IFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAT | sing | 1.38Å | 1.41Å | Aromatic |
| CAE | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAT | CAL | sing | 1.51Å | 1.41Å | |
| CAT | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| OAD | CAK | sing | 1.43Å | 1.43Å | |
| CAL | CAY | sing | 1.53Å | 1.55Å | |
| CAF | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | CAY | sing | 1.53Å | 1.55Å | |
| CAY | NAP | sing | 1.47Å | 1.48Å | |
| NAP | CAR | sing | 1.35Å | 1.35Å | |
| C6 | N5 | doub | 1.32Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C4A | sing | 1.33Å | 1.35Å | Aromatic |
| O4 | C4 | doub | 1.22Å | 1.23Å | |
| CAR | C7 | sing | 1.48Å | 1.40Å | |
| CAR | OAB | doub | 1.21Å | 1.23Å | |
| C7 | N8 | doub | 1.33Å | 1.35Å | Aromatic |
| C4A | C4 | sing | 1.48Å | 1.40Å | |
| C4A | C8A | doub | 1.42Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.40Å | |
| N8 | C8A | sing | 1.33Å | 1.34Å | Aromatic |
| C8A | N1 | sing | 1.35Å | 1.34Å | |
| N3 | C2 | sing | 1.36Å | 1.40Å | |
| N1 | C2 | doub | 1.31Å | 1.34Å | |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAG | H7 | sing | 1.08Å | 1.08Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAY | H11 | sing | 1.09Å | 1.10Å | |
| CAK | H12 | sing | 1.09Å | 1.10Å | |
| CAK | H13 | sing | 1.09Å | 1.10Å | |
| OAD | H14 | sing | 0.97Å | 0.95Å | |
| NAP | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAG | CAE | 119.4° | 120.0° |
| CAG | CAI | CAT | 120.6° | 120.0° |
| CAI | CAG | H7 | 120.3° | 120.0° |
| CAG | CAI | H8 | 119.7° | 119.9° |
| CAG | CAE | CAF | 120.6° | 120.0° |
| CAG | CAE | H6 | 119.7° | 120.0° |
| CAE | CAG | H7 | 120.3° | 120.0° |
| CAI | CAT | CAL | 119.6° | 120.0° |
| CAI | CAT | CAH | 119.5° | 120.1° |
| CAT | CAI | H8 | 119.7° | 120.1° |
| CAE | CAF | CAH | 119.8° | 120.0° |
| CAE | CAF | H5 | 120.1° | 120.0° |
| CAF | CAE | H6 | 119.7° | 120.0° |
| CAL | CAT | CAH | 120.9° | 120.0° |
| CAT | CAL | CAY | 113.5° | 109.5° |
| CAT | CAL | H9 | 108.5° | 109.4° |
| CAT | CAL | H10 | 108.4° | 109.5° |
| CAT | CAH | CAF | 120.2° | 119.9° |
| CAT | CAH | H4 | 119.9° | 120.0° |
| OAD | CAK | CAY | 110.3° | 109.5° |
| OAD | CAK | H12 | 109.3° | 109.5° |
| OAD | CAK | H13 | 109.3° | 109.5° |
| CAK | OAD | H14 | 109.5° | 114.0° |
| CAL | CAY | CAK | 111.9° | 109.5° |
| CAL | CAY | NAP | 111.1° | 109.5° |
| CAY | CAL | H9 | 108.4° | 109.5° |
| CAY | CAL | H10 | 108.4° | 109.5° |
| CAL | CAY | H11 | 108.1° | 109.5° |
| CAF | CAH | H4 | 119.9° | 120.0° |
| CAH | CAF | H5 | 120.1° | 120.0° |
| CAK | CAY | NAP | 108.6° | 109.5° |
| CAK | CAY | H11 | 108.1° | 109.5° |
| CAY | CAK | H12 | 109.3° | 109.5° |
| CAY | CAK | H13 | 109.3° | 109.4° |
| CAY | NAP | CAR | 122.2° | 120.0° |
| NAP | CAY | H11 | 108.9° | 109.4° |
| CAY | NAP | H15 | 118.9° | 119.9° |
| NAP | CAR | C7 | 117.4° | 120.0° |
| NAP | CAR | OAB | 122.2° | 120.0° |
| CAR | NAP | H15 | 118.9° | 120.1° |
| N5 | C6 | C7 | 120.3° | 120.4° |
| C6 | N5 | C4A | 119.2° | 119.7° |
| N5 | C6 | H1 | 119.8° | 119.7° |
| C6 | C7 | CAR | 123.2° | 119.8° |
| C6 | C7 | N8 | 118.5° | 120.5° |
| C7 | C6 | H1 | 119.9° | 119.8° |
| N5 | C4A | C4 | 121.6° | 121.7° |
| N5 | C4A | C8A | 119.5° | 120.3° |
| O4 | C4 | C4A | 122.1° | 121.3° |
| O4 | C4 | N3 | 118.9° | 121.3° |
| C7 | CAR | OAB | 119.2° | 120.0° |
| CAR | C7 | N8 | 118.2° | 119.8° |
| C7 | N8 | C8A | 121.7° | 119.6° |
| C4 | C4A | C8A | 118.9° | 118.0° |
| C4A | C4 | N3 | 119.1° | 117.5° |
| C4A | C8A | N8 | 120.7° | 119.5° |
| C4A | C8A | N1 | 120.3° | 119.1° |
| C4 | N3 | C2 | 119.6° | 120.4° |
| C4 | N3 | H16 | 120.2° | 119.8° |
| N8 | C8A | N1 | 118.9° | 121.4° |
| C8A | N1 | C2 | 122.3° | 121.8° |
| N3 | C2 | N1 | 119.8° | 123.2° |
| N3 | C2 | N2 | 119.8° | 118.4° |
| C2 | N3 | H16 | 120.2° | 119.8° |
| N1 | C2 | N2 | 120.5° | 118.4° |
| C2 | N2 | H2 | 120.0° | 119.9° |
| C2 | N2 | H3 | 120.0° | 120.0° |
| H2 | N2 | H3 | 120.0° | 120.0° |
| H9 | CAL | H10 | 109.5° | 109.5° |
| H12 | CAK | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAG | CAE | H7 | 180.0° | 179.9° |
| CAG | CAI | CAT | H8 | 180.0° | 179.9° |
| CAI | CAG | CAE | CAF | 0.1° | 0.1° |
| CAG | CAI | CAT | CAL | 179.7° | 179.9° |
| CAG | CAI | CAT | CAH | 0.5° | 0.4° |
| CAI | CAG | CAE | H6 | 179.9° | 179.9° |
| CAE | CAG | CAI | CAT | 0.3° | 0.1° |
| CAG | CAE | CAF | H6 | 180.0° | 180.0° |
| CAG | CAE | CAF | CAH | 0.1° | 0.0° |
| CAG | CAE | CAF | H5 | 179.9° | 179.9° |
| CAE | CAG | CAI | H8 | 179.7° | 180.0° |
| CAI | CAT | CAL | CAH | 179.2° | 179.5° |
| CAI | CAT | CAL | CAY | 107.2° | 90.0° |
| CAI | CAT | CAH | CAF | 0.5° | 0.5° |
| CAI | CAT | CAH | H4 | 179.5° | 179.8° |
| CAT | CAI | CAG | H7 | 179.7° | 180.0° |
| CAI | CAT | CAL | H9 | 13.4° | 150.0° |
| CAI | CAT | CAL | H10 | 132.2° | 30.0° |
| CAE | CAF | CAH | CAT | 0.3° | 0.3° |
| CAE | CAF | CAH | H5 | 180.0° | 179.9° |
| CAE | CAF | CAH | H4 | 179.7° | 180.0° |
| CAF | CAE | CAG | H7 | 179.9° | 179.8° |
| CAT | CAL | CAY | H9 | 120.6° | 119.9° |
| CAT | CAL | CAY | H10 | 120.6° | 120.0° |
| CAL | CAT | CAH | CAF | 179.7° | 180.0° |
| CAT | CAL | CAY | CAK | 59.8° | 175.0° |
| CAT | CAL | CAY | NAP | 178.6° | 65.0° |
| CAL | CAT | CAH | H4 | 0.3° | 0.3° |
| CAL | CAT | CAI | H8 | 0.3° | 0.2° |
| CAT | CAL | H9 | H10 | 118.2° | 120.0° |
| CAT | CAL | CAY | H11 | 59.2° | 55.0° |
| CAH | CAT | CAL | CAY | 73.6° | 90.5° |
| CAT | CAH | CAF | H4 | 180.0° | 179.7° |
| CAT | CAH | CAF | H5 | 179.7° | 179.8° |
| CAH | CAT | CAI | H8 | 179.5° | 179.7° |
| CAH | CAT | CAL | H9 | 165.8° | 29.5° |
| CAH | CAT | CAL | H10 | 47.0° | 149.5° |
| OAD | CAK | CAY | CAL | 68.7° | 55.0° |
| OAD | CAK | CAY | H12 | 120.1° | 120.0° |
| OAD | CAK | CAY | H13 | 120.1° | 120.0° |
| OAD | CAK | CAY | NAP | 54.3° | 65.0° |
| OAD | CAK | CAY | H11 | 172.3° | 175.0° |
| OAD | CAK | H12 | H13 | 119.6° | 120.0° |
| CAL | CAY | CAK | NAP | 123.0° | 120.0° |
| CAL | CAY | CAK | H11 | 119.0° | 120.0° |
| CAL | CAY | NAP | H11 | 119.0° | 120.0° |
| CAL | CAY | NAP | CAR | 155.3° | 155.0° |
| CAY | CAL | H9 | H10 | 118.1° | 120.0° |
| CAL | CAY | CAK | H12 | 51.4° | 175.0° |
| CAL | CAY | CAK | H13 | 171.1° | 65.0° |
| CAL | CAY | NAP | H15 | 24.7° | 25.0° |
| CAH | CAF | CAE | H6 | 179.9° | 180.0° |
| CAK | CAY | NAP | H11 | 117.6° | 120.0° |
| CAK | CAY | NAP | CAR | 81.2° | 85.0° |
| CAK | CAY | CAL | H9 | 60.8° | 55.0° |
| CAK | CAY | CAL | H10 | 179.6° | 65.0° |
| CAY | CAK | H12 | H13 | 119.6° | 120.0° |
| CAY | CAK | OAD | H14 | 180.0° | 179.9° |
| CAK | CAY | NAP | H15 | 98.8° | 95.0° |
| CAY | NAP | CAR | H15 | 180.0° | 180.0° |
| CAY | NAP | CAR | C7 | 173.7° | 180.0° |
| CAY | NAP | CAR | OAB | 5.8° | 0.0° |
| NAP | CAY | CAL | H9 | 60.8° | 175.1° |
| NAP | CAY | CAL | H10 | 58.0° | 55.0° |
| NAP | CAY | CAK | H12 | 174.4° | 55.0° |
| NAP | CAY | CAK | H13 | 65.9° | 175.0° |
| NAP | CAR | C7 | C6 | 13.4° | 180.0° |
| NAP | CAR | C7 | OAB | 168.3° | 180.0° |
| NAP | CAR | C7 | N8 | 163.3° | 0.5° |
| CAR | NAP | CAY | H11 | 36.3° | 35.0° |
| N5 | C6 | C7 | H1 | 180.0° | 180.0° |
| N5 | C6 | C7 | CAR | 177.5° | 180.0° |
| N5 | C6 | C7 | N8 | 0.7° | 0.5° |
| C6 | N5 | C4A | C4 | 179.3° | 180.0° |
| C6 | N5 | C4A | C8A | 0.8° | 0.2° |
| C7 | C6 | N5 | C4A | 0.7° | 0.1° |
| C6 | C7 | CAR | N8 | 176.7° | 179.5° |
| C6 | C7 | CAR | OAB | 178.3° | 0.0° |
| C6 | C7 | N8 | C8A | 0.9° | 0.7° |
| N5 | C4A | C4 | O4 | 0.3° | 0.1° |
| N5 | C4A | C4 | C8A | 179.9° | 179.8° |
| N5 | C4A | C4 | N3 | 179.6° | 180.0° |
| N5 | C4A | C8A | N8 | 0.9° | 0.0° |
| N5 | C4A | C8A | N1 | 179.4° | 179.9° |
| C4A | N5 | C6 | H1 | 179.3° | 179.9° |
| O4 | C4 | C4A | N3 | 179.3° | 180.0° |
| O4 | C4 | C4A | C8A | 179.6° | 179.8° |
| O4 | C4 | N3 | C2 | 179.7° | 180.0° |
| O4 | C4 | N3 | H16 | 0.3° | 0.0° |
| CAR | C7 | N8 | C8A | 177.7° | 179.8° |
| CAR | C7 | C6 | H1 | 2.5° | 0.0° |
| C7 | CAR | NAP | H15 | 6.3° | 0.0° |
| OAB | CAR | C7 | N8 | 5.0° | 179.5° |
| OAB | CAR | NAP | H15 | 174.3° | 180.0° |
| C7 | N8 | C8A | C4A | 1.0° | 0.4° |
| C7 | N8 | C8A | N1 | 179.4° | 179.5° |
| N8 | C7 | C6 | H1 | 179.2° | 179.5° |
| C4 | C4A | C8A | N8 | 179.1° | 179.8° |
| C4 | C4A | C8A | N1 | 0.5° | 0.2° |
| C4A | C4 | N3 | C2 | 0.4° | 0.1° |
| C4A | C4 | N3 | H16 | 179.6° | 180.0° |
| C8A | C4A | C4 | N3 | 0.3° | 0.2° |
| C4A | C8A | N8 | N1 | 179.6° | 179.9° |
| C4A | C8A | N1 | C2 | 0.8° | 0.1° |
| C4 | N3 | C2 | H16 | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 0.7° | 0.2° |
| C4 | N3 | C2 | N2 | 179.7° | 180.0° |
| N8 | C8A | N1 | C2 | 178.8° | 180.0° |
| C8A | N1 | C2 | N3 | 0.9° | 0.2° |
| C8A | N1 | C2 | N2 | 179.4° | 180.0° |
| N3 | C2 | N1 | N2 | 179.7° | 179.8° |
| N3 | C2 | N2 | H2 | 179.7° | 179.7° |
| N3 | C2 | N2 | H3 | 0.3° | 0.2° |
| N1 | C2 | N2 | H2 | 0.0° | 0.1° |
| N1 | C2 | N2 | H3 | 180.0° | 180.0° |
| N1 | C2 | N3 | H16 | 179.4° | 179.8° |
| C2 | N2 | H2 | H3 | 180.0° | 180.0° |
| N2 | C2 | N3 | H16 | 0.3° | 0.0° |
| H4 | CAH | CAF | H5 | 0.3° | 0.0° |
| H5 | CAF | CAE | H6 | 0.1° | 0.0° |
| H6 | CAE | CAG | H7 | 0.1° | 0.2° |
| H7 | CAG | CAI | H8 | 0.3° | 0.1° |
| H9 | CAL | CAY | H11 | 179.8° | 65.0° |
| H10 | CAL | CAY | H11 | 61.4° | 175.0° |
| H11 | CAY | CAK | H12 | 67.5° | 64.9° |
| H11 | CAY | CAK | H13 | 52.2° | 55.0° |
| H11 | CAY | NAP | H15 | 143.6° | 145.0° |
| H12 | CAK | OAD | H14 | 59.8° | 60.0° |
| H13 | CAK | OAD | H14 | 59.9° | 60.0° |
