A1JMY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| C4 | N6 | sing | 1.35Å | 1.35Å | |
| N6 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | S9 | sing | 1.81Å | 1.81Å | |
| S9 | C10 | sing | 1.81Å | 1.81Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | O12 | sing | 1.44Å | 1.45Å | |
| O12 | C13 | sing | 1.44Å | 1.42Å | |
| C13 | C14 | sing | 1.55Å | 1.53Å | |
| C14 | O15 | sing | 1.43Å | 1.42Å | |
| C14 | C16 | sing | 1.55Å | 1.53Å | |
| C16 | O17 | sing | 1.43Å | 1.42Å | |
| C13 | N18 | sing | 1.46Å | 1.46Å | |
| N18 | C19 | sing | 1.36Å | 1.37Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.31Å | Aromatic |
| N20 | C21 | sing | 1.36Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | N23 | doub | 1.33Å | 1.35Å | Aromatic |
| N23 | C24 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | N25 | doub | 1.32Å | 1.34Å | Aromatic |
| N25 | C26 | sing | 1.33Å | 1.34Å | Aromatic |
| C22 | N27 | sing | 1.38Å | 1.34Å | |
| C16 | C11 | sing | 1.54Å | 1.53Å | |
| C26 | N18 | sing | 1.37Å | 1.38Å | Aromatic |
| C26 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N27 | H27A | sing | 0.97Å | 1.00Å | |
| N27 | H27B | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 111.8° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C1 | C2 | H2A | 108.9° | 109.4° |
| C1 | C2 | H2B | 108.9° | 109.4° |
| C2 | N3 | C4 | 121.7° | 120.0° |
| N3 | C2 | H2A | 108.9° | 109.5° |
| N3 | C2 | H2B | 108.9° | 109.5° |
| C2 | N3 | H3 | 119.1° | 120.0° |
| N3 | C4 | O5 | 122.5° | 120.0° |
| N3 | C4 | N6 | 115.1° | 120.0° |
| C4 | N3 | H3 | 119.2° | 120.0° |
| O5 | C4 | N6 | 122.5° | 120.0° |
| C4 | N6 | C7 | 122.2° | 120.0° |
| C4 | N6 | H6 | 118.9° | 120.0° |
| N6 | C7 | C8 | 112.0° | 109.5° |
| N6 | C7 | H7A | 108.8° | 109.5° |
| N6 | C7 | H7B | 108.8° | 109.4° |
| C7 | N6 | H6 | 118.9° | 120.0° |
| C7 | C8 | S9 | 113.0° | 109.5° |
| C8 | C7 | H7A | 108.8° | 109.5° |
| C8 | C7 | H7B | 108.8° | 109.5° |
| C7 | C8 | H8A | 108.6° | 109.5° |
| C7 | C8 | H8B | 108.6° | 109.5° |
| C8 | S9 | C10 | 102.5° | 103.0° |
| S9 | C8 | H8A | 108.6° | 109.5° |
| S9 | C8 | H8B | 108.6° | 109.5° |
| S9 | C10 | C11 | 113.9° | 109.5° |
| S9 | C10 | H10A | 108.3° | 109.5° |
| S9 | C10 | H10B | 108.3° | 109.5° |
| C10 | C11 | O12 | 109.9° | 109.9° |
| C10 | C11 | C16 | 115.6° | 109.9° |
| C11 | C10 | H10A | 108.4° | 109.5° |
| C11 | C10 | H10B | 108.4° | 109.5° |
| C10 | C11 | H11 | 108.1° | 109.9° |
| C11 | O12 | C13 | 110.0° | 106.9° |
| O12 | C11 | C16 | 106.1° | 107.3° |
| O12 | C11 | H11 | 109.0° | 109.8° |
| O12 | C13 | C14 | 106.2° | 103.5° |
| O12 | C13 | N18 | 108.1° | 110.6° |
| O12 | C13 | H13 | 110.0° | 110.8° |
| C13 | C14 | O15 | 110.9° | 110.9° |
| C13 | C14 | C16 | 101.1° | 102.1° |
| C14 | C13 | N18 | 114.4° | 110.6° |
| C14 | C13 | H13 | 108.5° | 110.6° |
| C13 | C14 | H14 | 110.4° | 110.9° |
| O15 | C14 | C16 | 111.6° | 110.9° |
| O15 | C14 | H14 | 112.0° | 110.7° |
| C14 | O15 | H15 | 109.5° | 114.1° |
| C14 | C16 | O17 | 111.8° | 110.5° |
| C14 | C16 | C11 | 102.6° | 104.2° |
| C16 | C14 | H14 | 110.4° | 110.9° |
| C14 | C16 | H16 | 109.8° | 110.5° |
| O17 | C16 | C11 | 111.2° | 110.5° |
| O17 | C16 | H16 | 111.3° | 110.5° |
| C16 | O17 | H17 | 109.5° | 114.0° |
| C13 | N18 | C19 | 127.2° | 126.3° |
| C13 | N18 | C26 | 127.0° | 126.3° |
| N18 | C13 | H13 | 109.4° | 110.6° |
| N18 | C19 | N20 | 114.1° | 110.0° |
| C19 | N18 | C26 | 105.8° | 107.4° |
| N18 | C19 | H19 | 123.0° | 125.0° |
| C19 | N20 | C21 | 103.6° | 109.4° |
| N20 | C19 | H19 | 122.9° | 125.0° |
| N20 | C21 | C22 | 132.4° | 134.6° |
| N20 | C21 | C26 | 110.9° | 107.1° |
| C21 | C22 | N23 | 117.7° | 118.4° |
| C21 | C22 | N27 | 123.7° | 120.8° |
| C22 | C21 | C26 | 116.7° | 118.2° |
| C22 | N23 | C24 | 118.8° | 121.2° |
| N23 | C22 | N27 | 118.6° | 120.7° |
| N23 | C24 | N25 | 128.7° | 122.5° |
| N23 | C24 | H24 | 115.6° | 118.8° |
| C24 | N25 | C26 | 111.2° | 120.7° |
| N25 | C24 | H24 | 115.7° | 118.8° |
| N25 | C26 | N18 | 127.5° | 134.9° |
| N25 | C26 | C21 | 126.9° | 119.0° |
| C22 | N27 | H27A | 109.5° | 120.0° |
| C22 | N27 | H27B | 109.5° | 120.1° |
| C16 | C11 | H11 | 107.9° | 110.0° |
| C11 | C16 | H16 | 109.7° | 110.5° |
| N18 | C26 | C21 | 105.6° | 106.0° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1C | 109.4° | 109.5° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H27A | N27 | H27B | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | H2A | 120.3° | 120.0° |
| C1 | C2 | N3 | H2B | 120.4° | 119.9° |
| C1 | C2 | N3 | C4 | 138.8° | 180.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C1 | C2 | H2A | H2B | 118.9° | 120.0° |
| C1 | C2 | N3 | H3 | 41.2° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 179.9° |
| C2 | N3 | C4 | O5 | 0.1° | 0.1° |
| C2 | N3 | C4 | N6 | 179.8° | 180.0° |
| N3 | C2 | C1 | H1A | 180.0° | 60.0° |
| N3 | C2 | C1 | H1B | 60.0° | 60.0° |
| N3 | C2 | C1 | H1C | 60.0° | 180.0° |
| N3 | C2 | H2A | H2B | 119.0° | 120.0° |
| N3 | C4 | O5 | N6 | 179.9° | 179.9° |
| N3 | C4 | N6 | C7 | 179.9° | 180.0° |
| C4 | N3 | C2 | H2A | 100.9° | 60.0° |
| C4 | N3 | C2 | H2B | 18.4° | 60.1° |
| N3 | C4 | N6 | H6 | 0.2° | 0.1° |
| O5 | C4 | N6 | C7 | 0.1° | 0.0° |
| O5 | C4 | N3 | H3 | 179.9° | 179.9° |
| O5 | C4 | N6 | H6 | 179.9° | 180.0° |
| C4 | N6 | C7 | H6 | 180.0° | 180.0° |
| C4 | N6 | C7 | C8 | 166.1° | 180.0° |
| N6 | C4 | N3 | H3 | 0.2° | 0.1° |
| C4 | N6 | C7 | H7A | 45.7° | 60.0° |
| C4 | N6 | C7 | H7B | 73.6° | 60.0° |
| N6 | C7 | C8 | H7A | 120.4° | 120.0° |
| N6 | C7 | C8 | H7B | 120.4° | 120.0° |
| N6 | C7 | C8 | S9 | 12.7° | 180.0° |
| N6 | C7 | H7A | H7B | 118.9° | 119.9° |
| N6 | C7 | C8 | H8A | 133.2° | 60.0° |
| N6 | C7 | C8 | H8B | 107.9° | 60.0° |
| C7 | C8 | S9 | H8A | 120.5° | 120.0° |
| C7 | C8 | S9 | H8B | 120.5° | 120.1° |
| C7 | C8 | S9 | C10 | 121.3° | 180.0° |
| C8 | C7 | H7A | H7B | 118.8° | 120.0° |
| C7 | C8 | H8A | H8B | 118.4° | 120.0° |
| C8 | C7 | N6 | H6 | 13.9° | 0.0° |
| C8 | S9 | C10 | C11 | 68.8° | 180.0° |
| S9 | C8 | C7 | H7A | 107.7° | 60.0° |
| S9 | C8 | C7 | H7B | 133.0° | 60.0° |
| S9 | C8 | H8A | H8B | 118.4° | 120.0° |
| C8 | S9 | C10 | H10A | 51.8° | 60.0° |
| C8 | S9 | C10 | H10B | 170.5° | 60.0° |
| S9 | C10 | C11 | H10A | 120.6° | 120.0° |
| S9 | C10 | C11 | H10B | 120.7° | 120.0° |
| S9 | C10 | C11 | O12 | 169.6° | 66.4° |
| S9 | C10 | C11 | C16 | 70.4° | 175.7° |
| C10 | S9 | C8 | H8A | 118.2° | 60.0° |
| C10 | S9 | C8 | H8B | 0.8° | 60.0° |
| S9 | C10 | H10A | H10B | 118.0° | 120.0° |
| S9 | C10 | C11 | H11 | 50.7° | 54.5° |
| C10 | C11 | O12 | C16 | 125.6° | 119.4° |
| C10 | C11 | O12 | H11 | 118.4° | 121.0° |
| C10 | C11 | O12 | C13 | 120.8° | 145.9° |
| C10 | C11 | C16 | C14 | 96.0° | 121.5° |
| C10 | C11 | C16 | O17 | 144.3° | 119.9° |
| C10 | C11 | C16 | H11 | 121.2° | 121.1° |
| C11 | C10 | H10A | H10B | 118.0° | 120.0° |
| C10 | C11 | C16 | H16 | 20.7° | 2.8° |
| C11 | O12 | C13 | C14 | 18.8° | 40.1° |
| O12 | C11 | C16 | C14 | 26.1° | 2.1° |
| O12 | C11 | C16 | O17 | 93.6° | 120.7° |
| C11 | O12 | C13 | N18 | 142.0° | 158.5° |
| O12 | C11 | C16 | H11 | 116.7° | 119.5° |
| O12 | C11 | C10 | H10A | 48.9° | 173.5° |
| O12 | C11 | C10 | H10B | 69.8° | 53.6° |
| C11 | O12 | C13 | H13 | 98.5° | 78.5° |
| O12 | C11 | C16 | H16 | 142.7° | 116.7° |
| O12 | C13 | C14 | N18 | 119.2° | 118.5° |
| O12 | C13 | C14 | H13 | 118.3° | 118.7° |
| O12 | C13 | C14 | O15 | 152.6° | 155.2° |
| O12 | C13 | C14 | C16 | 34.2° | 37.0° |
| O12 | C13 | N18 | H13 | 119.8° | 123.1° |
| O12 | C13 | N18 | C19 | 71.0° | 19.1° |
| C13 | O12 | C11 | C16 | 4.8° | 26.5° |
| O12 | C13 | N18 | C26 | 107.7° | 160.9° |
| C13 | O12 | C11 | H11 | 120.8° | 93.1° |
| O12 | C13 | C14 | H14 | 82.7° | 81.2° |
| C13 | C14 | O15 | C16 | 111.9° | 112.8° |
| C13 | C14 | O15 | H14 | 123.8° | 123.6° |
| C13 | C14 | C16 | H14 | 116.9° | 118.3° |
| C13 | C14 | C16 | O17 | 83.6° | 97.8° |
| C14 | C13 | N18 | H13 | 122.0° | 122.9° |
| C14 | C13 | N18 | C19 | 47.1° | 95.0° |
| C13 | C14 | C16 | C11 | 35.7° | 20.9° |
| C14 | C13 | N18 | C26 | 134.2° | 85.0° |
| C13 | C14 | C16 | H16 | 152.4° | 139.6° |
| C13 | C14 | O15 | H15 | 180.0° | 180.0° |
| O15 | C14 | C16 | H14 | 125.2° | 123.5° |
| O15 | C14 | C16 | O17 | 34.4° | 20.5° |
| O15 | C14 | C13 | N18 | 88.2° | 86.3° |
| O15 | C14 | C16 | C11 | 153.7° | 139.1° |
| O15 | C14 | C13 | H13 | 34.3° | 36.6° |
| O15 | C14 | C16 | H16 | 89.7° | 102.2° |
| C14 | C16 | O17 | C11 | 114.1° | 114.7° |
| C14 | C16 | O17 | H16 | 123.2° | 122.6° |
| C16 | C14 | C13 | N18 | 153.4° | 155.5° |
| C14 | C16 | C11 | H16 | 116.7° | 118.7° |
| C14 | C16 | C11 | H11 | 142.8° | 117.4° |
| C16 | C14 | C13 | H13 | 84.1° | 81.6° |
| C16 | C14 | O15 | H15 | 68.1° | 67.2° |
| C14 | C16 | O17 | H17 | 180.0° | 61.5° |
| O17 | C16 | C11 | H16 | 123.7° | 122.7° |
| O17 | C16 | C11 | H11 | 23.1° | 1.2° |
| O17 | C16 | C14 | H14 | 159.6° | 144.0° |
| C13 | N18 | C19 | C26 | 178.9° | 180.0° |
| C13 | N18 | C19 | N20 | 178.8° | 180.0° |
| C13 | N18 | C26 | N25 | 0.5° | 0.1° |
| C13 | N18 | C26 | C21 | 178.8° | 179.7° |
| N18 | C13 | C14 | H14 | 36.5° | 37.3° |
| C13 | N18 | C19 | H19 | 1.2° | 0.2° |
| N18 | C19 | N20 | H19 | 180.0° | 179.8° |
| N18 | C19 | N20 | C21 | 0.0° | 0.3° |
| C19 | N18 | C26 | N25 | 179.4° | 179.9° |
| C19 | N18 | C26 | C21 | 0.1° | 0.3° |
| C19 | N18 | C13 | H13 | 169.1° | 142.1° |
| C19 | N20 | C21 | C22 | 179.2° | 179.9° |
| N20 | C19 | N18 | C26 | 0.1° | 0.0° |
| C19 | N20 | C21 | C26 | 0.1° | 0.4° |
| N20 | C21 | C22 | C26 | 179.2° | 179.4° |
| N20 | C21 | C22 | N23 | 179.2° | 179.5° |
| N20 | C21 | C26 | N25 | 179.4° | 179.8° |
| N20 | C21 | C22 | N27 | 0.3° | 0.5° |
| N20 | C21 | C26 | N18 | 0.1° | 0.4° |
| C21 | N20 | C19 | H19 | 179.9° | 180.0° |
| C21 | C22 | N23 | N27 | 178.9° | 180.0° |
| C21 | C22 | N23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C26 | N25 | 0.0° | 0.3° |
| C22 | C21 | C26 | N18 | 179.2° | 180.0° |
| C21 | C22 | N27 | H27A | 178.8° | 0.0° |
| C21 | C22 | N27 | H27B | 58.9° | 179.9° |
| C22 | N23 | C24 | N25 | 0.1° | 0.2° |
| N23 | C22 | C21 | C26 | 0.0° | 0.0° |
| C22 | N23 | C24 | H24 | 179.9° | 179.8° |
| N23 | C22 | N27 | H27A | 0.0° | 180.0° |
| N23 | C22 | N27 | H27B | 120.0° | 0.1° |
| N23 | C24 | N25 | H24 | 180.0° | 179.6° |
| N23 | C24 | N25 | C26 | 0.1° | 0.5° |
| C24 | N23 | C22 | N27 | 178.8° | 180.0° |
| C24 | N25 | C26 | N18 | 179.0° | 179.9° |
| C24 | N25 | C26 | C21 | 0.1° | 0.5° |
| N25 | C26 | N18 | C21 | 179.3° | 179.6° |
| C26 | N25 | C24 | H24 | 179.9° | 179.9° |
| N27 | C22 | C21 | C26 | 178.8° | 180.0° |
| C22 | N27 | H27A | H27B | 120.0° | 179.9° |
| C16 | C11 | C10 | H10A | 168.9° | 55.7° |
| C16 | C11 | C10 | H10B | 50.2° | 64.3° |
| C11 | C16 | C14 | H14 | 81.1° | 97.4° |
| C11 | C16 | O17 | H17 | 65.9° | 176.2° |
| C26 | N18 | C13 | H13 | 12.2° | 37.8° |
| C26 | N18 | C19 | H19 | 179.9° | 179.7° |
| H1A | C1 | H1B | H1C | 120.0° | 120.0° |
| H1A | C1 | C2 | H2A | 59.6° | 60.0° |
| H1A | C1 | C2 | H2B | 59.6° | 180.0° |
| H1B | C1 | C2 | H2A | 60.4° | 180.0° |
| H1B | C1 | C2 | H2B | 179.6° | 60.0° |
| H1C | C1 | C2 | H2A | 179.6° | 60.0° |
| H1C | C1 | C2 | H2B | 60.3° | 60.0° |
| H2A | C2 | N3 | H3 | 79.1° | 119.9° |
| H2B | C2 | N3 | H3 | 161.6° | 120.0° |
| H7A | C7 | C8 | H8A | 12.8° | 60.0° |
| H7A | C7 | C8 | H8B | 131.7° | 180.0° |
| H7A | C7 | N6 | H6 | 134.3° | 120.0° |
| H7B | C7 | C8 | H8A | 106.4° | 180.0° |
| H7B | C7 | C8 | H8B | 12.5° | 60.0° |
| H7B | C7 | N6 | H6 | 106.5° | 120.0° |
| H10A | C10 | C11 | H11 | 70.0° | 65.5° |
| H10B | C10 | C11 | H11 | 171.3° | 174.5° |
| H11 | C11 | C16 | H16 | 100.5° | 123.9° |
| H13 | C13 | C14 | H14 | 159.0° | 160.1° |
| H14 | C14 | C16 | H16 | 35.5° | 21.3° |
| H14 | C14 | O15 | H15 | 56.2° | 56.4° |
| H16 | C16 | O17 | H17 | 56.8° | 61.1° |
