A1CD5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.48Å | 1.50Å | |
| C13 | N18 | doub | 1.29Å | 1.28Å | |
| O19 | N18 | sing | 1.42Å | 1.38Å | |
| O14 | C12 | doub | 1.22Å | 1.23Å | |
| C12 | N10 | sing | 1.35Å | 1.36Å | |
| N10 | C46 | sing | 1.46Å | 1.46Å | |
| C46 | C43 | sing | 1.53Å | 1.53Å | |
| C43 | C40 | sing | 1.53Å | 1.54Å | |
| C40 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C6 | sing | 1.47Å | 1.47Å | |
| N5 | C4 | sing | 1.47Å | 1.47Å | |
| C6 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | N9 | sing | 1.46Å | 1.46Å | |
| N9 | C11 | sing | 1.35Å | 1.36Å | |
| 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 | |
| C11 | C15 | sing | 1.48Å | 1.07Å | |
| C11 | O16 | doub | 1.22Å | 1.07Å | |
| C13 | H11 | 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 | |
| C15 | N17 | doub | 1.29Å | 124.25Å | |
| N17 | O20 | sing | 1.42Å | 0.00Å | |
| O20 | H30 | sing | 0.97Å | 0.00Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | N18 | 116.4° | 120.0° |
| C13 | C12 | O14 | 123.6° | 120.0° |
| C13 | C12 | N10 | 111.6° | 120.1° |
| C12 | C13 | H11 | 121.8° | 120.0° |
| C13 | N18 | O19 | 111.2° | 120.0° |
| N18 | C13 | H11 | 121.8° | 120.0° |
| N18 | O19 | H29 | 109.5° | 114.0° |
| O14 | C12 | N10 | 124.9° | 120.0° |
| C12 | N10 | C46 | 124.8° | 120.0° |
| C12 | N10 | H24 | 117.6° | 119.9° |
| N10 | C46 | C43 | 112.3° | 109.5° |
| N10 | C46 | H20 | 108.8° | 109.5° |
| N10 | C46 | H21 | 108.7° | 109.5° |
| C46 | N10 | H24 | 117.6° | 120.0° |
| C46 | C43 | C40 | 112.0° | 109.5° |
| C46 | C43 | H18 | 108.8° | 109.5° |
| C46 | C43 | H19 | 108.8° | 109.5° |
| C43 | C46 | H20 | 108.8° | 109.5° |
| C43 | C46 | H21 | 108.8° | 109.5° |
| C43 | C40 | N5 | 118.9° | 109.5° |
| C43 | C40 | H16 | 107.1° | 109.5° |
| C43 | C40 | H17 | 107.1° | 109.4° |
| C40 | C43 | H18 | 108.8° | 109.5° |
| C40 | C43 | H19 | 108.9° | 109.5° |
| C40 | N5 | C6 | 111.3° | 111.0° |
| C40 | N5 | C4 | 111.2° | 111.0° |
| N5 | C40 | H16 | 107.0° | 109.5° |
| N5 | C40 | H17 | 107.1° | 109.5° |
| C6 | N5 | C4 | 113.7° | 111.2° |
| N5 | C6 | C1 | 111.4° | 109.5° |
| N5 | C6 | H22 | 109.0° | 109.4° |
| N5 | C6 | H23 | 109.0° | 109.5° |
| N5 | C4 | C3 | 115.9° | 109.5° |
| N5 | C4 | H5 | 107.8° | 109.5° |
| N5 | C4 | H6 | 107.8° | 109.4° |
| C6 | C1 | C2 | 109.1° | 109.3° |
| C6 | C1 | H3 | 109.5° | 109.5° |
| C6 | C1 | H4 | 109.6° | 109.6° |
| C1 | C6 | H22 | 109.0° | 109.5° |
| C1 | C6 | H23 | 109.0° | 109.5° |
| C1 | C2 | C3 | 110.4° | 109.2° |
| C1 | C2 | H1 | 109.2° | 109.5° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| C2 | C1 | H3 | 109.6° | 109.5° |
| C2 | C1 | H4 | 109.6° | 109.5° |
| C4 | C3 | C2 | 110.8° | 109.3° |
| C4 | C3 | C7 | 111.1° | 109.5° |
| C3 | C4 | H5 | 107.8° | 109.5° |
| C3 | C4 | H6 | 107.8° | 109.4° |
| C4 | C3 | H15 | 108.2° | 109.5° |
| C2 | C3 | C7 | 110.1° | 109.5° |
| C3 | C2 | H1 | 109.2° | 109.5° |
| C3 | C2 | H2 | 109.2° | 109.5° |
| C2 | C3 | H15 | 108.2° | 109.5° |
| C3 | C7 | C8 | 114.6° | 109.4° |
| C3 | C7 | H9 | 108.1° | 109.5° |
| C3 | C7 | H10 | 108.2° | 109.5° |
| C7 | C3 | H15 | 108.3° | 109.6° |
| C7 | C8 | N9 | 112.5° | 109.5° |
| C7 | C8 | H7 | 108.7° | 109.4° |
| C7 | C8 | H8 | 108.7° | 109.5° |
| C8 | C7 | H9 | 108.2° | 109.5° |
| C8 | C7 | H10 | 108.2° | 109.4° |
| C8 | N9 | C11 | 122.9° | 120.0° |
| N9 | C8 | H7 | 108.7° | 109.5° |
| N9 | C8 | H8 | 108.7° | 109.5° |
| C8 | N9 | H28 | 118.6° | 120.0° |
| N9 | C11 | C15 | 109.5° | 120.0° |
| N9 | C11 | O16 | 110.3° | 120.0° |
| C11 | N9 | H28 | 118.5° | 119.9° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| C15 | C11 | O16 | 110.2° | 120.0° |
| C11 | C15 | N17 | 134.3° | 120.0° |
| C11 | C15 | H13 | 112.8° | 120.0° |
| H16 | C40 | H17 | 109.5° | 109.4° |
| H18 | C43 | H19 | 109.5° | 109.4° |
| H20 | C46 | H21 | 109.5° | 109.5° |
| H22 | C6 | H23 | 109.5° | 109.5° |
| C15 | N17 | O20 | 90.0° | 120.0° |
| N17 | C15 | H13 | 112.9° | 120.0° |
| N17 | O20 | H30 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | N18 | H11 | 180.0° | 179.9° |
| C12 | C13 | N18 | O19 | 179.9° | 180.0° |
| C13 | C12 | O14 | N10 | 180.0° | 180.0° |
| C13 | C12 | N10 | C46 | 180.0° | 180.0° |
| C13 | C12 | N10 | H24 | 0.0° | 0.0° |
| N18 | C13 | C12 | O14 | 159.0° | 0.0° |
| N18 | C13 | C12 | N10 | 21.0° | 180.0° |
| C13 | N18 | O19 | H29 | 180.0° | 180.0° |
| O19 | N18 | C13 | H11 | 0.1° | 0.1° |
| O14 | C12 | N10 | C46 | 0.0° | 0.0° |
| O14 | C12 | C13 | H11 | 21.0° | 179.9° |
| O14 | C12 | N10 | H24 | 180.0° | 180.0° |
| C12 | N10 | C46 | H24 | 180.0° | 180.0° |
| C12 | N10 | C46 | C43 | 174.7° | 180.0° |
| N10 | C12 | C13 | H11 | 159.0° | 0.1° |
| C12 | N10 | C46 | H20 | 64.9° | 60.0° |
| C12 | N10 | C46 | H21 | 54.2° | 60.0° |
| N10 | C46 | C43 | H20 | 120.4° | 120.0° |
| N10 | C46 | C43 | H21 | 120.4° | 120.0° |
| N10 | C46 | C43 | C40 | 70.6° | 180.0° |
| N10 | C46 | C43 | H18 | 169.0° | 60.0° |
| N10 | C46 | C43 | H19 | 49.8° | 60.0° |
| N10 | C46 | H20 | H21 | 118.7° | 120.0° |
| C46 | C43 | C40 | H18 | 120.3° | 120.0° |
| C46 | C43 | C40 | H19 | 120.4° | 120.0° |
| C46 | C43 | C40 | N5 | 140.7° | 180.0° |
| C46 | C43 | C40 | H16 | 19.4° | 60.0° |
| C46 | C43 | C40 | H17 | 97.9° | 60.0° |
| C46 | C43 | H18 | H19 | 118.8° | 120.0° |
| C43 | C46 | H20 | H21 | 118.7° | 120.0° |
| C43 | C46 | N10 | H24 | 5.4° | 0.0° |
| C43 | C40 | N5 | H16 | 121.3° | 120.0° |
| C43 | C40 | N5 | H17 | 121.4° | 120.0° |
| C43 | C40 | N5 | C6 | 127.7° | 66.0° |
| C43 | C40 | N5 | C4 | 104.5° | 169.8° |
| C43 | C40 | H16 | H17 | 115.8° | 119.9° |
| C40 | C43 | H18 | H19 | 118.9° | 120.0° |
| C40 | C43 | C46 | H20 | 49.8° | 60.0° |
| C40 | C43 | C46 | H21 | 169.0° | 60.0° |
| C40 | N5 | C6 | C4 | 126.5° | 124.1° |
| C40 | N5 | C6 | C1 | 179.5° | 174.1° |
| C40 | N5 | C4 | C3 | 173.6° | 174.2° |
| C40 | N5 | C4 | H5 | 52.7° | 54.1° |
| C40 | N5 | C4 | H6 | 65.5° | 65.9° |
| N5 | C40 | H16 | H17 | 115.7° | 120.0° |
| N5 | C40 | C43 | H18 | 98.9° | 60.0° |
| N5 | C40 | C43 | H19 | 20.3° | 60.0° |
| C40 | N5 | C6 | H22 | 59.2° | 65.9° |
| C40 | N5 | C6 | H23 | 60.2° | 54.1° |
| N5 | C6 | C1 | H22 | 120.3° | 120.0° |
| N5 | C6 | C1 | H23 | 120.3° | 120.0° |
| N5 | C6 | C1 | C2 | 60.5° | 59.2° |
| C6 | N5 | C4 | C3 | 47.0° | 61.7° |
| N5 | C6 | C1 | H3 | 59.5° | 179.1° |
| N5 | C6 | C1 | H4 | 179.6° | 60.8° |
| C6 | N5 | C4 | H5 | 73.9° | 178.2° |
| C6 | N5 | C4 | H6 | 168.0° | 58.2° |
| C6 | N5 | C40 | H16 | 6.3° | 54.0° |
| C6 | N5 | C40 | H17 | 111.0° | 174.0° |
| N5 | C6 | H22 | H23 | 119.1° | 120.0° |
| C4 | N5 | C6 | C1 | 54.0° | 61.8° |
| N5 | C4 | C3 | H5 | 120.9° | 120.1° |
| N5 | C4 | C3 | H6 | 120.9° | 120.0° |
| N5 | C4 | C3 | C2 | 45.4° | 59.1° |
| N5 | C4 | C3 | C7 | 168.1° | 179.1° |
| N5 | C4 | H5 | H6 | 117.1° | 119.9° |
| N5 | C4 | C3 | H15 | 73.1° | 60.8° |
| C4 | N5 | C40 | H16 | 134.2° | 70.2° |
| C4 | N5 | C40 | H17 | 16.9° | 49.8° |
| C4 | N5 | C6 | H22 | 174.3° | 58.2° |
| C4 | N5 | C6 | H23 | 66.3° | 178.2° |
| C6 | C1 | C2 | H3 | 120.0° | 119.9° |
| C6 | C1 | C2 | H4 | 120.0° | 120.0° |
| C6 | C1 | C2 | C3 | 59.4° | 57.6° |
| C6 | C1 | C2 | H1 | 179.6° | 177.6° |
| C6 | C1 | C2 | H2 | 60.7° | 62.3° |
| C6 | C1 | H3 | H4 | 120.2° | 120.1° |
| C1 | C6 | H22 | H23 | 119.1° | 120.0° |
| C1 | C2 | C3 | C4 | 51.3° | 57.6° |
| C1 | C2 | C3 | H1 | 120.2° | 119.9° |
| C1 | C2 | C3 | H2 | 120.1° | 119.9° |
| C1 | C2 | C3 | C7 | 174.6° | 177.5° |
| C1 | C2 | H1 | H2 | 119.6° | 120.1° |
| C2 | C1 | H3 | H4 | 120.1° | 120.1° |
| C1 | C2 | C3 | H15 | 67.2° | 62.3° |
| C2 | C1 | C6 | H22 | 179.3° | 60.8° |
| C2 | C1 | C6 | H23 | 59.8° | 179.2° |
| C4 | C3 | C2 | C7 | 123.3° | 120.0° |
| C4 | C3 | C2 | H15 | 118.5° | 119.9° |
| C4 | C3 | C7 | H15 | 118.7° | 120.1° |
| C4 | C3 | C7 | C8 | 112.0° | 175.0° |
| C4 | C3 | C2 | H1 | 171.5° | 177.5° |
| C4 | C3 | C2 | H2 | 68.8° | 62.3° |
| C3 | C4 | H5 | H6 | 117.1° | 120.0° |
| C4 | C3 | C7 | H9 | 127.3° | 55.0° |
| C4 | C3 | C7 | H10 | 8.8° | 65.1° |
| C2 | C3 | C7 | H15 | 118.2° | 120.1° |
| C2 | C3 | C7 | C8 | 124.9° | 65.2° |
| C3 | C2 | H1 | H2 | 119.5° | 120.2° |
| C3 | C2 | C1 | H3 | 60.5° | 177.5° |
| C3 | C2 | C1 | H4 | 179.4° | 62.4° |
| C2 | C3 | C4 | H5 | 75.6° | 179.2° |
| C2 | C3 | C4 | H6 | 166.3° | 60.9° |
| C2 | C3 | C7 | H9 | 4.2° | 174.8° |
| C2 | C3 | C7 | H10 | 114.3° | 54.8° |
| C3 | C7 | C8 | H9 | 120.7° | 120.0° |
| C3 | C7 | C8 | H10 | 120.8° | 120.0° |
| C3 | C7 | C8 | N9 | 113.7° | 180.0° |
| C7 | C3 | C2 | H1 | 65.2° | 62.5° |
| C7 | C3 | C2 | H2 | 54.5° | 57.6° |
| C7 | C3 | C4 | H5 | 47.2° | 60.9° |
| C7 | C3 | C4 | H6 | 71.0° | 59.1° |
| C3 | C7 | C8 | H7 | 125.8° | 60.0° |
| C3 | C7 | C8 | H8 | 6.7° | 60.0° |
| C3 | C7 | H9 | H10 | 117.7° | 120.1° |
| C7 | C8 | N9 | H7 | 120.4° | 120.0° |
| C7 | C8 | N9 | H8 | 120.5° | 120.0° |
| C7 | C8 | N9 | C11 | 129.0° | 180.0° |
| C7 | C8 | H7 | H8 | 118.6° | 120.0° |
| C8 | C7 | H9 | H10 | 117.7° | 120.0° |
| C8 | C7 | C3 | H15 | 6.8° | 54.9° |
| C7 | C8 | N9 | H28 | 51.0° | 0.0° |
| C8 | N9 | C11 | H28 | 180.0° | 179.9° |
| N9 | C8 | H7 | H8 | 118.6° | 120.0° |
| N9 | C8 | C7 | H9 | 7.0° | 60.0° |
| N9 | C8 | C7 | H10 | 125.5° | 60.0° |
| C8 | N9 | C11 | C15 | 180.0° | 180.0° |
| C8 | N9 | C11 | O16 | 58.5° | 0.0° |
| C11 | N9 | C8 | H7 | 8.6° | 60.0° |
| C11 | N9 | C8 | H8 | 110.5° | 60.0° |
| N9 | C11 | C15 | O16 | 121.5° | 180.0° |
| N9 | C11 | C15 | N17 | 113.4° | 180.0° |
| N9 | C11 | C15 | H13 | 66.6° | 0.1° |
| H1 | C2 | C1 | H3 | 59.6° | 62.5° |
| H1 | C2 | C1 | H4 | 60.5° | 57.6° |
| H1 | C2 | C3 | H15 | 53.0° | 57.6° |
| H2 | C2 | C1 | H3 | 179.3° | 57.6° |
| H2 | C2 | C1 | H4 | 59.2° | 177.6° |
| H2 | C2 | C3 | H15 | 172.7° | 177.8° |
| H3 | C1 | C6 | H22 | 60.8° | 59.1° |
| H3 | C1 | C6 | H23 | 179.8° | 60.9° |
| H4 | C1 | C6 | H22 | 59.3° | 179.2° |
| H4 | C1 | C6 | H23 | 60.1° | 59.2° |
| H5 | C4 | C3 | H15 | 165.9° | 59.3° |
| H6 | C4 | C3 | H15 | 47.8° | 179.3° |
| H7 | C8 | C7 | H9 | 113.4° | 60.0° |
| H7 | C8 | C7 | H10 | 5.1° | NaN° |
| H7 | C8 | N9 | H28 | 171.4° | 119.9° |
| H8 | C8 | C7 | H9 | 127.5° | 180.0° |
| H8 | C8 | C7 | H10 | 114.0° | 60.0° |
| H8 | C8 | N9 | H28 | 69.5° | 120.0° |
| H9 | C7 | C3 | H15 | 114.0° | 65.1° |
| H10 | C7 | C3 | H15 | 127.5° | 174.9° |
| C15 | C11 | N9 | H28 | 0.0° | 0.1° |
| C11 | C15 | N17 | H13 | 180.0° | 179.9° |
| C11 | C15 | N17 | O20 | 90.0° | 180.0° |
| O16 | C11 | N9 | H28 | 121.5° | 180.0° |
| O16 | C11 | C15 | N17 | 8.1° | 0.0° |
| O16 | C11 | C15 | H13 | 171.9° | 179.9° |
| H16 | C40 | C43 | H18 | 139.8° | 60.0° |
| H16 | C40 | C43 | H19 | 101.0° | 180.0° |
| H17 | C40 | C43 | H18 | 22.4° | 180.0° |
| H17 | C40 | C43 | H19 | 141.7° | 60.0° |
| H18 | C43 | C46 | H20 | 70.6° | 180.0° |
| H18 | C43 | C46 | H21 | 48.6° | 60.0° |
| H19 | C43 | C46 | H20 | 170.2° | 60.1° |
| H19 | C43 | C46 | H21 | 70.7° | 179.9° |
| H20 | C46 | N10 | H24 | 115.1° | 120.0° |
| H21 | C46 | N10 | H24 | 125.8° | 120.0° |
| C15 | N17 | O20 | H30 | 90.0° | 180.0° |
| O20 | N17 | C15 | H13 | 90.0° | 0.1° |
