6B4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | SAT | sing | 1.81Å | 1.78Å | |
| SAT | CAY | sing | 1.76Å | 1.79Å | |
| CAG | CAY | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAY | CAZ | sing | 1.39Å | 1.40Å | Aromatic |
| CAE | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAZ | CBA | sing | 1.51Å | 1.43Å | |
| CAZ | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CBA | CAP | sing | 1.54Å | 1.60Å | |
| CBA | N1 | sing | 1.47Å | 1.48Å | |
| CAF | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| OAC | CAU | doub | 1.22Å | 1.23Å | |
| CAP | CAM | sing | 1.55Å | 1.47Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CAU | N | sing | 1.35Å | 1.34Å | |
| CAU | N2 | sing | 1.35Å | 1.33Å | |
| CAO | CAX | sing | 1.51Å | 1.39Å | |
| N1 | C | sing | 1.35Å | 1.34Å | |
| N1 | CAQ | sing | 1.47Å | 1.44Å | |
| CAM | CAQ | sing | 1.55Å | 1.54Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| CAX | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAW | N3 | sing | 1.40Å | 1.33Å | |
| N2 | CAO | sing | 1.47Å | 1.47Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAF | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CBA | H8 | sing | 1.09Å | 1.10Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| CA | H15 | sing | 1.09Å | 1.10Å | |
| CA | H16 | sing | 1.09Å | 1.10Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| CAO | H18 | sing | 1.09Å | 1.10Å | |
| CAO | H19 | sing | 1.09Å | 1.10Å | |
| CAK | H20 | sing | 1.08Å | 1.08Å | |
| CAI | H21 | sing | 1.08Å | 1.08Å | |
| CAJ | H22 | sing | 1.08Å | 1.08Å | |
| CAL | H23 | sing | 1.08Å | 1.08Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | SAT | CAY | 100.8° | 103.0° |
| SAT | CAA | H1 | 109.5° | 109.4° |
| SAT | CAA | H2 | 109.4° | 109.5° |
| SAT | CAA | H3 | 109.5° | 109.4° |
| SAT | CAY | CAG | 119.5° | 120.1° |
| SAT | CAY | CAZ | 118.8° | 120.1° |
| CAY | CAG | CAE | 120.6° | 120.0° |
| CAG | CAY | CAZ | 121.8° | 119.8° |
| CAY | CAG | H4 | 119.7° | 120.1° |
| CAG | CAE | CAF | 118.7° | 120.0° |
| CAE | CAG | H4 | 119.7° | 120.0° |
| CAG | CAE | H5 | 120.6° | 120.0° |
| CAY | CAZ | CBA | 112.7° | 120.0° |
| CAY | CAZ | CAH | 116.4° | 120.0° |
| CAE | CAF | CAH | 120.6° | 120.2° |
| CAF | CAE | H5 | 120.6° | 120.0° |
| CAE | CAF | H6 | 119.7° | 119.9° |
| CBA | CAZ | CAH | 130.7° | 120.0° |
| CAZ | CBA | CAP | 114.1° | 109.8° |
| CAZ | CBA | N1 | 104.1° | 109.9° |
| CAZ | CBA | H8 | 114.0° | 109.9° |
| CAZ | CAH | CAF | 121.7° | 120.1° |
| CAZ | CAH | H7 | 119.1° | 120.0° |
| CAP | CBA | N1 | 98.9° | 107.3° |
| CBA | CAP | CAM | 99.4° | 102.9° |
| CAP | CBA | H8 | 111.4° | 109.9° |
| CBA | CAP | H9 | 111.9° | 110.8° |
| CBA | CAP | H10 | 111.9° | 110.8° |
| CBA | N1 | C | 134.4° | 125.7° |
| CBA | N1 | CAQ | 102.6° | 108.7° |
| N1 | CBA | H8 | 113.2° | 110.0° |
| CAH | CAF | H6 | 119.7° | 119.9° |
| CAF | CAH | H7 | 119.1° | 120.0° |
| OAC | CAU | N | 122.6° | 120.0° |
| OAC | CAU | N2 | 121.4° | 120.0° |
| CAP | CAM | CAQ | 86.8° | 101.6° |
| CAM | CAP | H9 | 111.9° | 110.7° |
| CAM | CAP | H10 | 111.9° | 110.7° |
| CAP | CAM | H11 | 114.8° | 111.1° |
| CAP | CAM | H12 | 114.8° | 111.0° |
| N | CA | C | 108.5° | 109.5° |
| CA | N | CAU | 122.8° | 120.0° |
| N | CA | H15 | 109.7° | 109.5° |
| N | CA | H16 | 109.7° | 109.4° |
| CA | N | H17 | 118.6° | 120.0° |
| CA | C | N1 | 116.3° | 120.0° |
| CA | C | O | 120.2° | 120.0° |
| C | CA | H15 | 109.7° | 109.5° |
| C | CA | H16 | 109.7° | 109.5° |
| N | CAU | N2 | 115.9° | 120.0° |
| CAU | N | H17 | 118.6° | 120.0° |
| CAU | N2 | CAO | 123.5° | 120.0° |
| CAU | N2 | H24 | 118.2° | 120.0° |
| CAO | CAX | CAL | 121.1° | 119.9° |
| CAO | CAX | CAK | 118.7° | 119.9° |
| CAX | CAO | N2 | 106.0° | 109.5° |
| CAX | CAO | H18 | 110.3° | 109.5° |
| CAX | CAO | H19 | 110.3° | 109.5° |
| C | N1 | CAQ | 122.8° | 125.6° |
| N1 | C | O | 123.2° | 120.0° |
| N1 | CAQ | CAM | 107.5° | 104.8° |
| N1 | CAQ | H13 | 110.0° | 110.4° |
| N1 | CAQ | H14 | 109.9° | 110.5° |
| CAQ | CAM | H11 | 114.8° | 111.0° |
| CAQ | CAM | H12 | 114.8° | 110.9° |
| CAM | CAQ | H13 | 110.0° | 110.3° |
| CAM | CAQ | H14 | 110.0° | 110.3° |
| CAL | CAX | CAK | 120.1° | 120.1° |
| CAX | CAL | CAJ | 119.7° | 120.0° |
| CAX | CAL | H23 | 120.2° | 119.9° |
| CAX | CAK | CAI | 120.3° | 120.1° |
| CAX | CAK | H20 | 119.8° | 119.9° |
| CAL | CAJ | CAW | 119.9° | 120.0° |
| CAL | CAJ | H22 | 120.1° | 120.0° |
| CAJ | CAL | H23 | 120.2° | 120.0° |
| CAK | CAI | CAW | 119.8° | 119.9° |
| CAI | CAK | H20 | 119.9° | 120.0° |
| CAK | CAI | H21 | 120.1° | 120.0° |
| CAJ | CAW | CAI | 120.2° | 119.8° |
| CAJ | CAW | N3 | 120.8° | 120.1° |
| CAW | CAJ | H22 | 120.0° | 120.1° |
| CAI | CAW | N3 | 119.0° | 120.1° |
| CAW | CAI | H21 | 120.1° | 120.0° |
| CAW | N3 | H25 | 109.5° | 120.0° |
| CAW | N3 | H26 | 109.5° | 120.0° |
| N2 | CAO | H18 | 110.4° | 109.5° |
| N2 | CAO | H19 | 110.3° | 109.5° |
| CAO | N2 | H24 | 118.3° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H9 | CAP | H10 | 109.5° | 110.8° |
| H11 | CAM | H12 | 109.5° | 110.9° |
| H13 | CAQ | H14 | 109.4° | 110.4° |
| H15 | CA | H16 | 109.4° | 109.4° |
| H18 | CAO | H19 | 109.5° | 109.4° |
| H25 | N3 | H26 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | SAT | CAY | CAG | 4.8° | 0.3° |
| CAA | SAT | CAY | CAZ | 176.8° | 180.0° |
| SAT | CAA | H1 | H2 | 120.0° | 120.0° |
| SAT | CAA | H1 | H3 | 120.0° | 119.9° |
| SAT | CAA | H2 | H3 | 120.0° | 120.0° |
| SAT | CAY | CAG | CAZ | 178.4° | 179.7° |
| SAT | CAY | CAG | CAE | 180.0° | 180.0° |
| SAT | CAY | CAZ | CBA | 2.2° | 0.0° |
| SAT | CAY | CAZ | CAH | 178.2° | 179.7° |
| CAY | SAT | CAA | H1 | 180.0° | 60.1° |
| CAY | SAT | CAA | H2 | 60.0° | 60.0° |
| CAY | SAT | CAA | H3 | 60.0° | 180.0° |
| SAT | CAY | CAG | H4 | 0.0° | 0.1° |
| CAY | CAG | CAE | H4 | 180.0° | 179.9° |
| CAY | CAG | CAE | CAF | 0.5° | 0.0° |
| CAG | CAY | CAZ | CBA | 179.4° | 179.7° |
| CAG | CAY | CAZ | CAH | 3.4° | 0.6° |
| CAY | CAG | CAE | H5 | 179.5° | 180.0° |
| CAE | CAG | CAY | CAZ | 1.5° | 0.3° |
| CAG | CAE | CAF | H5 | 180.0° | 180.0° |
| CAG | CAE | CAF | CAH | 1.5° | 0.0° |
| CAG | CAE | CAF | H6 | 178.5° | 180.0° |
| CAY | CAZ | CBA | CAH | 175.3° | 179.7° |
| CAY | CAZ | CBA | CAP | 106.6° | 86.5° |
| CAY | CAZ | CBA | N1 | 146.7° | 155.7° |
| CAY | CAZ | CAH | CAF | 4.4° | 0.6° |
| CAZ | CAY | CAG | H4 | 178.5° | 179.8° |
| CAY | CAZ | CAH | H7 | 175.6° | 179.7° |
| CAY | CAZ | CBA | H8 | 22.9° | 34.5° |
| CAE | CAF | CAH | CAZ | 3.5° | 0.3° |
| CAE | CAF | CAH | H6 | 180.0° | 180.0° |
| CAF | CAE | CAG | H4 | 179.5° | 179.9° |
| CAE | CAF | CAH | H7 | 176.5° | 180.0° |
| CAZ | CBA | CAP | N1 | 109.9° | 119.4° |
| CAZ | CBA | CAP | H8 | 130.7° | 121.0° |
| CAZ | CBA | N1 | H8 | 124.3° | 121.1° |
| CBA | CAZ | CAH | CAF | 179.5° | 179.7° |
| CAZ | CBA | CAP | CAM | 61.0° | 141.6° |
| CAZ | CBA | N1 | C | 78.0° | 61.7° |
| CAZ | CBA | N1 | CAQ | 107.7° | 118.3° |
| CBA | CAZ | CAH | H7 | 0.5° | 0.0° |
| CAZ | CBA | CAP | H9 | 179.4° | 100.1° |
| CAZ | CBA | CAP | H10 | 57.3° | 23.3° |
| CAH | CAZ | CBA | CAP | 78.1° | 93.2° |
| CAH | CAZ | CBA | N1 | 28.6° | 24.6° |
| CAZ | CAH | CAF | H7 | 180.0° | 179.7° |
| CAZ | CAH | CAF | H6 | 176.5° | 179.7° |
| CAH | CAZ | CBA | H8 | 152.4° | 145.8° |
| CAP | CBA | N1 | H8 | 118.0° | 119.5° |
| CBA | CAP | CAM | H9 | 118.3° | 118.4° |
| CBA | CAP | CAM | H10 | 118.4° | 118.4° |
| CAP | CBA | N1 | C | 164.3° | 179.0° |
| CAP | CBA | N1 | CAQ | 10.1° | 1.0° |
| CBA | CAP | CAM | CAQ | 60.6° | 35.5° |
| CBA | CAP | H9 | H10 | 124.7° | 123.3° |
| CBA | CAP | CAM | H11 | 176.4° | 82.5° |
| CBA | CAP | CAM | H12 | 55.3° | 153.5° |
| N1 | CBA | CAP | CAM | 48.9° | 22.2° |
| CBA | N1 | C | CA | 0.4° | 180.0° |
| CBA | N1 | C | CAQ | 173.4° | 180.0° |
| CBA | N1 | CAQ | CAM | 30.0° | 24.1° |
| CBA | N1 | C | O | 173.5° | 0.0° |
| N1 | CBA | CAP | H9 | 69.4° | 140.5° |
| N1 | CBA | CAP | H10 | 167.3° | 96.1° |
| CBA | N1 | CAQ | H13 | 149.7° | 142.9° |
| CBA | N1 | CAQ | H14 | 89.7° | 94.7° |
| CAH | CAF | CAE | H5 | 178.5° | 180.0° |
| OAC | CAU | N | CA | 2.2° | 0.0° |
| OAC | CAU | N | N2 | 177.8° | 179.9° |
| OAC | CAU | N2 | CAO | 2.1° | 0.0° |
| OAC | CAU | N | H17 | 177.8° | 179.9° |
| OAC | CAU | N2 | H24 | 177.9° | 179.9° |
| CAP | CAM | CAQ | N1 | 58.6° | 37.0° |
| CAP | CAM | CAQ | H11 | 115.9° | 118.1° |
| CAP | CAM | CAQ | H12 | 115.9° | 118.1° |
| CAM | CAP | CBA | H8 | 168.2° | 97.3° |
| CAM | CAP | H9 | H10 | 124.7° | 123.2° |
| CAP | CAM | H11 | H12 | 130.8° | 124.0° |
| CAP | CAM | CAQ | H13 | 178.3° | 155.9° |
| CAP | CAM | CAQ | H14 | 61.1° | 81.9° |
| N | CA | C | H15 | 119.9° | 120.0° |
| N | CA | C | H16 | 119.9° | 120.0° |
| CA | N | CAU | H17 | 180.0° | 180.0° |
| CA | N | CAU | N2 | 180.0° | 180.0° |
| N | CA | C | N1 | 161.5° | 180.0° |
| N | CA | C | O | 12.6° | 0.0° |
| N | CA | H15 | H16 | 120.4° | 120.0° |
| C | CA | N | CAU | 93.9° | 180.0° |
| CA | C | N1 | O | 173.9° | 180.0° |
| CA | C | N1 | CAQ | 173.8° | 0.0° |
| C | CA | H15 | H16 | 120.4° | 120.0° |
| C | CA | N | H17 | 86.1° | 0.0° |
| N | CAU | N2 | CAO | 179.9° | 180.0° |
| CAU | N | CA | H15 | 25.9° | 60.0° |
| CAU | N | CA | H16 | 146.2° | 60.0° |
| N | CAU | N2 | H24 | 0.1° | 0.0° |
| CAU | N2 | CAO | CAX | 125.0° | 180.0° |
| CAU | N2 | CAO | H24 | 180.0° | 180.0° |
| N2 | CAU | N | H17 | 0.0° | 0.0° |
| CAU | N2 | CAO | H18 | 5.5° | 60.0° |
| CAU | N2 | CAO | H19 | 115.6° | 60.0° |
| CAO | CAX | CAL | CAK | 179.0° | 179.7° |
| CAO | CAX | CAL | CAJ | 179.3° | 179.8° |
| CAO | CAX | CAK | CAI | 179.3° | 180.0° |
| CAX | CAO | N2 | H18 | 119.5° | 120.0° |
| CAX | CAO | N2 | H19 | 119.4° | 120.0° |
| CAX | CAO | H18 | H19 | 121.6° | 120.0° |
| CAO | CAX | CAK | H20 | 0.7° | 0.0° |
| CAO | CAX | CAL | H23 | 0.7° | 0.0° |
| CAX | CAO | N2 | H24 | 55.0° | 0.0° |
| C | N1 | CAQ | CAM | 154.8° | 155.9° |
| C | N1 | CBA | H8 | 46.3° | 59.5° |
| C | N1 | CAQ | H13 | 35.1° | 37.1° |
| C | N1 | CAQ | H14 | 85.5° | 85.3° |
| N1 | C | CA | H15 | 41.6° | 60.0° |
| N1 | C | CA | H16 | 78.6° | 60.0° |
| N1 | CAQ | CAM | H13 | 119.7° | 118.8° |
| N1 | CAQ | CAM | H14 | 119.7° | 118.9° |
| CAQ | N1 | C | O | 0.1° | 180.0° |
| CAQ | N1 | CBA | H8 | 128.0° | 120.5° |
| N1 | CAQ | CAM | H11 | 174.5° | 81.1° |
| N1 | CAQ | CAM | H12 | 57.3° | 155.1° |
| N1 | CAQ | H13 | H14 | 120.9° | 122.4° |
| CAQ | CAM | CAP | H9 | 57.8° | 153.9° |
| CAQ | CAM | CAP | H10 | 178.9° | 82.9° |
| CAQ | CAM | H11 | H12 | 130.8° | 123.8° |
| CAM | CAQ | H13 | H14 | 120.9° | 122.2° |
| O | C | CA | H15 | 132.5° | 120.0° |
| O | C | CA | H16 | 107.3° | 120.0° |
| CAX | CAL | CAJ | H23 | 180.0° | 179.8° |
| CAL | CAX | CAK | CAI | 0.3° | 0.3° |
| CAX | CAL | CAJ | CAW | 0.4° | 0.5° |
| CAL | CAX | CAO | N2 | 129.0° | 90.0° |
| CAL | CAX | CAO | H18 | 111.5° | 30.0° |
| CAL | CAX | CAO | H19 | 9.6° | 150.0° |
| CAL | CAX | CAK | H20 | 179.7° | 179.8° |
| CAX | CAL | CAJ | H22 | 179.6° | 179.7° |
| CAK | CAX | CAL | CAJ | 0.3° | 0.5° |
| CAX | CAK | CAI | H20 | 180.0° | 180.0° |
| CAX | CAK | CAI | CAW | 0.2° | 0.0° |
| CAK | CAX | CAO | N2 | 50.0° | 89.7° |
| CAK | CAX | CAO | H18 | 69.5° | 150.3° |
| CAK | CAX | CAO | H19 | 169.4° | 30.3° |
| CAX | CAK | CAI | H21 | 179.8° | 179.9° |
| CAK | CAX | CAL | H23 | 179.7° | 179.7° |
| CAL | CAJ | CAW | H22 | 180.0° | 179.8° |
| CAL | CAJ | CAW | CAI | 0.3° | 0.3° |
| CAL | CAJ | CAW | N3 | 179.8° | 179.8° |
| CAK | CAI | CAW | CAJ | 0.2° | 0.0° |
| CAK | CAI | CAW | H21 | 180.0° | 179.9° |
| CAK | CAI | CAW | N3 | 179.9° | 180.0° |
| CAJ | CAW | CAI | N3 | 179.9° | 180.0° |
| CAJ | CAW | CAI | H21 | 179.8° | 179.9° |
| CAW | CAJ | CAL | H23 | 179.6° | 179.7° |
| CAJ | CAW | N3 | H25 | 180.0° | 179.9° |
| CAJ | CAW | N3 | H26 | 60.0° | 0.0° |
| CAW | CAI | CAK | H20 | 179.8° | 180.0° |
| CAI | CAW | CAJ | H22 | 179.7° | 180.0° |
| CAI | CAW | N3 | H25 | 0.1° | 0.1° |
| CAI | CAW | N3 | H26 | 120.1° | 180.0° |
| N3 | CAW | CAI | H21 | 0.1° | 0.1° |
| N3 | CAW | CAJ | H22 | 0.2° | 0.0° |
| CAW | N3 | H25 | H26 | 120.0° | 179.9° |
| N2 | CAO | H18 | H19 | 121.6° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAG | CAE | H5 | 0.5° | 0.1° |
| H5 | CAE | CAF | H6 | 1.4° | 0.0° |
| H6 | CAF | CAH | H7 | 3.5° | 0.0° |
| H8 | CBA | CAP | H9 | 49.9° | 20.9° |
| H8 | CBA | CAP | H10 | 73.4° | 144.3° |
| H9 | CAP | CAM | H11 | 58.1° | 35.8° |
| H9 | CAP | CAM | H12 | 173.7° | 88.1° |
| H10 | CAP | CAM | H11 | 65.2° | 159.1° |
| H10 | CAP | CAM | H12 | 63.0° | 35.1° |
| H11 | CAM | CAQ | H13 | 65.8° | 37.7° |
| H11 | CAM | CAQ | H14 | 54.8° | 160.0° |
| H12 | CAM | CAQ | H13 | 62.4° | 86.1° |
| H12 | CAM | CAQ | H14 | 177.0° | 36.2° |
| H15 | CA | N | H17 | 154.1° | 120.0° |
| H16 | CA | N | H17 | 33.8° | 120.1° |
| H18 | CAO | N2 | H24 | 174.5° | 120.0° |
| H19 | CAO | N2 | H24 | 64.4° | 120.1° |
| H20 | CAK | CAI | H21 | 0.2° | 0.1° |
| H22 | CAJ | CAL | H23 | 0.4° | 0.1° |
