6NS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C14 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| N4 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C12 | sing | 1.47Å | 1.47Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | F1 | sing | 1.35Å | 1.36Å | |
| C12 | C11 | sing | 1.48Å | 1.43Å | |
| N2 | C11 | doub | 1.33Å | 1.29Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| O1 | C7 | doub | 1.21Å | 1.21Å | |
| N3 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | O2 | sing | 1.34Å | 1.30Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.34Å | |
| C9 | F2 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N5 | C18 | 117.2° | 121.7° |
| N5 | C14 | N4 | 127.3° | 133.0° |
| N5 | C14 | C15 | 124.2° | 119.8° |
| N5 | C18 | C17 | 121.6° | 121.5° |
| N5 | C18 | H17 | 119.2° | 119.2° |
| C14 | N4 | C13 | 108.5° | 110.4° |
| N4 | C14 | C15 | 108.5° | 107.3° |
| C14 | N4 | H18 | 125.8° | 124.8° |
| N4 | C13 | C12 | 111.6° | 109.7° |
| C13 | N4 | H18 | 125.7° | 124.8° |
| N4 | C13 | H19 | 124.2° | 125.1° |
| C14 | C15 | C12 | 108.3° | 106.1° |
| C14 | C15 | C16 | 119.3° | 119.6° |
| C18 | C17 | C16 | 120.3° | 119.3° |
| C18 | C17 | F1 | 121.4° | 120.4° |
| C17 | C18 | H17 | 119.2° | 119.2° |
| C13 | C12 | C15 | 103.0° | 106.5° |
| C13 | C12 | C11 | 127.1° | 126.7° |
| C12 | C13 | H19 | 124.2° | 125.1° |
| C12 | C15 | C16 | 132.3° | 134.3° |
| C15 | C12 | C11 | 129.9° | 126.7° |
| C15 | C16 | C17 | 117.4° | 118.0° |
| C15 | C16 | H16 | 121.3° | 121.0° |
| C16 | C17 | F1 | 118.3° | 120.3° |
| C17 | C16 | H16 | 121.3° | 121.0° |
| C12 | C11 | N2 | 116.0° | 119.2° |
| C12 | C11 | N3 | 116.8° | 119.2° |
| C11 | N2 | C10 | 116.3° | 120.9° |
| N2 | C11 | N3 | 127.2° | 121.6° |
| N2 | C10 | C9 | 122.1° | 119.3° |
| N2 | C10 | H1 | 119.0° | 120.3° |
| C11 | N3 | C8 | 118.6° | 120.6° |
| O1 | C7 | O2 | 123.5° | 120.0° |
| O1 | C7 | C6 | 122.8° | 120.0° |
| N3 | C8 | C9 | 118.4° | 119.0° |
| N3 | C8 | N1 | 114.0° | 120.5° |
| C10 | C9 | C8 | 117.4° | 118.5° |
| C10 | C9 | F2 | 119.1° | 120.7° |
| C9 | C10 | H1 | 118.9° | 120.4° |
| O2 | C7 | C6 | 113.7° | 120.0° |
| C7 | O2 | H6 | 109.5° | 117.1° |
| C7 | C6 | C5 | 108.7° | 109.5° |
| C7 | C6 | H4 | 109.7° | 109.5° |
| C7 | C6 | H5 | 109.7° | 109.4° |
| C9 | C8 | N1 | 127.6° | 120.5° |
| C8 | C9 | F2 | 123.6° | 120.7° |
| C8 | N1 | C5 | 126.3° | 120.0° |
| C8 | N1 | H2 | 105.1° | 120.0° |
| C6 | C5 | N1 | 105.5° | 109.5° |
| C6 | C5 | C2 | 111.6° | 109.5° |
| C6 | C5 | H3 | 108.7° | 109.5° |
| C5 | C6 | H4 | 109.7° | 109.5° |
| C5 | C6 | H5 | 109.7° | 109.5° |
| N1 | C5 | C2 | 112.2° | 109.4° |
| C5 | N1 | H2 | 105.1° | 120.0° |
| N1 | C5 | H3 | 109.9° | 109.5° |
| C5 | C2 | C3 | 109.9° | 109.5° |
| C5 | C2 | C4 | 110.0° | 109.5° |
| C5 | C2 | C1 | 110.0° | 109.5° |
| C2 | C5 | H3 | 108.8° | 109.5° |
| C3 | C2 | C4 | 108.9° | 109.5° |
| C3 | C2 | C1 | 109.0° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | C3 | H11 | 109.5° | 109.5° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C4 | C2 | C1 | 109.0° | 109.4° |
| C2 | C4 | H7 | 109.5° | 109.5° |
| C2 | C4 | H8 | 109.5° | 109.5° |
| C2 | C4 | H9 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H7 | C4 | H9 | 109.5° | 109.4° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.4° |
| H10 | C3 | H12 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H13 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C14 | N4 | C15 | 179.2° | 179.9° |
| N5 | C14 | N4 | C13 | 179.1° | 179.7° |
| C14 | N5 | C18 | C17 | 0.2° | 0.0° |
| N5 | C14 | C15 | C12 | 179.2° | 179.9° |
| N5 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | N5 | C18 | H17 | 179.8° | 179.9° |
| N5 | C14 | N4 | H18 | 0.9° | 0.2° |
| C18 | N5 | C14 | N4 | 178.7° | 179.9° |
| C18 | N5 | C14 | C15 | 0.4° | 0.0° |
| N5 | C18 | C17 | H17 | 180.0° | 179.9° |
| N5 | C18 | C17 | C16 | 0.2° | 0.1° |
| N5 | C18 | C17 | F1 | 179.5° | 180.0° |
| C14 | N4 | C13 | H18 | 180.0° | 179.8° |
| C14 | N4 | C13 | C12 | 0.1° | 0.4° |
| N4 | C14 | C15 | C12 | 0.0° | 0.0° |
| N4 | C14 | C15 | C16 | 179.0° | 179.9° |
| C14 | N4 | C13 | H19 | 179.9° | 180.0° |
| C13 | N4 | C14 | C15 | 0.1° | 0.2° |
| N4 | C13 | C12 | H19 | 180.0° | 179.6° |
| N4 | C13 | C12 | C15 | 0.1° | 0.4° |
| N4 | C13 | C12 | C11 | 178.5° | 179.8° |
| C14 | C15 | C12 | C13 | 0.0° | 0.3° |
| C14 | C15 | C12 | C16 | 178.8° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C12 | C11 | 178.5° | 179.9° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C14 | N4 | H18 | 179.9° | 179.9° |
| C18 | C17 | C16 | C15 | 0.4° | 0.1° |
| C18 | C17 | C16 | F1 | 179.7° | 179.9° |
| C18 | C17 | C16 | H16 | 179.6° | 180.0° |
| C13 | C12 | C15 | C11 | 178.5° | 179.8° |
| C13 | C12 | C15 | C16 | 178.8° | 179.7° |
| C13 | C12 | C11 | N2 | 3.2° | 179.7° |
| C13 | C12 | C11 | N3 | 176.7° | 0.2° |
| C12 | C13 | N4 | H18 | 179.9° | 179.8° |
| C12 | C15 | C16 | C17 | 178.5° | 180.0° |
| C15 | C12 | C11 | N2 | 178.7° | 0.1° |
| C15 | C12 | C11 | N3 | 1.5° | 180.0° |
| C12 | C15 | C16 | H16 | 1.5° | 0.1° |
| C15 | C12 | C13 | H19 | 179.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | F1 | 179.3° | 180.0° |
| C16 | C15 | C12 | C11 | 2.7° | 0.1° |
| C16 | C17 | C18 | H17 | 179.7° | 180.0° |
| F1 | C17 | C16 | H16 | 0.7° | 0.1° |
| F1 | C17 | C18 | H17 | 0.5° | 0.1° |
| C12 | C11 | N2 | N3 | 179.8° | 179.9° |
| C12 | C11 | N2 | C10 | 178.9° | 180.0° |
| C12 | C11 | N3 | C8 | 179.5° | 179.6° |
| C11 | C12 | C13 | H19 | 1.5° | 0.2° |
| N2 | C11 | N3 | C8 | 0.7° | 0.3° |
| C11 | N2 | C10 | C9 | 0.4° | 0.1° |
| C11 | N2 | C10 | H1 | 179.6° | 179.9° |
| C10 | N2 | C11 | N3 | 1.3° | 0.1° |
| N2 | C10 | C9 | H1 | 180.0° | 180.0° |
| N2 | C10 | C9 | C8 | 0.8° | 0.2° |
| N2 | C10 | C9 | F2 | 178.7° | 180.0° |
| C11 | N3 | C8 | C9 | 0.7° | 0.6° |
| C11 | N3 | C8 | N1 | 178.8° | 180.0° |
| O1 | C7 | O2 | C6 | 179.8° | 180.0° |
| O1 | C7 | C6 | C5 | 86.0° | 0.0° |
| O1 | C7 | C6 | H4 | 154.1° | 120.0° |
| O1 | C7 | C6 | H5 | 33.9° | 120.0° |
| O1 | C7 | O2 | H6 | 0.0° | 0.0° |
| N3 | C8 | C9 | C10 | 1.3° | 0.5° |
| N3 | C8 | C9 | N1 | 179.4° | 179.4° |
| N3 | C8 | C9 | F2 | 178.2° | 179.7° |
| N3 | C8 | N1 | C5 | 0.5° | 0.1° |
| N3 | C8 | N1 | H2 | 121.8° | 180.0° |
| C10 | C9 | C8 | F2 | 179.5° | 179.8° |
| C10 | C9 | C8 | N1 | 178.1° | 180.0° |
| O2 | C7 | C6 | C5 | 93.9° | 180.0° |
| O2 | C7 | C6 | H4 | 26.0° | 60.0° |
| O2 | C7 | C6 | H5 | 146.2° | 60.0° |
| C7 | C6 | C5 | H4 | 119.9° | 120.0° |
| C7 | C6 | C5 | H5 | 119.9° | 119.9° |
| C7 | C6 | C5 | N1 | 60.4° | 65.0° |
| C7 | C6 | C5 | C2 | 177.5° | 175.1° |
| C7 | C6 | C5 | H3 | 57.5° | 55.1° |
| C7 | C6 | H4 | H5 | 120.3° | 120.0° |
| C6 | C7 | O2 | H6 | 179.8° | 180.0° |
| C9 | C8 | N1 | C5 | 178.9° | 179.4° |
| C8 | C9 | C10 | H1 | 179.2° | 179.8° |
| C9 | C8 | N1 | H2 | 58.8° | 0.5° |
| N1 | C8 | C9 | F2 | 2.5° | 0.2° |
| C8 | N1 | C5 | C6 | 118.5° | 155.0° |
| C8 | N1 | C5 | H2 | 122.2° | 179.9° |
| C8 | N1 | C5 | C2 | 119.7° | 85.0° |
| C8 | N1 | C5 | H3 | 1.4° | 34.9° |
| F2 | C9 | C10 | H1 | 1.3° | 0.0° |
| C6 | C5 | N1 | C2 | 121.7° | 120.0° |
| C6 | C5 | N1 | H3 | 117.1° | 120.0° |
| C6 | C5 | C2 | H3 | 120.0° | 120.0° |
| C6 | C5 | C2 | C3 | 174.0° | 60.0° |
| C6 | C5 | C2 | C4 | 54.0° | 180.0° |
| C6 | C5 | C2 | C1 | 66.0° | 60.0° |
| C6 | C5 | N1 | H2 | 119.2° | 24.9° |
| C5 | C6 | H4 | H5 | 120.4° | 120.0° |
| N1 | C5 | C2 | H3 | 121.8° | 120.0° |
| N1 | C5 | C2 | C3 | 67.9° | 60.0° |
| N1 | C5 | C2 | C4 | 172.2° | 60.0° |
| N1 | C5 | C2 | C1 | 52.2° | 180.0° |
| N1 | C5 | C6 | H4 | 59.5° | 175.0° |
| N1 | C5 | C6 | H5 | 179.8° | 54.9° |
| C5 | C2 | C3 | C4 | 120.5° | 120.0° |
| C5 | C2 | C3 | C1 | 120.7° | 120.0° |
| C5 | C2 | C4 | C1 | 120.7° | 120.0° |
| C2 | C5 | N1 | H2 | 2.5° | 95.1° |
| C2 | C5 | C6 | H4 | 62.6° | 55.0° |
| C2 | C5 | C6 | H5 | 57.6° | 65.0° |
| C5 | C2 | C4 | H7 | 180.0° | 60.0° |
| C5 | C2 | C4 | H8 | 60.0° | 180.0° |
| C5 | C2 | C4 | H9 | 60.0° | 59.9° |
| C5 | C2 | C3 | H10 | 180.0° | 60.0° |
| C5 | C2 | C3 | H11 | 60.0° | 180.0° |
| C5 | C2 | C3 | H12 | 60.0° | 60.0° |
| C5 | C2 | C1 | H13 | 180.0° | 60.0° |
| C5 | C2 | C1 | H14 | 60.0° | 180.0° |
| C5 | C2 | C1 | H15 | 60.0° | 60.1° |
| C3 | C2 | C4 | C1 | 118.8° | 120.0° |
| C3 | C2 | C5 | H3 | 54.0° | 180.0° |
| C3 | C2 | C4 | H7 | 59.5° | 60.0° |
| C3 | C2 | C4 | H8 | 179.5° | 59.9° |
| C3 | C2 | C4 | H9 | 60.5° | 180.0° |
| C2 | C3 | H10 | H11 | 120.0° | 120.0° |
| C2 | C3 | H10 | H12 | 120.0° | 120.0° |
| C2 | C3 | H11 | H12 | 120.0° | 120.0° |
| C3 | C2 | C1 | H13 | 59.4° | 180.0° |
| C3 | C2 | C1 | H14 | 60.6° | 60.0° |
| C3 | C2 | C1 | H15 | 179.4° | 60.0° |
| C4 | C2 | C5 | H3 | 65.9° | 60.0° |
| C2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C2 | C4 | H7 | H9 | 120.0° | 120.0° |
| C2 | C4 | H8 | H9 | 120.0° | 120.1° |
| C4 | C2 | C3 | H10 | 59.5° | 179.9° |
| C4 | C2 | C3 | H11 | 60.5° | 60.0° |
| C4 | C2 | C3 | H12 | 179.5° | 60.0° |
| C4 | C2 | C1 | H13 | 59.3° | 60.0° |
| C4 | C2 | C1 | H14 | 179.3° | 60.0° |
| C4 | C2 | C1 | H15 | 60.7° | 180.0° |
| C1 | C2 | C5 | H3 | 174.0° | 60.0° |
| C1 | C2 | C4 | H7 | 59.3° | 180.0° |
| C1 | C2 | C4 | H8 | 60.7° | 60.1° |
| C1 | C2 | C4 | H9 | 179.3° | 60.0° |
| C1 | C2 | C3 | H10 | 59.3° | 60.0° |
| C1 | C2 | C3 | H11 | 179.3° | 60.0° |
| C1 | C2 | C3 | H12 | 60.7° | 180.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H15 | 120.0° | 119.9° |
| H2 | N1 | C5 | H3 | 123.7° | 145.0° |
| H3 | C5 | C6 | H4 | 177.4° | 65.0° |
| H3 | C5 | C6 | H5 | 62.3° | 175.0° |
| H7 | C4 | H8 | H9 | 120.0° | 119.9° |
| H10 | C3 | H11 | H12 | 120.0° | 120.0° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H18 | N4 | C13 | H19 | 0.1° | 0.2° |
