A1CTG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C18 | doub | 1.21Å | 1.21Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| O14 | C12 | sing | 1.43Å | 1.40Å | |
| C10 | N09 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.48Å | 1.49Å | |
| C18 | O17 | sing | 1.35Å | 1.34Å | |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | O13 | sing | 1.43Å | 1.40Å | |
| C12 | C04 | sing | 1.54Å | 1.55Å | |
| N15 | C08 | doub | 1.30Å | 1.32Å | |
| N09 | C08 | sing | 1.37Å | 1.33Å | |
| N09 | C04 | sing | 1.46Å | 1.46Å | |
| C16 | O17 | sing | 1.45Å | 1.45Å | |
| C16 | C06 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | N07 | sing | 1.38Å | 1.33Å | |
| C04 | C05 | sing | 1.52Å | 1.55Å | |
| C04 | N03 | sing | 1.47Å | 1.48Å | |
| N07 | C06 | sing | 1.46Å | 1.47Å | |
| C06 | C05 | sing | 1.52Å | 1.54Å | |
| C05 | N26 | sing | 1.48Å | 1.46Å | |
| N03 | C02 | sing | 1.37Å | 1.32Å | |
| N26 | C02 | sing | 1.37Å | 1.34Å | |
| C02 | N01 | doub | 1.30Å | 1.32Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å | |
| N03 | H15 | sing | 0.97Å | 1.00Å | |
| N07 | H16 | sing | 0.97Å | 1.00Å | |
| N15 | H17 | sing | 0.97Å | 1.00Å | |
| N26 | H18 | sing | 0.97Å | 1.00Å | |
| O13 | H19 | sing | 0.97Å | 0.95Å | |
| O14 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C18 | C19 | 124.7° | 120.0° |
| O25 | C18 | O17 | 123.5° | 120.0° |
| C23 | C24 | C19 | 120.4° | 119.9° |
| C24 | C23 | C22 | 120.3° | 120.1° |
| C23 | C24 | H6 | 119.8° | 120.1° |
| C24 | C23 | H13 | 119.9° | 119.9° |
| C24 | C19 | C18 | 121.5° | 120.1° |
| C24 | C19 | C20 | 118.7° | 119.7° |
| C19 | C24 | H6 | 119.8° | 120.0° |
| C23 | C22 | C21 | 119.8° | 120.3° |
| C23 | C22 | H5 | 120.1° | 119.8° |
| C22 | C23 | H13 | 119.8° | 119.9° |
| C10 | C11 | C12 | 103.3° | 105.0° |
| C11 | C10 | N09 | 103.5° | 106.8° |
| C11 | C10 | H1 | 110.9° | 110.0° |
| C11 | C10 | H2 | 110.9° | 110.0° |
| C10 | C11 | H9 | 111.0° | 110.3° |
| C10 | C11 | H10 | 111.0° | 110.3° |
| C11 | C12 | O14 | 107.3° | 110.8° |
| C11 | C12 | O13 | 110.6° | 110.7° |
| C11 | C12 | C04 | 104.1° | 102.6° |
| C12 | C11 | H9 | 111.0° | 110.3° |
| C12 | C11 | H10 | 111.0° | 110.4° |
| O14 | C12 | O13 | 108.8° | 110.7° |
| O14 | C12 | C04 | 112.8° | 111.0° |
| C12 | O14 | H20 | 109.5° | 114.0° |
| C10 | N09 | C08 | 125.3° | 127.3° |
| C10 | N09 | C04 | 113.7° | 106.6° |
| N09 | C10 | H1 | 110.9° | 110.1° |
| N09 | C10 | H2 | 110.9° | 110.0° |
| C19 | C18 | O17 | 111.8° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.2° |
| C18 | O17 | C16 | 117.0° | 117.0° |
| C19 | C20 | C21 | 120.5° | 119.9° |
| C19 | C20 | H3 | 119.7° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.1° |
| C22 | C21 | H4 | 119.9° | 119.9° |
| C21 | C22 | H5 | 120.1° | 119.8° |
| O13 | C12 | C04 | 113.0° | 110.8° |
| C12 | O13 | H19 | 109.5° | 114.0° |
| C12 | C04 | N09 | 100.5° | 104.2° |
| C12 | C04 | C05 | 119.5° | 112.0° |
| C12 | C04 | N03 | 112.1° | 109.8° |
| N15 | C08 | N09 | 118.6° | 122.1° |
| N15 | C08 | N07 | 120.2° | 122.1° |
| C08 | N15 | H17 | 112.0° | 120.0° |
| C08 | N09 | C04 | 121.0° | 126.1° |
| N09 | C08 | N07 | 121.2° | 115.8° |
| N09 | C04 | C05 | 114.5° | 114.3° |
| N09 | C04 | N03 | 107.5° | 111.3° |
| O17 | C16 | C06 | 106.9° | 109.5° |
| O17 | C16 | H11 | 110.1° | 109.5° |
| O17 | C16 | H12 | 110.1° | 109.4° |
| C16 | C06 | N07 | 109.6° | 108.8° |
| C16 | C06 | C05 | 106.9° | 108.9° |
| C16 | C06 | H8 | 109.7° | 108.9° |
| C06 | C16 | H11 | 110.1° | 109.5° |
| C06 | C16 | H12 | 110.1° | 109.5° |
| C21 | C20 | H3 | 119.8° | 120.1° |
| C20 | C21 | H4 | 119.9° | 119.9° |
| C08 | N07 | C06 | 115.2° | 118.4° |
| C08 | N07 | H16 | 122.4° | 120.8° |
| C05 | C04 | N03 | 102.5° | 105.3° |
| C04 | C05 | C06 | 111.6° | 114.1° |
| C04 | C05 | N26 | 102.2° | 103.7° |
| C04 | C05 | H7 | 107.7° | 109.8° |
| C04 | N03 | C02 | 110.3° | 108.2° |
| C04 | N03 | H15 | 124.8° | 125.9° |
| N07 | C06 | C05 | 111.1° | 112.6° |
| N07 | C06 | H8 | 110.3° | 108.9° |
| C06 | N07 | H16 | 122.4° | 120.8° |
| C06 | C05 | N26 | 118.3° | 109.1° |
| C06 | C05 | H7 | 107.7° | 110.0° |
| C05 | C06 | H8 | 109.3° | 108.9° |
| C05 | N26 | C02 | 110.3° | 107.6° |
| N26 | C05 | H7 | 108.8° | 109.9° |
| C05 | N26 | H18 | 124.8° | 126.2° |
| N03 | C02 | N26 | 111.3° | 111.6° |
| N03 | C02 | N01 | 125.2° | 124.2° |
| C02 | N03 | H15 | 124.8° | 125.9° |
| N26 | C02 | N01 | 123.5° | 124.2° |
| C02 | N26 | H18 | 124.8° | 126.2° |
| C02 | N01 | H14 | 112.0° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.9° |
| H9 | C11 | H10 | 109.5° | 110.4° |
| H11 | C16 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C18 | C19 | C24 | 7.3° | 0.0° |
| O25 | C18 | C19 | O17 | 178.0° | 179.9° |
| O25 | C18 | C19 | C20 | 169.8° | 179.5° |
| O25 | C18 | O17 | C16 | 1.0° | 0.1° |
| C23 | C24 | C19 | H6 | 180.0° | 179.2° |
| C24 | C23 | C22 | H13 | 180.0° | 179.2° |
| C23 | C24 | C19 | C18 | 176.8° | 180.0° |
| C23 | C24 | C19 | C20 | 0.3° | 0.5° |
| C24 | C23 | C22 | C21 | 0.0° | 0.5° |
| C24 | C23 | C22 | H5 | 180.0° | 179.4° |
| C19 | C24 | C23 | C22 | 0.2° | 0.8° |
| C24 | C19 | C18 | C20 | 177.1° | 179.4° |
| C24 | C19 | C18 | O17 | 174.7° | 180.0° |
| C24 | C19 | C20 | C21 | 0.2° | 0.0° |
| C24 | C19 | C20 | H3 | 179.8° | 179.7° |
| C19 | C24 | C23 | H13 | 179.8° | 180.0° |
| C23 | C22 | C21 | H5 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C23 | C22 | C21 | H4 | 180.0° | 180.0° |
| C22 | C23 | C24 | H6 | 179.8° | 180.0° |
| C10 | C11 | C12 | H9 | 119.0° | 118.8° |
| C10 | C11 | C12 | H10 | 119.0° | 118.9° |
| C10 | C11 | C12 | O14 | 81.5° | 97.5° |
| C11 | C10 | N09 | H1 | 119.0° | 119.4° |
| C11 | C10 | N09 | H2 | 119.1° | 119.4° |
| C10 | C11 | C12 | O13 | 160.0° | 139.3° |
| C10 | C11 | C12 | C04 | 38.3° | 21.0° |
| C11 | C10 | N09 | C08 | 177.9° | 152.8° |
| C11 | C10 | N09 | C04 | 4.0° | 24.7° |
| C11 | C10 | H1 | H2 | 122.8° | 121.3° |
| C10 | C11 | H9 | H10 | 122.9° | 122.2° |
| C11 | C12 | O14 | O13 | 119.7° | 123.2° |
| C11 | C12 | O14 | C04 | 114.1° | 113.3° |
| C12 | C11 | C10 | N09 | 26.1° | 1.2° |
| C11 | C12 | O13 | C04 | 116.3° | 113.2° |
| C11 | C12 | C04 | N09 | 34.8° | 36.3° |
| C11 | C12 | C04 | C05 | 160.9° | 160.4° |
| C11 | C12 | C04 | N03 | 79.2° | 83.0° |
| C12 | C11 | C10 | H1 | 145.1° | 118.2° |
| C12 | C11 | C10 | H2 | 93.0° | 120.6° |
| C12 | C11 | H9 | H10 | 122.8° | 122.3° |
| C11 | C12 | O13 | H19 | 180.0° | 61.4° |
| C11 | C12 | O14 | H20 | 180.0° | 61.4° |
| O14 | C12 | O13 | C04 | 126.1° | 123.5° |
| O14 | C12 | C04 | N09 | 81.2° | 82.1° |
| O14 | C12 | C04 | C05 | 45.0° | 42.0° |
| O14 | C12 | C04 | N03 | 164.8° | 158.6° |
| O14 | C12 | C11 | H9 | 37.5° | 21.4° |
| O14 | C12 | C11 | H10 | 159.4° | 143.7° |
| O14 | C12 | O13 | H19 | 62.4° | 61.8° |
| C10 | N09 | C04 | C12 | 19.1° | 38.4° |
| C10 | N09 | C08 | N15 | 17.1° | 9.6° |
| C10 | N09 | C08 | C04 | 178.0° | 177.0° |
| C10 | N09 | C08 | N07 | 162.3° | 170.4° |
| C10 | N09 | C04 | C05 | 148.5° | 161.0° |
| C10 | N09 | C04 | N03 | 98.3° | 79.9° |
| N09 | C10 | H1 | H2 | 122.7° | 121.3° |
| N09 | C10 | C11 | H9 | 145.1° | 117.7° |
| N09 | C10 | C11 | H10 | 92.9° | 120.1° |
| C19 | C18 | O17 | C16 | 179.0° | 180.0° |
| C18 | C19 | C20 | C21 | 176.9° | 179.4° |
| C18 | C19 | C20 | H3 | 3.0° | 0.3° |
| C18 | C19 | C24 | H6 | 3.1° | 0.8° |
| O17 | C18 | C19 | C20 | 8.2° | 0.6° |
| C18 | O17 | C16 | C06 | 158.1° | 180.0° |
| C18 | O17 | C16 | H11 | 38.5° | 60.0° |
| C18 | O17 | C16 | H12 | 82.3° | 60.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.3° |
| C19 | C20 | C21 | H3 | 180.0° | 179.7° |
| C19 | C20 | C21 | H4 | 179.9° | 179.7° |
| C20 | C19 | C24 | H6 | 179.8° | 179.7° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C22 | C21 | C20 | H3 | 179.9° | 180.0° |
| C21 | C22 | C23 | H13 | 179.9° | 179.7° |
| O13 | C12 | C04 | N09 | 154.9° | 154.6° |
| O13 | C12 | C04 | C05 | 78.9° | 81.4° |
| O13 | C12 | C04 | N03 | 40.9° | 35.2° |
| O13 | C12 | C11 | H9 | 81.0° | 101.9° |
| O13 | C12 | C11 | H10 | 40.9° | 20.5° |
| O13 | C12 | O14 | H20 | 60.3° | 61.8° |
| C12 | C04 | N09 | C08 | 159.1° | 139.1° |
| C12 | C04 | N09 | C05 | 129.4° | 122.6° |
| C12 | C04 | N09 | N03 | 117.4° | 118.3° |
| C12 | C04 | C05 | N03 | 124.6° | 119.3° |
| C12 | C04 | C05 | C06 | 120.0° | 110.9° |
| C12 | C04 | C05 | N26 | 112.6° | 130.6° |
| C12 | C04 | N03 | C02 | 126.7° | 121.3° |
| C12 | C04 | C05 | H7 | 1.9° | 13.2° |
| C04 | C12 | C11 | H9 | 157.3° | 139.9° |
| C04 | C12 | C11 | H10 | 80.7° | 97.8° |
| C12 | C04 | N03 | H15 | 53.2° | 58.7° |
| C04 | C12 | O13 | H19 | 63.7° | 174.7° |
| C04 | C12 | O14 | H20 | 65.9° | 174.7° |
| N15 | C08 | N09 | N07 | 179.4° | 180.0° |
| N15 | C08 | N09 | C04 | 164.9° | 173.4° |
| N15 | C08 | N07 | C06 | 150.5° | 151.2° |
| N15 | C08 | N07 | H16 | 29.5° | 28.8° |
| C08 | N09 | C04 | C05 | 29.7° | 16.6° |
| C08 | N09 | C04 | N03 | 83.5° | 102.6° |
| N09 | C08 | N07 | C06 | 28.9° | 28.8° |
| C08 | N09 | C10 | H1 | 58.8° | 87.8° |
| C08 | N09 | C10 | H2 | 63.1° | 33.5° |
| N09 | C08 | N07 | H16 | 151.1° | 151.3° |
| N09 | C08 | N15 | H17 | 179.5° | 180.0° |
| C04 | N09 | C08 | N07 | 15.7° | 6.6° |
| N09 | C04 | C05 | N03 | 116.1° | 122.5° |
| N09 | C04 | C05 | C06 | 0.7° | 7.3° |
| N09 | C04 | C05 | N26 | 128.1° | 111.3° |
| N09 | C04 | N03 | C02 | 123.7° | 123.8° |
| C04 | N09 | C10 | H1 | 123.1° | 94.7° |
| C04 | N09 | C10 | H2 | 115.0° | 144.0° |
| N09 | C04 | C05 | H7 | 117.3° | 131.4° |
| N09 | C04 | N03 | H15 | 56.3° | 56.1° |
| O17 | C16 | C06 | H11 | 119.6° | 120.0° |
| O17 | C16 | C06 | H12 | 119.6° | 119.9° |
| O17 | C16 | C06 | N07 | 179.3° | 62.0° |
| O17 | C16 | C06 | C05 | 58.8° | 175.0° |
| O17 | C16 | C06 | H8 | 59.5° | 56.4° |
| O17 | C16 | H11 | H12 | 121.2° | 119.9° |
| C16 | C06 | N07 | C08 | 62.3° | 69.4° |
| C16 | C06 | C05 | C04 | 81.5° | 82.7° |
| C16 | C06 | N07 | C05 | 117.9° | 120.7° |
| C16 | C06 | N07 | H8 | 120.8° | 118.5° |
| C16 | C06 | C05 | H8 | 118.6° | 118.5° |
| C16 | C06 | C05 | N26 | 160.4° | 161.9° |
| C16 | C06 | C05 | H7 | 36.5° | 41.3° |
| C06 | C16 | H11 | H12 | 121.2° | 120.0° |
| C16 | C06 | N07 | H16 | 117.7° | 110.5° |
| C20 | C21 | C22 | H5 | 180.0° | 180.0° |
| C08 | N07 | C06 | H16 | 180.0° | 180.0° |
| C08 | N07 | C06 | C05 | 55.6° | 51.3° |
| C08 | N07 | C06 | H8 | 176.9° | 172.1° |
| N07 | C08 | N15 | H17 | 0.0° | 0.0° |
| C04 | C05 | C06 | N07 | 38.0° | 38.0° |
| C04 | C05 | C06 | N26 | 118.1° | 115.4° |
| C04 | C05 | C06 | H7 | 118.0° | 124.0° |
| C04 | C05 | N26 | H7 | 113.7° | 117.3° |
| C05 | C04 | N03 | C02 | 2.6° | 0.6° |
| C04 | C05 | N26 | C02 | 18.3° | 18.3° |
| C04 | C05 | C06 | H8 | 159.9° | 158.8° |
| C05 | C04 | N03 | H15 | 177.4° | 179.5° |
| C04 | C05 | N26 | H18 | 161.6° | 161.8° |
| N03 | C04 | C05 | C06 | 115.4° | 129.8° |
| N03 | C04 | C05 | N26 | 12.0° | 11.3° |
| C04 | N03 | C02 | H15 | 180.0° | 180.0° |
| C04 | N03 | C02 | N26 | 9.2° | 11.7° |
| C04 | N03 | C02 | N01 | 171.4° | 168.3° |
| N03 | C04 | C05 | H7 | 126.6° | 106.1° |
| N07 | C06 | C05 | H8 | 121.9° | 120.8° |
| N07 | C06 | C05 | N26 | 80.1° | 77.5° |
| N07 | C06 | C05 | H7 | 156.0° | 161.9° |
| N07 | C06 | C16 | H11 | 59.7° | 58.0° |
| N07 | C06 | C16 | H12 | 61.1° | 178.0° |
| C06 | C05 | N26 | H7 | 123.3° | 120.7° |
| C06 | C05 | N26 | C02 | 104.6° | 140.3° |
| C05 | C06 | C16 | H11 | 60.8° | 65.0° |
| C05 | C06 | C16 | H12 | 178.4° | 55.1° |
| C05 | C06 | N07 | H16 | 124.4° | 128.8° |
| C06 | C05 | N26 | H18 | 75.4° | 39.8° |
| C05 | N26 | C02 | N03 | 18.1° | 19.3° |
| C05 | N26 | C02 | H18 | 180.0° | 179.9° |
| C05 | N26 | C02 | N01 | 162.5° | 160.7° |
| N26 | C05 | C06 | H8 | 41.8° | 43.3° |
| N03 | C02 | N26 | N01 | 179.4° | 180.0° |
| N03 | C02 | N01 | H14 | 179.3° | 180.0° |
| N03 | C02 | N26 | H18 | 161.9° | 160.8° |
| C02 | N26 | C05 | H7 | 132.0° | 99.0° |
| N26 | C02 | N01 | H14 | 0.0° | 0.1° |
| N26 | C02 | N03 | H15 | 170.8° | 168.3° |
| N01 | C02 | N03 | H15 | 8.6° | 11.7° |
| N01 | C02 | N26 | H18 | 17.5° | 19.3° |
| H1 | C10 | C11 | H9 | 95.9° | 122.9° |
| H1 | C10 | C11 | H10 | 26.1° | 0.7° |
| H2 | C10 | C11 | H9 | 26.0° | 1.7° |
| H2 | C10 | C11 | H10 | 148.0° | 120.5° |
| H3 | C20 | C21 | H4 | 0.1° | 0.0° |
| H4 | C21 | C22 | H5 | 0.0° | 0.0° |
| H5 | C22 | C23 | H13 | 0.1° | 0.2° |
| H6 | C24 | C23 | H13 | 0.2° | 0.8° |
| H7 | C05 | C06 | H8 | 82.1° | 77.2° |
| H7 | C05 | N26 | H18 | 47.9° | 80.9° |
| H8 | C06 | C16 | H11 | 179.1° | 176.5° |
| H8 | C06 | C16 | H12 | 60.0° | 63.5° |
| H8 | C06 | N07 | H16 | 3.1° | 7.9° |
