IXG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| NAL | CAJ | doub | 1.31Å | 1.35Å | Aromatic |
| NAL | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| CAJ | CAS | sing | 1.40Å | 1.43Å | Aromatic |
| CAI | CAR | sing | 1.39Å | 1.41Å | Aromatic |
| CAR | NAW | sing | 1.40Å | 1.37Å | |
| N3 | C4 | doub | 1.34Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| NAD | C2 | sing | 1.38Å | 1.36Å | |
| C2 | N1 | doub | 1.33Å | 1.39Å | Aromatic |
| CAS | NAW | sing | 1.40Å | 1.37Å | |
| CAS | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| NAW | CAC | sing | 1.46Å | 1.44Å | |
| C5 | CAK | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.43Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
| C6 | NAE | sing | 1.38Å | 1.39Å | |
| CAQ | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| CAI | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.08Å | 1.08Å | |
| NAE | H10 | sing | 0.97Å | 1.00Å | |
| NAE | H11 | sing | 0.97Å | 1.00Å | |
| NAD | H12 | sing | 0.97Å | 1.00Å | |
| NAD | H13 | sing | 0.97Å | 1.00Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAQ | CAG | 119.0° | 120.1° |
| CAQ | CAF | CAH | 120.9° | 120.1° |
| CAF | CAQ | H1 | 120.5° | 119.9° |
| CAQ | CAF | H4 | 119.6° | 119.9° |
| CAQ | CAG | CAI | 119.7° | 120.1° |
| CAG | CAQ | H1 | 120.5° | 119.9° |
| CAQ | CAG | H2 | 120.1° | 120.0° |
| CAF | CAH | CAR | 120.8° | 120.0° |
| CAH | CAF | H4 | 119.6° | 120.0° |
| CAF | CAH | H5 | 119.6° | 120.0° |
| CAG | CAI | CAR | 121.3° | 120.0° |
| CAI | CAG | H2 | 120.1° | 120.0° |
| CAG | CAI | H3 | 119.3° | 120.0° |
| CAH | CAR | CAI | 118.3° | 119.8° |
| CAH | CAR | NAW | 119.8° | 120.2° |
| CAR | CAH | H5 | 119.6° | 120.0° |
| CAJ | NAL | C4 | 118.5° | 121.4° |
| NAL | CAJ | CAS | 122.9° | 121.7° |
| NAL | CAJ | H14 | 118.5° | 119.1° |
| NAL | C4 | N3 | 115.8° | 121.5° |
| NAL | C4 | C5 | 122.3° | 120.0° |
| CAJ | CAS | NAW | 121.7° | 120.2° |
| CAJ | CAS | CAK | 118.2° | 119.6° |
| CAS | CAJ | H14 | 118.6° | 119.2° |
| CAI | CAR | NAW | 121.9° | 120.0° |
| CAR | CAI | H3 | 119.3° | 120.0° |
| CAR | NAW | CAS | 120.8° | 120.0° |
| CAR | NAW | CAC | 119.7° | 120.0° |
| C4 | N3 | C2 | 117.9° | 120.5° |
| N3 | C4 | C5 | 121.8° | 118.5° |
| N3 | C2 | NAD | 114.5° | 118.5° |
| N3 | C2 | N1 | 121.8° | 122.9° |
| C4 | C5 | CAK | 119.1° | 119.4° |
| C4 | C5 | C6 | 120.6° | 118.6° |
| NAD | C2 | N1 | 123.3° | 118.5° |
| C2 | NAD | H12 | 109.5° | 120.0° |
| C2 | NAD | H13 | 109.4° | 120.0° |
| C2 | N1 | C6 | 124.0° | 121.2° |
| NAW | CAS | CAK | 120.1° | 120.2° |
| CAS | NAW | CAC | 119.5° | 120.0° |
| CAS | CAK | C5 | 119.0° | 117.9° |
| CAS | CAK | H9 | 120.5° | 121.1° |
| NAW | CAC | H6 | 109.5° | 109.4° |
| NAW | CAC | H7 | 109.4° | 109.5° |
| NAW | CAC | H8 | 109.5° | 109.5° |
| CAK | C5 | C6 | 120.2° | 122.1° |
| C5 | CAK | H9 | 120.5° | 121.0° |
| C5 | C6 | N1 | 113.5° | 118.3° |
| C5 | C6 | NAE | 122.6° | 120.9° |
| N1 | C6 | NAE | 123.7° | 120.8° |
| C6 | NAE | H10 | 109.5° | 120.0° |
| C6 | NAE | H11 | 109.5° | 120.0° |
| H6 | CAC | H7 | 109.5° | 109.5° |
| H6 | CAC | H8 | 109.5° | 109.4° |
| H7 | CAC | H8 | 109.5° | 109.5° |
| H10 | NAE | H11 | 109.5° | 120.0° |
| H12 | NAD | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAQ | CAG | H1 | 180.0° | 179.8° |
| CAQ | CAF | CAH | H4 | 180.0° | 179.9° |
| CAF | CAQ | CAG | CAI | 2.9° | 0.0° |
| CAQ | CAF | CAH | CAR | 0.8° | 0.1° |
| CAF | CAQ | CAG | H2 | 177.1° | 180.0° |
| CAQ | CAF | CAH | H5 | 179.2° | 180.0° |
| CAG | CAQ | CAF | CAH | 2.6° | 0.1° |
| CAQ | CAG | CAI | H2 | 180.0° | 179.9° |
| CAQ | CAG | CAI | CAR | 1.5° | 0.1° |
| CAQ | CAG | CAI | H3 | 178.5° | 180.0° |
| CAG | CAQ | CAF | H4 | 177.3° | 180.0° |
| CAF | CAH | CAR | H5 | 180.0° | 179.9° |
| CAF | CAH | CAR | CAI | 0.7° | 0.1° |
| CAF | CAH | CAR | NAW | 178.1° | 179.9° |
| CAH | CAF | CAQ | H1 | 177.3° | 179.7° |
| CAG | CAI | CAR | CAH | 0.3° | 0.0° |
| CAG | CAI | CAR | H3 | 180.0° | 180.0° |
| CAG | CAI | CAR | NAW | 177.7° | 180.0° |
| CAI | CAG | CAQ | H1 | 177.1° | 179.8° |
| CAH | CAR | CAI | NAW | 177.4° | 180.0° |
| CAH | CAR | NAW | CAS | 56.5° | 90.1° |
| CAH | CAR | NAW | CAC | 122.1° | 89.9° |
| CAH | CAR | CAI | H3 | 179.7° | 180.0° |
| CAR | CAH | CAF | H4 | 179.1° | 180.0° |
| NAL | CAJ | CAS | H14 | 180.0° | 179.5° |
| CAJ | NAL | C4 | N3 | 179.7° | 179.8° |
| CAJ | NAL | C4 | C5 | 2.6° | 0.3° |
| NAL | CAJ | CAS | NAW | 179.4° | 179.7° |
| NAL | CAJ | CAS | CAK | 1.5° | 0.5° |
| C4 | NAL | CAJ | CAS | 1.6° | 0.5° |
| NAL | C4 | N3 | C5 | 177.1° | 180.0° |
| NAL | C4 | N3 | C2 | 177.1° | 180.0° |
| NAL | C4 | C5 | CAK | 3.4° | 0.0° |
| NAL | C4 | C5 | C6 | 179.4° | 180.0° |
| C4 | NAL | CAJ | H14 | 178.4° | 180.0° |
| CAJ | CAS | NAW | CAR | 33.8° | 5.2° |
| CAJ | CAS | NAW | CAK | 179.2° | 179.7° |
| CAJ | CAS | NAW | CAC | 147.6° | 174.7° |
| CAJ | CAS | CAK | C5 | 2.2° | 0.2° |
| CAJ | CAS | CAK | H9 | 177.8° | 179.8° |
| CAI | CAR | NAW | CAS | 120.9° | 89.9° |
| CAI | CAR | NAW | CAC | 60.5° | 90.2° |
| CAR | CAI | CAG | H2 | 178.6° | 180.0° |
| CAI | CAR | CAH | H5 | 179.3° | 180.0° |
| CAR | NAW | CAS | CAC | 178.6° | 179.9° |
| CAR | NAW | CAS | CAK | 145.4° | 174.6° |
| NAW | CAR | CAI | H3 | 2.3° | 0.0° |
| NAW | CAR | CAH | H5 | 1.9° | 0.0° |
| CAR | NAW | CAC | H6 | 180.0° | 90.1° |
| CAR | NAW | CAC | H7 | 60.0° | 149.9° |
| CAR | NAW | CAC | H8 | 60.0° | 29.9° |
| C4 | N3 | C2 | NAD | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 6.8° | 0.0° |
| N3 | C4 | C5 | CAK | 179.6° | 179.9° |
| N3 | C4 | C5 | C6 | 2.5° | 0.0° |
| C2 | N3 | C4 | C5 | 5.8° | 0.0° |
| N3 | C2 | NAD | N1 | 173.1° | 180.0° |
| N3 | C2 | N1 | C6 | 4.7° | 0.0° |
| N3 | C2 | NAD | H12 | 0.0° | 179.9° |
| N3 | C2 | NAD | H13 | 120.0° | 0.0° |
| C4 | C5 | CAK | CAS | 3.2° | 0.0° |
| C4 | C5 | CAK | C6 | 177.2° | 179.9° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C4 | C5 | C6 | NAE | 176.5° | 180.0° |
| C4 | C5 | CAK | H9 | 176.8° | 179.9° |
| NAD | C2 | N1 | C6 | 177.2° | 180.0° |
| C2 | NAD | H12 | H13 | 120.0° | 179.9° |
| C2 | N1 | C6 | C5 | 1.1° | 0.0° |
| C2 | N1 | C6 | NAE | 175.4° | 180.0° |
| N1 | C2 | NAD | H12 | 173.1° | 0.0° |
| N1 | C2 | NAD | H13 | 53.1° | 180.0° |
| NAW | CAS | CAK | C5 | 178.6° | 180.0° |
| CAS | NAW | CAC | H6 | 1.3° | 90.0° |
| CAS | NAW | CAC | H7 | 121.3° | 30.0° |
| CAS | NAW | CAC | H8 | 118.7° | 150.0° |
| NAW | CAS | CAK | H9 | 1.4° | 0.0° |
| NAW | CAS | CAJ | H14 | 0.6° | 0.3° |
| CAK | CAS | NAW | CAC | 33.3° | 5.5° |
| CAS | CAK | C5 | H9 | 180.0° | 180.0° |
| CAS | CAK | C5 | C6 | 179.6° | 180.0° |
| CAK | CAS | CAJ | H14 | 178.5° | 180.0° |
| NAW | CAC | H6 | H7 | 120.0° | 120.0° |
| NAW | CAC | H6 | H8 | 120.0° | 120.0° |
| NAW | CAC | H7 | H8 | 120.0° | 120.1° |
| CAK | C5 | C6 | N1 | 177.2° | 179.9° |
| CAK | C5 | C6 | NAE | 0.6° | 0.1° |
| C5 | C6 | N1 | NAE | 176.5° | 180.0° |
| C6 | C5 | CAK | H9 | 0.4° | 0.0° |
| C5 | C6 | NAE | H10 | 176.2° | 0.0° |
| C5 | C6 | NAE | H11 | 63.8° | 180.0° |
| N1 | C6 | NAE | H10 | 0.0° | 180.0° |
| N1 | C6 | NAE | H11 | 120.0° | 0.0° |
| C6 | NAE | H10 | H11 | 120.0° | 180.0° |
| H1 | CAQ | CAG | H2 | 2.9° | 0.3° |
| H1 | CAQ | CAF | H4 | 2.7° | 0.2° |
| H2 | CAG | CAI | H3 | 1.5° | 0.0° |
| H4 | CAF | CAH | H5 | 0.8° | 0.1° |
| H6 | CAC | H7 | H8 | 120.0° | 120.0° |
