57X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C2 | doub | 1.22Å | 1.21Å | |
| C1 | C2 | sing | 1.41Å | 1.42Å | |
| C1 | C6 | doub | 1.36Å | 1.39Å | |
| C2 | N3 | sing | 1.35Å | 1.44Å | |
| C6 | C5 | sing | 1.41Å | 1.44Å | |
| N3 | C21 | sing | 1.47Å | 1.45Å | |
| N3 | C4 | sing | 1.37Å | 1.33Å | |
| C22 | C21 | sing | 1.53Å | 1.47Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.46Å | Aromatic |
| C14 | N13 | sing | 1.31Å | 1.39Å | Aromatic |
| C14 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| C4 | N7 | sing | 1.36Å | 1.36Å | Aromatic |
| N13 | C12 | doub | 1.30Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.49Å | |
| C10 | S11 | sing | 1.76Å | 1.68Å | Aromatic |
| C9 | N8 | doub | 1.31Å | 1.35Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.51Å | |
| C12 | S11 | sing | 1.76Å | 1.77Å | Aromatic |
| N7 | N8 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.35Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| N17 | C18 | sing | 1.32Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C2 | C1 | 120.2° | 119.6° |
| O24 | C2 | N3 | 120.0° | 119.5° |
| C2 | C1 | C6 | 120.0° | 119.9° |
| C1 | C2 | N3 | 119.8° | 120.9° |
| C2 | C1 | H1 | 120.0° | 120.1° |
| C1 | C6 | C5 | 120.2° | 119.1° |
| C6 | C1 | H1 | 120.0° | 120.1° |
| C1 | C6 | H2 | 119.9° | 120.4° |
| C2 | N3 | C21 | 120.1° | 119.7° |
| C2 | N3 | C4 | 120.2° | 120.6° |
| C6 | C5 | C4 | 117.7° | 119.8° |
| C6 | C5 | C9 | 138.3° | 133.7° |
| C5 | C6 | H2 | 119.9° | 120.5° |
| C21 | N3 | C4 | 119.6° | 119.7° |
| N3 | C21 | C22 | 108.6° | 109.4° |
| N3 | C21 | H4 | 109.7° | 109.4° |
| N3 | C21 | H5 | 109.7° | 109.4° |
| N3 | C4 | C5 | 122.2° | 119.7° |
| N3 | C4 | N7 | 131.0° | 133.0° |
| C21 | C22 | C23 | 113.4° | 109.5° |
| C22 | C21 | H4 | 109.7° | 109.5° |
| C22 | C21 | H5 | 109.7° | 109.5° |
| C21 | C22 | H6 | 108.5° | 109.5° |
| C21 | C22 | H7 | 108.5° | 109.5° |
| C23 | C22 | H6 | 108.5° | 109.4° |
| C23 | C22 | H7 | 108.5° | 109.4° |
| C22 | C23 | H8 | 109.5° | 109.5° |
| C22 | C23 | H9 | 109.5° | 109.5° |
| C22 | C23 | H10 | 109.5° | 109.4° |
| C4 | C5 | C9 | 103.8° | 106.5° |
| C5 | C4 | N7 | 106.8° | 107.3° |
| C5 | C9 | C10 | 125.8° | 126.4° |
| C5 | C9 | N8 | 110.3° | 107.1° |
| N13 | C14 | C10 | 111.8° | 115.5° |
| C14 | N13 | C12 | 111.7° | 117.2° |
| N13 | C14 | H3 | 124.1° | 122.3° |
| C14 | C10 | C9 | 126.0° | 125.9° |
| C14 | C10 | S11 | 115.0° | 108.1° |
| C10 | C14 | H3 | 124.1° | 122.2° |
| C4 | N7 | N8 | 112.4° | 109.6° |
| C4 | N7 | H11 | 123.8° | 125.2° |
| N13 | C12 | C15 | 126.1° | 125.4° |
| N13 | C12 | S11 | 112.6° | 109.3° |
| C9 | C10 | S11 | 118.9° | 126.0° |
| C10 | C9 | N8 | 123.9° | 126.5° |
| C10 | S11 | C12 | 88.8° | 89.9° |
| C9 | N8 | N7 | 106.7° | 109.6° |
| C15 | C12 | S11 | 121.0° | 125.4° |
| C12 | C15 | C20 | 119.5° | 120.5° |
| C12 | C15 | C16 | 120.5° | 120.6° |
| N8 | N7 | H11 | 123.8° | 125.2° |
| C20 | C15 | C16 | 119.5° | 118.9° |
| C15 | C20 | C19 | 117.7° | 118.2° |
| C15 | C20 | H12 | 121.1° | 120.9° |
| C15 | C16 | N17 | 126.3° | 120.6° |
| C15 | C16 | H15 | 116.9° | 119.7° |
| C20 | C19 | C18 | 118.3° | 119.3° |
| C19 | C20 | H12 | 121.1° | 120.9° |
| C20 | C19 | H13 | 120.8° | 120.3° |
| C16 | N17 | C18 | 115.1° | 121.9° |
| N17 | C16 | H15 | 116.9° | 119.7° |
| C19 | C18 | N17 | 122.7° | 121.1° |
| C18 | C19 | H13 | 120.8° | 120.4° |
| C19 | C18 | H14 | 118.7° | 119.4° |
| N17 | C18 | H14 | 118.7° | 119.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.4° | 109.5° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H8 | C23 | H10 | 109.4° | 109.5° |
| H9 | C23 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C2 | C1 | N3 | 178.9° | 180.0° |
| O24 | C2 | C1 | C6 | 179.0° | 180.0° |
| O24 | C2 | N3 | C21 | 3.2° | 0.0° |
| O24 | C2 | N3 | C4 | 179.0° | 180.0° |
| O24 | C2 | C1 | H1 | 1.0° | 0.3° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 1.1° | 0.0° |
| C1 | C2 | N3 | C21 | 175.7° | 180.0° |
| C1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | H2 | 178.9° | 179.9° |
| C6 | C1 | C2 | N3 | 0.0° | 0.0° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 2.1° | 0.0° |
| C1 | C6 | C5 | C9 | 176.5° | 180.0° |
| C2 | N3 | C21 | C4 | 175.8° | 180.0° |
| C2 | N3 | C21 | C22 | 104.5° | 90.0° |
| C2 | N3 | C4 | C5 | 1.2° | 0.0° |
| C2 | N3 | C4 | N7 | 178.0° | 180.0° |
| N3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C2 | N3 | C21 | H4 | 15.3° | 150.0° |
| C2 | N3 | C21 | H5 | 135.6° | 30.0° |
| C6 | C5 | C4 | N3 | 2.2° | 0.0° |
| C6 | C5 | C4 | C9 | 176.2° | 180.0° |
| C6 | C5 | C4 | N7 | 177.2° | 180.0° |
| C6 | C5 | C9 | C10 | 2.3° | 0.0° |
| C6 | C5 | C9 | N8 | 176.4° | 180.0° |
| C5 | C6 | C1 | H1 | 178.9° | 179.8° |
| N3 | C21 | C22 | H4 | 119.8° | 120.0° |
| N3 | C21 | C22 | H5 | 119.9° | 119.9° |
| N3 | C21 | C22 | C23 | 179.5° | 180.0° |
| C21 | N3 | C4 | C5 | 174.6° | 180.0° |
| C21 | N3 | C4 | N7 | 6.1° | 0.0° |
| N3 | C21 | H4 | H5 | 120.4° | 120.0° |
| N3 | C21 | C22 | H6 | 60.0° | 60.0° |
| N3 | C21 | C22 | H7 | 58.9° | 60.0° |
| C4 | N3 | C21 | C22 | 79.6° | 90.1° |
| N3 | C4 | C5 | N7 | 179.4° | 180.0° |
| N3 | C4 | C5 | C9 | 178.4° | 180.0° |
| N3 | C4 | N7 | N8 | 179.1° | 180.0° |
| C4 | N3 | C21 | H4 | 160.5° | 30.0° |
| C4 | N3 | C21 | H5 | 40.2° | 150.0° |
| N3 | C4 | N7 | H11 | 0.9° | 0.0° |
| C21 | C22 | C23 | H6 | 120.6° | 120.0° |
| C21 | C22 | C23 | H7 | 120.6° | 120.0° |
| C22 | C21 | H4 | H5 | 120.4° | 120.0° |
| C21 | C22 | H6 | H7 | 118.3° | 120.1° |
| C21 | C22 | C23 | H8 | 180.0° | 60.0° |
| C21 | C22 | C23 | H9 | 60.0° | 180.0° |
| C21 | C22 | C23 | H10 | 60.0° | 60.0° |
| C23 | C22 | C21 | H4 | 59.6° | 60.0° |
| C23 | C22 | C21 | H5 | 60.7° | 60.0° |
| C23 | C22 | H6 | H7 | 118.2° | 120.0° |
| C22 | C23 | H8 | H9 | 120.0° | 120.0° |
| C22 | C23 | H8 | H10 | 120.0° | 120.0° |
| C22 | C23 | H9 | H10 | 120.0° | 120.0° |
| C4 | C5 | C9 | C10 | 177.2° | 180.0° |
| C4 | C5 | C9 | N8 | 1.5° | 0.0° |
| C5 | C4 | N7 | N8 | 0.2° | 0.0° |
| C4 | C5 | C6 | H2 | 177.9° | 180.0° |
| C5 | C4 | N7 | H11 | 179.8° | 180.0° |
| C5 | C9 | C10 | C14 | 22.4° | 145.3° |
| C9 | C5 | C4 | N7 | 1.0° | 0.0° |
| C5 | C9 | C10 | N8 | 178.6° | 179.9° |
| C5 | C9 | C10 | S11 | 160.6° | 35.0° |
| C5 | C9 | N8 | N7 | 1.4° | 0.1° |
| C9 | C5 | C6 | H2 | 3.5° | 0.1° |
| N13 | C14 | C10 | H3 | 180.0° | 180.0° |
| N13 | C14 | C10 | C9 | 177.8° | 180.0° |
| N13 | C14 | C10 | S11 | 0.7° | 0.2° |
| C14 | N13 | C12 | C15 | 177.4° | 180.0° |
| C14 | N13 | C12 | S11 | 3.7° | 0.2° |
| C10 | C14 | N13 | C12 | 2.9° | 0.0° |
| C14 | C10 | C9 | S11 | 177.0° | 179.7° |
| C14 | C10 | C9 | N8 | 159.0° | 34.7° |
| C14 | C10 | S11 | C12 | 1.1° | 0.3° |
| C4 | N7 | N8 | C9 | 0.8° | 0.0° |
| C4 | N7 | N8 | H11 | 180.0° | 180.0° |
| N13 | C12 | S11 | C10 | 2.8° | 0.3° |
| N13 | C12 | C15 | S11 | 173.2° | 179.7° |
| N13 | C12 | C15 | C20 | 32.4° | 0.3° |
| N13 | C12 | C15 | C16 | 155.7° | 179.4° |
| C12 | N13 | C14 | H3 | 177.1° | 180.0° |
| C9 | C10 | S11 | C12 | 176.2° | 180.0° |
| C10 | C9 | N8 | N7 | 177.3° | 180.0° |
| C9 | C10 | C14 | H3 | 2.2° | 0.1° |
| S11 | C10 | C9 | N8 | 18.0° | 145.0° |
| C10 | S11 | C12 | C15 | 176.9° | 180.0° |
| S11 | C10 | C14 | H3 | 179.3° | 179.8° |
| C9 | N8 | N7 | H11 | 179.2° | 180.0° |
| C12 | C15 | C20 | C16 | 171.9° | 179.7° |
| C12 | C15 | C20 | C19 | 178.0° | 180.0° |
| C12 | C15 | C16 | N17 | 179.5° | 179.8° |
| C12 | C15 | C20 | H12 | 2.0° | 0.0° |
| C12 | C15 | C16 | H15 | 0.5° | 0.0° |
| S11 | C12 | C15 | C20 | 154.4° | 180.0° |
| S11 | C12 | C15 | C16 | 17.5° | 0.3° |
| C15 | C20 | C19 | H12 | 180.0° | 180.0° |
| C20 | C15 | C16 | N17 | 8.7° | 0.5° |
| C15 | C20 | C19 | C18 | 1.3° | 0.0° |
| C15 | C20 | C19 | H13 | 178.7° | 180.0° |
| C20 | C15 | C16 | H15 | 171.3° | 179.7° |
| C16 | C15 | C20 | C19 | 6.1° | 0.2° |
| C15 | C16 | N17 | H15 | 180.0° | 179.8° |
| C15 | C16 | N17 | C18 | 5.4° | 0.5° |
| C16 | C15 | C20 | H12 | 173.9° | 179.8° |
| C20 | C19 | C18 | H13 | 180.0° | 180.0° |
| C20 | C19 | C18 | N17 | 1.8° | 0.0° |
| C20 | C19 | C18 | H14 | 178.2° | 180.0° |
| C16 | N17 | C18 | C19 | 0.0° | 0.3° |
| C16 | N17 | C18 | H14 | 180.0° | 179.7° |
| C19 | C18 | N17 | H14 | 180.0° | 180.0° |
| C18 | C19 | C20 | H12 | 178.7° | 180.0° |
| N17 | C18 | C19 | H13 | 178.2° | 180.0° |
| C18 | N17 | C16 | H15 | 174.6° | 179.7° |
| H1 | C1 | C6 | H2 | 1.1° | 0.3° |
| H4 | C21 | C22 | H6 | 179.8° | 180.0° |
| H4 | C21 | C22 | H7 | 61.0° | 59.9° |
| H5 | C21 | C22 | H6 | 59.9° | 59.9° |
| H5 | C21 | C22 | H7 | 178.7° | 180.0° |
| H6 | C22 | C23 | H8 | 59.4° | 60.0° |
| H6 | C22 | C23 | H9 | 179.5° | 60.0° |
| H6 | C22 | C23 | H10 | 60.6° | 180.0° |
| H7 | C22 | C23 | H8 | 59.4° | 180.0° |
| H7 | C22 | C23 | H9 | 60.6° | 60.0° |
| H7 | C22 | C23 | H10 | 179.4° | 60.0° |
| H8 | C23 | H9 | H10 | 120.0° | 120.0° |
| H12 | C20 | C19 | H13 | 1.3° | 0.0° |
| H13 | C19 | C18 | H14 | 1.8° | 0.0° |
