RXT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | NAM | doub | 1.32Å | 1.32Å | Aromatic |
| CAE | NAP | sing | 1.32Å | 1.33Å | Aromatic |
| NAM | CAR | sing | 1.33Å | 1.35Å | Aromatic |
| NAP | CAT | doub | 1.33Å | 1.38Å | Aromatic |
| CAF | CAQ | sing | 1.41Å | 1.43Å | Aromatic |
| CAF | NAO | doub | 1.31Å | 1.34Å | Aromatic |
| CAR | CAQ | sing | 1.48Å | 1.50Å | |
| CAR | CAS | doub | 1.41Å | 1.45Å | Aromatic |
| CAQ | CAG | doub | 1.37Å | 1.42Å | Aromatic |
| NAO | NAW | sing | 1.40Å | 1.32Å | Aromatic |
| CAT | CAS | sing | 1.41Å | 1.38Å | Aromatic |
| CAT | NAN | sing | 1.37Å | 1.36Å | Aromatic |
| CAS | CAD | sing | 1.46Å | 1.46Å | Aromatic |
| NAN | CAC | sing | 1.37Å | 1.33Å | Aromatic |
| NAW | CAG | sing | 1.35Å | 1.34Å | Aromatic |
| NAW | CAV | sing | 1.46Å | 1.43Å | |
| CAJ | CAB | sing | 1.47Å | 1.53Å | |
| CAJ | CAV | sing | 1.53Å | 1.52Å | |
| CAD | CAC | doub | 1.34Å | 1.40Å | Aromatic |
| CAB | NAA | trip | 1.14Å | 1.42Å | |
| CAV | CAU | sing | 1.53Å | 1.55Å | |
| CAL | CAI | sing | 1.54Å | 1.66Å | |
| CAL | CAU | sing | 1.55Å | 1.37Å | |
| CAI | CAH | sing | 1.54Å | 1.36Å | |
| CAU | CAK | sing | 1.55Å | 1.59Å | |
| CAH | CAK | sing | 1.54Å | 1.60Å | |
| CAK | H1 | sing | 1.09Å | 1.10Å | |
| CAK | H2 | sing | 1.09Å | 1.10Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAU | H9 | sing | 1.09Å | 1.10Å | |
| CAV | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å | |
| CAG | H18 | sing | 1.08Å | 1.08Å | |
| CAF | H19 | sing | 1.08Å | 1.08Å | |
| CAE | H20 | sing | 1.08Å | 1.08Å | |
| CAD | H21 | sing | 1.08Å | 1.08Å | |
| CAC | H22 | sing | 1.08Å | 1.08Å | |
| NAN | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAM | CAE | NAP | 121.9° | 122.8° |
| CAE | NAM | CAR | 120.6° | 121.0° |
| NAM | CAE | H20 | 119.1° | 118.6° |
| CAE | NAP | CAT | 121.6° | 120.7° |
| NAP | CAE | H20 | 119.0° | 118.6° |
| NAM | CAR | CAQ | 120.9° | 120.9° |
| NAM | CAR | CAS | 120.0° | 118.2° |
| NAP | CAT | CAS | 118.7° | 118.6° |
| NAP | CAT | NAN | 132.7° | 134.4° |
| CAQ | CAF | NAO | 107.2° | 108.0° |
| CAF | CAQ | CAR | 130.1° | 126.3° |
| CAF | CAQ | CAG | 104.2° | 107.4° |
| CAQ | CAF | H19 | 126.4° | 126.0° |
| CAF | NAO | NAW | 110.5° | 108.6° |
| NAO | CAF | H19 | 126.4° | 126.0° |
| CAQ | CAR | CAS | 119.0° | 120.9° |
| CAR | CAQ | CAG | 125.6° | 126.3° |
| CAR | CAS | CAT | 117.2° | 118.6° |
| CAR | CAS | CAD | 136.7° | 135.2° |
| CAQ | CAG | NAW | 107.7° | 107.7° |
| CAQ | CAG | H18 | 126.2° | 126.2° |
| NAO | NAW | CAG | 110.3° | 108.2° |
| NAO | NAW | CAV | 126.8° | 125.8° |
| CAS | CAT | NAN | 108.5° | 107.1° |
| CAT | CAS | CAD | 106.2° | 106.2° |
| CAT | NAN | CAC | 110.6° | 110.1° |
| CAT | NAN | H23 | 124.7° | 124.9° |
| CAS | CAD | CAC | 105.3° | 106.9° |
| CAS | CAD | H21 | 127.4° | 126.6° |
| NAN | CAC | CAD | 109.4° | 109.8° |
| NAN | CAC | H22 | 125.3° | 125.1° |
| CAC | NAN | H23 | 124.7° | 125.0° |
| CAG | NAW | CAV | 122.8° | 125.9° |
| NAW | CAG | H18 | 126.1° | 126.1° |
| NAW | CAV | CAJ | 110.4° | 109.5° |
| NAW | CAV | CAU | 114.5° | 109.5° |
| NAW | CAV | H10 | 108.1° | 109.4° |
| CAB | CAJ | CAV | 109.2° | 109.5° |
| CAJ | CAB | NAA | 108.7° | 180.0° |
| CAB | CAJ | H11 | 109.6° | 109.5° |
| CAB | CAJ | H12 | 109.6° | 109.5° |
| CAJ | CAV | CAU | 109.9° | 109.5° |
| CAJ | CAV | H10 | 107.0° | 109.4° |
| CAV | CAJ | H11 | 109.5° | 109.5° |
| CAV | CAJ | H12 | 109.5° | 109.4° |
| CAC | CAD | H21 | 127.4° | 126.5° |
| CAD | CAC | H22 | 125.3° | 125.1° |
| CAV | CAU | CAL | 112.8° | 110.8° |
| CAV | CAU | CAK | 110.6° | 110.9° |
| CAV | CAU | H9 | 108.5° | 110.8° |
| CAU | CAV | H10 | 106.6° | 109.5° |
| CAI | CAL | CAU | 107.8° | 104.2° |
| CAL | CAI | CAH | 107.6° | 106.6° |
| CAL | CAI | H5 | 109.9° | 110.0° |
| CAL | CAI | H6 | 110.0° | 110.1° |
| CAI | CAL | H7 | 109.9° | 110.5° |
| CAI | CAL | H8 | 109.9° | 110.5° |
| CAL | CAU | CAK | 105.6° | 102.6° |
| CAU | CAL | H7 | 109.9° | 110.4° |
| CAU | CAL | H8 | 109.9° | 110.5° |
| CAL | CAU | H9 | 111.0° | 110.7° |
| CAI | CAH | CAK | 106.0° | 106.6° |
| CAI | CAH | H3 | 110.3° | 110.1° |
| CAI | CAH | H4 | 110.3° | 110.1° |
| CAH | CAI | H5 | 109.9° | 110.0° |
| CAH | CAI | H6 | 109.9° | 110.1° |
| CAU | CAK | CAH | 107.0° | 104.3° |
| CAU | CAK | H1 | 110.1° | 110.5° |
| CAU | CAK | H2 | 110.1° | 110.5° |
| CAK | CAU | H9 | 108.1° | 110.7° |
| CAH | CAK | H1 | 110.1° | 110.5° |
| CAH | CAK | H2 | 110.1° | 110.5° |
| CAK | CAH | H3 | 110.4° | 110.0° |
| CAK | CAH | H4 | 110.4° | 110.0° |
| H1 | CAK | H2 | 109.5° | 110.4° |
| H3 | CAH | H4 | 109.5° | 110.0° |
| H5 | CAI | H6 | 109.4° | 110.0° |
| H7 | CAL | H8 | 109.5° | 110.5° |
| H11 | CAJ | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAM | CAE | NAP | H20 | 180.0° | 179.9° |
| NAM | CAE | NAP | CAT | 0.2° | 0.0° |
| CAE | NAM | CAR | CAQ | 178.2° | 179.9° |
| CAE | NAM | CAR | CAS | 0.6° | 0.2° |
| NAP | CAE | NAM | CAR | 0.1° | 0.0° |
| CAE | NAP | CAT | CAS | 0.1° | 0.3° |
| CAE | NAP | CAT | NAN | 179.5° | 180.0° |
| NAM | CAR | CAQ | CAF | 12.4° | 145.3° |
| NAM | CAR | CAQ | CAS | 177.7° | 179.7° |
| NAM | CAR | CAQ | CAG | 164.7° | 35.2° |
| NAM | CAR | CAS | CAT | 0.8° | 0.5° |
| NAM | CAR | CAS | CAD | 179.5° | 179.7° |
| CAR | NAM | CAE | H20 | 180.0° | 180.0° |
| NAP | CAT | CAS | CAR | 0.5° | 0.5° |
| NAP | CAT | CAS | NAN | 179.5° | 179.8° |
| NAP | CAT | CAS | CAD | 179.7° | 179.6° |
| NAP | CAT | NAN | CAC | 179.6° | 179.3° |
| CAT | NAP | CAE | H20 | 179.8° | 180.0° |
| NAP | CAT | NAN | H23 | 0.4° | 0.0° |
| CAQ | CAF | NAO | H19 | 180.0° | 179.6° |
| CAF | CAQ | CAR | CAG | 177.1° | 179.6° |
| CAF | CAQ | CAR | CAS | 169.8° | 35.0° |
| CAQ | CAF | NAO | NAW | 1.1° | 0.2° |
| CAF | CAQ | CAG | NAW | 0.2° | 0.4° |
| CAF | CAQ | CAG | H18 | 179.8° | 179.7° |
| NAO | CAF | CAQ | CAR | 178.3° | 180.0° |
| NAO | CAF | CAQ | CAG | 0.8° | 0.4° |
| CAF | NAO | NAW | CAG | 0.9° | 0.0° |
| CAF | NAO | NAW | CAV | 178.9° | 179.7° |
| CAQ | CAR | CAS | CAT | 178.5° | 179.8° |
| CAQ | CAR | CAS | CAD | 1.8° | 0.0° |
| CAR | CAQ | CAG | NAW | 178.0° | 180.0° |
| CAR | CAQ | CAG | H18 | 2.1° | 0.0° |
| CAR | CAQ | CAF | H19 | 1.6° | 0.4° |
| CAS | CAR | CAQ | CAG | 13.0° | 144.5° |
| CAR | CAS | CAT | CAD | 179.8° | 179.8° |
| CAR | CAS | CAT | NAN | 179.9° | 179.6° |
| CAR | CAS | CAD | CAC | 179.8° | 180.0° |
| CAR | CAS | CAD | H21 | 0.1° | 0.0° |
| CAQ | CAG | NAW | NAO | 0.4° | 0.2° |
| CAQ | CAG | NAW | H18 | 180.0° | 180.0° |
| CAQ | CAG | NAW | CAV | 178.5° | 180.0° |
| CAG | CAQ | CAF | H19 | 179.2° | 180.0° |
| NAO | NAW | CAG | CAV | 178.1° | 179.7° |
| NAO | NAW | CAV | CAJ | 36.8° | 145.3° |
| NAO | NAW | CAV | CAU | 87.8° | 94.7° |
| NAO | NAW | CAV | H10 | 153.5° | 25.4° |
| NAO | NAW | CAG | H18 | 179.6° | 179.8° |
| NAW | NAO | CAF | H19 | 178.9° | 179.8° |
| CAS | CAT | NAN | CAC | 0.1° | 0.5° |
| CAT | CAS | CAD | CAC | 0.1° | 0.2° |
| CAT | CAS | CAD | H21 | 179.8° | 179.8° |
| CAS | CAT | NAN | H23 | 179.8° | 179.7° |
| NAN | CAT | CAS | CAD | 0.2° | 0.2° |
| CAT | NAN | CAC | H23 | 180.0° | 179.2° |
| CAT | NAN | CAC | CAD | 0.0° | 0.7° |
| CAT | NAN | CAC | H22 | 179.9° | 179.8° |
| CAS | CAD | CAC | NAN | 0.1° | 0.5° |
| CAS | CAD | CAC | H21 | 180.0° | 180.0° |
| CAS | CAD | CAC | H22 | 180.0° | 180.0° |
| NAN | CAC | CAD | H22 | 180.0° | 179.5° |
| NAN | CAC | CAD | H21 | 179.9° | 179.4° |
| CAG | NAW | CAV | CAJ | 141.0° | 35.0° |
| CAG | NAW | CAV | CAU | 94.4° | 85.0° |
| CAG | NAW | CAV | H10 | 24.3° | 155.0° |
| NAW | CAV | CAJ | CAB | 130.5° | 65.0° |
| NAW | CAV | CAJ | CAU | 127.2° | 120.0° |
| NAW | CAV | CAJ | H10 | 117.4° | 120.0° |
| NAW | CAV | CAU | H10 | 119.5° | 120.0° |
| NAW | CAV | CAU | CAL | 60.2° | 60.0° |
| NAW | CAV | CAU | CAK | 57.9° | 173.2° |
| NAW | CAV | CAU | H9 | 176.3° | 63.3° |
| NAW | CAV | CAJ | H11 | 10.6° | 175.0° |
| NAW | CAV | CAJ | H12 | 109.5° | 55.0° |
| CAV | NAW | CAG | H18 | 1.5° | 0.1° |
| CAB | CAJ | CAV | H11 | 120.0° | 120.0° |
| CAB | CAJ | CAV | H12 | 120.0° | 120.0° |
| CAB | CAJ | CAV | CAU | 102.2° | 175.0° |
| CAB | CAJ | CAV | H10 | 13.2° | 55.0° |
| CAB | CAJ | H11 | H12 | 120.2° | 120.0° |
| CAV | CAJ | CAB | NAA | 117.2° | 174.9° |
| CAJ | CAV | CAU | H10 | 115.6° | 120.0° |
| CAJ | CAV | CAU | CAL | 64.7° | 180.0° |
| CAJ | CAV | CAU | CAK | 177.2° | 66.7° |
| CAJ | CAV | CAU | H9 | 58.8° | 56.7° |
| CAV | CAJ | H11 | H12 | 120.1° | 120.0° |
| CAD | CAC | NAN | H23 | 179.9° | 179.9° |
| NAA | CAB | CAJ | H11 | 122.8° | 65.1° |
| NAA | CAB | CAJ | H12 | 2.7° | 55.0° |
| CAV | CAU | CAL | CAI | 101.5° | 156.3° |
| CAV | CAU | CAL | CAK | 121.0° | 118.4° |
| CAV | CAU | CAL | H9 | 122.1° | 123.4° |
| CAV | CAU | CAK | H9 | 118.7° | 123.5° |
| CAV | CAU | CAK | CAH | 113.8° | 156.2° |
| CAV | CAU | CAK | H1 | 126.6° | 37.5° |
| CAV | CAU | CAK | H2 | 5.8° | 85.0° |
| CAV | CAU | CAL | H7 | 138.8° | 85.0° |
| CAV | CAU | CAL | H8 | 18.3° | 37.5° |
| CAU | CAV | CAJ | H11 | 137.8° | 55.0° |
| CAU | CAV | CAJ | H12 | 17.7° | 65.0° |
| CAI | CAL | CAU | H7 | 119.7° | 118.7° |
| CAI | CAL | CAU | H8 | 119.7° | 118.7° |
| CAL | CAI | CAH | H5 | 119.7° | 119.3° |
| CAL | CAI | CAH | H6 | 119.7° | 119.3° |
| CAI | CAL | CAU | CAK | 19.5° | 37.9° |
| CAL | CAI | CAH | CAK | 19.4° | 0.0° |
| CAL | CAI | CAH | H3 | 138.9° | 119.3° |
| CAL | CAI | CAH | H4 | 100.0° | 119.3° |
| CAL | CAI | H5 | H6 | 120.9° | 121.4° |
| CAI | CAL | H7 | H8 | 120.8° | 122.7° |
| CAI | CAL | CAU | H9 | 136.5° | 80.3° |
| CAU | CAL | CAI | CAH | 26.7° | 23.6° |
| CAL | CAU | CAK | H9 | 118.9° | 118.2° |
| CAL | CAU | CAK | CAH | 8.6° | 37.9° |
| CAL | CAU | CAK | H1 | 111.0° | 80.8° |
| CAL | CAU | CAK | H2 | 128.2° | 156.7° |
| CAU | CAL | CAI | H5 | 93.0° | 95.7° |
| CAU | CAL | CAI | H6 | 146.5° | 143.0° |
| CAU | CAL | H7 | H8 | 120.8° | 122.5° |
| CAL | CAU | CAV | H10 | 179.7° | 60.0° |
| CAI | CAH | CAK | CAU | 8.5° | 23.6° |
| CAI | CAH | CAK | H3 | 119.4° | 119.3° |
| CAI | CAH | CAK | H4 | 119.4° | 119.4° |
| CAI | CAH | CAK | H1 | 128.0° | 95.1° |
| CAI | CAH | CAK | H2 | 111.2° | 142.5° |
| CAI | CAH | H3 | H4 | 121.6° | 121.5° |
| CAH | CAI | H5 | H6 | 120.9° | 121.4° |
| CAH | CAI | CAL | H7 | 93.0° | 142.3° |
| CAH | CAI | CAL | H8 | 146.5° | 95.1° |
| CAU | CAK | CAH | H1 | 119.6° | 118.7° |
| CAU | CAK | CAH | H2 | 119.6° | 118.8° |
| CAU | CAK | H1 | H2 | 121.2° | 122.6° |
| CAU | CAK | CAH | H3 | 127.9° | 95.7° |
| CAU | CAK | CAH | H4 | 111.0° | 143.0° |
| CAK | CAU | CAL | H7 | 100.2° | 156.6° |
| CAK | CAU | CAL | H8 | 139.3° | 80.8° |
| CAK | CAU | CAV | H10 | 61.6° | 53.2° |
| CAH | CAK | H1 | H2 | 121.1° | 122.6° |
| CAK | CAH | H3 | H4 | 121.6° | 121.3° |
| CAK | CAH | CAI | H5 | 100.3° | 119.3° |
| CAK | CAH | CAI | H6 | 139.2° | 119.4° |
| CAH | CAK | CAU | H9 | 127.5° | 80.3° |
| H1 | CAK | CAH | H3 | 112.5° | 145.6° |
| H1 | CAK | CAH | H4 | 8.6° | 24.3° |
| H1 | CAK | CAU | H9 | 7.9° | 161.0° |
| H2 | CAK | CAH | H3 | 8.3° | 23.1° |
| H2 | CAK | CAH | H4 | 129.4° | 98.2° |
| H2 | CAK | CAU | H9 | 112.9° | 38.5° |
| H3 | CAH | CAI | H5 | 19.2° | 0.0° |
| H3 | CAH | CAI | H6 | 101.4° | 121.3° |
| H4 | CAH | CAI | H5 | 140.3° | 121.4° |
| H4 | CAH | CAI | H6 | 19.7° | 0.0° |
| H5 | CAI | CAL | H7 | 147.3° | 23.0° |
| H5 | CAI | CAL | H8 | 26.8° | 145.6° |
| H6 | CAI | CAL | H7 | 26.7° | 98.4° |
| H6 | CAI | CAL | H8 | 93.8° | 24.3° |
| H7 | CAL | CAU | H9 | 16.7° | 38.4° |
| H8 | CAL | CAU | H9 | 103.8° | 160.9° |
| H9 | CAU | CAV | H10 | 56.8° | 176.7° |
| H10 | CAV | CAJ | H11 | 106.8° | 65.0° |
| H10 | CAV | CAJ | H12 | 133.1° | 174.9° |
| H21 | CAD | CAC | H22 | 0.1° | 0.1° |
| H22 | CAC | NAN | H23 | 0.1° | 0.6° |
