K3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| N7 | C5 | sing | 1.35Å | 1.33Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.40Å | Aromatic |
| O2' | C2' | sing | 1.43Å | 1.41Å | |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C2' | C3' | sing | 1.55Å | 1.55Å | |
| C2' | C1' | sing | 1.54Å | 1.53Å | |
| N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | C1' | sing | 1.47Å | 1.47Å | |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C4' | sing | 1.55Å | 1.54Å | |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C1' | O4' | sing | 1.44Å | 1.40Å | |
| O4' | C4' | sing | 1.44Å | 1.44Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| C5' | O5' | sing | 1.43Å | 1.43Å | |
| NBB | CAY | sing | 1.38Å | 1.33Å | |
| O5' | CAP | sing | 1.43Å | 1.46Å | |
| CAY | NAX | doub | 1.33Å | 1.40Å | Aromatic |
| CAY | CAZ | sing | 1.41Å | 1.39Å | Aromatic |
| NBA | CAZ | sing | 1.35Å | 1.33Å | Aromatic |
| NBA | CAS | doub | 1.31Å | 1.33Å | Aromatic |
| NAX | CAW | sing | 1.32Å | 1.40Å | Aromatic |
| CAZ | CAU | doub | 1.41Å | 1.39Å | Aromatic |
| CAS | CAR | sing | 1.43Å | 1.43Å | |
| CAS | NAT | sing | 1.37Å | 1.33Å | Aromatic |
| CAP | CAQ | sing | 1.47Å | 1.47Å | |
| CAR | CAQ | trip | 1.17Å | 1.21Å | |
| CAW | NAV | doub | 1.32Å | 1.32Å | Aromatic |
| CAU | NAT | sing | 1.37Å | 1.33Å | Aromatic |
| CAU | NAV | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C1' | H2 | sing | 1.09Å | 1.10Å | |
| C2' | H3 | sing | 1.09Å | 1.10Å | |
| C3' | H4 | sing | 1.09Å | 1.10Å | |
| C4' | H5 | sing | 1.09Å | 1.10Å | |
| C5' | H6 | sing | 1.09Å | 1.10Å | |
| C5' | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAW | H11 | sing | 1.08Å | 1.08Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| NAT | H14 | sing | 0.97Å | 1.00Å | |
| NBB | H16 | sing | 0.97Å | 1.00Å | |
| NBB | H17 | sing | 0.97Å | 1.00Å | |
| O2' | H18 | sing | 0.97Å | 0.95Å | |
| O3' | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | C5 | 120.6° | 120.8° |
| N6 | C6 | N1 | 120.9° | 120.8° |
| C6 | N6 | H12 | 109.5° | 120.0° |
| C6 | N6 | H13 | 109.5° | 120.0° |
| C8 | N7 | C5 | 107.9° | 109.5° |
| N7 | C8 | N9 | 109.5° | 110.0° |
| N7 | C8 | H8 | 125.2° | 125.0° |
| N7 | C5 | C6 | 132.6° | 134.7° |
| N7 | C5 | C4 | 107.6° | 107.1° |
| C5 | C6 | N1 | 118.5° | 118.5° |
| C6 | C5 | C4 | 119.8° | 118.2° |
| C6 | N1 | C2 | 118.9° | 121.2° |
| O2' | C2' | C3' | 114.4° | 110.5° |
| O2' | C2' | C1' | 111.5° | 110.5° |
| O2' | C2' | H3 | 110.6° | 110.6° |
| C2' | O2' | H18 | 109.5° | 114.0° |
| C8 | N9 | C4 | 108.1° | 107.4° |
| C8 | N9 | C1' | 124.4° | 126.3° |
| N9 | C8 | H8 | 125.3° | 125.0° |
| C5 | C4 | N9 | 106.9° | 106.0° |
| C5 | C4 | N3 | 120.5° | 119.1° |
| C3' | C2' | C1' | 102.2° | 104.1° |
| C2' | C3' | O3' | 109.6° | 110.5° |
| C2' | C3' | C4' | 103.5° | 104.0° |
| C3' | C2' | H3 | 108.7° | 110.5° |
| C2' | C3' | H4 | 110.6° | 110.5° |
| C2' | C1' | N9 | 117.9° | 110.3° |
| C2' | C1' | O4' | 105.5° | 104.8° |
| C2' | C1' | H2 | 105.0° | 110.5° |
| C1' | C2' | H3 | 109.0° | 110.6° |
| N1 | C2 | N3 | 121.0° | 122.4° |
| N1 | C2 | H1 | 119.5° | 118.8° |
| C4 | N9 | C1' | 127.4° | 126.3° |
| N9 | C4 | N3 | 132.6° | 134.9° |
| N9 | C1' | O4' | 115.3° | 110.4° |
| N9 | C1' | H2 | 105.7° | 110.3° |
| C4 | N3 | C2 | 121.3° | 120.6° |
| O3' | C3' | C4' | 109.7° | 110.5° |
| O3' | C3' | H4 | 112.4° | 110.5° |
| C3' | O3' | H19 | 109.5° | 114.0° |
| C3' | C4' | O4' | 105.5° | 104.8° |
| C3' | C4' | C5' | 117.1° | 110.4° |
| C4' | C3' | H4 | 110.7° | 110.6° |
| C3' | C4' | H5 | 105.3° | 110.4° |
| N3 | C2 | H1 | 119.5° | 118.8° |
| C1' | O4' | C4' | 104.4° | 105.2° |
| O4' | C1' | H2 | 106.5° | 110.4° |
| O4' | C4' | C5' | 116.0° | 110.3° |
| O4' | C4' | H5 | 106.4° | 110.5° |
| C4' | C5' | O5' | 113.1° | 109.5° |
| C5' | C4' | H5 | 105.6° | 110.3° |
| C4' | C5' | H6 | 108.6° | 109.5° |
| C4' | C5' | H7 | 108.6° | 109.4° |
| C5' | O5' | CAP | 119.1° | 114.0° |
| O5' | C5' | H6 | 108.5° | 109.5° |
| O5' | C5' | H7 | 108.6° | 109.5° |
| NBB | CAY | NAX | 120.8° | 120.8° |
| NBB | CAY | CAZ | 120.8° | 120.7° |
| CAY | NBB | H16 | 109.5° | 120.0° |
| CAY | NBB | H17 | 109.4° | 120.0° |
| O5' | CAP | CAQ | 123.5° | 109.5° |
| O5' | CAP | H9 | 105.9° | 109.5° |
| O5' | CAP | H10 | 105.9° | 109.5° |
| NAX | CAY | CAZ | 118.4° | 118.5° |
| CAY | NAX | CAW | 119.0° | 121.2° |
| CAY | CAZ | NBA | 132.9° | 134.5° |
| CAY | CAZ | CAU | 119.7° | 118.1° |
| CAZ | NBA | CAS | 108.0° | 109.4° |
| NBA | CAZ | CAU | 107.4° | 107.4° |
| NBA | CAS | CAR | 125.1° | 125.2° |
| NBA | CAS | NAT | 109.3° | 109.6° |
| NAX | CAW | NAV | 121.0° | 122.5° |
| NAX | CAW | H11 | 119.5° | 118.7° |
| CAZ | CAU | NAT | 107.1° | 106.2° |
| CAZ | CAU | NAV | 120.7° | 119.1° |
| CAR | CAS | NAT | 125.6° | 125.2° |
| CAS | CAR | CAQ | 179.0° | 179.9° |
| CAS | NAT | CAU | 108.2° | 107.3° |
| CAS | NAT | H14 | 125.9° | 126.3° |
| CAP | CAQ | CAR | 178.4° | 179.9° |
| CAQ | CAP | H9 | 105.8° | 109.5° |
| CAQ | CAP | H10 | 105.9° | 109.4° |
| CAW | NAV | CAU | 121.2° | 120.6° |
| NAV | CAW | H11 | 119.5° | 118.8° |
| NAT | CAU | NAV | 132.2° | 134.7° |
| CAU | NAT | H14 | 125.9° | 126.4° |
| H6 | C5' | H7 | 109.5° | 109.5° |
| H9 | CAP | H10 | 109.5° | 109.5° |
| H12 | N6 | H13 | 109.5° | 120.0° |
| H16 | NBB | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | C5 | N7 | 0.0° | 0.7° |
| N6 | C6 | C5 | N1 | 179.9° | 179.2° |
| N6 | C6 | C5 | C4 | 179.9° | 180.0° |
| N6 | C6 | N1 | C2 | 179.9° | 179.8° |
| C6 | N6 | H12 | H13 | 120.0° | 179.9° |
| C8 | N7 | C5 | C6 | 180.0° | 179.4° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| C8 | N7 | C5 | C4 | 0.1° | 0.0° |
| N7 | C8 | N9 | C4 | 0.2° | 0.0° |
| N7 | C8 | N9 | C1' | 179.8° | 180.0° |
| N7 | C5 | C6 | C4 | 179.9° | 179.3° |
| N7 | C5 | C6 | N1 | 179.9° | 179.9° |
| C5 | N7 | C8 | N9 | 0.1° | 0.0° |
| N7 | C5 | C4 | N9 | 0.2° | 0.0° |
| N7 | C5 | C4 | N3 | 180.0° | 180.0° |
| C5 | N7 | C8 | H8 | 179.9° | 179.9° |
| C5 | C6 | N1 | C2 | 0.2° | 0.5° |
| C6 | C5 | C4 | N9 | 179.9° | 179.5° |
| C6 | C5 | C4 | N3 | 0.0° | 0.5° |
| C5 | C6 | N6 | H12 | 179.9° | 0.1° |
| C5 | C6 | N6 | H13 | 60.1° | 180.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.7° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H1 | 179.7° | 179.8° |
| N1 | C6 | N6 | H12 | 0.0° | 179.3° |
| N1 | C6 | N6 | H13 | 120.0° | 0.8° |
| O2' | C2' | C3' | C1' | 120.7° | 118.6° |
| O2' | C2' | C3' | H3 | 124.2° | 122.7° |
| O2' | C2' | C1' | H3 | 122.4° | 122.7° |
| O2' | C2' | C1' | N9 | 75.5° | 98.6° |
| O2' | C2' | C3' | O3' | 10.9° | 0.0° |
| O2' | C2' | C3' | C4' | 127.8° | 118.7° |
| O2' | C2' | C1' | O4' | 154.1° | 142.6° |
| O2' | C2' | C1' | H2 | 41.8° | 23.7° |
| O2' | C2' | C3' | H4 | 113.6° | 122.6° |
| C8 | N9 | C4 | C5 | 0.2° | 0.0° |
| C8 | N9 | C1' | C2' | 82.6° | 91.8° |
| C8 | N9 | C4 | C1' | 179.7° | 180.0° |
| C8 | N9 | C4 | N3 | 179.9° | 180.0° |
| C8 | N9 | C1' | O4' | 43.1° | 23.6° |
| C8 | N9 | C1' | H2 | 160.4° | 145.8° |
| C5 | C4 | N9 | N3 | 179.9° | 179.9° |
| C5 | C4 | N9 | C1' | 179.8° | 180.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.1° |
| C3' | C2' | C1' | H3 | 114.9° | 118.7° |
| C3' | C2' | C1' | N9 | 161.8° | 142.8° |
| C2' | C3' | O3' | C4' | 112.9° | 114.6° |
| C2' | C3' | O3' | H4 | 123.4° | 122.7° |
| C2' | C3' | C4' | H4 | 118.5° | 118.7° |
| C3' | C2' | C1' | O4' | 31.4° | 24.0° |
| C2' | C3' | C4' | O4' | 18.5° | 24.0° |
| C2' | C3' | C4' | C5' | 149.2° | 142.8° |
| C3' | C2' | C1' | H2 | 80.9° | 94.9° |
| C2' | C3' | C4' | H5 | 93.9° | 95.0° |
| C3' | C2' | O2' | H18 | 180.0° | 61.5° |
| C2' | C3' | O3' | H19 | 180.0° | 61.4° |
| C2' | C1' | N9 | C4 | 97.0° | 88.2° |
| C2' | C1' | N9 | O4' | 125.8° | 115.4° |
| C2' | C1' | N9 | H2 | 117.0° | 122.4° |
| C1' | C2' | C3' | O3' | 109.8° | 118.6° |
| C1' | C2' | C3' | C4' | 7.1° | 0.0° |
| C2' | C1' | O4' | H2 | 111.3° | 119.0° |
| C2' | C1' | O4' | C4' | 44.7° | 40.6° |
| C1' | C2' | C3' | H4 | 125.7° | 118.8° |
| C1' | C2' | O2' | H18 | 64.6° | 176.1° |
| N1 | C2 | N3 | C4 | 0.2° | 0.3° |
| N1 | C2 | N3 | H1 | 180.0° | 179.7° |
| N9 | C4 | N3 | C2 | 179.8° | 180.0° |
| C4 | N9 | C1' | O4' | 137.3° | 156.5° |
| C4 | N9 | C1' | H2 | 20.0° | 34.2° |
| C4 | N9 | C8 | H8 | 179.8° | 180.0° |
| C1' | N9 | C4 | N3 | 0.3° | 0.1° |
| N9 | C1' | O4' | H2 | 116.8° | 122.2° |
| N9 | C1' | O4' | C4' | 176.6° | 159.3° |
| N9 | C1' | C2' | H3 | 46.9° | 24.2° |
| C1' | N9 | C8 | H8 | 0.2° | 0.1° |
| C4 | N3 | C2 | H1 | 179.8° | 179.9° |
| O3' | C3' | C4' | H4 | 124.6° | 122.6° |
| O3' | C3' | C4' | O4' | 135.3° | 142.6° |
| O3' | C3' | C4' | C5' | 93.9° | 98.5° |
| O3' | C3' | C2' | H3 | 135.0° | 122.7° |
| O3' | C3' | C4' | H5 | 23.0° | 23.7° |
| C3' | C4' | O4' | C1' | 39.5° | 40.5° |
| C3' | C4' | O4' | C5' | 131.3° | 118.9° |
| C3' | C4' | O4' | H5 | 111.6° | 118.9° |
| C3' | C4' | C5' | H5 | 116.8° | 122.3° |
| C3' | C4' | C5' | O5' | 148.6° | 175.0° |
| C4' | C3' | C2' | H3 | 108.0° | 118.7° |
| C3' | C4' | C5' | H6 | 28.1° | 55.0° |
| C3' | C4' | C5' | H7 | 90.8° | 65.0° |
| C4' | C3' | O3' | H19 | 67.0° | 176.1° |
| C1' | O4' | C4' | C5' | 170.8° | 159.4° |
| O4' | C1' | C2' | H3 | 83.5° | 94.6° |
| C1' | O4' | C4' | H5 | 72.1° | 78.4° |
| O4' | C4' | C5' | H5 | 117.6° | 122.3° |
| O4' | C4' | C5' | O5' | 85.7° | 69.6° |
| C4' | O4' | C1' | H2 | 66.5° | 78.4° |
| O4' | C4' | C3' | H4 | 100.0° | 94.7° |
| O4' | C4' | C5' | H6 | 153.8° | 170.4° |
| O4' | C4' | C5' | H7 | 34.8° | 50.4° |
| C4' | C5' | O5' | H6 | 120.6° | 120.0° |
| C4' | C5' | O5' | H7 | 120.5° | 120.0° |
| C4' | C5' | O5' | CAP | 70.6° | 180.0° |
| C5' | C4' | C3' | H4 | 30.7° | 24.1° |
| C4' | C5' | H6 | H7 | 118.3° | 119.9° |
| C5' | O5' | CAP | CAQ | 59.9° | 180.0° |
| O5' | C5' | C4' | H5 | 31.9° | 52.7° |
| O5' | C5' | H6 | H7 | 118.3° | 120.0° |
| C5' | O5' | CAP | H9 | 62.0° | 60.0° |
| C5' | O5' | CAP | H10 | 178.2° | 60.0° |
| NBB | CAY | NAX | CAZ | 180.0° | 179.8° |
| NBB | CAY | CAZ | NBA | 0.1° | 0.1° |
| NBB | CAY | NAX | CAW | 180.0° | 180.0° |
| NBB | CAY | CAZ | CAU | 180.0° | 179.8° |
| CAY | NBB | H16 | H17 | 120.0° | 180.0° |
| O5' | CAP | CAQ | H9 | 121.9° | 120.0° |
| O5' | CAP | CAQ | H10 | 121.9° | 120.0° |
| O5' | CAP | CAQ | CAR | 107.2° | 58.4° |
| CAP | O5' | C5' | H6 | 49.9° | 60.0° |
| CAP | O5' | C5' | H7 | 168.8° | 60.0° |
| O5' | CAP | H9 | H10 | 113.7° | 120.0° |
| NAX | CAY | CAZ | NBA | 179.9° | 179.9° |
| NAX | CAY | CAZ | CAU | 0.0° | 0.0° |
| CAY | NAX | CAW | NAV | 0.1° | 0.2° |
| CAY | NAX | CAW | H11 | 179.9° | 179.8° |
| NAX | CAY | NBB | H16 | 0.0° | 0.0° |
| NAX | CAY | NBB | H17 | 120.0° | 180.0° |
| CAY | CAZ | NBA | CAU | 180.0° | 179.9° |
| CAY | CAZ | NBA | CAS | 180.0° | 179.8° |
| CAZ | CAY | NAX | CAW | 0.0° | 0.2° |
| CAY | CAZ | CAU | NAT | 180.0° | 180.0° |
| CAY | CAZ | CAU | NAV | 0.0° | 0.2° |
| CAZ | CAY | NBB | H16 | 180.0° | 179.8° |
| CAZ | CAY | NBB | H17 | 60.0° | 0.2° |
| CAZ | NBA | CAS | CAR | 179.9° | 180.0° |
| CAZ | NBA | CAS | NAT | 0.0° | 0.2° |
| NBA | CAZ | CAU | NAT | 0.0° | 0.0° |
| NBA | CAZ | CAU | NAV | 180.0° | 179.9° |
| CAS | NBA | CAZ | CAU | 0.0° | 0.1° |
| NBA | CAS | CAR | NAT | 180.0° | 179.7° |
| NBA | CAS | CAR | CAQ | 1.6° | 20.4° |
| NBA | CAS | NAT | CAU | 0.1° | 0.2° |
| NBA | CAS | NAT | H14 | 180.0° | 179.8° |
| NAX | CAW | NAV | H11 | 180.0° | 180.0° |
| NAX | CAW | NAV | CAU | 0.1° | 0.0° |
| CAZ | CAU | NAT | CAS | 0.1° | 0.2° |
| CAZ | CAU | NAV | CAW | 0.1° | 0.2° |
| CAZ | CAU | NAT | NAV | 180.0° | 179.8° |
| CAZ | CAU | NAT | H14 | 180.0° | 179.8° |
| CAS | CAR | CAQ | CAP | 4.6° | 158.3° |
| CAR | CAS | NAT | CAU | 179.9° | 180.0° |
| CAR | CAS | NAT | H14 | 0.1° | 0.0° |
| NAT | CAS | CAR | CAQ | 178.4° | 159.9° |
| CAS | NAT | CAU | H14 | 180.0° | 180.0° |
| CAS | NAT | CAU | NAV | 179.9° | 180.0° |
| CAQ | CAP | H9 | H10 | 113.7° | 119.9° |
| CAR | CAQ | CAP | H9 | 14.8° | 178.4° |
| CAR | CAQ | CAP | H10 | 130.9° | 61.6° |
| CAW | NAV | CAU | NAT | 179.9° | 180.0° |
| CAU | NAV | CAW | H11 | 179.9° | 180.0° |
| NAV | CAU | NAT | H14 | 0.0° | 0.0° |
| H2 | C1' | C2' | H3 | 164.3° | 146.4° |
| H3 | C2' | C3' | H4 | 10.6° | 0.1° |
| H3 | C2' | O2' | H18 | 56.9° | 61.2° |
| H4 | C3' | C4' | H5 | 147.6° | 146.3° |
| H4 | C3' | O3' | H19 | 56.6° | 61.2° |
| H5 | C4' | C5' | H6 | 88.6° | 67.3° |
| H5 | C4' | C5' | H7 | 152.4° | 172.7° |
