FPT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N8 | sing | 1.39Å | 1.35Å | |
| N2 | C3 | sing | 1.32Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N7 | trip | 1.14Å | 1.17Å | |
| N8 | C9 | sing | 1.35Å | 1.31Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C9 | S9 | doub | 1.71Å | 1.72Å | |
| C9 | N10 | sing | 1.35Å | 1.32Å | |
| N10 | C11 | sing | 1.46Å | 1.47Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | N14 | doub | 1.32Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | O17 | sing | 1.36Å | 1.39Å | |
| C18 | F18 | sing | 1.35Å | 1.35Å | |
| O17 | CA | sing | 1.43Å | 1.43Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA1 | sing | 1.09Å | 1.11Å | |
| CA | HA2 | sing | 1.09Å | 1.11Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CB | HB3 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 120.4° | 120.9° |
| N2 | C1 | N8 | 122.7° | 119.5° |
| C1 | N2 | C3 | 121.6° | 121.7° |
| C6 | C1 | N8 | 116.2° | 119.6° |
| C1 | C6 | C5 | 118.4° | 119.4° |
| C1 | C6 | H6 | 121.5° | 120.3° |
| C1 | N8 | C9 | 132.2° | 120.0° |
| C1 | N8 | HN8 | 104.3° | 120.0° |
| N2 | C3 | C4 | 118.8° | 120.5° |
| N2 | C3 | H3 | 119.4° | 119.7° |
| C4 | C3 | H3 | 121.8° | 119.8° |
| C3 | C4 | C5 | 119.2° | 119.1° |
| C3 | C4 | C7 | 121.8° | 120.5° |
| C5 | C4 | C7 | 119.0° | 120.5° |
| C4 | C5 | C6 | 121.5° | 118.4° |
| C4 | C5 | H5 | 120.1° | 120.8° |
| C4 | C7 | N7 | 177.6° | 180.0° |
| C6 | C5 | H5 | 118.3° | 120.8° |
| C5 | C6 | H6 | 120.1° | 120.3° |
| C9 | N8 | HN8 | 104.4° | 120.0° |
| N8 | C9 | S9 | 122.6° | 120.0° |
| N8 | C9 | N10 | 115.0° | 120.0° |
| S9 | C9 | N10 | 122.4° | 120.0° |
| C9 | N10 | C11 | 121.7° | 120.0° |
| C9 | N10 | H10 | 113.6° | 120.0° |
| C11 | N10 | H10 | 124.6° | 120.0° |
| N10 | C11 | C12 | 114.8° | 109.5° |
| N10 | C11 | H111 | 110.3° | 109.4° |
| N10 | C11 | H112 | 110.3° | 109.5° |
| C12 | C11 | H111 | 110.3° | 109.5° |
| C12 | C11 | H112 | 110.3° | 109.5° |
| C11 | C12 | C13 | 112.3° | 109.5° |
| C11 | C12 | H121 | 111.2° | 109.4° |
| C11 | C12 | H122 | 111.1° | 109.5° |
| H111 | C11 | H112 | 99.9° | 109.5° |
| C13 | C12 | H121 | 111.2° | 109.5° |
| C13 | C12 | H122 | 111.2° | 109.5° |
| C12 | C13 | N14 | 117.0° | 119.6° |
| C12 | C13 | C18 | 123.4° | 119.7° |
| H121 | C12 | H122 | 99.2° | 109.4° |
| N14 | C13 | C18 | 119.6° | 120.8° |
| C13 | N14 | C15 | 122.9° | 121.8° |
| C13 | C18 | C17 | 117.7° | 119.1° |
| C13 | C18 | F18 | 121.5° | 120.4° |
| N14 | C15 | C16 | 119.3° | 120.9° |
| N14 | C15 | H15 | 119.8° | 119.5° |
| C16 | C15 | H15 | 120.9° | 119.6° |
| C15 | C16 | C17 | 119.2° | 119.1° |
| C15 | C16 | H16 | 119.8° | 120.4° |
| C17 | C16 | H16 | 120.9° | 120.5° |
| C16 | C17 | C18 | 121.3° | 118.3° |
| C16 | C17 | O17 | 117.9° | 120.8° |
| C18 | C17 | O17 | 120.6° | 120.8° |
| C17 | C18 | F18 | 120.7° | 120.5° |
| C17 | O17 | CA | 115.5° | 106.8° |
| O17 | CA | CB | 109.5° | 109.5° |
| O17 | CA | HA1 | 112.2° | 109.5° |
| O17 | CA | HA2 | 112.2° | 109.4° |
| CB | CA | HA1 | 112.2° | 109.5° |
| CB | CA | HA2 | 112.2° | 109.4° |
| CA | CB | HB1 | 109.4° | 109.5° |
| CA | CB | HB2 | 112.2° | 109.4° |
| CA | CB | HB3 | 112.2° | 109.5° |
| HA1 | CA | HA2 | 98.2° | 109.5° |
| HB1 | CB | HB2 | 112.3° | 109.5° |
| HB1 | CB | HB3 | 112.2° | 109.4° |
| HB2 | CB | HB3 | 98.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | N8 | 170.8° | 179.7° |
| C1 | N2 | C3 | C4 | 0.4° | 0.5° |
| C1 | N2 | C3 | H3 | 179.5° | 179.7° |
| N2 | C1 | C6 | C5 | 1.5° | 0.3° |
| N2 | C1 | C6 | H6 | 178.4° | 179.8° |
| N2 | C1 | N8 | C9 | 44.7° | 5.0° |
| N2 | C1 | N8 | HN8 | 170.0° | 175.0° |
| C6 | C1 | N2 | C3 | 1.1° | 0.5° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C1 | N8 | C9 | 144.7° | 174.8° |
| C6 | C1 | N8 | HN8 | 19.4° | 5.3° |
| N8 | C1 | N2 | C3 | 169.1° | 179.7° |
| N8 | C1 | C6 | C5 | 169.3° | 180.0° |
| N8 | C1 | C6 | H6 | 10.7° | 0.1° |
| C1 | N8 | C9 | HN8 | 125.3° | 179.9° |
| C1 | N8 | C9 | S9 | 138.8° | 5.4° |
| C1 | N8 | C9 | N10 | 39.9° | 174.6° |
| N2 | C3 | C4 | H3 | 180.0° | 179.8° |
| N2 | C3 | C4 | C5 | 1.6° | 0.2° |
| N2 | C3 | C4 | C7 | 175.2° | 179.7° |
| C3 | C4 | C5 | C7 | 176.9° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C3 | C4 | C5 | H5 | 178.8° | 180.0° |
| C3 | C4 | C7 | N7 | 130.1° | 111.8° |
| H3 | C3 | C4 | C5 | 178.4° | 180.0° |
| H3 | C3 | C4 | C7 | 4.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| C5 | C4 | C7 | N7 | 46.7° | 68.3° |
| C7 | C4 | C5 | C6 | 175.7° | 180.0° |
| C7 | C4 | C5 | H5 | 4.3° | 0.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| N8 | C9 | S9 | N10 | 178.5° | 179.9° |
| N8 | C9 | N10 | C11 | 87.4° | 180.0° |
| N8 | C9 | N10 | H10 | 92.6° | 0.1° |
| HN8 | N8 | C9 | S9 | 13.5° | 174.5° |
| HN8 | N8 | C9 | N10 | 165.1° | 5.5° |
| S9 | C9 | N10 | C11 | 94.0° | 0.0° |
| S9 | C9 | N10 | H10 | 86.0° | 180.0° |
| C9 | N10 | C11 | H10 | 180.0° | 179.9° |
| C9 | N10 | C11 | C12 | 169.2° | 180.0° |
| C9 | N10 | C11 | H111 | 65.6° | 60.0° |
| C9 | N10 | C11 | H112 | 43.8° | 59.9° |
| N10 | C11 | C12 | H111 | 125.3° | 120.0° |
| N10 | C11 | C12 | H112 | 125.3° | 120.0° |
| N10 | C11 | H111 | H112 | 116.1° | 120.0° |
| N10 | C11 | C12 | C13 | 31.0° | 180.0° |
| N10 | C11 | C12 | H121 | 156.2° | 60.0° |
| N10 | C11 | C12 | H122 | 94.2° | 59.9° |
| H10 | N10 | C11 | C12 | 10.9° | 0.0° |
| H10 | N10 | C11 | H111 | 114.4° | 120.0° |
| H10 | N10 | C11 | H112 | 136.2° | 120.0° |
| C12 | C11 | H111 | H112 | 116.2° | 120.0° |
| C11 | C12 | C13 | H121 | 125.2° | 120.0° |
| C11 | C12 | C13 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H122 | 117.0° | 119.9° |
| C11 | C12 | C13 | N14 | 98.7° | 90.0° |
| C11 | C12 | C13 | C18 | 83.1° | 89.6° |
| H111 | C11 | C12 | C13 | 94.3° | 60.0° |
| H111 | C11 | C12 | H121 | 31.0° | 180.0° |
| H111 | C11 | C12 | H122 | 140.5° | 60.1° |
| H112 | C11 | C12 | C13 | 156.2° | 60.0° |
| H112 | C11 | C12 | H121 | 78.5° | 60.0° |
| H112 | C11 | C12 | H122 | 31.0° | 180.0° |
| C13 | C12 | H121 | H122 | 117.1° | 120.0° |
| C12 | C13 | N14 | C18 | 178.2° | 179.6° |
| C12 | C13 | N14 | C15 | 178.2° | 180.0° |
| C12 | C13 | C18 | C17 | 177.1° | 179.7° |
| C12 | C13 | C18 | F18 | 7.3° | 0.3° |
| H121 | C12 | C13 | N14 | 136.0° | 150.0° |
| H121 | C12 | C13 | C18 | 42.1° | 30.3° |
| H122 | C12 | C13 | N14 | 26.5° | 30.1° |
| H122 | C12 | C13 | C18 | 151.7° | 150.3° |
| C13 | N14 | C15 | C16 | 0.5° | 0.0° |
| C13 | N14 | C15 | H15 | 179.5° | 179.9° |
| N14 | C13 | C18 | C17 | 1.0° | 0.7° |
| N14 | C13 | C18 | F18 | 174.6° | 180.0° |
| C18 | C13 | N14 | C15 | 0.0° | 0.4° |
| C13 | C18 | C17 | C16 | 1.6° | 0.7° |
| C13 | C18 | C17 | F18 | 175.7° | 179.3° |
| C13 | C18 | C17 | O17 | 172.6° | 179.7° |
| N14 | C15 | C16 | H15 | 179.9° | 180.0° |
| N14 | C15 | C16 | C17 | 0.1° | 0.0° |
| N14 | C15 | C16 | H16 | 179.9° | 179.9° |
| C15 | C16 | C17 | H16 | 179.9° | 179.9° |
| C15 | C16 | C17 | C18 | 1.1° | 0.4° |
| C15 | C16 | C17 | O17 | 173.2° | 180.0° |
| H15 | C15 | C16 | C17 | 180.0° | 179.9° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| C16 | C17 | C18 | O17 | 174.2° | 179.6° |
| C16 | C17 | C18 | F18 | 174.1° | 180.0° |
| C16 | C17 | O17 | CA | 80.3° | 0.1° |
| H16 | C16 | C17 | C18 | 178.9° | 179.7° |
| H16 | C16 | C17 | O17 | 6.8° | 0.1° |
| C18 | C17 | O17 | CA | 105.3° | 179.7° |
| O17 | C17 | C18 | F18 | 11.7° | 0.4° |
| C17 | O17 | CA | CB | 168.8° | 180.0° |
| C17 | O17 | CA | HA1 | 43.6° | 60.0° |
| C17 | O17 | CA | HA2 | 65.9° | 60.0° |
| O17 | CA | CB | HA1 | 125.3° | 120.0° |
| O17 | CA | CB | HA2 | 125.3° | 119.9° |
| O17 | CA | HA1 | HA2 | 118.1° | 120.0° |
| O17 | CA | CB | HB1 | 180.0° | 180.0° |
| O17 | CA | CB | HB2 | 54.7° | 60.1° |
| O17 | CA | CB | HB3 | 54.8° | 60.0° |
| CB | CA | HA1 | HA2 | 118.1° | 120.0° |
| CA | CB | HB1 | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB3 | 125.2° | 120.0° |
| CA | CB | HB2 | HB3 | 118.1° | 120.1° |
| HA1 | CA | CB | HB1 | 54.7° | 60.0° |
| HA1 | CA | CB | HB2 | 180.0° | 60.0° |
| HA1 | CA | CB | HB3 | 70.5° | 180.0° |
| HA2 | CA | CB | HB1 | 54.7° | 60.0° |
| HA2 | CA | CB | HB2 | 70.6° | 180.0° |
| HA2 | CA | CB | HB3 | 179.9° | 59.9° |
| HB1 | CB | HB2 | HB3 | 118.2° | 120.0° |
