FIP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C3 | C2 | doub | 1.34Å | 1.36Å | Aromatic |
| C3 | C3P | sing | 1.51Å | 1.49Å | |
| C9 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C2 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.33Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C3P | C2P | sing | 1.53Å | 1.51Å | |
| C3P | H3P1 | sing | 1.09Å | 1.12Å | |
| C3P | H3P2 | sing | 1.09Å | 1.11Å | |
| C2P | C1P | sing | 1.53Å | 1.52Å | |
| C2P | H2P1 | sing | 1.09Å | 1.11Å | |
| C2P | H2P2 | sing | 1.09Å | 1.12Å | |
| C1P | OP4 | sing | 1.43Å | 1.41Å | |
| C1P | H1P1 | sing | 1.09Å | 1.11Å | |
| C1P | H1P2 | sing | 1.09Å | 1.11Å | |
| P | OP1 | doub | 1.48Å | 1.49Å | |
| P | OP2 | sing | 1.61Å | 1.49Å | |
| P | OP3 | sing | 1.61Å | 1.50Å | |
| P | OP4 | sing | 1.61Å | 1.64Å | |
| OP2 | HO2 | sing | 0.97Å | 0.95Å | |
| OP3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C3 | C2 | 106.3° | 107.0° |
| C9 | C3 | C3P | 126.8° | 126.5° |
| C3 | C9 | C8 | 107.2° | 106.1° |
| C3 | C9 | C4 | 134.0° | 133.9° |
| C2 | C3 | C3P | 126.9° | 126.5° |
| C3 | C2 | N1 | 110.1° | 110.0° |
| C3 | C2 | H2 | 124.5° | 125.0° |
| C3 | C3P | C2P | 110.8° | 109.5° |
| C3 | C3P | H3P1 | 111.7° | 109.5° |
| C3 | C3P | H3P2 | 111.7° | 109.4° |
| C8 | C9 | C4 | 118.9° | 120.0° |
| C9 | C8 | N1 | 107.5° | 107.2° |
| C9 | C8 | C7 | 122.4° | 119.4° |
| C9 | C4 | C5 | 118.6° | 119.6° |
| C9 | C4 | H4 | 121.3° | 120.2° |
| N1 | C8 | C7 | 130.1° | 133.4° |
| C8 | N1 | C2 | 108.9° | 109.8° |
| C8 | N1 | HN1 | 125.4° | 125.1° |
| C8 | C7 | C6 | 117.5° | 119.9° |
| C8 | C7 | H7 | 122.2° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.2° |
| C4 | C5 | C6 | 121.0° | 120.3° |
| C4 | C5 | F | 119.3° | 119.8° |
| N1 | C2 | H2 | 125.3° | 125.0° |
| C2 | N1 | HN1 | 125.7° | 125.1° |
| C6 | C7 | H7 | 120.3° | 120.0° |
| C7 | C6 | C5 | 121.6° | 120.7° |
| C7 | C6 | H6 | 117.9° | 119.7° |
| C6 | C5 | F | 119.7° | 119.9° |
| C5 | C6 | H6 | 120.4° | 119.6° |
| C2P | C3P | H3P1 | 111.7° | 109.6° |
| C2P | C3P | H3P2 | 111.7° | 109.4° |
| C3P | C2P | C1P | 110.8° | 109.5° |
| C3P | C2P | H2P1 | 111.7° | 109.5° |
| C3P | C2P | H2P2 | 111.7° | 109.4° |
| H3P1 | C3P | H3P2 | 98.7° | 109.5° |
| C1P | C2P | H2P1 | 111.7° | 109.5° |
| C1P | C2P | H2P2 | 111.7° | 109.5° |
| C2P | C1P | OP4 | 109.0° | 109.5° |
| C2P | C1P | H1P1 | 112.4° | 109.4° |
| C2P | C1P | H1P2 | 112.4° | 109.5° |
| H2P1 | C2P | H2P2 | 98.6° | 109.5° |
| OP4 | C1P | H1P1 | 112.3° | 109.5° |
| OP4 | C1P | H1P2 | 112.3° | 109.5° |
| C1P | OP4 | P | 122.3° | 106.8° |
| H1P1 | C1P | H1P2 | 98.2° | 109.5° |
| OP1 | P | OP2 | 112.4° | 109.5° |
| OP1 | P | OP3 | 118.1° | 109.5° |
| OP1 | P | OP4 | 106.7° | 109.4° |
| OP2 | P | OP3 | 115.7° | 109.5° |
| OP2 | P | OP4 | 104.1° | 109.5° |
| P | OP2 | HO2 | 112.4° | 106.8° |
| OP3 | P | OP4 | 97.0° | 109.5° |
| P | OP3 | HO3 | 118.1° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C3 | C2 | C3P | 179.2° | 179.8° |
| C3 | C9 | C8 | C4 | 179.7° | 179.3° |
| C3 | C9 | C8 | N1 | 0.3° | 0.3° |
| C3 | C9 | C8 | C7 | 180.0° | 179.8° |
| C3 | C9 | C4 | C5 | 179.2° | 179.6° |
| C3 | C9 | C4 | H4 | 0.8° | 0.7° |
| C9 | C3 | C2 | N1 | 0.9° | 0.2° |
| C9 | C3 | C2 | H2 | 179.0° | 179.8° |
| C9 | C3 | C3P | C2P | 74.2° | 90.2° |
| C9 | C3 | C3P | H3P1 | 51.1° | 149.7° |
| C9 | C3 | C3P | H3P2 | 160.6° | 29.7° |
| C2 | C3 | C9 | C8 | 0.7° | 0.3° |
| C2 | C3 | C9 | C4 | 179.6° | 179.5° |
| C3 | C2 | N1 | C8 | 0.8° | 0.0° |
| C3 | C2 | N1 | H2 | 180.0° | 180.0° |
| C3 | C2 | N1 | HN1 | 179.2° | 180.0° |
| C2 | C3 | C3P | C2P | 104.9° | 90.1° |
| C2 | C3 | C3P | H3P1 | 129.9° | 30.0° |
| C2 | C3 | C3P | H3P2 | 20.4° | 150.0° |
| C3P | C3 | C9 | C8 | 179.9° | 179.9° |
| C3P | C3 | C9 | C4 | 0.4° | 0.7° |
| C3P | C3 | C2 | N1 | 179.9° | 180.0° |
| C3P | C3 | C2 | H2 | 0.1° | 0.1° |
| C3 | C3P | C2P | H3P1 | 125.2° | 120.0° |
| C3 | C3P | C2P | H3P2 | 125.3° | 119.9° |
| C3 | C3P | H3P1 | H3P2 | 117.7° | 120.0° |
| C3 | C3P | C2P | C1P | 67.5° | 180.0° |
| C3 | C3P | C2P | H2P1 | 57.7° | 59.9° |
| C3 | C3P | C2P | H2P2 | 167.2° | 60.1° |
| C9 | C8 | N1 | C7 | 179.7° | 179.8° |
| C8 | C9 | C4 | C5 | 0.5° | 0.5° |
| C8 | C9 | C4 | H4 | 179.5° | 179.8° |
| C9 | C8 | N1 | C2 | 0.3° | 0.2° |
| C9 | C8 | N1 | HN1 | 179.7° | 179.8° |
| C9 | C8 | C7 | C6 | 0.8° | 0.2° |
| C9 | C8 | C7 | H7 | 179.1° | 179.8° |
| C4 | C9 | C8 | N1 | 180.0° | 179.7° |
| C4 | C9 | C8 | C7 | 0.3° | 0.5° |
| C9 | C4 | C5 | H4 | 180.0° | 179.7° |
| C9 | C4 | C5 | C6 | 0.7° | 0.2° |
| C9 | C4 | C5 | F | 178.8° | 179.8° |
| C8 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C8 | N1 | C2 | H2 | 179.2° | 180.0° |
| N1 | C8 | C7 | C6 | 179.5° | 180.0° |
| N1 | C8 | C7 | H7 | 0.5° | 0.0° |
| C7 | C8 | N1 | C2 | 179.4° | 180.0° |
| C7 | C8 | N1 | HN1 | 0.6° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C8 | C7 | C6 | H6 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | F | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.3° | 179.9° |
| H4 | C4 | C5 | F | 1.2° | 0.1° |
| H2 | C2 | N1 | HN1 | 0.8° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | F | 179.3° | 180.0° |
| H7 | C7 | C6 | C5 | 179.3° | 179.9° |
| H7 | C7 | C6 | H6 | 0.6° | 0.1° |
| F | C5 | C6 | H6 | 0.7° | 0.0° |
| C2P | C3P | H3P1 | H3P2 | 117.6° | 120.0° |
| C3P | C2P | C1P | H2P1 | 125.3° | 120.1° |
| C3P | C2P | C1P | H2P2 | 125.3° | 120.0° |
| C3P | C2P | H2P1 | H2P2 | 117.6° | 120.0° |
| C3P | C2P | C1P | OP4 | 177.8° | 180.0° |
| C3P | C2P | C1P | H1P1 | 57.0° | 60.0° |
| C3P | C2P | C1P | H1P2 | 52.6° | 60.0° |
| H3P1 | C3P | C2P | C1P | 167.2° | 60.0° |
| H3P1 | C3P | C2P | H2P1 | 67.5° | 179.9° |
| H3P1 | C3P | C2P | H2P2 | 41.9° | 60.0° |
| H3P2 | C3P | C2P | C1P | 57.8° | 60.0° |
| H3P2 | C3P | C2P | H2P1 | 177.0° | 60.0° |
| H3P2 | C3P | C2P | H2P2 | 67.5° | 180.0° |
| C1P | C2P | H2P1 | H2P2 | 117.6° | 120.0° |
| C2P | C1P | OP4 | H1P1 | 125.2° | 120.0° |
| C2P | C1P | OP4 | H1P2 | 125.2° | 120.0° |
| C2P | C1P | H1P1 | H1P2 | 118.3° | 120.0° |
| C2P | C1P | OP4 | P | 173.2° | 179.9° |
| H2P1 | C2P | C1P | OP4 | 52.5° | 60.0° |
| H2P1 | C2P | C1P | H1P1 | 177.7° | 180.0° |
| H2P1 | C2P | C1P | H1P2 | 72.7° | 60.1° |
| H2P2 | C2P | C1P | OP4 | 56.9° | 60.0° |
| H2P2 | C2P | C1P | H1P1 | 68.3° | 60.0° |
| H2P2 | C2P | C1P | H1P2 | 177.9° | 179.9° |
| OP4 | C1P | H1P1 | H1P2 | 118.3° | 120.0° |
| C1P | OP4 | P | OP1 | 23.0° | 60.0° |
| C1P | OP4 | P | OP2 | 96.1° | 180.0° |
| C1P | OP4 | P | OP3 | 145.2° | 60.0° |
| H1P1 | C1P | OP4 | P | 47.9° | 60.0° |
| H1P2 | C1P | OP4 | P | 61.6° | 60.0° |
| OP1 | P | OP2 | OP3 | 139.8° | 120.0° |
| OP1 | P | OP2 | OP4 | 115.1° | 119.9° |
| OP1 | P | OP3 | OP4 | 113.2° | 120.0° |
| OP1 | P | OP2 | HO2 | 180.0° | 60.0° |
| OP1 | P | OP3 | HO3 | 180.0° | 180.0° |
| OP2 | P | OP3 | OP4 | 109.4° | 120.0° |
| OP2 | P | OP3 | HO3 | 42.5° | 60.0° |
| OP3 | P | OP2 | HO2 | 40.2° | 60.0° |
| OP4 | P | OP2 | HO2 | 64.9° | 180.0° |
| OP4 | P | OP3 | HO3 | 66.8° | 60.0° |
