A1ECA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.48Å | 1.52Å | |
| C14 | O16 | doub | 1.22Å | 1.22Å | |
| C14 | N1 | sing | 1.35Å | 1.35Å | |
| C15 | C17 | doub | 1.34Å | 1.53Å | |
| C17 | C18 | sing | 1.48Å | 1.50Å | |
| C18 | O20 | sing | 1.35Å | 1.34Å | |
| C18 | O19 | doub | 1.21Å | 1.20Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| C2 | C6 | sing | 1.55Å | 1.53Å | |
| C21 | O20 | sing | 1.45Å | 1.45Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C4 | S5 | sing | 1.83Å | 1.77Å | |
| C6 | S5 | sing | 1.83Å | 1.79Å | |
| C9 | N1 | sing | 1.46Å | 1.50Å | |
| O7 | S5 | doub | 1.42Å | 1.44Å | |
| O8 | S5 | doub | 1.42Å | 1.44Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 111.9° | 109.5° |
| C9 | C10 | C12 | 106.3° | 109.4° |
| C9 | C10 | C13 | 112.3° | 109.4° |
| C10 | C9 | N1 | 126.1° | 109.5° |
| C10 | C9 | H24 | 105.2° | 109.5° |
| C10 | C9 | H25 | 105.2° | 109.5° |
| C11 | C10 | C12 | 108.4° | 109.5° |
| C11 | C10 | C13 | 109.1° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H2 | 109.5° | 109.4° |
| C10 | C11 | H1 | 109.5° | 109.5° |
| C12 | C10 | C13 | 108.7° | 109.5° |
| C10 | C12 | H6 | 109.5° | 109.5° |
| C10 | C12 | H5 | 109.5° | 109.4° |
| C10 | C12 | H4 | 109.5° | 109.5° |
| C10 | C13 | H7 | 109.5° | 109.5° |
| C10 | C13 | H8 | 109.5° | 109.5° |
| C10 | C13 | H9 | 109.4° | 109.5° |
| C15 | C14 | O16 | 118.7° | 120.0° |
| C15 | C14 | N1 | 120.1° | 120.0° |
| C14 | C15 | C17 | 108.4° | 120.0° |
| C14 | C15 | H10 | 125.8° | 120.0° |
| O16 | C14 | N1 | 121.2° | 120.0° |
| C14 | N1 | C2 | 104.0° | 120.0° |
| C14 | N1 | C9 | 127.9° | 120.0° |
| C15 | C17 | C18 | 115.3° | 120.0° |
| C17 | C15 | H10 | 125.8° | 120.0° |
| C15 | C17 | H13 | 122.3° | 120.0° |
| C17 | C18 | O20 | 112.8° | 120.0° |
| C17 | C18 | O19 | 125.2° | 120.0° |
| C18 | C17 | H13 | 122.4° | 120.0° |
| O20 | C18 | O19 | 122.1° | 120.0° |
| C18 | O20 | C21 | 116.3° | 117.0° |
| C3 | C2 | N1 | 117.9° | 110.1° |
| C3 | C2 | C6 | 106.8° | 106.6° |
| C2 | C3 | C4 | 100.3° | 108.8° |
| C3 | C2 | H14 | 104.6° | 110.0° |
| C2 | C3 | H19 | 111.7° | 109.7° |
| C2 | C3 | H18 | 111.7° | 109.7° |
| N1 | C2 | C6 | 116.1° | 110.0° |
| C2 | N1 | C9 | 128.0° | 120.0° |
| N1 | C2 | H14 | 105.3° | 110.0° |
| C2 | C6 | S5 | 102.1° | 102.6° |
| C6 | C2 | H14 | 104.7° | 110.0° |
| C2 | C6 | H22 | 111.3° | 110.8° |
| C2 | C6 | H23 | 111.3° | 110.8° |
| O20 | C21 | H16 | 109.5° | 109.4° |
| O20 | C21 | H15 | 109.4° | 109.5° |
| O20 | C21 | H17 | 109.4° | 109.5° |
| C3 | C4 | S5 | 103.8° | 105.0° |
| C4 | C3 | H19 | 111.7° | 109.6° |
| C4 | C3 | H18 | 111.7° | 109.6° |
| C3 | C4 | H21 | 110.9° | 110.3° |
| C3 | C4 | H20 | 110.8° | 110.3° |
| C4 | S5 | C6 | 97.1° | 97.0° |
| C4 | S5 | O7 | 110.5° | 109.4° |
| C4 | S5 | O8 | 110.2° | 109.4° |
| S5 | C4 | H21 | 110.9° | 110.3° |
| S5 | C4 | H20 | 110.9° | 110.3° |
| C6 | S5 | O7 | 110.6° | 109.3° |
| C6 | S5 | O8 | 109.2° | 109.4° |
| S5 | C6 | H22 | 111.3° | 110.8° |
| S5 | C6 | H23 | 111.3° | 110.8° |
| N1 | C9 | H24 | 105.2° | 109.5° |
| N1 | C9 | H25 | 105.2° | 109.5° |
| O7 | S5 | O8 | 117.4° | 120.0° |
| H3 | C11 | H2 | 109.5° | 109.5° |
| H3 | C11 | H1 | 109.5° | 109.4° |
| H2 | C11 | H1 | 109.5° | 109.5° |
| H6 | C12 | H5 | 109.4° | 109.5° |
| H6 | C12 | H4 | 109.5° | 109.5° |
| H5 | C12 | H4 | 109.4° | 109.5° |
| H7 | C13 | H8 | 109.4° | 109.5° |
| H7 | C13 | H9 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.4° |
| H16 | C21 | H15 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H15 | C21 | H17 | 109.5° | 109.5° |
| H19 | C3 | H18 | 109.5° | 109.5° |
| H21 | C4 | H20 | 109.5° | 110.5° |
| H22 | C6 | H23 | 109.5° | 110.8° |
| H24 | C9 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | C12 | 116.9° | 120.0° |
| C9 | C10 | C11 | C13 | 124.8° | 120.0° |
| C9 | C10 | C12 | C13 | 121.1° | 120.0° |
| C10 | C9 | N1 | C14 | 95.2° | 95.7° |
| C10 | C9 | N1 | C2 | 89.9° | 84.3° |
| C10 | C9 | N1 | H24 | 122.2° | 120.0° |
| C10 | C9 | N1 | H25 | 122.2° | 120.0° |
| C9 | C10 | C11 | H3 | 180.0° | 64.8° |
| C9 | C10 | C11 | H2 | 60.0° | 175.2° |
| C9 | C10 | C11 | H1 | 60.0° | 55.2° |
| C9 | C10 | C12 | H6 | 180.0° | 66.8° |
| C9 | C10 | C12 | H5 | 60.0° | 173.2° |
| C9 | C10 | C12 | H4 | 60.0° | 53.2° |
| C9 | C10 | C13 | H7 | 180.0° | 60.0° |
| C9 | C10 | C13 | H8 | 60.0° | 180.0° |
| C9 | C10 | C13 | H9 | 60.0° | 60.0° |
| C10 | C9 | H24 | H25 | 112.5° | 120.0° |
| C11 | C10 | C12 | C13 | 118.5° | 120.1° |
| C11 | C10 | C9 | N1 | 69.1° | 53.8° |
| C10 | C11 | H3 | H2 | 120.0° | 120.0° |
| C10 | C11 | H3 | H1 | 120.0° | 120.0° |
| C10 | C11 | H2 | H1 | 120.0° | 120.0° |
| C11 | C10 | C12 | H6 | 59.6° | 53.1° |
| C11 | C10 | C12 | H5 | 179.5° | 66.8° |
| C11 | C10 | C12 | H4 | 60.5° | 173.2° |
| C11 | C10 | C13 | H7 | 55.4° | 180.0° |
| C11 | C10 | C13 | H8 | 64.6° | 60.0° |
| C11 | C10 | C13 | H9 | 175.4° | 60.0° |
| C11 | C10 | C9 | H24 | 53.1° | 173.9° |
| C11 | C10 | C9 | H25 | 168.7° | 66.1° |
| C12 | C10 | C9 | N1 | 172.7° | 66.2° |
| C12 | C10 | C11 | H3 | 63.1° | 175.3° |
| C12 | C10 | C11 | H2 | 56.9° | 55.3° |
| C12 | C10 | C11 | H1 | 176.9° | 64.7° |
| C10 | C12 | H6 | H5 | 120.0° | 119.9° |
| C10 | C12 | H6 | H4 | 120.0° | 120.1° |
| C10 | C12 | H5 | H4 | 120.0° | 120.0° |
| C12 | C10 | C13 | H7 | 62.7° | 60.0° |
| C12 | C10 | C13 | H8 | 177.3° | 60.1° |
| C12 | C10 | C13 | H9 | 57.4° | 180.0° |
| C12 | C10 | C9 | H24 | 65.0° | 53.9° |
| C12 | C10 | C9 | H25 | 50.5° | 173.9° |
| C13 | C10 | C9 | N1 | 54.0° | 173.8° |
| C13 | C10 | C11 | H3 | 55.1° | 55.2° |
| C13 | C10 | C11 | H2 | 175.2° | 64.8° |
| C13 | C10 | C11 | H1 | 64.9° | 175.2° |
| C13 | C10 | C12 | H6 | 58.9° | 173.2° |
| C13 | C10 | C12 | H5 | 61.1° | 53.2° |
| C13 | C10 | C12 | H4 | 179.0° | 66.8° |
| C10 | C13 | H7 | H8 | 120.0° | 120.0° |
| C10 | C13 | H7 | H9 | 120.0° | 120.0° |
| C10 | C13 | H8 | H9 | 120.0° | 120.0° |
| C13 | C10 | C9 | H24 | 176.2° | 66.1° |
| C13 | C10 | C9 | H25 | 68.3° | 53.9° |
| C15 | C14 | O16 | N1 | 179.9° | 180.0° |
| C14 | C15 | C17 | H10 | 180.0° | 180.0° |
| C14 | C15 | C17 | C18 | 52.9° | 25.2° |
| C15 | C14 | N1 | C2 | 177.1° | 180.0° |
| C15 | C14 | N1 | C9 | 7.1° | 0.0° |
| C14 | C15 | C17 | H13 | 127.1° | 154.7° |
| O16 | C14 | C15 | C17 | 51.2° | 7.1° |
| O16 | C14 | N1 | C2 | 3.1° | 0.0° |
| O16 | C14 | N1 | C9 | 172.8° | 180.0° |
| O16 | C14 | C15 | H10 | 128.9° | 172.9° |
| N1 | C14 | C15 | C17 | 128.7° | 172.8° |
| C14 | N1 | C2 | C3 | 119.1° | 64.9° |
| C14 | N1 | C2 | C9 | 175.9° | 180.0° |
| C14 | N1 | C2 | C6 | 112.3° | 52.3° |
| N1 | C14 | C15 | H10 | 51.3° | 7.2° |
| C14 | N1 | C2 | H14 | 2.9° | 173.7° |
| C14 | N1 | C9 | H24 | 142.6° | 144.2° |
| C14 | N1 | C9 | H25 | 27.1° | 24.3° |
| C15 | C17 | C18 | H13 | 180.0° | 179.9° |
| C15 | C17 | C18 | O20 | 20.6° | 164.2° |
| C15 | C17 | C18 | O19 | 159.2° | 15.8° |
| C17 | C18 | O20 | O19 | 179.8° | 180.0° |
| C17 | C18 | O20 | C21 | 177.0° | 180.0° |
| C18 | C17 | C15 | H10 | 127.1° | 154.8° |
| O20 | C18 | C17 | H13 | 159.3° | 15.7° |
| C18 | O20 | C21 | H16 | 180.0° | 60.0° |
| C18 | O20 | C21 | H15 | 60.0° | 60.0° |
| C18 | O20 | C21 | H17 | 60.0° | 180.0° |
| O19 | C18 | O20 | C21 | 2.8° | 0.0° |
| O19 | C18 | C17 | H13 | 20.9° | 164.3° |
| C3 | C2 | N1 | C6 | 128.6° | 117.2° |
| C3 | C2 | N1 | H14 | 116.1° | 121.4° |
| C3 | C2 | C6 | H14 | 110.5° | 119.3° |
| C2 | C3 | C4 | H19 | 118.5° | 119.9° |
| C2 | C3 | C4 | H18 | 118.5° | 119.9° |
| C2 | C3 | C4 | S5 | 47.0° | 27.9° |
| C3 | C2 | C6 | S5 | 39.9° | 42.4° |
| C3 | C2 | N1 | C9 | 65.1° | 115.1° |
| C2 | C3 | H19 | H18 | 124.3° | 120.3° |
| C2 | C3 | C4 | H21 | 72.1° | 91.0° |
| C2 | C3 | C4 | H20 | 166.1° | 146.8° |
| C3 | C2 | C6 | H22 | 78.9° | 75.8° |
| C3 | C2 | C6 | H23 | 158.7° | 160.7° |
| N1 | C2 | C6 | H14 | 115.6° | 121.4° |
| N1 | C2 | C3 | C4 | 169.6° | 166.5° |
| N1 | C2 | C6 | S5 | 173.8° | 161.7° |
| N1 | C2 | C3 | H19 | 51.1° | 73.6° |
| N1 | C2 | C3 | H18 | 71.9° | 46.6° |
| N1 | C2 | C6 | H22 | 55.0° | 43.5° |
| N1 | C2 | C6 | H23 | 67.5° | 80.0° |
| C2 | N1 | C9 | H24 | 32.3° | 35.7° |
| C2 | N1 | C9 | H25 | 147.9° | 155.7° |
| C6 | C2 | C3 | C4 | 57.5° | 47.2° |
| C2 | C6 | S5 | C4 | 9.5° | 23.2° |
| C2 | C6 | S5 | H22 | 118.8° | 118.3° |
| C2 | C6 | S5 | H23 | 118.8° | 118.3° |
| C6 | C2 | N1 | C9 | 63.5° | 127.7° |
| C2 | C6 | S5 | O7 | 105.6° | 90.2° |
| C2 | C6 | S5 | O8 | 123.8° | 136.6° |
| C6 | C2 | C3 | H19 | 176.0° | 167.1° |
| C6 | C2 | C3 | H18 | 61.0° | 72.7° |
| C2 | C6 | H22 | H23 | 123.4° | 123.5° |
| O20 | C21 | H16 | H15 | 120.0° | 120.0° |
| O20 | C21 | H16 | H17 | 120.0° | 120.0° |
| O20 | C21 | H15 | H17 | 120.0° | 120.0° |
| C3 | C4 | S5 | H21 | 119.1° | 118.8° |
| C3 | C4 | S5 | H20 | 119.1° | 118.9° |
| C3 | C4 | S5 | C6 | 22.8° | 2.1° |
| C3 | C4 | S5 | O7 | 138.0° | 115.5° |
| C3 | C4 | S5 | O8 | 90.7° | 111.3° |
| C4 | C3 | C2 | H14 | 53.1° | 72.1° |
| C4 | C3 | H19 | H18 | 124.3° | 120.3° |
| C3 | C4 | H21 | H20 | 122.6° | 122.2° |
| C4 | S5 | C6 | O7 | 115.1° | 113.4° |
| C4 | S5 | C6 | O8 | 114.3° | 113.4° |
| C4 | S5 | O7 | O8 | 127.5° | 127.4° |
| S5 | C4 | C3 | H19 | 165.5° | 147.8° |
| S5 | C4 | C3 | H18 | 71.5° | 92.0° |
| S5 | C4 | H21 | H20 | 122.6° | 122.2° |
| C4 | S5 | C6 | H22 | 109.4° | 95.1° |
| C4 | S5 | C6 | H23 | 128.3° | 141.5° |
| C6 | S5 | O7 | O8 | 126.2° | 127.4° |
| S5 | C6 | C2 | H14 | 70.6° | 76.9° |
| C6 | S5 | C4 | H21 | 96.3° | 116.7° |
| C6 | S5 | C4 | H20 | 141.9° | 121.0° |
| S5 | C6 | H22 | H23 | 123.4° | 123.4° |
| C9 | N1 | C2 | H14 | 178.8° | 6.3° |
| N1 | C9 | H24 | H25 | 112.6° | 120.0° |
| O7 | S5 | C4 | H21 | 18.9° | 3.3° |
| O7 | S5 | C4 | H20 | 102.9° | 125.6° |
| O7 | S5 | C6 | H22 | 135.5° | 151.5° |
| O7 | S5 | C6 | H23 | 13.2° | 28.1° |
| O8 | S5 | C4 | H21 | 150.2° | 129.9° |
| O8 | S5 | C4 | H20 | 28.4° | 7.6° |
| O8 | S5 | C6 | H22 | 4.9° | 18.3° |
| O8 | S5 | C6 | H23 | 117.5° | 105.1° |
| H3 | C11 | H2 | H1 | 120.0° | 120.0° |
| H6 | C12 | H5 | H4 | 120.0° | 120.0° |
| H7 | C13 | H8 | H9 | 120.0° | 119.9° |
| H10 | C15 | C17 | H13 | 52.9° | 25.3° |
| H14 | C2 | C3 | H19 | 65.4° | 47.8° |
| H14 | C2 | C3 | H18 | 171.6° | 168.0° |
| H14 | C2 | C6 | H22 | 170.6° | 164.9° |
| H14 | C2 | C6 | H23 | 48.2° | 41.4° |
| H16 | C21 | H15 | H17 | 120.0° | 120.0° |
| H19 | C3 | C4 | H21 | 46.4° | 28.9° |
| H19 | C3 | C4 | H20 | 75.4° | 93.4° |
| H18 | C3 | C4 | H21 | 169.4° | 149.1° |
| H18 | C3 | C4 | H20 | 47.6° | 26.9° |
