | C46 | H20 | 26.3° | 60.0° |
| C40 | C43 | C46 | H21 | 92.3° | 60.0° |
| N5 | C6 | C1 | H3 | 64.5° | 60.7° |
| N5 | C6 | C1 | H4 | 175.9° | 179.1° |
| C6 | N5 | C4 | H5 | 65.6° | 58.3° |
| C6 | N5 | C4 | H6 | 175.6° | 178.3° |
| C6 | N5 | C40 | H16 | 130.9° | 54.2° |
| C6 | N5 | C40 | H17 | 13.2° | 174.1° |
| N5 | C6 | H22 | H23 | 119.4° | 119.9° |
| C43 | C46 | N10 | H20 | 120.7° | 120.0° |
| C43 | C46 | N10 | H21 | 120.7° | 120.0° |
| C43 | C46 | N10 | C12 | 165.8° | 180.0° |
| C46 | C43 | C40 | H16 | 163.4° | 60.0° |
| C46 | C43 | C40 | H17 | 45.7° | 60.0° |
| C46 | C43 | H18 | H19 | 118.1° | 120.0° |
| C43 | C46 | H20 | H21 | 117.9° | 120.0° |
| C43 | C46 | N10 | H24 | 14.2° | 0.0° |
| C46 | N10 | C12 | H24 | 180.0° | 180.0° |
| C46 | N10 | C12 | C13 | 0.0° | 180.0° |
| C46 | N10 | C12 | O14 | 180.0° | 0.0° |
| N10 | C46 | C43 | H18 | 92.4° | 60.0° |
| N10 | C46 | C43 | H19 | 26.4° | 60.0° |
| N10 | C46 | H20 | H21 | 117.9° | 120.0° |
| N10 | C12 | C13 | O14 | 179.9° | 179.9° |
| N10 | C12 | C13 | N18 | 168.7° | 180.0° |
| N10 | C12 | C13 | H11 | 11.3° | 0.0° |
| C12 | N10 | C46 | H20 | 45.1° | 60.0° |
| C12 | N10 | C46 | H21 | 73.5° | 60.0° |
| C12 | C13 | N18 | H11 | 180.0° | 180.0° |
| C12 | C13 | N18 | O19 | 180.0° | 180.0° |
| C13 | C12 | N10 | H24 | 179.9° | 0.1° |
| O14 | C12 | C13 | N18 | 11.4° | 0.1° |
| O14 | C12 | C13 | H11 | 168.6° | 179.9° |
| O14 | C12 | N10 | H24 | 0.0° | 180.0° |
| C13 | N18 | O19 | H29 | 180.0° | 180.0° |
| O19 | N18 | C13 | H11 | 0.0° | 0.0° |
| H1 | C2 | C1 | H3 | 54.1° | 177.7° |
| H1 | C2 | C1 | H4 | 65.4° | 57.7° |
| H1 | C2 | C3 | H15 | 53.7° | 177.7° |
| H2 | C2 | C1 | H3 | 173.4° | 57.6° |
| H2 | C2 | C1 | H4 | 53.9° | 62.4° |
| H2 | C2 | C3 | H15 | 172.9° | 57.6° |
| H3 | C1 | C6 | H22 | 55.7° | 59.3° |
| H3 | C1 | C6 | H23 | 175.3° | 179.2° |
| H4 | C1 | C6 | H22 | 63.9° | 60.8° |
| H4 | C1 | C6 | H23 | 55.7° | 59.1° |
| H5 | C4 | C3 | H15 | 172.9° | 179.1° |
| H6 | C4 | C3 | H15 | 54.1° | 59.2° |
| H7 | C8 | C7 | H9 | 132.0° | 60.0° |
| H7 | C8 | C7 | H10 | 109.5° | 180.0° |
| H7 | C8 | N9 | H28 | 83.0° | 120.0° |
| H8 | C8 | C7 | H9 | 13.1° | 180.0° |
| H8 | C8 | C7 | H10 | 131.5° | 60.0° |
| H8 | C8 | N9 | H28 | 158.1° | 120.0° |
| H9 | C7 | C3 | H15 | 153.9° | 175.0° |
| H10 | C7 | C3 | H15 | 87.7° | 64.9° |
| H16 | C40 | C43 | H18 | 76.1° | 60.0° |
| H16 | C40 | C43 | H19 | 42.7° | 180.0° |
| H17 | C40 | C43 | H18 | 166.2° | 180.0° |
| H17 | C40 | C43 | H19 | 75.0° | 60.0° |
| H18 | C43 | C46 | H20 | 146.9° | NaN° |
| H18 | C43 | C46 | H21 | 28.3° | 60.0° |
| H19 | C43 | C46 | H20 | 94.3° | 60.1° |
| H19 | C43 | C46 | H21 | 147.1° | 180.0° |
| H20 | C46 | N10 | H24 | 134.9° | 120.0° |
| H21 | C46 | N10 | H24 | 106.5° | 120.0° |
