5XG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.39Å | 1.39Å | |
| C2 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C5 | sing | 1.47Å | 1.48Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C11 | sing | 1.48Å | 1.49Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.32Å | Aromatic |
| C11 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| N13 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| C19 | N18 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | N18 | sing | 1.39Å | 1.40Å | |
| C17 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| N18 | C28 | sing | 1.47Å | 1.48Å | |
| C22 | C21 | sing | 1.54Å | 1.55Å | |
| C22 | C23 | sing | 1.55Å | 1.55Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.74Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C21 | C27 | sing | 1.53Å | 1.52Å | |
| C21 | C25 | sing | 1.51Å | 1.50Å | |
| C23 | N24 | sing | 1.47Å | 1.47Å | |
| C25 | N24 | sing | 1.35Å | 1.35Å | |
| C25 | O26 | doub | 1.21Å | 1.22Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| N24 | H19 | sing | 0.97Å | 1.00Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 125.9° | 126.1° |
| N1 | C2 | C10 | 126.3° | 126.2° |
| C2 | N1 | H10 | 109.5° | 120.0° |
| C2 | N1 | H11 | 109.4° | 120.0° |
| N3 | C2 | C10 | 107.7° | 107.7° |
| C2 | N3 | N4 | 110.3° | 110.0° |
| C2 | N3 | H12 | 124.8° | 125.0° |
| C2 | C10 | C9 | 135.2° | 134.6° |
| C2 | C10 | C5 | 105.9° | 106.3° |
| N3 | N4 | C5 | 109.2° | 109.2° |
| N4 | N3 | H12 | 124.9° | 125.0° |
| C9 | C10 | C5 | 118.9° | 119.1° |
| C10 | C9 | C8 | 120.4° | 119.9° |
| C10 | C9 | H13 | 119.8° | 120.0° |
| C10 | C5 | N4 | 106.8° | 106.8° |
| C10 | C5 | C6 | 118.2° | 118.7° |
| C9 | C8 | C7 | 121.3° | 121.5° |
| C9 | C8 | H2 | 119.4° | 119.2° |
| C8 | C9 | H13 | 119.8° | 120.1° |
| N4 | C5 | C6 | 134.9° | 134.5° |
| C5 | C6 | C7 | 120.1° | 119.4° |
| C5 | C6 | H1 | 120.0° | 120.2° |
| C8 | C7 | C6 | 121.1° | 121.4° |
| C8 | C7 | C11 | 118.3° | 119.3° |
| C7 | C8 | H2 | 119.3° | 119.3° |
| C6 | C7 | C11 | 120.6° | 119.3° |
| C7 | C6 | H1 | 119.9° | 120.4° |
| C7 | C11 | C12 | 120.0° | 120.6° |
| C7 | C11 | C17 | 121.3° | 120.6° |
| C11 | C12 | N13 | 121.1° | 120.7° |
| C12 | C11 | C17 | 118.7° | 118.8° |
| C11 | C12 | H3 | 119.4° | 119.6° |
| C12 | N13 | C14 | 121.4° | 122.0° |
| N13 | C12 | H3 | 119.4° | 119.7° |
| C11 | C17 | N18 | 121.4° | 120.9° |
| C11 | C17 | C15 | 117.3° | 118.2° |
| N13 | C14 | C15 | 122.0° | 121.1° |
| N13 | C14 | H14 | 119.0° | 119.4° |
| N18 | C19 | C20 | 112.6° | 109.4° |
| C19 | N18 | C17 | 120.2° | 111.0° |
| C19 | N18 | C28 | 119.8° | 111.3° |
| N18 | C19 | H4 | 108.7° | 109.5° |
| N18 | C19 | H5 | 108.7° | 109.5° |
| C19 | C20 | C21 | 111.2° | 109.3° |
| C20 | C19 | H4 | 108.7° | 109.5° |
| C20 | C19 | H5 | 108.7° | 109.5° |
| C19 | C20 | H15 | 109.0° | 109.6° |
| C19 | C20 | H16 | 109.0° | 109.5° |
| N18 | C17 | C15 | 121.3° | 120.9° |
| C17 | N18 | C28 | 119.9° | 111.0° |
| C17 | C15 | C14 | 119.4° | 119.1° |
| C17 | C15 | CL1 | 122.7° | 120.4° |
| N18 | C28 | C27 | 112.0° | 109.5° |
| N18 | C28 | H20 | 108.8° | 109.5° |
| N18 | C28 | H21 | 108.8° | 109.5° |
| C21 | C22 | C23 | 101.2° | 101.6° |
| C22 | C21 | C20 | 112.3° | 110.0° |
| C22 | C21 | C27 | 112.2° | 110.0° |
| C22 | C21 | C25 | 104.8° | 104.7° |
| C21 | C22 | H17 | 111.5° | 111.0° |
| C21 | C22 | H18 | 111.5° | 111.0° |
| C22 | C23 | N24 | 105.5° | 105.5° |
| C22 | C23 | H6 | 110.5° | 110.3° |
| C22 | C23 | H7 | 110.5° | 110.3° |
| C23 | C22 | H17 | 111.5° | 111.0° |
| C23 | C22 | H18 | 111.5° | 111.0° |
| C20 | C21 | C27 | 110.6° | 110.5° |
| C20 | C21 | C25 | 108.2° | 110.7° |
| C21 | C20 | H15 | 109.0° | 109.5° |
| C21 | C20 | H16 | 109.0° | 109.5° |
| C14 | C15 | CL1 | 117.9° | 120.4° |
| C15 | C14 | H14 | 119.0° | 119.4° |
| C28 | C27 | C21 | 111.8° | 109.3° |
| C28 | C27 | H8 | 108.9° | 109.5° |
| C28 | C27 | H9 | 108.9° | 109.5° |
| C27 | C28 | H20 | 108.9° | 109.5° |
| C27 | C28 | H21 | 108.8° | 109.5° |
| C27 | C21 | C25 | 108.4° | 110.7° |
| C21 | C27 | H8 | 108.9° | 109.5° |
| C21 | C27 | H9 | 108.9° | 109.5° |
| C21 | C25 | N24 | 109.9° | 110.0° |
| C21 | C25 | O26 | 124.5° | 125.0° |
| C23 | N24 | C25 | 111.3° | 111.3° |
| N24 | C23 | H6 | 110.5° | 110.2° |
| N24 | C23 | H7 | 110.5° | 110.2° |
| C23 | N24 | H19 | 124.4° | 124.4° |
| N24 | C25 | O26 | 125.7° | 125.1° |
| C25 | N24 | H19 | 124.4° | 124.4° |
| H4 | C19 | H5 | 109.5° | 109.4° |
| H6 | C23 | H7 | 109.5° | 110.3° |
| H8 | C27 | H9 | 109.5° | 109.5° |
| H10 | N1 | H11 | 109.5° | 120.0° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 110.9° |
| H20 | C28 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C10 | 179.9° | 179.8° |
| N1 | C2 | N3 | N4 | 179.7° | 179.7° |
| N1 | C2 | C10 | C9 | 0.2° | 0.1° |
| N1 | C2 | C10 | C5 | 180.0° | 179.7° |
| C2 | N1 | H10 | H11 | 120.0° | 180.0° |
| N1 | C2 | N3 | H12 | 0.3° | 0.2° |
| C2 | N3 | N4 | H12 | 180.0° | 180.0° |
| N3 | C2 | C10 | C9 | 179.7° | 179.9° |
| N3 | C2 | C10 | C5 | 0.1° | 0.0° |
| C2 | N3 | N4 | C5 | 0.6° | 0.0° |
| N3 | C2 | N1 | H10 | 180.0° | 0.1° |
| N3 | C2 | N1 | H11 | 60.0° | 179.9° |
| C10 | C2 | N3 | N4 | 0.4° | 0.0° |
| C2 | C10 | C9 | C5 | 179.8° | 179.8° |
| C2 | C10 | C9 | C8 | 179.5° | 180.0° |
| C2 | C10 | C5 | N4 | 0.2° | 0.0° |
| C2 | C10 | C5 | C6 | 179.9° | 180.0° |
| C10 | C2 | N1 | H10 | 0.1° | 179.8° |
| C10 | C2 | N1 | H11 | 120.1° | 0.2° |
| C10 | C2 | N3 | H12 | 179.6° | 180.0° |
| C2 | C10 | C9 | H13 | 0.4° | 0.2° |
| N3 | N4 | C5 | C10 | 0.4° | 0.0° |
| N3 | N4 | C5 | C6 | 179.7° | 180.0° |
| C10 | C9 | C8 | H13 | 180.0° | 179.9° |
| C9 | C10 | C5 | N4 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 0.1° | 0.1° |
| C10 | C9 | C8 | C7 | 1.3° | 0.1° |
| C10 | C9 | C8 | H2 | 178.7° | 179.9° |
| C5 | C10 | C9 | C8 | 0.3° | 0.1° |
| C10 | C5 | N4 | C6 | 179.8° | 180.0° |
| C10 | C5 | C6 | C7 | 0.6° | 0.0° |
| C10 | C5 | C6 | H1 | 179.4° | 179.9° |
| C5 | C10 | C9 | H13 | 179.8° | 180.0° |
| C9 | C8 | C7 | H2 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 2.0° | 0.0° |
| C9 | C8 | C7 | C11 | 178.9° | 179.9° |
| N4 | C5 | C6 | C7 | 179.2° | 180.0° |
| N4 | C5 | C6 | H1 | 0.8° | 0.1° |
| C5 | N4 | N3 | H12 | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 1.7° | 0.0° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | C11 | 178.4° | 180.0° |
| C8 | C7 | C6 | C11 | 176.8° | 180.0° |
| C8 | C7 | C11 | C12 | 74.2° | 130.3° |
| C8 | C7 | C11 | C17 | 104.8° | 50.0° |
| C8 | C7 | C6 | H1 | 178.3° | 179.9° |
| C7 | C8 | C9 | H13 | 178.7° | 180.0° |
| C6 | C7 | C11 | C12 | 109.0° | 49.8° |
| C6 | C7 | C11 | C17 | 72.0° | 130.0° |
| C6 | C7 | C8 | H2 | 177.9° | 180.0° |
| C7 | C11 | C12 | C17 | 179.0° | 179.8° |
| C7 | C11 | C12 | N13 | 179.5° | 180.0° |
| C7 | C11 | C17 | N18 | 1.6° | 0.0° |
| C7 | C11 | C17 | C15 | 179.8° | 180.0° |
| C11 | C7 | C6 | H1 | 1.6° | 0.1° |
| C11 | C7 | C8 | H2 | 1.1° | 0.0° |
| C7 | C11 | C12 | H3 | 0.5° | 0.0° |
| C11 | C12 | N13 | H3 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C17 | N18 | 179.4° | 179.7° |
| C12 | C11 | C17 | C15 | 0.9° | 0.2° |
| N13 | C12 | C11 | C17 | 0.5° | 0.2° |
| C12 | N13 | C14 | C15 | 0.1° | 0.3° |
| C12 | N13 | C14 | H14 | 179.9° | 180.0° |
| C11 | C17 | N18 | C19 | 60.5° | 120.0° |
| C11 | C17 | N18 | C15 | 178.5° | 179.9° |
| C11 | C17 | N18 | C28 | 115.0° | 115.6° |
| C11 | C17 | C15 | C14 | 0.8° | 0.0° |
| C11 | C17 | C15 | CL1 | 179.3° | 180.0° |
| C17 | C11 | C12 | H3 | 179.5° | 179.8° |
| N13 | C14 | C15 | C17 | 0.3° | 0.3° |
| N13 | C14 | C15 | H14 | 180.0° | 179.7° |
| N13 | C14 | C15 | CL1 | 179.8° | 179.7° |
| C14 | N13 | C12 | H3 | 180.0° | 180.0° |
| N18 | C19 | C20 | H4 | 120.5° | 120.0° |
| N18 | C19 | C20 | H5 | 120.4° | 120.0° |
| C19 | N18 | C17 | C28 | 175.5° | 124.4° |
| C19 | N18 | C17 | C15 | 121.0° | 60.0° |
| N18 | C19 | C20 | C21 | 48.9° | 58.3° |
| C19 | N18 | C28 | C27 | 41.8° | 62.1° |
| N18 | C19 | H4 | H5 | 118.6° | 120.0° |
| N18 | C19 | C20 | H15 | 71.3° | 61.7° |
| N18 | C19 | C20 | H16 | 169.2° | 178.2° |
| C19 | N18 | C28 | H20 | 78.6° | 177.8° |
| C19 | N18 | C28 | H21 | 162.1° | 57.9° |
| C20 | C19 | N18 | C17 | 141.9° | 173.6° |
| C20 | C19 | N18 | C28 | 42.7° | 62.2° |
| C19 | C20 | C21 | C22 | 68.6° | 65.4° |
| C19 | C20 | C21 | H15 | 120.3° | 120.1° |
| C19 | C20 | C21 | H16 | 120.3° | 119.9° |
| C19 | C20 | C21 | C27 | 57.6° | 56.3° |
| C19 | C20 | C21 | C25 | 176.2° | 179.3° |
| C20 | C19 | H4 | H5 | 118.6° | 120.1° |
| C19 | C20 | H15 | H16 | 119.2° | 120.1° |
| N18 | C17 | C15 | C14 | 179.3° | 180.0° |
| N18 | C17 | C15 | CL1 | 0.8° | 0.0° |
| C17 | N18 | C28 | C27 | 142.7° | 173.7° |
| C17 | N18 | C19 | H4 | 21.4° | 53.6° |
| C17 | N18 | C19 | H5 | 97.7° | 66.3° |
| C17 | N18 | C28 | H20 | 96.9° | 53.6° |
| C17 | N18 | C28 | H21 | 22.4° | 66.3° |
| C15 | C17 | N18 | C28 | 63.5° | 64.3° |
| C17 | C15 | C14 | CL1 | 179.9° | 180.0° |
| C17 | C15 | C14 | H14 | 179.7° | 180.0° |
| N18 | C28 | C27 | H20 | 120.4° | 120.0° |
| N18 | C28 | C27 | H21 | 120.4° | 120.0° |
| N18 | C28 | C27 | C21 | 47.8° | 58.2° |
| C28 | N18 | C19 | H4 | 163.2° | 177.8° |
| C28 | N18 | C19 | H5 | 77.8° | 57.9° |
| N18 | C28 | C27 | H8 | 168.1° | 61.7° |
| N18 | C28 | C27 | H9 | 72.6° | 178.2° |
| N18 | C28 | H20 | H21 | 118.9° | 120.0° |
| C21 | C22 | C23 | H17 | 118.6° | 118.1° |
| C21 | C22 | C23 | H18 | 118.6° | 118.1° |
| C22 | C21 | C20 | C27 | 126.2° | 121.7° |
| C22 | C21 | C20 | C25 | 115.2° | 115.3° |
| C22 | C21 | C27 | C28 | 69.1° | 65.4° |
| C22 | C21 | C27 | C25 | 115.3° | 115.3° |
| C21 | C22 | C23 | N24 | 25.5° | 25.0° |
| C22 | C21 | C25 | N24 | 17.1° | 15.8° |
| C22 | C21 | C25 | O26 | 163.2° | 164.2° |
| C21 | C22 | C23 | H6 | 144.9° | 94.0° |
| C21 | C22 | C23 | H7 | 93.9° | 144.0° |
| C22 | C21 | C27 | H8 | 51.3° | 174.6° |
| C22 | C21 | C27 | H9 | 170.6° | 54.5° |
| C22 | C21 | C20 | H15 | 171.1° | 174.6° |
| C22 | C21 | C20 | H16 | 51.7° | 54.6° |
| C21 | C22 | H17 | H18 | 123.9° | 123.9° |
| C23 | C22 | C21 | C20 | 142.7° | 94.7° |
| C23 | C22 | C21 | C27 | 92.1° | 143.4° |
| C23 | C22 | C21 | C25 | 25.4° | 24.4° |
| C22 | C23 | N24 | H6 | 119.4° | 119.0° |
| C22 | C23 | N24 | H7 | 119.4° | 119.1° |
| C22 | C23 | N24 | C25 | 16.8° | 17.0° |
| C22 | C23 | H6 | H7 | 121.8° | 122.1° |
| C23 | C22 | H17 | H18 | 123.9° | 123.9° |
| C22 | C23 | N24 | H19 | 163.2° | 163.1° |
| C20 | C21 | C27 | C28 | 57.2° | 56.3° |
| C20 | C21 | C27 | C25 | 118.5° | 123.0° |
| C20 | C21 | C25 | N24 | 137.1° | 102.7° |
| C20 | C21 | C25 | O26 | 43.2° | 77.2° |
| C21 | C20 | C19 | H4 | 169.4° | 178.3° |
| C21 | C20 | C19 | H5 | 71.5° | 61.7° |
| C20 | C21 | C27 | H8 | 177.5° | 63.7° |
| C20 | C21 | C27 | H9 | 63.2° | 176.2° |
| C21 | C20 | H15 | H16 | 119.2° | 120.0° |
| C20 | C21 | C22 | H17 | 24.0° | 23.4° |
| C20 | C21 | C22 | H18 | 98.7° | 147.3° |
| CL1 | C15 | C14 | H14 | 0.2° | 0.0° |
| C28 | C27 | C21 | H8 | 120.3° | 120.0° |
| C28 | C27 | C21 | H9 | 120.4° | 119.9° |
| C28 | C27 | C21 | C25 | 175.6° | 179.3° |
| C28 | C27 | H8 | H9 | 118.9° | 120.1° |
| C27 | C28 | H20 | H21 | 118.9° | 120.0° |
| C27 | C21 | C25 | N24 | 102.9° | 134.4° |
| C27 | C21 | C25 | O26 | 76.8° | 45.7° |
| C21 | C27 | H8 | H9 | 118.9° | 120.1° |
| C27 | C21 | C20 | H15 | 62.7° | 63.7° |
| C27 | C21 | C20 | H16 | 177.8° | 176.2° |
| C27 | C21 | C22 | H17 | 149.3° | 98.6° |
| C27 | C21 | C22 | H18 | 26.5° | 25.3° |
| C21 | C27 | C28 | H20 | 72.6° | 178.3° |
| C21 | C27 | C28 | H21 | 168.2° | 61.7° |
| C21 | C25 | N24 | C23 | 0.2° | 0.7° |
| C21 | C25 | N24 | O26 | 179.7° | 180.0° |
| C25 | C21 | C27 | H8 | 64.0° | 59.3° |
| C25 | C21 | C27 | H9 | 55.3° | 60.8° |
| C25 | C21 | C20 | H15 | 55.9° | 59.3° |
| C25 | C21 | C20 | H16 | 63.6° | 60.7° |
| C25 | C21 | C22 | H17 | 93.3° | 142.4° |
| C25 | C21 | C22 | H18 | 144.0° | 93.7° |
| C21 | C25 | N24 | H19 | 179.8° | 179.3° |
| C23 | N24 | C25 | H19 | 180.0° | 179.9° |
| C23 | N24 | C25 | O26 | 179.9° | 179.3° |
| N24 | C23 | H6 | H7 | 121.9° | 121.9° |
| N24 | C23 | C22 | H17 | 93.1° | 143.1° |
| N24 | C23 | C22 | H18 | 144.1° | 93.1° |
| C25 | N24 | C23 | H6 | 136.2° | 102.1° |
| C25 | N24 | C23 | H7 | 102.6° | 136.0° |
| O26 | C25 | N24 | H19 | 0.2° | 0.7° |
| H2 | C8 | C9 | H13 | 1.3° | 0.1° |
| H4 | C19 | C20 | H15 | 49.2° | 58.3° |
| H4 | C19 | C20 | H16 | 70.3° | 61.8° |
| H5 | C19 | C20 | H15 | 168.2° | 178.3° |
| H5 | C19 | C20 | H16 | 48.8° | 58.2° |
| H6 | C23 | C22 | H17 | 26.2° | 24.1° |
| H6 | C23 | C22 | H18 | 96.5° | 147.9° |
| H6 | C23 | N24 | H19 | 43.8° | 77.9° |
| H7 | C23 | C22 | H17 | 147.5° | 97.9° |
| H7 | C23 | C22 | H18 | 24.8° | 25.9° |
| H7 | C23 | N24 | H19 | 77.5° | 44.0° |
| H8 | C27 | C28 | H20 | 47.7° | 58.3° |
| H8 | C27 | C28 | H21 | 71.5° | 178.3° |
| H9 | C27 | C28 | H20 | 167.1° | 61.8° |
| H9 | C27 | C28 | H21 | 47.8° | 58.2° |
