KTD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | doub | 1.27Å | 1.31Å | Aromatic |
| N1 | SAP | sing | 1.57Å | 1.66Å | Aromatic |
| N2 | CAU | sing | 1.34Å | 1.36Å | Aromatic |
| SAP | CAV | sing | 1.77Å | 1.77Å | Aromatic |
| CAU | CAV | doub | 1.41Å | 1.36Å | Aromatic |
| CAU | CAI | sing | 1.41Å | 1.34Å | Aromatic |
| CAV | CAJ | sing | 1.38Å | 1.36Å | Aromatic |
| CAI | CAH | doub | 1.36Å | 1.39Å | Aromatic |
| CAJ | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAS | sing | 1.40Å | 1.40Å | Aromatic |
| CAS | N3 | sing | 1.40Å | 1.36Å | |
| OAB | CAR | doub | 1.22Å | 1.23Å | |
| N3 | CAR | sing | 1.35Å | 1.37Å | |
| CAR | N | sing | 1.35Å | 1.35Å | |
| N | CA | sing | 1.47Å | 1.48Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | CAT | sing | 1.47Å | 1.40Å | |
| CAG | CAT | doub | 1.40Å | 1.40Å | Aromatic |
| CAG | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAF | sing | 1.40Å | 1.41Å | Aromatic |
| CAE | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| CAH | H3 | sing | 1.08Å | 1.08Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| CA | H6 | sing | 1.09Å | 1.10Å | |
| CA | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAD | H9 | sing | 1.08Å | 1.08Å | |
| CAC | H10 | sing | 1.08Å | 1.08Å | |
| CAE | H11 | sing | 1.08Å | 1.08Å | |
| CAG | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | SAP | 108.5° | 110.5° |
| N1 | N2 | CAU | 117.9° | 120.0° |
| N1 | SAP | CAV | 94.3° | 95.5° |
| N2 | CAU | CAV | 113.5° | 110.1° |
| N2 | CAU | CAI | 127.3° | 131.9° |
| SAP | CAV | CAU | 105.8° | 103.9° |
| SAP | CAV | CAJ | 132.1° | 134.8° |
| CAV | CAU | CAI | 119.1° | 118.0° |
| CAU | CAV | CAJ | 122.1° | 121.2° |
| CAU | CAI | CAH | 121.2° | 120.3° |
| CAU | CAI | H2 | 119.4° | 119.9° |
| CAV | CAJ | CAS | 120.7° | 119.4° |
| CAV | CAJ | H1 | 119.6° | 120.3° |
| CAI | CAH | CAS | 120.4° | 121.2° |
| CAH | CAI | H2 | 119.4° | 119.9° |
| CAI | CAH | H3 | 119.8° | 119.4° |
| CAJ | CAS | CAH | 116.5° | 119.9° |
| CAJ | CAS | N3 | 126.9° | 120.1° |
| CAS | CAJ | H1 | 119.7° | 120.3° |
| CAH | CAS | N3 | 116.6° | 120.1° |
| CAS | CAH | H3 | 119.8° | 119.4° |
| CAS | N3 | CAR | 127.5° | 120.0° |
| CAS | N3 | H4 | 116.2° | 120.0° |
| OAB | CAR | N3 | 124.5° | 120.0° |
| OAB | CAR | N | 120.6° | 120.1° |
| N3 | CAR | N | 114.9° | 120.0° |
| CAR | N3 | H4 | 116.3° | 120.0° |
| CAR | N | CA | 124.4° | 119.9° |
| CAR | N | H5 | 117.8° | 120.0° |
| N | CA | C | 113.0° | 109.4° |
| CA | N | H5 | 117.8° | 120.0° |
| N | CA | H6 | 108.6° | 109.4° |
| N | CA | H7 | 108.6° | 109.4° |
| CA | C | O | 121.0° | 120.0° |
| CA | C | CAT | 117.5° | 120.0° |
| C | CA | H6 | 108.6° | 109.4° |
| C | CA | H7 | 108.6° | 109.5° |
| O | C | CAT | 121.5° | 120.0° |
| C | CAT | CAG | 121.3° | 120.2° |
| C | CAT | CAF | 119.8° | 120.2° |
| CAT | CAG | CAE | 120.4° | 119.8° |
| CAG | CAT | CAF | 118.9° | 119.7° |
| CAT | CAG | H12 | 119.8° | 120.1° |
| CAG | CAE | CAC | 120.6° | 120.2° |
| CAG | CAE | H11 | 119.7° | 120.0° |
| CAE | CAG | H12 | 119.8° | 120.1° |
| CAT | CAF | CAD | 120.6° | 119.8° |
| CAT | CAF | H8 | 119.7° | 120.1° |
| CAE | CAC | CAD | 119.6° | 120.3° |
| CAE | CAC | H10 | 120.2° | 119.8° |
| CAC | CAE | H11 | 119.7° | 119.9° |
| CAF | CAD | CAC | 120.0° | 120.2° |
| CAD | CAF | H8 | 119.7° | 120.1° |
| CAF | CAD | H9 | 120.0° | 119.9° |
| CAC | CAD | H9 | 120.0° | 119.9° |
| CAD | CAC | H10 | 120.2° | 119.9° |
| H6 | CA | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | SAP | CAV | 0.5° | 0.0° |
| N1 | N2 | CAU | CAV | 0.1° | 0.0° |
| N1 | N2 | CAU | CAI | 179.5° | 180.0° |
| SAP | N1 | N2 | CAU | 0.4° | 0.0° |
| N1 | SAP | CAV | CAU | 0.4° | 0.0° |
| N1 | SAP | CAV | CAJ | 179.4° | 180.0° |
| N2 | CAU | CAV | SAP | 0.3° | 0.0° |
| N2 | CAU | CAV | CAI | 179.6° | 180.0° |
| N2 | CAU | CAV | CAJ | 179.6° | 180.0° |
| N2 | CAU | CAI | CAH | 179.9° | 180.0° |
| N2 | CAU | CAI | H2 | 0.1° | 0.0° |
| SAP | CAV | CAU | CAJ | 179.9° | 180.0° |
| SAP | CAV | CAU | CAI | 179.9° | 180.0° |
| SAP | CAV | CAJ | CAS | 179.6° | 180.0° |
| SAP | CAV | CAJ | H1 | 0.4° | 0.3° |
| CAV | CAU | CAI | CAH | 0.3° | 0.0° |
| CAU | CAV | CAJ | CAS | 0.6° | 0.0° |
| CAU | CAV | CAJ | H1 | 179.4° | 179.7° |
| CAV | CAU | CAI | H2 | 179.7° | 180.0° |
| CAI | CAU | CAV | CAJ | 0.0° | 0.0° |
| CAU | CAI | CAH | H2 | 180.0° | 180.0° |
| CAU | CAI | CAH | CAS | 0.1° | 0.1° |
| CAU | CAI | CAH | H3 | 179.9° | 180.0° |
| CAV | CAJ | CAS | H1 | 180.0° | 179.7° |
| CAV | CAJ | CAS | CAH | 0.9° | 0.1° |
| CAV | CAJ | CAS | N3 | 178.8° | 179.7° |
| CAI | CAH | CAS | CAJ | 0.5° | 0.1° |
| CAI | CAH | CAS | H3 | 180.0° | 179.9° |
| CAI | CAH | CAS | N3 | 178.7° | 179.7° |
| CAJ | CAS | CAH | N3 | 178.2° | 179.6° |
| CAJ | CAS | N3 | CAR | 14.4° | 33.3° |
| CAJ | CAS | CAH | H3 | 179.5° | 180.0° |
| CAJ | CAS | N3 | H4 | 165.6° | 146.7° |
| CAH | CAS | N3 | CAR | 167.6° | 147.1° |
| CAH | CAS | CAJ | H1 | 179.2° | 179.7° |
| CAS | CAH | CAI | H2 | 179.9° | 179.9° |
| CAH | CAS | N3 | H4 | 12.4° | 32.8° |
| CAS | N3 | CAR | OAB | 2.0° | 5.2° |
| CAS | N3 | CAR | H4 | 180.0° | 179.9° |
| CAS | N3 | CAR | N | 177.7° | 174.7° |
| N3 | CAS | CAJ | H1 | 1.2° | 0.1° |
| N3 | CAS | CAH | H3 | 1.3° | 0.4° |
| OAB | CAR | N3 | N | 179.7° | 179.9° |
| OAB | CAR | N | CA | 2.8° | 0.0° |
| OAB | CAR | N3 | H4 | 178.0° | 174.7° |
| OAB | CAR | N | H5 | 177.2° | 179.9° |
| N3 | CAR | N | CA | 177.5° | 180.0° |
| N3 | CAR | N | H5 | 2.5° | 0.0° |
| CAR | N | CA | H5 | 180.0° | 180.0° |
| CAR | N | CA | C | 101.2° | 180.0° |
| N | CAR | N3 | H4 | 2.3° | 5.3° |
| CAR | N | CA | H6 | 138.3° | 60.0° |
| CAR | N | CA | H7 | 19.3° | 60.0° |
| N | CA | C | H6 | 120.5° | 119.9° |
| N | CA | C | H7 | 120.5° | 120.0° |
| N | CA | C | O | 3.0° | 0.1° |
| N | CA | C | CAT | 176.0° | 180.0° |
| N | CA | H6 | H7 | 118.4° | 120.0° |
| CA | C | O | CAT | 179.0° | 179.9° |
| CA | C | CAT | CAG | 5.5° | 0.4° |
| CA | C | CAT | CAF | 174.9° | 179.9° |
| C | CA | N | H5 | 78.8° | 0.0° |
| C | CA | H6 | H7 | 118.4° | 120.1° |
| O | C | CAT | CAG | 173.6° | 179.8° |
| O | C | CAT | CAF | 6.1° | 0.1° |
| O | C | CA | H6 | 117.5° | 120.0° |
| O | C | CA | H7 | 123.5° | 119.9° |
| C | CAT | CAG | CAF | 179.7° | 179.7° |
| C | CAT | CAG | CAE | 179.8° | 179.7° |
| C | CAT | CAF | CAD | 179.7° | 180.0° |
| CAT | C | CA | H6 | 63.5° | 60.1° |
| CAT | C | CA | H7 | 55.5° | 60.0° |
| C | CAT | CAF | H8 | 0.3° | 0.0° |
| C | CAT | CAG | H12 | 0.2° | 0.0° |
| CAT | CAG | CAE | H12 | 180.0° | 179.7° |
| CAT | CAG | CAE | CAC | 0.0° | 0.6° |
| CAG | CAT | CAF | CAD | 0.1° | 0.3° |
| CAG | CAT | CAF | H8 | 179.9° | 179.7° |
| CAT | CAG | CAE | H11 | 180.0° | 179.7° |
| CAE | CAG | CAT | CAF | 0.2° | 0.6° |
| CAG | CAE | CAC | H11 | 180.0° | 179.7° |
| CAG | CAE | CAC | CAD | 0.3° | 0.4° |
| CAG | CAE | CAC | H10 | 179.8° | 179.7° |
| CAT | CAF | CAD | H8 | 180.0° | 180.0° |
| CAT | CAF | CAD | CAC | 0.2° | 0.0° |
| CAT | CAF | CAD | H9 | 179.8° | 179.9° |
| CAF | CAT | CAG | H12 | 179.8° | 179.7° |
| CAE | CAC | CAD | CAF | 0.4° | 0.0° |
| CAE | CAC | CAD | H10 | 180.0° | 179.9° |
| CAE | CAC | CAD | H9 | 179.6° | 180.0° |
| CAC | CAE | CAG | H12 | 180.0° | 179.7° |
| CAF | CAD | CAC | H9 | 180.0° | 180.0° |
| CAF | CAD | CAC | H10 | 179.6° | 180.0° |
| CAC | CAD | CAF | H8 | 179.8° | 180.0° |
| CAD | CAC | CAE | H11 | 179.7° | 180.0° |
| H2 | CAI | CAH | H3 | 0.1° | 0.1° |
| H5 | N | CA | H6 | 41.7° | 119.9° |
| H5 | N | CA | H7 | 160.7° | 120.0° |
| H8 | CAF | CAD | H9 | 0.2° | 0.0° |
| H9 | CAD | CAC | H10 | 0.4° | 0.1° |
| H10 | CAC | CAE | H11 | 0.2° | 0.0° |
| H11 | CAE | CAG | H12 | 0.0° | 0.0° |
