KAT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAN | CAM | doub | 1.21Å | 1.27Å | |
| CAH | CAG | sing | 1.53Å | 1.55Å | |
| CAH | NAL | sing | 1.47Å | 1.43Å | |
| CAG | NAK | sing | 1.47Å | 1.47Å | |
| CAM | NAL | sing | 1.35Å | 1.35Å | |
| NAL | CAI | sing | 1.47Å | 1.47Å | |
| CAE | CAD | doub | 1.38Å | 1.41Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.38Å | Aromatic |
| NAK | CAF | sing | 1.40Å | 1.44Å | |
| NAK | CAJ | sing | 1.47Å | 1.48Å | |
| CAD | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAA | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAJ | sing | 1.53Å | 1.55Å | |
| CAC | CAB | doub | 1.38Å | 1.38Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | H1 | sing | 1.09Å | 1.10Å | |
| CAG | H2 | sing | 1.09Å | 1.10Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.08Å | 1.08Å | |
| CAB | H11 | sing | 1.08Å | 1.08Å | |
| CAC | H12 | sing | 1.08Å | 1.08Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| CAE | H14 | sing | 1.08Å | 1.08Å | |
| CAM | N1 | sing | 1.35Å | 212.99Å | |
| N1 | C2 | sing | 1.37Å | 0.00Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 0.00Å | Aromatic |
| C1 | N3 | sing | 1.34Å | 0.00Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 0.00Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 0.00Å | Aromatic |
| C2 | H5 | sing | 1.08Å | 0.00Å | |
| C1 | H15 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAN | CAM | NAL | 122.6° | 120.0° |
| OAN | CAM | N1 | 15.5° | 120.1° |
| CAG | CAH | NAL | 110.4° | 108.5° |
| CAH | CAG | NAK | 109.0° | 109.3° |
| CAH | CAG | H1 | 109.6° | 109.5° |
| CAH | CAG | H2 | 109.6° | 109.5° |
| CAG | CAH | H3 | 109.2° | 109.7° |
| CAG | CAH | H4 | 109.2° | 109.6° |
| CAH | NAL | CAM | 126.3° | 120.9° |
| CAH | NAL | CAI | 112.8° | 118.2° |
| NAL | CAH | H3 | 109.2° | 109.6° |
| NAL | CAH | H4 | 109.3° | 109.6° |
| CAG | NAK | CAF | 118.3° | 111.0° |
| CAG | NAK | CAJ | 110.2° | 111.2° |
| NAK | CAG | H1 | 109.6° | 109.5° |
| NAK | CAG | H2 | 109.6° | 109.5° |
| CAM | NAL | CAI | 120.8° | 120.9° |
| NAL | CAM | N1 | 108.2° | 119.9° |
| NAL | CAI | CAJ | 110.4° | 108.5° |
| NAL | CAI | H6 | 109.2° | 109.6° |
| NAL | CAI | H7 | 109.2° | 109.6° |
| CAD | CAE | CAF | 121.6° | 119.9° |
| CAE | CAD | CAC | 119.8° | 120.1° |
| CAE | CAD | H13 | 120.1° | 120.0° |
| CAD | CAE | H14 | 119.2° | 120.0° |
| CAE | CAF | NAK | 123.7° | 120.1° |
| CAE | CAF | CAA | 117.9° | 119.8° |
| CAF | CAE | H14 | 119.2° | 120.0° |
| CAF | NAK | CAJ | 118.2° | 111.0° |
| NAK | CAF | CAA | 118.4° | 120.1° |
| NAK | CAJ | CAI | 111.2° | 109.3° |
| NAK | CAJ | H8 | 109.0° | 109.4° |
| NAK | CAJ | H9 | 109.0° | 109.6° |
| CAD | CAC | CAB | 119.4° | 120.1° |
| CAD | CAC | H12 | 120.3° | 119.9° |
| CAC | CAD | H13 | 120.1° | 119.9° |
| CAF | CAA | CAB | 121.2° | 119.9° |
| CAF | CAA | H10 | 119.4° | 120.0° |
| CAJ | CAI | H6 | 109.3° | 109.7° |
| CAJ | CAI | H7 | 109.3° | 109.6° |
| CAI | CAJ | H8 | 109.0° | 109.5° |
| CAI | CAJ | H9 | 109.1° | 109.5° |
| CAC | CAB | CAA | 120.1° | 120.1° |
| CAC | CAB | H11 | 120.0° | 119.9° |
| CAB | CAC | H12 | 120.3° | 120.0° |
| CAB | CAA | H10 | 119.4° | 120.1° |
| CAA | CAB | H11 | 119.9° | 120.0° |
| H1 | CAG | H2 | 109.5° | 109.5° |
| H3 | CAH | H4 | 109.5° | 109.7° |
| H6 | CAI | H7 | 109.5° | 109.9° |
| H8 | CAJ | H9 | 109.5° | 109.5° |
| CAM | N1 | C2 | 90.0° | 126.8° |
| CAM | N1 | N2 | 90.0° | 126.9° |
| N1 | C2 | C1 | 90.0° | 106.7° |
| C2 | N1 | N2 | 90.0° | 106.3° |
| N1 | C2 | H5 | 90.0° | 126.7° |
| C2 | C1 | N3 | 90.0° | 109.0° |
| C1 | C2 | H5 | 90.0° | 126.6° |
| C2 | C1 | H15 | 90.0° | 125.5° |
| C1 | N3 | N2 | 90.0° | 110.0° |
| N3 | C1 | H15 | 90.0° | 125.5° |
| N3 | N2 | N1 | 90.0° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAN | CAM | NAL | CAH | 3.8° | 1.6° |
| OAN | CAM | NAL | N1 | 6.3° | 179.9° |
| OAN | CAM | NAL | CAI | 179.5° | 178.5° |
| OAN | CAM | N1 | C2 | 90.0° | 6.6° |
| OAN | CAM | N1 | N2 | 90.0° | 173.7° |
| CAG | CAH | NAL | H3 | 120.1° | 119.8° |
| CAG | CAH | NAL | H4 | 120.2° | 119.7° |
| CAH | CAG | NAK | H1 | 119.9° | 120.0° |
| CAH | CAG | NAK | H2 | 119.9° | 120.0° |
| CAG | CAH | NAL | CAM | 118.8° | 128.7° |
| CAG | CAH | NAL | CAI | 58.2° | 51.2° |
| CAH | CAG | NAK | CAF | 160.6° | 172.7° |
| CAH | CAG | NAK | CAJ | 59.1° | 63.1° |
| CAH | CAG | H1 | H2 | 120.2° | 120.1° |
| CAG | CAH | H3 | H4 | 119.6° | 120.5° |
| NAL | CAH | CAG | NAK | 59.9° | 53.9° |
| CAH | NAL | CAM | CAI | 176.7° | 180.0° |
| CAH | NAL | CAI | CAJ | 54.5° | 51.2° |
| NAL | CAH | CAG | H1 | 60.0° | 66.1° |
| NAL | CAH | CAG | H2 | 179.8° | 173.8° |
| NAL | CAH | H3 | H4 | 119.6° | 120.4° |
| CAH | NAL | CAI | H6 | 65.7° | 68.5° |
| CAH | NAL | CAI | H7 | 174.6° | 170.9° |
| CAH | NAL | CAM | N1 | 2.5° | 178.5° |
| CAG | NAK | CAF | CAE | 3.6° | 0.3° |
| CAG | NAK | CAF | CAJ | 137.1° | 124.3° |
| CAG | NAK | CAF | CAA | 176.1° | 180.0° |
| CAG | NAK | CAJ | CAI | 56.6° | 63.1° |
| NAK | CAG | H1 | H2 | 120.2° | 120.0° |
| NAK | CAG | CAH | H3 | 60.2° | 65.9° |
| NAK | CAG | CAH | H4 | 179.9° | 173.5° |
| CAG | NAK | CAJ | H8 | 63.6° | 177.0° |
| CAG | NAK | CAJ | H9 | 176.9° | 56.9° |
| CAM | NAL | CAI | CAJ | 122.7° | 128.7° |
| CAM | NAL | CAH | H3 | 121.1° | 111.5° |
| CAM | NAL | CAH | H4 | 1.4° | 9.0° |
| CAM | NAL | CAI | H6 | 117.1° | 111.5° |
| CAM | NAL | CAI | H7 | 2.6° | 9.1° |
| NAL | CAM | N1 | C2 | 90.0° | 173.4° |
| NAL | CAM | N1 | N2 | 90.0° | 6.3° |
| NAL | CAI | CAJ | NAK | 52.9° | 53.9° |
| NAL | CAI | CAJ | H6 | 120.1° | 119.7° |
| NAL | CAI | CAJ | H7 | 120.1° | 119.6° |
| CAI | NAL | CAH | H3 | 61.9° | 68.6° |
| CAI | NAL | CAH | H4 | 178.3° | 170.9° |
| NAL | CAI | H6 | H7 | 119.5° | 120.5° |
| NAL | CAI | CAJ | H8 | 67.3° | 173.8° |
| NAL | CAI | CAJ | H9 | 173.2° | 66.1° |
| CAI | NAL | CAM | N1 | 174.3° | 1.5° |
| CAD | CAE | CAF | H14 | 180.0° | 179.5° |
| CAD | CAE | CAF | NAK | 179.8° | 179.8° |
| CAE | CAD | CAC | H13 | 180.0° | 179.8° |
| CAD | CAE | CAF | CAA | 0.0° | 0.5° |
| CAE | CAD | CAC | CAB | 0.5° | 0.2° |
| CAE | CAD | CAC | H12 | 179.5° | 179.8° |
| CAE | CAF | NAK | CAA | 179.8° | 179.7° |
| CAE | CAF | NAK | CAJ | 133.5° | 124.0° |
| CAF | CAE | CAD | CAC | 0.3° | 0.5° |
| CAE | CAF | CAA | CAB | 0.1° | 0.2° |
| CAE | CAF | CAA | H10 | 179.9° | 179.7° |
| CAF | CAE | CAD | H13 | 179.7° | 179.7° |
| CAF | NAK | CAJ | CAI | 163.0° | 172.7° |
| NAK | CAF | CAA | CAB | 179.9° | 180.0° |
| CAF | NAK | CAG | H1 | 79.4° | 67.3° |
| CAF | NAK | CAG | H2 | 40.7° | 52.8° |
| CAF | NAK | CAJ | H8 | 76.7° | 52.8° |
| CAF | NAK | CAJ | H9 | 42.7° | 67.3° |
| NAK | CAF | CAA | H10 | 0.1° | 0.0° |
| NAK | CAF | CAE | H14 | 0.2° | 0.3° |
| CAJ | NAK | CAF | CAA | 46.7° | 55.8° |
| NAK | CAJ | CAI | H8 | 120.2° | 119.9° |
| NAK | CAJ | CAI | H9 | 120.3° | 120.0° |
| CAJ | NAK | CAG | H1 | 60.9° | 56.9° |
| CAJ | NAK | CAG | H2 | 179.0° | 176.9° |
| NAK | CAJ | CAI | H6 | 67.2° | 65.8° |
| NAK | CAJ | CAI | H7 | 173.1° | 173.5° |
| NAK | CAJ | H8 | H9 | 119.2° | 120.1° |
| CAD | CAC | CAB | H12 | 180.0° | 180.0° |
| CAD | CAC | CAB | CAA | 0.4° | 0.0° |
| CAD | CAC | CAB | H11 | 179.6° | 180.0° |
| CAC | CAD | CAE | H14 | 179.7° | 180.0° |
| CAF | CAA | CAB | CAC | 0.1° | 0.0° |
| CAF | CAA | CAB | H10 | 180.0° | 180.0° |
| CAF | CAA | CAB | H11 | 179.9° | 180.0° |
| CAA | CAF | CAE | H14 | 180.0° | 180.0° |
| CAJ | CAI | H6 | H7 | 119.6° | 120.5° |
| CAI | CAJ | H8 | H9 | 119.2° | 120.1° |
| CAC | CAB | CAA | H11 | 180.0° | 180.0° |
| CAC | CAB | CAA | H10 | 179.9° | 180.0° |
| CAB | CAC | CAD | H13 | 179.5° | 180.0° |
| CAA | CAB | CAC | H12 | 179.6° | 180.0° |
| H1 | CAG | CAH | H3 | 179.8° | 174.1° |
| H1 | CAG | CAH | H4 | 60.1° | 53.6° |
| H2 | CAG | CAH | H3 | 59.7° | 54.0° |
| H2 | CAG | CAH | H4 | 60.0° | 66.5° |
| H6 | CAI | CAJ | H8 | 172.6° | 54.1° |
| H6 | CAI | CAJ | H9 | 53.1° | 174.2° |
| H7 | CAI | CAJ | H8 | 52.8° | 66.6° |
| H7 | CAI | CAJ | H9 | 66.7° | 53.5° |
| H10 | CAA | CAB | H11 | 0.1° | 0.0° |
| H11 | CAB | CAC | H12 | 0.4° | 0.0° |
| H12 | CAC | CAD | H13 | 0.5° | 0.0° |
| H13 | CAD | CAE | H14 | 0.3° | 0.2° |
| CAM | N1 | C2 | N2 | 90.0° | 179.8° |
| CAM | N1 | C2 | C1 | 90.0° | 180.0° |
| CAM | N1 | N2 | N3 | 90.0° | 179.8° |
| CAM | N1 | C2 | H5 | 90.0° | 0.0° |
| N1 | C2 | C1 | H5 | 90.0° | 180.0° |
| N1 | C2 | C1 | N3 | 90.0° | 0.0° |
| C2 | N1 | N2 | N3 | 90.0° | 0.4° |
| N1 | C2 | C1 | H15 | 90.0° | 180.0° |
| C2 | C1 | N3 | H15 | 90.0° | 180.0° |
| C2 | C1 | N3 | N2 | 90.0° | 0.3° |
| C1 | C2 | N1 | N2 | 90.0° | 0.3° |
| C1 | N3 | N2 | N1 | 90.0° | 0.5° |
| N3 | C1 | C2 | H5 | 90.0° | 180.0° |
| N2 | N3 | C1 | H15 | 90.0° | 179.7° |
| N2 | N1 | C2 | H5 | 90.0° | 179.8° |
| H5 | C2 | C1 | H15 | 90.0° | 0.0° |
