OQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | N4 | doub | 1.29Å | 1.30Å | Aromatic |
| N5 | C14 | sing | 1.35Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C19 | sing | 1.38Å | 1.36Å | Aromatic |
| N3 | C13 | sing | 1.46Å | 1.45Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| O | C12 | doub | 1.21Å | 1.22Å | |
| C12 | N1 | sing | 1.35Å | 1.36Å | |
| C11 | S | sing | 1.71Å | 1.71Å | Aromatic |
| C11 | N2 | doub | 1.29Å | 1.30Å | Aromatic |
| S | C10 | sing | 1.76Å | 1.70Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.37Å | |
| C | N | sing | 1.46Å | 1.45Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | N5 | C14 | 108.2° | 110.3° |
| N5 | N4 | N3 | 108.9° | 109.5° |
| N5 | C14 | C15 | 131.4° | 133.1° |
| N5 | C14 | C19 | 108.6° | 107.7° |
| C14 | C15 | C16 | 118.6° | 119.9° |
| C15 | C14 | C19 | 119.9° | 119.2° |
| C14 | C15 | H9 | 120.7° | 120.1° |
| C15 | C16 | C17 | 120.9° | 120.8° |
| C16 | C15 | H9 | 120.7° | 120.0° |
| C15 | C16 | H12 | 119.5° | 119.6° |
| N4 | N3 | C19 | 110.2° | 106.5° |
| N4 | N3 | C13 | 118.6° | 126.8° |
| C14 | C19 | N3 | 104.2° | 106.0° |
| C14 | C19 | C18 | 122.0° | 119.9° |
| C16 | C17 | C18 | 121.0° | 120.4° |
| C16 | C17 | H10 | 119.5° | 119.8° |
| C17 | C16 | H12 | 119.5° | 119.6° |
| C19 | N3 | C13 | 129.8° | 126.7° |
| N3 | C19 | C18 | 133.8° | 134.0° |
| N3 | C13 | C12 | 111.9° | 109.5° |
| N3 | C13 | H7 | 108.9° | 109.5° |
| N3 | C13 | H8 | 108.9° | 109.5° |
| C19 | C18 | C17 | 117.6° | 119.7° |
| C19 | C18 | H11 | 121.2° | 120.2° |
| C18 | C17 | H10 | 119.5° | 119.7° |
| C17 | C18 | H11 | 121.2° | 120.2° |
| C13 | C12 | O | 120.9° | 120.0° |
| C13 | C12 | N1 | 116.6° | 120.0° |
| C12 | C13 | H7 | 108.9° | 109.5° |
| C12 | C13 | H8 | 108.9° | 109.5° |
| O | C12 | N1 | 122.5° | 120.0° |
| C12 | N1 | C5 | 123.6° | 120.0° |
| C12 | N1 | C8 | 118.5° | 120.0° |
| S | C11 | N2 | 115.7° | 110.2° |
| C11 | S | C10 | 89.3° | 90.3° |
| S | C11 | H13 | 122.2° | 124.9° |
| C11 | N2 | C9 | 109.4° | 117.1° |
| N2 | C11 | H13 | 122.1° | 124.9° |
| S | C10 | C9 | 110.4° | 107.9° |
| S | C10 | H6 | 124.8° | 126.1° |
| N2 | C9 | C10 | 115.3° | 114.5° |
| N2 | C9 | C8 | 118.0° | 122.8° |
| C5 | N1 | C8 | 117.6° | 120.0° |
| N1 | C5 | C4 | 120.7° | 119.9° |
| N1 | C5 | C6 | 119.8° | 120.0° |
| N1 | C8 | C9 | 112.8° | 109.5° |
| N1 | C8 | H4 | 108.6° | 109.5° |
| N1 | C8 | H5 | 108.6° | 109.4° |
| C10 | C9 | C8 | 126.8° | 122.7° |
| C9 | C10 | H6 | 124.8° | 126.0° |
| C9 | C8 | H4 | 108.6° | 109.5° |
| C9 | C8 | H5 | 108.6° | 109.4° |
| C5 | C4 | C3 | 120.2° | 119.9° |
| C4 | C5 | C6 | 119.5° | 120.1° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.9° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.1° |
| C4 | C3 | H14 | 119.5° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C3 | C2 | C7 | 118.1° | 120.0° |
| C3 | C2 | N | 120.9° | 120.0° |
| C2 | C3 | H14 | 119.6° | 120.0° |
| C6 | C7 | C2 | 120.7° | 120.0° |
| C7 | C6 | H2 | 119.8° | 120.0° |
| C6 | C7 | H3 | 119.6° | 120.0° |
| C7 | C2 | N | 121.0° | 120.0° |
| C2 | C7 | H3 | 119.6° | 120.0° |
| C2 | N | C | 120.5° | 120.0° |
| C2 | N | C1 | 120.9° | 120.0° |
| C | N | C1 | 114.5° | 120.0° |
| N | C | H18 | 109.5° | 109.5° |
| N | C | H19 | 109.5° | 109.4° |
| N | C | H20 | 109.5° | 109.4° |
| N | C1 | H15 | 109.5° | 109.5° |
| N | C1 | H16 | 109.5° | 109.4° |
| N | C1 | H17 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H15 | C1 | H16 | 109.4° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.4° |
| H18 | C | H19 | 109.4° | 109.5° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | N5 | C14 | C15 | 179.4° | 179.7° |
| N4 | N5 | C14 | C19 | 0.3° | 0.3° |
| N5 | N4 | N3 | C19 | 0.6° | 0.4° |
| N5 | N4 | N3 | C13 | 168.5° | 179.8° |
| N5 | C14 | C15 | C19 | 179.0° | 180.0° |
| N5 | C14 | C15 | C16 | 178.9° | 180.0° |
| C14 | N5 | N4 | N3 | 0.2° | 0.4° |
| N5 | C14 | C19 | N3 | 0.6° | 0.0° |
| N5 | C14 | C19 | C18 | 179.0° | 180.0° |
| N5 | C14 | C15 | H9 | 1.1° | 0.1° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C14 | C19 | N3 | 179.8° | 180.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.0° |
| C14 | C15 | C16 | H12 | 179.8° | 180.0° |
| C16 | C15 | C14 | C19 | 0.0° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | H10 | 179.6° | 180.0° |
| N4 | N3 | C19 | C14 | 0.8° | 0.3° |
| N4 | N3 | C19 | C13 | 166.1° | 179.7° |
| N4 | N3 | C19 | C18 | 178.8° | 179.8° |
| N4 | N3 | C13 | C12 | 98.7° | 90.3° |
| N4 | N3 | C13 | H7 | 141.0° | 29.7° |
| N4 | N3 | C13 | H8 | 21.7° | 149.7° |
| C14 | C19 | N3 | C18 | 179.6° | 179.9° |
| C14 | C19 | N3 | C13 | 166.9° | 180.0° |
| C14 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C14 | C15 | H9 | 179.9° | 179.9° |
| C14 | C19 | C18 | H11 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C17 | C16 | C15 | H9 | 179.8° | 179.9° |
| C16 | C17 | C18 | H11 | 179.7° | 179.9° |
| N3 | C19 | C18 | C17 | 179.6° | 180.0° |
| C19 | N3 | C13 | C12 | 66.4° | 90.0° |
| C19 | N3 | C13 | H7 | 53.9° | 149.9° |
| C19 | N3 | C13 | H8 | 173.2° | 30.0° |
| N3 | C19 | C18 | H11 | 0.5° | 0.1° |
| C13 | N3 | C19 | C18 | 12.7° | 0.1° |
| N3 | C13 | C12 | H7 | 120.3° | 120.0° |
| N3 | C13 | C12 | H8 | 120.4° | 120.0° |
| N3 | C13 | C12 | O | 30.3° | 0.0° |
| N3 | C13 | C12 | N1 | 149.5° | 180.0° |
| N3 | C13 | H7 | H8 | 118.9° | 120.0° |
| C19 | C18 | C17 | H11 | 180.0° | 179.9° |
| C19 | C18 | C17 | H10 | 179.8° | 180.0° |
| C18 | C17 | C16 | H12 | 179.6° | 180.0° |
| C13 | C12 | O | N1 | 179.7° | 180.0° |
| C13 | C12 | N1 | C5 | 9.4° | 175.0° |
| C13 | C12 | N1 | C8 | 164.9° | 4.8° |
| C12 | C13 | H7 | H8 | 118.9° | 120.0° |
| O | C12 | N1 | C5 | 170.8° | 5.0° |
| O | C12 | N1 | C8 | 14.8° | 175.3° |
| O | C12 | C13 | H7 | 150.6° | 120.0° |
| O | C12 | C13 | H8 | 90.1° | 120.0° |
| C12 | N1 | C5 | C8 | 174.4° | 179.7° |
| C12 | N1 | C8 | C9 | 67.7° | 89.8° |
| C12 | N1 | C5 | C4 | 68.2° | 67.8° |
| C12 | N1 | C5 | C6 | 113.8° | 112.2° |
| C12 | N1 | C8 | H4 | 52.8° | 30.3° |
| C12 | N1 | C8 | H5 | 171.8° | 150.3° |
| N1 | C12 | C13 | H7 | 29.1° | 59.9° |
| N1 | C12 | C13 | H8 | 90.2° | 60.0° |
| S | C11 | N2 | H13 | 180.0° | 179.7° |
| S | C11 | N2 | C9 | 0.3° | 0.3° |
| C11 | S | C10 | C9 | 0.3° | 0.3° |
| C11 | S | C10 | H6 | 179.7° | 179.9° |
| N2 | C11 | S | C10 | 0.4° | 0.4° |
| C11 | N2 | C9 | C10 | 0.1° | 0.0° |
| C11 | N2 | C9 | C8 | 179.6° | 180.0° |
| S | C10 | C9 | N2 | 0.2° | 0.2° |
| S | C10 | C9 | H6 | 180.0° | 179.8° |
| S | C10 | C9 | C8 | 179.3° | 179.7° |
| C10 | S | C11 | H13 | 179.6° | 180.0° |
| N2 | C9 | C8 | N1 | 117.8° | 85.0° |
| N2 | C9 | C10 | C8 | 179.5° | 180.0° |
| N2 | C9 | C8 | H4 | 2.7° | 155.0° |
| N2 | C9 | C8 | H5 | 121.7° | 35.0° |
| N2 | C9 | C10 | H6 | 179.8° | 180.0° |
| C9 | N2 | C11 | H13 | 179.7° | 180.0° |
| C5 | N1 | C8 | C9 | 117.6° | 90.0° |
| N1 | C5 | C4 | C6 | 178.0° | 179.9° |
| N1 | C5 | C4 | C3 | 177.0° | 180.0° |
| N1 | C5 | C6 | C7 | 175.9° | 179.9° |
| N1 | C5 | C4 | H1 | 3.0° | 0.3° |
| N1 | C5 | C6 | H2 | 4.1° | 0.0° |
| C5 | N1 | C8 | H4 | 121.9° | 150.0° |
| C5 | N1 | C8 | H5 | 2.9° | 30.0° |
| N1 | C8 | C9 | C10 | 62.7° | 95.0° |
| N1 | C8 | C9 | H4 | 120.5° | 120.0° |
| N1 | C8 | C9 | H5 | 120.5° | 119.9° |
| C8 | N1 | C5 | C4 | 117.4° | 111.9° |
| C8 | N1 | C5 | C6 | 60.7° | 68.0° |
| N1 | C8 | H4 | H5 | 118.5° | 120.0° |
| C10 | C9 | C8 | H4 | 176.8° | 25.0° |
| C10 | C9 | C8 | H5 | 57.8° | 145.1° |
| C9 | C8 | H4 | H5 | 118.5° | 120.0° |
| C8 | C9 | C10 | H6 | 0.7° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.8° | 0.1° |
| C4 | C5 | C6 | C7 | 2.1° | 0.0° |
| C4 | C5 | C6 | H2 | 177.9° | 180.0° |
| C5 | C4 | C3 | H14 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | C2 | H14 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.4° | 0.0° |
| C4 | C3 | C2 | N | 178.0° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 1.5° | 0.0° |
| C6 | C5 | C4 | H1 | 179.0° | 179.7° |
| C5 | C6 | C7 | H3 | 178.5° | 179.9° |
| C3 | C2 | C7 | C6 | 0.3° | 0.0° |
| C3 | C2 | C7 | N | 179.4° | 180.0° |
| C3 | C2 | N | C | 1.0° | 174.2° |
| C3 | C2 | N | C1 | 157.0° | 5.8° |
| C2 | C3 | C4 | H1 | 179.2° | 179.8° |
| C3 | C2 | C7 | H3 | 179.7° | 179.9° |
| C6 | C7 | C2 | H3 | 180.0° | 179.9° |
| C6 | C7 | C2 | N | 179.1° | 180.0° |
| C7 | C2 | N | C | 179.6° | 5.8° |
| C7 | C2 | N | C1 | 23.6° | 174.2° |
| C2 | C7 | C6 | H2 | 178.5° | 180.0° |
| C7 | C2 | C3 | H14 | 178.6° | 180.0° |
| C2 | N | C | C1 | 157.4° | 180.0° |
| N | C2 | C7 | H3 | 0.9° | 0.1° |
| N | C2 | C3 | H14 | 2.0° | 0.0° |
| C2 | N | C1 | H15 | 180.0° | 90.0° |
| C2 | N | C1 | H16 | 60.0° | 150.0° |
| C2 | N | C1 | H17 | 60.0° | 30.0° |
| C2 | N | C | H18 | 180.0° | 5.2° |
| C2 | N | C | H19 | 60.0° | 114.8° |
| C2 | N | C | H20 | 60.0° | 125.2° |
| C | N | C1 | H15 | 22.7° | 90.0° |
| C | N | C1 | H16 | 142.7° | 30.0° |
| C | N | C1 | H17 | 97.3° | 150.0° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| N | C | H18 | H20 | 120.0° | 120.0° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| N | C1 | H15 | H16 | 120.0° | 119.9° |
| N | C1 | H15 | H17 | 120.0° | 120.1° |
| N | C1 | H16 | H17 | 120.0° | 120.0° |
| C1 | N | C | H18 | 22.6° | 174.8° |
| C1 | N | C | H19 | 97.4° | 65.2° |
| C1 | N | C | H20 | 142.6° | 54.8° |
| H1 | C4 | C3 | H14 | 0.8° | 0.3° |
| H2 | C6 | C7 | H3 | 1.5° | 0.1° |
| H9 | C15 | C16 | H12 | 0.2° | 0.1° |
| H10 | C17 | C18 | H11 | 0.3° | 0.0° |
| H10 | C17 | C16 | H12 | 0.3° | 0.1° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
| H18 | C | H19 | H20 | 120.0° | 120.1° |
