1TR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAY | CAX | sing | 1.35Å | 1.35Å | |
| CAX | CAZ | doub | 1.39Å | 1.40Å | Aromatic |
| CAX | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| CAZ | CBA | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.40Å | Aromatic |
| CBA | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAV | CAU | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| CAU | CAI | sing | 1.48Å | 1.34Å | |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | NAQ | sing | 1.38Å | 1.33Å | |
| C4 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | CAJ | sing | 1.47Å | 1.36Å | |
| CAI | CAJ | doub | 1.39Å | 1.35Å | Aromatic |
| CAI | NAH | sing | 1.34Å | 1.33Å | Aromatic |
| CAJ | NAK | sing | 1.38Å | 1.35Å | Aromatic |
| NAH | CAG | doub | 1.33Å | 1.32Å | Aromatic |
| NAK | CAG | sing | 1.37Å | 1.34Å | Aromatic |
| NAK | CAL | sing | 1.36Å | 1.42Å | Aromatic |
| CAG | CAF | sing | 1.41Å | 1.34Å | Aromatic |
| CAL | CAM | doub | 1.35Å | 1.40Å | Aromatic |
| CAF | CAE | doub | 1.36Å | 1.40Å | Aromatic |
| CAM | CAE | sing | 1.40Å | 1.40Å | Aromatic |
| CAE | CAD | sing | 1.51Å | 1.40Å | |
| CAD | NAB | sing | 1.47Å | 1.48Å | |
| CAC | NAB | sing | 1.47Å | 1.47Å | |
| NAB | CAA | sing | 1.47Å | 1.47Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| CAV | H3 | sing | 1.08Å | 1.08Å | |
| CAW | H4 | sing | 1.08Å | 1.08Å | |
| CAZ | H5 | sing | 1.08Å | 1.08Å | |
| CBA | H6 | sing | 1.08Å | 1.08Å | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| CAD | H8 | sing | 1.09Å | 1.10Å | |
| CAD | H9 | sing | 1.09Å | 1.10Å | |
| CAC | H11 | sing | 1.09Å | 1.10Å | |
| CAC | H12 | sing | 1.09Å | 1.10Å | |
| CAC | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.08Å | 1.08Å | |
| CAL | H18 | sing | 1.08Å | 1.08Å | |
| NAQ | H19 | sing | 0.97Å | 1.00Å | |
| NAQ | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAY | CAX | CAZ | 119.5° | 119.9° |
| FAY | CAX | CAW | 120.0° | 119.9° |
| CAZ | CAX | CAW | 120.4° | 120.2° |
| CAX | CAZ | CBA | 119.6° | 120.1° |
| CAX | CAZ | H5 | 120.1° | 120.0° |
| CAX | CAW | CAV | 119.8° | 120.1° |
| CAX | CAW | H4 | 120.1° | 120.0° |
| CAZ | CBA | CAU | 120.3° | 119.9° |
| CBA | CAZ | H5 | 120.2° | 119.9° |
| CAZ | CBA | H6 | 119.9° | 120.1° |
| CAW | CAV | CAU | 119.9° | 119.9° |
| CAW | CAV | H3 | 120.0° | 120.0° |
| CAV | CAW | H4 | 120.1° | 119.9° |
| C5 | C6 | N1 | 118.9° | 119.4° |
| C6 | C5 | C4 | 120.1° | 118.3° |
| C6 | C5 | H1 | 119.9° | 120.8° |
| C5 | C6 | H2 | 120.5° | 120.3° |
| C6 | N1 | C2 | 119.7° | 121.1° |
| N1 | C6 | H2 | 120.6° | 120.4° |
| CBA | CAU | CAV | 119.8° | 119.8° |
| CBA | CAU | CAI | 118.6° | 120.1° |
| CAU | CBA | H6 | 119.8° | 120.0° |
| CAV | CAU | CAI | 121.4° | 120.0° |
| CAU | CAV | H3 | 120.0° | 120.1° |
| C5 | C4 | N3 | 117.8° | 119.0° |
| C5 | C4 | CAJ | 121.6° | 120.5° |
| C4 | C5 | H1 | 120.0° | 120.8° |
| N1 | C2 | N3 | 120.9° | 121.7° |
| N1 | C2 | NAQ | 118.8° | 119.1° |
| CAU | CAI | CAJ | 130.4° | 126.0° |
| CAU | CAI | NAH | 120.2° | 126.1° |
| N3 | C2 | NAQ | 120.3° | 119.1° |
| C2 | N3 | C4 | 122.6° | 120.5° |
| C2 | NAQ | H19 | 109.5° | 120.0° |
| C2 | NAQ | H20 | 109.5° | 120.0° |
| N3 | C4 | CAJ | 120.5° | 120.5° |
| C4 | CAJ | CAI | 128.0° | 126.8° |
| C4 | CAJ | NAK | 125.6° | 126.8° |
| CAJ | CAI | NAH | 109.2° | 107.9° |
| CAI | CAJ | NAK | 106.4° | 106.4° |
| CAI | NAH | CAG | 107.8° | 109.6° |
| CAJ | NAK | CAG | 107.8° | 107.2° |
| CAJ | NAK | CAL | 130.5° | 132.2° |
| NAH | CAG | NAK | 108.8° | 108.8° |
| NAH | CAG | CAF | 130.6° | 131.7° |
| CAG | NAK | CAL | 121.7° | 120.6° |
| NAK | CAG | CAF | 120.6° | 119.5° |
| NAK | CAL | CAM | 118.1° | 120.6° |
| NAK | CAL | H18 | 121.0° | 119.7° |
| CAG | CAF | CAE | 120.9° | 119.4° |
| CAG | CAF | H7 | 119.6° | 120.3° |
| CAL | CAM | CAE | 118.6° | 120.2° |
| CAL | CAM | H17 | 120.7° | 119.9° |
| CAM | CAL | H18 | 120.9° | 119.7° |
| CAF | CAE | CAM | 120.0° | 119.7° |
| CAF | CAE | CAD | 119.0° | 120.1° |
| CAE | CAF | H7 | 119.5° | 120.3° |
| CAM | CAE | CAD | 120.9° | 120.2° |
| CAE | CAM | H17 | 120.7° | 119.9° |
| CAE | CAD | NAB | 113.1° | 109.5° |
| CAE | CAD | H8 | 108.5° | 109.5° |
| CAE | CAD | H9 | 108.5° | 109.5° |
| CAD | NAB | CAC | 110.6° | 111.0° |
| CAD | NAB | CAA | 108.0° | 111.0° |
| NAB | CAD | H8 | 108.5° | 109.5° |
| NAB | CAD | H9 | 108.5° | 109.4° |
| CAC | NAB | CAA | 107.9° | 111.0° |
| NAB | CAC | H11 | 109.5° | 109.4° |
| NAB | CAC | H12 | 109.4° | 109.5° |
| NAB | CAC | H13 | 109.5° | 109.5° |
| NAB | CAA | H14 | 109.5° | 109.5° |
| NAB | CAA | H15 | 109.5° | 109.4° |
| NAB | CAA | H16 | 109.4° | 109.5° |
| H8 | CAD | H9 | 109.5° | 109.5° |
| H11 | CAC | H12 | 109.5° | 109.5° |
| H11 | CAC | H13 | 109.5° | 109.4° |
| H12 | CAC | H13 | 109.5° | 109.5° |
| H14 | CAA | H15 | 109.5° | 109.5° |
| H14 | CAA | H16 | 109.5° | 109.5° |
| H15 | CAA | H16 | 109.5° | 109.5° |
| H19 | NAQ | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAY | CAX | CAZ | CAW | 179.7° | 180.0° |
| FAY | CAX | CAZ | CBA | 179.5° | 180.0° |
| FAY | CAX | CAW | CAV | 178.2° | 179.9° |
| FAY | CAX | CAW | H4 | 1.8° | 0.0° |
| FAY | CAX | CAZ | H5 | 0.5° | 0.1° |
| CAX | CAZ | CBA | H5 | 180.0° | 180.0° |
| CAZ | CAX | CAW | CAV | 1.6° | 0.0° |
| CAX | CAZ | CBA | CAU | 0.5° | 0.0° |
| CAZ | CAX | CAW | H4 | 178.4° | 180.0° |
| CAX | CAZ | CBA | H6 | 179.5° | 180.0° |
| CAW | CAX | CAZ | CBA | 0.2° | 0.0° |
| CAX | CAW | CAV | H4 | 180.0° | 180.0° |
| CAX | CAW | CAV | CAU | 3.1° | 0.1° |
| CAX | CAW | CAV | H3 | 176.8° | 179.7° |
| CAW | CAX | CAZ | H5 | 179.8° | 180.0° |
| CAZ | CBA | CAU | H6 | 180.0° | 180.0° |
| CAZ | CBA | CAU | CAV | 2.1° | 0.0° |
| CAZ | CBA | CAU | CAI | 178.0° | 179.8° |
| CAW | CAV | CAU | CBA | 3.4° | 0.1° |
| CAW | CAV | CAU | H3 | 180.0° | 179.8° |
| CAW | CAV | CAU | CAI | 179.2° | 179.8° |
| C5 | C6 | N1 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 1.4° | 0.1° |
| C6 | C5 | C4 | N3 | 2.6° | 0.0° |
| C6 | C5 | C4 | CAJ | 179.7° | 179.7° |
| N1 | C6 | C5 | C4 | 2.9° | 0.0° |
| C6 | N1 | C2 | N3 | 0.5° | 0.1° |
| C6 | N1 | C2 | NAQ | 179.5° | 180.0° |
| N1 | C6 | C5 | H1 | 177.1° | 179.9° |
| CBA | CAU | CAV | CAI | 175.8° | 179.7° |
| CBA | CAU | CAI | CAJ | 114.7° | 35.2° |
| CBA | CAU | CAI | NAH | 60.0° | 145.0° |
| CBA | CAU | CAV | H3 | 176.6° | 179.7° |
| CAU | CBA | CAZ | H5 | 179.5° | 180.0° |
| CAV | CAU | CAI | CAJ | 69.4° | 145.1° |
| CAV | CAU | CAI | NAH | 115.9° | 34.7° |
| CAU | CAV | CAW | H4 | 176.8° | 180.0° |
| CAV | CAU | CBA | H6 | 177.9° | 180.0° |
| C5 | C4 | N3 | C2 | 0.7° | 0.0° |
| C5 | C4 | N3 | CAJ | 177.2° | 179.7° |
| C5 | C4 | CAJ | CAI | 39.5° | 155.3° |
| C5 | C4 | CAJ | NAK | 141.2° | 24.6° |
| C4 | C5 | C6 | H2 | 177.1° | 180.0° |
| N1 | C2 | N3 | NAQ | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.8° | 0.0° |
| C2 | N1 | C6 | H2 | 178.6° | 180.0° |
| N1 | C2 | NAQ | H19 | 0.0° | 0.0° |
| N1 | C2 | NAQ | H20 | 120.0° | 179.9° |
| CAU | CAI | CAJ | C4 | 3.8° | 0.0° |
| CAU | CAI | CAJ | NAH | 175.1° | 179.8° |
| CAU | CAI | CAJ | NAK | 176.8° | 179.9° |
| CAU | CAI | NAH | CAG | 177.5° | 180.0° |
| CAI | CAU | CAV | H3 | 0.8° | 0.0° |
| CAI | CAU | CBA | H6 | 2.0° | 0.2° |
| C2 | N3 | C4 | CAJ | 177.9° | 179.7° |
| N3 | C2 | NAQ | H19 | 180.0° | 180.0° |
| N3 | C2 | NAQ | H20 | 60.0° | 0.0° |
| NAQ | C2 | N3 | C4 | 179.2° | 180.0° |
| C2 | NAQ | H19 | H20 | 120.0° | 180.0° |
| N3 | C4 | CAJ | CAI | 143.5° | 25.0° |
| N3 | C4 | CAJ | NAK | 35.8° | 155.2° |
| N3 | C4 | C5 | H1 | 177.4° | 180.0° |
| C4 | CAJ | CAI | NAK | 179.4° | 179.9° |
| C4 | CAJ | CAI | NAH | 178.9° | 179.8° |
| C4 | CAJ | NAK | CAG | 179.6° | 179.8° |
| C4 | CAJ | NAK | CAL | 0.5° | 0.0° |
| CAJ | C4 | C5 | H1 | 0.3° | 0.3° |
| CAJ | CAI | NAH | CAG | 1.8° | 0.2° |
| CAI | CAJ | NAK | CAG | 1.0° | 0.3° |
| CAI | CAJ | NAK | CAL | 178.9° | 179.9° |
| NAH | CAI | CAJ | NAK | 1.7° | 0.3° |
| CAI | NAH | CAG | NAK | 1.1° | 0.1° |
| CAI | NAH | CAG | CAF | 179.1° | 180.0° |
| CAJ | NAK | CAG | NAH | 0.1° | 0.3° |
| CAJ | NAK | CAG | CAL | 179.9° | 179.8° |
| CAJ | NAK | CAG | CAF | 179.9° | 179.8° |
| CAJ | NAK | CAL | CAM | 179.7° | 179.7° |
| CAJ | NAK | CAL | H18 | 0.3° | 0.3° |
| NAH | CAG | NAK | CAF | 179.8° | 179.9° |
| NAH | CAG | NAK | CAL | 180.0° | 180.0° |
| NAH | CAG | CAF | CAE | 179.3° | 180.0° |
| NAH | CAG | CAF | H7 | 0.7° | 0.1° |
| CAG | NAK | CAL | CAM | 0.2° | 0.0° |
| NAK | CAG | CAF | CAE | 0.4° | 0.1° |
| NAK | CAG | CAF | H7 | 179.6° | 180.0° |
| CAG | NAK | CAL | H18 | 179.8° | 180.0° |
| CAL | NAK | CAG | CAF | 0.2° | 0.0° |
| NAK | CAL | CAM | H18 | 180.0° | 180.0° |
| NAK | CAL | CAM | CAE | 1.1° | 0.0° |
| NAK | CAL | CAM | H17 | 178.8° | 180.0° |
| CAG | CAF | CAE | H7 | 180.0° | 179.9° |
| CAG | CAF | CAE | CAM | 1.5° | 0.0° |
| CAG | CAF | CAE | CAD | 178.8° | 180.0° |
| CAL | CAM | CAE | CAF | 1.8° | 0.0° |
| CAL | CAM | CAE | H17 | 180.0° | 180.0° |
| CAL | CAM | CAE | CAD | 179.0° | 180.0° |
| CAF | CAE | CAM | CAD | 177.3° | 180.0° |
| CAF | CAE | CAD | NAB | 105.4° | 95.0° |
| CAF | CAE | CAD | H8 | 15.1° | 145.0° |
| CAF | CAE | CAD | H9 | 134.0° | 25.0° |
| CAF | CAE | CAM | H17 | 178.2° | 180.0° |
| CAM | CAE | CAD | NAB | 77.3° | 85.0° |
| CAM | CAE | CAF | H7 | 178.6° | 180.0° |
| CAM | CAE | CAD | H8 | 162.2° | 35.0° |
| CAM | CAE | CAD | H9 | 43.2° | 155.0° |
| CAE | CAM | CAL | H18 | 178.9° | 180.0° |
| CAE | CAD | NAB | H8 | 120.6° | 120.0° |
| CAE | CAD | NAB | H9 | 120.5° | 120.0° |
| CAE | CAD | NAB | CAC | 98.9° | 170.0° |
| CAE | CAD | NAB | CAA | 143.2° | 66.0° |
| CAD | CAE | CAF | H7 | 1.2° | 0.0° |
| CAE | CAD | H8 | H9 | 118.3° | 120.1° |
| CAD | CAE | CAM | H17 | 1.0° | 0.0° |
| CAD | NAB | CAC | CAA | 118.0° | 124.0° |
| NAB | CAD | H8 | H9 | 118.3° | 119.9° |
| CAD | NAB | CAC | H11 | 180.0° | 60.0° |
| CAD | NAB | CAC | H12 | 60.0° | 180.0° |
| CAD | NAB | CAC | H13 | 60.0° | 60.0° |
| CAD | NAB | CAA | H14 | 180.0° | 60.0° |
| CAD | NAB | CAA | H15 | 60.0° | 180.0° |
| CAD | NAB | CAA | H16 | 60.0° | 60.0° |
| CAC | NAB | CAD | H8 | 21.7° | 50.0° |
| CAC | NAB | CAD | H9 | 140.6° | 70.0° |
| NAB | CAC | H11 | H12 | 120.0° | 120.0° |
| NAB | CAC | H11 | H13 | 120.0° | 120.0° |
| NAB | CAC | H12 | H13 | 120.0° | 120.0° |
| CAC | NAB | CAA | H14 | 60.4° | 176.0° |
| CAC | NAB | CAA | H15 | 59.7° | 56.1° |
| CAC | NAB | CAA | H16 | 179.6° | 64.0° |
| CAA | NAB | CAD | H8 | 96.2° | 173.9° |
| CAA | NAB | CAD | H9 | 22.7° | 54.0° |
| CAA | NAB | CAC | H11 | 62.0° | 64.0° |
| CAA | NAB | CAC | H12 | 178.0° | 56.1° |
| CAA | NAB | CAC | H13 | 58.0° | 176.1° |
| NAB | CAA | H14 | H15 | 120.0° | 120.0° |
| NAB | CAA | H14 | H16 | 120.0° | 120.0° |
| NAB | CAA | H15 | H16 | 120.0° | 120.0° |
| H1 | C5 | C6 | H2 | 2.9° | 0.0° |
| H3 | CAV | CAW | H4 | 3.2° | 0.2° |
| H5 | CAZ | CBA | H6 | 0.5° | 0.0° |
| H11 | CAC | H12 | H13 | 120.0° | 120.0° |
| H14 | CAA | H15 | H16 | 120.0° | 120.0° |
| H17 | CAM | CAL | H18 | 1.2° | 0.0° |
