6NU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| N4 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| N5 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C13 | sing | 1.47Å | 1.47Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.43Å | |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | F1 | sing | 1.35Å | 1.36Å | |
| N2 | C12 | doub | 1.33Å | 1.29Å | Aromatic |
| N2 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| O1 | C8 | doub | 1.21Å | 1.21Å | |
| N3 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | O2 | sing | 1.34Å | 1.30Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N1 | sing | 1.39Å | 1.34Å | |
| C10 | F2 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C6 | N1 | sing | 1.46Å | 1.46Å | |
| C6 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C3 | C2 | sing | 1.54Å | 1.55Å | |
| C5 | C2 | sing | 1.54Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | 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 | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N4 | C14 | 108.4° | 110.4° |
| N4 | C15 | N5 | 127.2° | 133.0° |
| N4 | C15 | C16 | 108.5° | 107.2° |
| C15 | N4 | H18 | 125.8° | 124.7° |
| N4 | C14 | C13 | 111.8° | 109.8° |
| C14 | N4 | H18 | 125.8° | 124.9° |
| N4 | C14 | H19 | 124.1° | 125.1° |
| C15 | N5 | C19 | 117.3° | 121.7° |
| N5 | C15 | C16 | 124.3° | 119.8° |
| N5 | C19 | C18 | 121.5° | 121.5° |
| N5 | C19 | H17 | 119.3° | 119.3° |
| C15 | C16 | C13 | 108.6° | 106.2° |
| C15 | C16 | C17 | 119.0° | 119.6° |
| C19 | C18 | C17 | 120.5° | 119.3° |
| C19 | C18 | F1 | 121.3° | 120.3° |
| C18 | C19 | H17 | 119.3° | 119.2° |
| C14 | C13 | C16 | 102.7° | 106.5° |
| C14 | C13 | C12 | 127.1° | 126.8° |
| C13 | C14 | H19 | 124.1° | 125.1° |
| C13 | C16 | C17 | 132.3° | 134.3° |
| C16 | C13 | C12 | 130.2° | 126.7° |
| C16 | C17 | C18 | 117.5° | 118.0° |
| C16 | C17 | H16 | 121.2° | 121.0° |
| C13 | C12 | N2 | 116.0° | 119.2° |
| C13 | C12 | N3 | 116.6° | 119.1° |
| C17 | C18 | F1 | 118.2° | 120.4° |
| C18 | C17 | H16 | 121.3° | 121.0° |
| C12 | N2 | C11 | 116.6° | 120.9° |
| N2 | C12 | N3 | 127.4° | 121.7° |
| N2 | C11 | C10 | 121.5° | 119.3° |
| N2 | C11 | H1 | 119.2° | 120.3° |
| C12 | N3 | C9 | 118.0° | 120.6° |
| O1 | C8 | O2 | 123.5° | 120.0° |
| O1 | C8 | C7 | 122.9° | 120.0° |
| N3 | C9 | C10 | 118.8° | 119.0° |
| N3 | C9 | N1 | 119.6° | 120.5° |
| C11 | C10 | C9 | 117.7° | 118.5° |
| C11 | C10 | F2 | 121.1° | 120.8° |
| C10 | C11 | H1 | 119.3° | 120.4° |
| O2 | C8 | C7 | 113.6° | 120.0° |
| C8 | O2 | H6 | 109.5° | 117.0° |
| C8 | C7 | C6 | 106.6° | 109.5° |
| C8 | C7 | H4 | 110.2° | 109.5° |
| C8 | C7 | H5 | 110.2° | 109.4° |
| C10 | C9 | N1 | 121.6° | 120.5° |
| C9 | C10 | F2 | 121.2° | 120.7° |
| C9 | N1 | C6 | 120.9° | 120.0° |
| C9 | N1 | H2 | 106.6° | 120.0° |
| C7 | C6 | N1 | 105.7° | 109.5° |
| C7 | C6 | C2 | 111.1° | 109.5° |
| C7 | C6 | H3 | 108.0° | 109.4° |
| C6 | C7 | H4 | 110.2° | 109.5° |
| C6 | C7 | H5 | 110.2° | 109.5° |
| N1 | C6 | C2 | 114.7° | 109.5° |
| C6 | N1 | H2 | 106.6° | 120.0° |
| N1 | C6 | H3 | 109.0° | 109.5° |
| C6 | C2 | C3 | 114.5° | 113.6° |
| C6 | C2 | C5 | 115.5° | 113.6° |
| C6 | C2 | C1 | 110.9° | 112.9° |
| C2 | C6 | H3 | 108.1° | 109.5° |
| C3 | C4 | C5 | 89.1° | 87.2° |
| C4 | C3 | C2 | 88.9° | 87.0° |
| C3 | C4 | H9 | 114.3° | 113.6° |
| C3 | C4 | H10 | 114.3° | 113.6° |
| C4 | C3 | H11 | 114.3° | 113.6° |
| C4 | C3 | H12 | 114.4° | 113.7° |
| C4 | C5 | C2 | 88.9° | 87.1° |
| C4 | C5 | H7 | 114.3° | 113.7° |
| C4 | C5 | H8 | 114.4° | 113.7° |
| C5 | C4 | H9 | 114.3° | 113.5° |
| C5 | C4 | H10 | 114.3° | 113.6° |
| C3 | C2 | C5 | 87.7° | 87.2° |
| C3 | C2 | C1 | 113.3° | 113.6° |
| C2 | C3 | H11 | 114.4° | 113.6° |
| C2 | C3 | H12 | 114.3° | 113.7° |
| C5 | C2 | C1 | 113.2° | 113.6° |
| C2 | C5 | H7 | 114.3° | 113.6° |
| C2 | C5 | H8 | 114.3° | 113.6° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 112.8° |
| H9 | C4 | H10 | 109.5° | 112.9° |
| H11 | C3 | H12 | 109.4° | 112.9° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H15 | 109.5° | 109.4° |
| H14 | C1 | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N4 | C14 | H18 | 180.0° | 179.8° |
| N4 | C15 | N5 | C16 | 178.6° | 180.0° |
| N4 | C15 | N5 | C19 | 178.4° | 179.9° |
| C15 | N4 | C14 | C13 | 0.1° | 0.5° |
| N4 | C15 | C16 | C13 | 0.3° | 0.0° |
| N4 | C15 | C16 | C17 | 178.9° | 180.0° |
| C15 | N4 | C14 | H19 | 179.9° | 180.0° |
| C14 | N4 | C15 | N5 | 178.5° | 179.7° |
| C14 | N4 | C15 | C16 | 0.3° | 0.3° |
| N4 | C14 | C13 | H19 | 180.0° | 179.6° |
| N4 | C14 | C13 | C16 | 0.1° | 0.4° |
| N4 | C14 | C13 | C12 | 178.9° | 179.8° |
| C15 | N5 | C19 | C18 | 0.3° | 0.1° |
| N5 | C15 | C16 | C13 | 178.5° | 180.0° |
| N5 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | N5 | C19 | H17 | 179.7° | 180.0° |
| N5 | C15 | N4 | H18 | 1.5° | 0.1° |
| C19 | N5 | C15 | C16 | 0.2° | 0.0° |
| N5 | C19 | C18 | H17 | 180.0° | 179.9° |
| N5 | C19 | C18 | C17 | 0.1° | 0.0° |
| N5 | C19 | C18 | F1 | 180.0° | 180.0° |
| C15 | C16 | C13 | C14 | 0.2° | 0.3° |
| C15 | C16 | C13 | C17 | 178.4° | 180.0° |
| C15 | C16 | C13 | C12 | 179.1° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H16 | 179.6° | 180.0° |
| C16 | C15 | N4 | H18 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | F1 | 179.9° | 180.0° |
| C19 | C18 | C17 | H16 | 179.7° | 180.0° |
| C14 | C13 | C16 | C12 | 178.8° | 179.7° |
| C14 | C13 | C16 | C17 | 178.6° | 179.7° |
| C14 | C13 | C12 | N2 | 3.4° | 179.7° |
| C14 | C13 | C12 | N3 | 176.8° | 0.3° |
| C13 | C14 | N4 | H18 | 179.9° | 179.8° |
| C13 | C16 | C17 | C18 | 177.9° | 180.0° |
| C16 | C13 | C12 | N2 | 178.0° | 0.0° |
| C16 | C13 | C12 | N3 | 1.7° | 180.0° |
| C13 | C16 | C17 | H16 | 2.1° | 0.0° |
| C16 | C13 | C14 | H19 | 179.9° | 180.0° |
| C17 | C16 | C13 | C12 | 2.6° | 0.0° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | F1 | 179.6° | 180.0° |
| C13 | C12 | N2 | N3 | 179.7° | 180.0° |
| C13 | C12 | N2 | C11 | 177.9° | 180.0° |
| C13 | C12 | N3 | C9 | 178.7° | 179.7° |
| C12 | C13 | C14 | H19 | 1.1° | 0.3° |
| C17 | C18 | C19 | H17 | 179.9° | 180.0° |
| F1 | C18 | C17 | H16 | 0.4° | 0.1° |
| F1 | C18 | C19 | H17 | 0.0° | 0.1° |
| N2 | C12 | N3 | C9 | 1.0° | 0.3° |
| C12 | N2 | C11 | C10 | 0.7° | 0.0° |
| C12 | N2 | C11 | H1 | 179.3° | 180.0° |
| C11 | N2 | C12 | N3 | 1.8° | 0.0° |
| N2 | C11 | C10 | H1 | 180.0° | 180.0° |
| N2 | C11 | C10 | C9 | 0.9° | 0.3° |
| N2 | C11 | C10 | F2 | 178.5° | 180.0° |
| C12 | N3 | C9 | C10 | 0.8° | 0.6° |
| C12 | N3 | C9 | N1 | 178.9° | 180.0° |
| O1 | C8 | O2 | C7 | 179.6° | 179.9° |
| O1 | C8 | C7 | C6 | 79.0° | 0.1° |
| O1 | C8 | C7 | H4 | 161.4° | 120.0° |
| O1 | C8 | C7 | H5 | 40.6° | 120.1° |
| O1 | C8 | O2 | H6 | 0.0° | 0.0° |
| N3 | C9 | C10 | C11 | 1.7° | 0.6° |
| N3 | C9 | C10 | N1 | 179.7° | 179.4° |
| N3 | C9 | C10 | F2 | 177.8° | 179.7° |
| N3 | C9 | N1 | C6 | 1.4° | 0.1° |
| N3 | C9 | N1 | H2 | 120.2° | 180.0° |
| C11 | C10 | C9 | F2 | 179.5° | 179.7° |
| C11 | C10 | C9 | N1 | 178.0° | 179.9° |
| O2 | C8 | C7 | C6 | 100.6° | 180.0° |
| O2 | C8 | C7 | H4 | 19.0° | 59.9° |
| O2 | C8 | C7 | H5 | 139.9° | 60.0° |
| C8 | C7 | C6 | H4 | 119.6° | 120.0° |
| C8 | C7 | C6 | H5 | 119.6° | 119.9° |
| C8 | C7 | C6 | N1 | 70.0° | 64.9° |
| C8 | C7 | C6 | C2 | 165.0° | 175.0° |
| C8 | C7 | C6 | H3 | 46.6° | 55.0° |
| C8 | C7 | H4 | H5 | 121.3° | 119.9° |
| C7 | C8 | O2 | H6 | 179.6° | 179.9° |
| C10 | C9 | N1 | C6 | 178.3° | 179.4° |
| C9 | C10 | C11 | H1 | 179.1° | 179.7° |
| C10 | C9 | N1 | H2 | 60.1° | 0.7° |
| N1 | C9 | C10 | F2 | 2.5° | 0.3° |
| C9 | N1 | C6 | C7 | 118.5° | 155.0° |
| C9 | N1 | C6 | H2 | 121.6° | 179.9° |
| C9 | N1 | C6 | C2 | 118.7° | 84.9° |
| C9 | N1 | C6 | H3 | 2.7° | 35.1° |
| F2 | C10 | C11 | H1 | 1.5° | 0.0° |
| C7 | C6 | N1 | C2 | 122.8° | 120.0° |
| C7 | C6 | N1 | H3 | 115.9° | 119.9° |
| C7 | C6 | C2 | H3 | 118.3° | 119.9° |
| C7 | C6 | C2 | C3 | 166.7° | 80.9° |
| C7 | C6 | C2 | C5 | 66.9° | 178.5° |
| C7 | C6 | C2 | C1 | 63.6° | 50.3° |
| C7 | C6 | N1 | H2 | 119.9° | 25.0° |
| C6 | C7 | H4 | H5 | 121.3° | 120.1° |
| N1 | C6 | C2 | H3 | 121.9° | 120.0° |
| N1 | C6 | C2 | C3 | 73.5° | 39.2° |
| N1 | C6 | C2 | C5 | 173.3° | 58.4° |
| N1 | C6 | C2 | C1 | 56.2° | 170.3° |
| N1 | C6 | C7 | H4 | 49.6° | 175.0° |
| N1 | C6 | C7 | H5 | 170.5° | 55.0° |
| C6 | C2 | C3 | C4 | 99.8° | 140.0° |
| C6 | C2 | C5 | C4 | 98.9° | 140.0° |
| C6 | C2 | C3 | C5 | 117.1° | 114.6° |
| C6 | C2 | C3 | C1 | 128.5° | 130.8° |
| C6 | C2 | C5 | C1 | 129.4° | 130.8° |
| C2 | C6 | N1 | H2 | 2.9° | 95.0° |
| C2 | C6 | C7 | H4 | 75.4° | 55.0° |
| C2 | C6 | C7 | H5 | 45.4° | 65.1° |
| C6 | C2 | C5 | H7 | 17.5° | 105.4° |
| C6 | C2 | C5 | H8 | 144.8° | 25.3° |
| C6 | C2 | C3 | H11 | 143.9° | 25.4° |
| C6 | C2 | C3 | H12 | 16.6° | 105.5° |
| C6 | C2 | C1 | H13 | 180.0° | 60.0° |
| C6 | C2 | C1 | H14 | 60.0° | 180.0° |
| C6 | C2 | C1 | H15 | 60.0° | 60.0° |
| C3 | C4 | C5 | H9 | 116.4° | 114.6° |
| C3 | C4 | C5 | H10 | 116.4° | 114.6° |
| C4 | C3 | C2 | H11 | 116.3° | 114.5° |
| C4 | C3 | C2 | H12 | 116.4° | 114.6° |
| C3 | C4 | C5 | C2 | 17.5° | 25.4° |
| C4 | C3 | C2 | C1 | 131.7° | 89.2° |
| C3 | C4 | C5 | H7 | 133.9° | 139.9° |
| C3 | C4 | C5 | H8 | 98.8° | 89.2° |
| C3 | C4 | H9 | H10 | 129.7° | 131.2° |
| C4 | C3 | H11 | H12 | 129.8° | 131.3° |
| C4 | C5 | C2 | H7 | 116.3° | 114.6° |
| C4 | C5 | C2 | H8 | 116.4° | 114.6° |
| C4 | C5 | C2 | C1 | 131.7° | 89.2° |
| C4 | C5 | H7 | H8 | 129.8° | 131.3° |
| C5 | C4 | H9 | H10 | 129.7° | 131.2° |
| C5 | C4 | C3 | H11 | 98.8° | 89.1° |
| C5 | C4 | C3 | H12 | 133.9° | 140.0° |
| C3 | C2 | C5 | C1 | 114.4° | 114.6° |
| C3 | C2 | C6 | H3 | 48.3° | 159.2° |
| C3 | C2 | C5 | H7 | 133.7° | 140.0° |
| C3 | C2 | C5 | H8 | 99.1° | 89.2° |
| C2 | C3 | C4 | H9 | 98.8° | 89.1° |
| C2 | C3 | C4 | H10 | 133.9° | 140.0° |
| C2 | C3 | H11 | H12 | 129.8° | 131.3° |
| C3 | C2 | C1 | H13 | 49.6° | 168.9° |
| C3 | C2 | C1 | H14 | 70.4° | 48.8° |
| C3 | C2 | C1 | H15 | 169.6° | 71.2° |
| C5 | C2 | C6 | H3 | 51.4° | 61.6° |
| C2 | C5 | H7 | H8 | 129.8° | 131.2° |
| C2 | C5 | C4 | H9 | 98.8° | 89.2° |
| C2 | C5 | C4 | H10 | 133.9° | 140.0° |
| C5 | C2 | C3 | H11 | 99.0° | 89.2° |
| C5 | C2 | C3 | H12 | 133.7° | 139.9° |
| C5 | C2 | C1 | H13 | 48.3° | 71.2° |
| C5 | C2 | C1 | H14 | 168.3° | 48.8° |
| C5 | C2 | C1 | H15 | 71.8° | 168.8° |
| C1 | C2 | C6 | H3 | 178.1° | 69.6° |
| C1 | C2 | C5 | H7 | 111.9° | 25.4° |
| C1 | C2 | C5 | H8 | 15.4° | 156.1° |
| C1 | C2 | C3 | H11 | 15.3° | 156.2° |
| C1 | C2 | C3 | H12 | 112.0° | 25.3° |
| C2 | C1 | H13 | H14 | 120.0° | 120.1° |
| C2 | C1 | H13 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| H2 | N1 | C6 | H3 | 124.3° | 144.9° |
| H3 | C6 | C7 | H4 | 166.2° | 65.0° |
| H3 | C6 | C7 | H5 | 73.0° | 174.9° |
| H7 | C5 | C4 | H9 | 17.5° | 25.4° |
| H7 | C5 | C4 | H10 | 109.7° | 105.5° |
| H8 | C5 | C4 | H9 | 144.8° | 156.2° |
| H8 | C5 | C4 | H10 | 17.6° | 25.4° |
| H9 | C4 | C3 | H11 | 144.8° | 156.4° |
| H9 | C4 | C3 | H12 | 17.5° | 25.5° |
| H10 | C4 | C3 | H11 | 17.6° | 25.5° |
| H10 | C4 | C3 | H12 | 109.7° | 105.4° |
| H13 | C1 | H14 | H15 | 120.0° | 119.9° |
| H18 | N4 | C14 | H19 | 0.1° | 0.2° |
