0WT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
| N23 | C22 | sing | 1.32Å | 1.35Å | Aromatic |
| C24 | N25 | sing | 1.32Å | 1.34Å | Aromatic |
| N25 | C26 | doub | 1.32Å | 1.35Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | O20 | sing | 1.36Å | 1.37Å | |
| N19 | C18 | sing | 1.47Å | 1.46Å | |
| O20 | C8 | sing | 1.36Å | 1.36Å | |
| C18 | C16 | sing | 1.53Å | 1.52Å | |
| C18 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C16 | C15 | sing | 1.54Å | 1.52Å | |
| C8 | N7 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.35Å | Aromatic |
| N7 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | N13 | sing | 1.49Å | 1.46Å | |
| N9 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.54Å | 1.53Å | |
| C6 | N13 | sing | 1.38Å | 1.40Å | |
| C6 | C3 | doub | 1.40Å | 1.50Å | Aromatic |
| N13 | C14 | sing | 1.49Å | 1.46Å | |
| C2 | C3 | sing | 1.41Å | 1.49Å | Aromatic |
| C2 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.47Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.47Å | Aromatic |
| C4 | CL1 | sing | 1.74Å | 1.83Å | |
| C5 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| N19 | H11 | sing | 1.01Å | 1.00Å | |
| N19 | H12 | sing | 1.01Å | 1.00Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N23 | C22 | 120.0° | 120.9° |
| N23 | C24 | N25 | 122.0° | 121.9° |
| N23 | C24 | H18 | 119.0° | 119.0° |
| N23 | C22 | C21 | 119.1° | 119.0° |
| N23 | C22 | H19 | 120.5° | 120.5° |
| C24 | N25 | C26 | 120.6° | 120.9° |
| N25 | C24 | H18 | 119.0° | 119.1° |
| N25 | C26 | C21 | 118.7° | 119.0° |
| N25 | C26 | H17 | 120.7° | 120.5° |
| C22 | C21 | C26 | 119.6° | 118.3° |
| C22 | C21 | O20 | 121.3° | 120.8° |
| C21 | C22 | H19 | 120.4° | 120.5° |
| C26 | C21 | O20 | 119.1° | 120.8° |
| C21 | C26 | H17 | 120.6° | 120.5° |
| C21 | O20 | C8 | 123.0° | 118.0° |
| N19 | C18 | C16 | 109.4° | 117.5° |
| N19 | C18 | C15 | 110.0° | 117.4° |
| N19 | C18 | H10 | 121.7° | 115.5° |
| C18 | N19 | H11 | 109.5° | 111.0° |
| C18 | N19 | H12 | 109.5° | 111.1° |
| O20 | C8 | N7 | 119.8° | 118.7° |
| O20 | C8 | N9 | 117.2° | 118.7° |
| C16 | C18 | C15 | 59.9° | 60.5° |
| C18 | C16 | C17 | 112.6° | 118.1° |
| C18 | C16 | C15 | 60.1° | 59.8° |
| C18 | C16 | H9 | 120.5° | 120.2° |
| C16 | C18 | H10 | 120.1° | 117.5° |
| C18 | C15 | C16 | 60.0° | 59.7° |
| C18 | C15 | C14 | 113.3° | 118.1° |
| C15 | C18 | H10 | 120.1° | 117.4° |
| C18 | C15 | H14 | 120.2° | 119.5° |
| C17 | C16 | C15 | 107.9° | 105.1° |
| C16 | C17 | N13 | 102.1° | 104.6° |
| C16 | C17 | H7 | 111.3° | 110.4° |
| C16 | C17 | H8 | 111.3° | 110.6° |
| C17 | C16 | H9 | 120.4° | 117.6° |
| C16 | C15 | C14 | 108.0° | 105.0° |
| C15 | C16 | H9 | 120.5° | 121.8° |
| C16 | C15 | H14 | 120.3° | 121.8° |
| N7 | C8 | N9 | 123.1° | 122.6° |
| C8 | N7 | C6 | 123.4° | 120.9° |
| C8 | N9 | C2 | 121.5° | 120.6° |
| N7 | C6 | N13 | 116.5° | 120.8° |
| N7 | C6 | C3 | 115.8° | 118.4° |
| C17 | N13 | C6 | 120.9° | 111.0° |
| C17 | N13 | C14 | 115.4° | 104.2° |
| N13 | C17 | H7 | 111.3° | 110.4° |
| N13 | C17 | H8 | 111.3° | 110.4° |
| N9 | C2 | C3 | 117.8° | 118.6° |
| N9 | C2 | N1 | 130.7° | 134.2° |
| C15 | C14 | N13 | 102.0° | 104.6° |
| C14 | C15 | H14 | 120.2° | 118.2° |
| C15 | C14 | H15 | 111.3° | 110.4° |
| C15 | C14 | H16 | 111.3° | 110.4° |
| N13 | C6 | C3 | 127.6° | 120.8° |
| C6 | N13 | C14 | 123.2° | 111.0° |
| C6 | C3 | C2 | 118.3° | 118.8° |
| C6 | C3 | C4 | 142.2° | 135.0° |
| N13 | C14 | H15 | 111.3° | 110.4° |
| N13 | C14 | H16 | 111.3° | 110.4° |
| C3 | C2 | N1 | 111.5° | 107.2° |
| C2 | C3 | C4 | 99.5° | 106.2° |
| C2 | N1 | C5 | 112.8° | 110.0° |
| C2 | N1 | H6 | 123.6° | 125.0° |
| C3 | C4 | C5 | 111.4° | 106.8° |
| C3 | C4 | CL1 | 127.2° | 126.6° |
| N1 | C5 | C4 | 104.9° | 109.8° |
| N1 | C5 | C10 | 128.2° | 125.1° |
| C5 | N1 | H6 | 123.6° | 125.0° |
| C5 | C4 | CL1 | 121.3° | 126.6° |
| C4 | C5 | C10 | 126.9° | 125.2° |
| C5 | C10 | C11 | 111.8° | 109.4° |
| C5 | C10 | H1 | 108.9° | 109.5° |
| C5 | C10 | H2 | 108.9° | 109.5° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.4° |
| C10 | C11 | H4 | 109.4° | 109.5° |
| C10 | C11 | H5 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H5 | 109.5° | 109.4° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 110.3° |
| H11 | N19 | H12 | 109.5° | 111.0° |
| H15 | C14 | H16 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C24 | N25 | H18 | 180.0° | 179.9° |
| N23 | C24 | N25 | C26 | 0.1° | 0.1° |
| C24 | N23 | C22 | C21 | 0.2° | 0.6° |
| C24 | N23 | C22 | H19 | 179.8° | 180.0° |
| C22 | N23 | C24 | N25 | 0.3° | 0.4° |
| N23 | C22 | C21 | H19 | 180.0° | 179.4° |
| N23 | C22 | C21 | C26 | 1.0° | 0.5° |
| N23 | C22 | C21 | O20 | 179.2° | 179.7° |
| C22 | N23 | C24 | H18 | 179.7° | 179.7° |
| C24 | N25 | C26 | C21 | 0.7° | 0.0° |
| C24 | N25 | C26 | H17 | 179.3° | 180.0° |
| N25 | C26 | C21 | C22 | 1.2° | 0.2° |
| N25 | C26 | C21 | H17 | 180.0° | 179.9° |
| N25 | C26 | C21 | O20 | 179.5° | 180.0° |
| C26 | N25 | C24 | H18 | 179.9° | 179.9° |
| C22 | C21 | C26 | O20 | 178.2° | 179.8° |
| C22 | C21 | O20 | C8 | 55.6° | 103.4° |
| C22 | C21 | C26 | H17 | 178.8° | 179.7° |
| C26 | C21 | O20 | C8 | 126.2° | 76.8° |
| C26 | C21 | C22 | H19 | 179.0° | 179.9° |
| C21 | O20 | C8 | N7 | 2.7° | 175.2° |
| C21 | O20 | C8 | N9 | 177.0° | 4.9° |
| O20 | C21 | C26 | H17 | 0.6° | 0.1° |
| O20 | C21 | C22 | H19 | 0.8° | 0.2° |
| N19 | C18 | C16 | C15 | 102.4° | 107.6° |
| N19 | C18 | C16 | H10 | 148.1° | 144.8° |
| N19 | C18 | C15 | H10 | 149.0° | 144.7° |
| N19 | C18 | C16 | C17 | 159.3° | 160.7° |
| N19 | C18 | C15 | C14 | 160.6° | 160.7° |
| N19 | C18 | C16 | H9 | 7.5° | 3.9° |
| C18 | N19 | H11 | H12 | 120.0° | 124.1° |
| N19 | C18 | C15 | H14 | 8.3° | 4.1° |
| O20 | C8 | N7 | N9 | 179.8° | 180.0° |
| O20 | C8 | N7 | C6 | 179.6° | 180.0° |
| O20 | C8 | N9 | C2 | 179.3° | 179.6° |
| C16 | C18 | C15 | H10 | 109.6° | 107.7° |
| C18 | C16 | C17 | C15 | 64.4° | 63.4° |
| C18 | C16 | C17 | H9 | 151.8° | 157.4° |
| C18 | C16 | C15 | H9 | 109.9° | 108.9° |
| C18 | C16 | C17 | N13 | 52.8° | 87.3° |
| C16 | C18 | C15 | C14 | 98.0° | 91.6° |
| C18 | C16 | C17 | H7 | 66.0° | 154.0° |
| C18 | C16 | C17 | H8 | 171.6° | 31.6° |
| C16 | C18 | N19 | H11 | 180.0° | 180.0° |
| C16 | C18 | N19 | H12 | 60.0° | 56.0° |
| C16 | C18 | C15 | H14 | 109.7° | 111.8° |
| C18 | C15 | C14 | H14 | 152.3° | 156.9° |
| C18 | C15 | C14 | N13 | 51.5° | 87.2° |
| C15 | C18 | N19 | H11 | 116.0° | 110.8° |
| C15 | C18 | N19 | H12 | 4.0° | 13.2° |
| C18 | C15 | C14 | H15 | 170.3° | 31.6° |
| C18 | C15 | C14 | H16 | 67.3° | 154.0° |
| C17 | C16 | C15 | H9 | 143.8° | 137.0° |
| C16 | C17 | N13 | H7 | 118.8° | 118.8° |
| C16 | C17 | N13 | H8 | 118.8° | 119.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.0° |
| C16 | C17 | N13 | C6 | 149.9° | 159.0° |
| C16 | C17 | N13 | C14 | 21.9° | 39.5° |
| C16 | C17 | H7 | H8 | 123.4° | 122.5° |
| C17 | C16 | C18 | H10 | 11.2° | 15.9° |
| C17 | C16 | C15 | H14 | 144.1° | 137.9° |
| C15 | C16 | C17 | N13 | 11.6° | 23.9° |
| C16 | C15 | C14 | H14 | 143.3° | 139.7° |
| C16 | C15 | C14 | N13 | 12.8° | 23.9° |
| C15 | C16 | C17 | H7 | 130.4° | 142.6° |
| C15 | C16 | C17 | H8 | 107.3° | 95.0° |
| C16 | C15 | C14 | H15 | 106.0° | 94.9° |
| C16 | C15 | C14 | H16 | 131.6° | 142.7° |
| N7 | C8 | N9 | C2 | 0.5° | 0.5° |
| C8 | N7 | C6 | N13 | 177.8° | 179.9° |
| C8 | N7 | C6 | C3 | 0.0° | 0.0° |
| N9 | C8 | N7 | C6 | 0.2° | 0.0° |
| C8 | N9 | C2 | C3 | 0.5° | 0.9° |
| C8 | N9 | C2 | N1 | 179.7° | 179.6° |
| N7 | C6 | N13 | C17 | 9.4° | 115.4° |
| N7 | C6 | N13 | C3 | 177.5° | 180.0° |
| N7 | C6 | N13 | C14 | 161.7° | 0.0° |
| N7 | C6 | C3 | C2 | 0.1° | 0.4° |
| N7 | C6 | C3 | C4 | 179.4° | 179.9° |
| C17 | N13 | C14 | C15 | 22.3° | 39.5° |
| C17 | N13 | C6 | C14 | 171.1° | 115.4° |
| C17 | N13 | C6 | C3 | 173.2° | 64.6° |
| N13 | C17 | H7 | H8 | 123.4° | 122.3° |
| N13 | C17 | C16 | H9 | 155.4° | 115.3° |
| C17 | N13 | C14 | H15 | 96.5° | 79.3° |
| C17 | N13 | C14 | H16 | 141.1° | 158.3° |
| N9 | C2 | C3 | C6 | 0.4° | 0.8° |
| N9 | C2 | C3 | N1 | 179.8° | 179.0° |
| N9 | C2 | C3 | C4 | 180.0° | 179.4° |
| N9 | C2 | N1 | C5 | 179.7° | 179.1° |
| N9 | C2 | N1 | H6 | 0.3° | 1.0° |
| C15 | C14 | N13 | C6 | 149.2° | 159.0° |
| C15 | C14 | N13 | H15 | 118.8° | 118.8° |
| C15 | C14 | N13 | H16 | 118.8° | 118.8° |
| C14 | C15 | C16 | H9 | 143.0° | 137.0° |
| C14 | C15 | C18 | H10 | 11.6° | 16.0° |
| C15 | C14 | H15 | H16 | 123.5° | 122.4° |
| N13 | C6 | C3 | C2 | 177.6° | 179.6° |
| N13 | C6 | C3 | C4 | 3.1° | 0.1° |
| C6 | N13 | C17 | H7 | 31.1° | 82.2° |
| C6 | N13 | C17 | H8 | 91.3° | 40.1° |
| C6 | N13 | C14 | H15 | 92.0° | 40.3° |
| C6 | N13 | C14 | H16 | 30.4° | 82.2° |
| C3 | C6 | N13 | C14 | 15.8° | 180.0° |
| C6 | C3 | C2 | C4 | 179.6° | 179.8° |
| C6 | C3 | C2 | N1 | 179.8° | 179.8° |
| C6 | C3 | C4 | C5 | 179.3° | 179.9° |
| C6 | C3 | C4 | CL1 | 1.6° | 0.2° |
| C14 | N13 | C17 | H7 | 140.7° | 158.2° |
| C14 | N13 | C17 | H8 | 96.9° | 79.5° |
| N13 | C14 | C15 | H14 | 156.2° | 115.9° |
| N13 | C14 | H15 | H16 | 123.5° | 122.4° |
| C3 | C2 | N1 | C5 | 0.5° | 0.3° |
| C2 | C3 | C4 | C5 | 0.1° | 0.4° |
| C2 | C3 | C4 | CL1 | 177.7° | 179.9° |
| C3 | C2 | N1 | H6 | 179.5° | 179.8° |
| N1 | C2 | C3 | C4 | 0.2° | 0.4° |
| C2 | N1 | C5 | H6 | 180.0° | 179.9° |
| C2 | N1 | C5 | C4 | 0.5° | 0.0° |
| C2 | N1 | C5 | C10 | 179.9° | 180.0° |
| C3 | C4 | C5 | N1 | 0.4° | 0.2° |
| C3 | C4 | C5 | CL1 | 177.8° | 179.7° |
| C3 | C4 | C5 | C10 | 180.0° | 179.8° |
| N1 | C5 | C4 | C10 | 179.6° | 180.0° |
| N1 | C5 | C4 | CL1 | 178.2° | 180.0° |
| N1 | C5 | C10 | C11 | 36.1° | 95.0° |
| N1 | C5 | C10 | H1 | 156.4° | 25.0° |
| N1 | C5 | C10 | H2 | 84.3° | 145.1° |
| C4 | C5 | C10 | C11 | 144.5° | 85.0° |
| C4 | C5 | C10 | H1 | 24.1° | 155.0° |
| C4 | C5 | C10 | H2 | 95.2° | 34.9° |
| C4 | C5 | N1 | H6 | 179.5° | 179.9° |
| CL1 | C4 | C5 | C10 | 2.2° | 0.0° |
| C5 | C10 | C11 | H1 | 120.4° | 120.0° |
| C5 | C10 | C11 | H2 | 120.4° | 120.0° |
| C5 | C10 | H1 | H2 | 118.9° | 120.0° |
| C5 | C10 | C11 | H3 | 180.0° | 60.0° |
| C5 | C10 | C11 | H4 | 60.0° | 60.0° |
| C5 | C10 | C11 | H5 | 60.0° | 180.0° |
| C10 | C5 | N1 | H6 | 0.1° | 0.1° |
| C11 | C10 | H1 | H2 | 118.9° | 120.0° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H5 | 120.0° | 120.0° |
| C10 | C11 | H4 | H5 | 120.0° | 120.0° |
| H1 | C10 | C11 | H3 | 59.7° | 180.0° |
| H1 | C10 | C11 | H4 | 179.7° | 60.0° |
| H1 | C10 | C11 | H5 | 60.4° | 60.1° |
| H2 | C10 | C11 | H3 | 59.6° | 59.9° |
| H2 | C10 | C11 | H4 | 60.4° | 180.0° |
| H2 | C10 | C11 | H5 | 179.6° | 60.0° |
| H3 | C11 | H4 | H5 | 120.0° | 120.0° |
| H7 | C17 | C16 | H9 | 85.8° | 3.5° |
| H8 | C17 | C16 | H9 | 36.6° | 125.9° |
| H9 | C16 | C18 | H10 | 140.6° | 140.9° |
| H9 | C16 | C15 | H14 | 0.3° | 0.9° |
| H10 | C18 | N19 | H11 | 32.4° | 34.5° |
| H10 | C18 | N19 | H12 | 152.5° | 158.6° |
| H10 | C18 | C15 | H14 | 140.7° | 140.6° |
| H14 | C15 | C14 | H15 | 37.3° | 125.4° |
| H14 | C15 | C14 | H16 | 85.0° | 2.9° |
