CGX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAS | CAR | sing | 1.53Å | 1.45Å | |
| CAS | CAQ | sing | 1.53Å | 1.51Å | |
| CAR | CAQ | sing | 1.53Å | 1.54Å | |
| CAK | CAJ | sing | 1.53Å | 1.52Å | |
| CAQ | NAP | sing | 1.46Å | 1.46Å | |
| CAJ | C5 | sing | 1.51Å | 1.42Å | |
| NAP | C4 | sing | 1.39Å | 1.32Å | |
| CAF | CAC | sing | 1.53Å | 1.54Å | |
| CAF | NAE | sing | 1.47Å | 1.49Å | |
| CAC | CAB | sing | 1.53Å | 1.52Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | NAE | sing | 1.39Å | 1.36Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| NAE | CAD | sing | 1.47Å | 1.48Å | |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| CAB | CAA | sing | 1.53Å | 1.51Å | |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | NAO | sing | 1.38Å | 1.33Å | |
| CAD | CAA | sing | 1.53Å | 1.53Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAD | H7 | sing | 1.09Å | 1.10Å | |
| CAD | H8 | sing | 1.09Å | 1.10Å | |
| CAF | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å | |
| CAK | H13 | sing | 1.09Å | 1.10Å | |
| CAK | H14 | sing | 1.09Å | 1.10Å | |
| CAK | H15 | sing | 1.09Å | 1.10Å | |
| CAQ | H16 | sing | 1.09Å | 1.10Å | |
| CAR | H17 | sing | 1.09Å | 1.10Å | |
| CAR | H18 | sing | 1.09Å | 1.10Å | |
| CAS | H19 | sing | 1.09Å | 1.10Å | |
| CAS | H20 | sing | 1.09Å | 1.10Å | |
| NAO | H21 | sing | 0.97Å | 1.00Å | |
| NAO | H22 | sing | 0.97Å | 1.00Å | |
| NAP | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | CAS | CAQ | 63.0° | 60.0° |
| CAS | CAR | CAQ | 60.4° | 60.0° |
| CAS | CAR | H17 | 119.9° | 117.5° |
| CAS | CAR | H18 | 120.0° | 117.5° |
| CAR | CAS | H19 | 119.5° | 117.5° |
| CAR | CAS | H20 | 119.5° | 117.4° |
| CAS | CAQ | CAR | 56.6° | 60.1° |
| CAS | CAQ | NAP | 124.6° | 117.5° |
| CAS | CAQ | H16 | 116.9° | 117.5° |
| CAQ | CAS | H19 | 119.5° | 117.5° |
| CAQ | CAS | H20 | 119.5° | 117.4° |
| CAR | CAQ | NAP | 104.1° | 117.5° |
| CAR | CAQ | H16 | 116.3° | 117.5° |
| CAQ | CAR | H17 | 119.9° | 117.5° |
| CAQ | CAR | H18 | 119.9° | 117.5° |
| CAK | CAJ | C5 | 115.0° | 109.4° |
| CAK | CAJ | H11 | 108.1° | 109.5° |
| CAK | CAJ | H12 | 108.0° | 109.5° |
| CAJ | CAK | H13 | 109.5° | 109.5° |
| CAJ | CAK | H14 | 109.4° | 109.5° |
| CAJ | CAK | H15 | 109.5° | 109.5° |
| CAQ | NAP | C4 | 135.0° | 120.0° |
| NAP | CAQ | H16 | 117.8° | 115.5° |
| CAQ | NAP | H23 | 102.8° | 120.0° |
| CAJ | C5 | C4 | 116.7° | 120.8° |
| CAJ | C5 | C6 | 125.6° | 120.8° |
| C5 | CAJ | H11 | 108.1° | 109.5° |
| C5 | CAJ | H12 | 108.1° | 109.5° |
| NAP | C4 | C5 | 110.7° | 120.5° |
| NAP | C4 | N3 | 126.4° | 120.4° |
| C4 | NAP | H23 | 102.8° | 120.0° |
| CAC | CAF | NAE | 110.4° | 109.5° |
| CAF | CAC | CAB | 110.3° | 109.3° |
| CAF | CAC | H5 | 109.3° | 109.5° |
| CAF | CAC | H6 | 109.3° | 109.5° |
| CAC | CAF | H9 | 109.2° | 109.4° |
| CAC | CAF | H10 | 109.3° | 109.5° |
| CAF | NAE | C6 | 123.9° | 111.0° |
| CAF | NAE | CAD | 116.8° | 111.2° |
| NAE | CAF | H9 | 109.2° | 109.4° |
| NAE | CAF | H10 | 109.2° | 109.5° |
| CAC | CAB | CAA | 108.7° | 109.2° |
| CAC | CAB | H3 | 109.7° | 109.5° |
| CAC | CAB | H4 | 109.7° | 109.6° |
| CAB | CAC | H5 | 109.3° | 109.5° |
| CAB | CAC | H6 | 109.3° | 109.5° |
| C4 | C5 | C6 | 117.6° | 118.4° |
| C5 | C4 | N3 | 122.4° | 119.1° |
| C5 | C6 | NAE | 125.4° | 120.4° |
| C5 | C6 | N1 | 117.7° | 119.1° |
| C4 | N3 | C2 | 118.2° | 120.8° |
| NAE | C6 | N1 | 116.9° | 120.4° |
| C6 | NAE | CAD | 119.0° | 111.1° |
| C6 | N1 | C2 | 123.4° | 120.8° |
| NAE | CAD | CAA | 112.3° | 109.5° |
| NAE | CAD | H7 | 108.8° | 109.5° |
| NAE | CAD | H8 | 108.8° | 109.4° |
| N3 | C2 | N1 | 120.5° | 121.8° |
| N3 | C2 | NAO | 121.6° | 119.1° |
| CAB | CAA | CAD | 111.7° | 109.3° |
| CAB | CAA | H1 | 108.9° | 109.5° |
| CAB | CAA | H2 | 108.9° | 109.5° |
| CAA | CAB | H3 | 109.6° | 109.5° |
| CAA | CAB | H4 | 109.7° | 109.5° |
| N1 | C2 | NAO | 117.9° | 119.2° |
| C2 | NAO | H21 | 109.5° | 120.0° |
| C2 | NAO | H22 | 109.5° | 120.0° |
| CAD | CAA | H1 | 108.9° | 109.5° |
| CAD | CAA | H2 | 108.9° | 109.5° |
| CAA | CAD | H7 | 108.7° | 109.4° |
| CAA | CAD | H8 | 108.7° | 109.4° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H3 | CAB | H4 | 109.5° | 109.6° |
| H5 | CAC | H6 | 109.4° | 109.5° |
| H7 | CAD | H8 | 109.5° | 109.5° |
| H9 | CAF | H10 | 109.5° | 109.5° |
| H11 | CAJ | H12 | 109.5° | 109.5° |
| H13 | CAK | H14 | 109.5° | 109.5° |
| H13 | CAK | H15 | 109.5° | 109.5° |
| H14 | CAK | H15 | 109.5° | 109.4° |
| H17 | CAR | H18 | 109.4° | 115.6° |
| H19 | CAS | H20 | 109.5° | 115.6° |
| H21 | NAO | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | CAS | CAQ | H19 | 110.3° | 107.5° |
| CAR | CAS | CAQ | H20 | 110.2° | 107.4° |
| CAS | CAR | CAQ | H17 | 109.6° | 107.5° |
| CAS | CAR | CAQ | H18 | 109.6° | 107.4° |
| CAR | CAS | CAQ | NAP | 84.2° | 107.5° |
| CAR | CAS | CAQ | H16 | 105.1° | 107.5° |
| CAS | CAR | H17 | H18 | 144.5° | 145.7° |
| CAR | CAS | H19 | H20 | 143.1° | 145.7° |
| CAS | CAQ | NAP | H16 | 170.7° | 145.7° |
| CAS | CAQ | NAP | C4 | 91.3° | 136.2° |
| CAQ | CAS | H19 | H20 | 143.1° | 145.7° |
| CAS | CAQ | NAP | H23 | 145.5° | 43.8° |
| CAR | CAQ | NAP | H16 | 130.4° | 145.6° |
| CAR | CAQ | NAP | C4 | 150.3° | 155.1° |
| CAQ | CAR | H17 | H18 | 144.5° | 145.7° |
| CAR | CAQ | NAP | H23 | 86.6° | 24.9° |
| CAK | CAJ | C5 | H11 | 120.8° | 120.0° |
| CAK | CAJ | C5 | H12 | 120.8° | 120.0° |
| CAK | CAJ | C5 | C4 | 85.6° | 85.0° |
| CAK | CAJ | C5 | C6 | 97.2° | 95.4° |
| CAK | CAJ | H11 | H12 | 117.5° | 120.0° |
| CAJ | CAK | H13 | H14 | 120.0° | 120.0° |
| CAJ | CAK | H13 | H15 | 120.0° | 120.1° |
| CAJ | CAK | H14 | H15 | 120.0° | 120.0° |
| CAQ | NAP | C4 | H23 | 123.2° | 180.0° |
| CAQ | NAP | C4 | C5 | 122.4° | 180.0° |
| CAQ | NAP | C4 | N3 | 65.2° | 0.0° |
| NAP | CAQ | CAR | H17 | 128.0° | 0.0° |
| NAP | CAQ | CAR | H18 | 12.8° | 145.0° |
| NAP | CAQ | CAS | H19 | 26.1° | 145.0° |
| NAP | CAQ | CAS | H20 | 165.5° | 0.1° |
| CAJ | C5 | C4 | NAP | 2.3° | 0.3° |
| CAJ | C5 | C4 | C6 | 177.4° | 179.7° |
| CAJ | C5 | C4 | N3 | 175.0° | 179.7° |
| CAJ | C5 | C6 | NAE | 4.0° | 0.2° |
| CAJ | C5 | C6 | N1 | 177.2° | 179.7° |
| C5 | CAJ | H11 | H12 | 117.5° | 120.0° |
| C5 | CAJ | CAK | H13 | 180.0° | 60.0° |
| C5 | CAJ | CAK | H14 | 60.0° | 180.0° |
| C5 | CAJ | CAK | H15 | 60.0° | 60.0° |
| NAP | C4 | C5 | N3 | 172.7° | 180.0° |
| NAP | C4 | C5 | C6 | 175.1° | 180.0° |
| NAP | C4 | N3 | C2 | 175.1° | 180.0° |
| C4 | NAP | CAQ | H16 | 79.3° | 9.4° |
| CAC | CAF | NAE | H9 | 120.1° | 120.0° |
| CAC | CAF | NAE | H10 | 120.2° | 120.0° |
| CAF | CAC | CAB | H5 | 120.1° | 119.9° |
| CAF | CAC | CAB | H6 | 120.1° | 120.0° |
| CAC | CAF | NAE | C6 | 139.0° | 174.2° |
| CAC | CAF | NAE | CAD | 48.1° | 61.7° |
| CAF | CAC | CAB | CAA | 61.8° | 57.6° |
| CAF | CAC | CAB | H3 | 178.3° | 62.2° |
| CAF | CAC | CAB | H4 | 58.1° | 177.6° |
| CAF | CAC | H5 | H6 | 119.6° | 120.1° |
| CAC | CAF | H9 | H10 | 119.6° | 120.0° |
| NAE | CAF | CAC | CAB | 55.6° | 59.1° |
| CAF | NAE | C6 | C5 | 52.8° | 118.6° |
| CAF | NAE | C6 | CAD | 172.7° | 124.2° |
| CAF | NAE | C6 | N1 | 126.1° | 61.4° |
| CAF | NAE | CAD | CAA | 45.6° | 61.7° |
| NAE | CAF | CAC | H5 | 64.5° | 179.1° |
| NAE | CAF | CAC | H6 | 175.8° | 60.8° |
| CAF | NAE | CAD | H7 | 74.8° | 178.3° |
| CAF | NAE | CAD | H8 | 166.0° | 58.3° |
| NAE | CAF | H9 | H10 | 119.6° | 120.0° |
| CAC | CAB | CAA | H3 | 119.9° | 119.9° |
| CAC | CAB | CAA | H4 | 119.9° | 120.0° |
| CAC | CAB | CAA | CAD | 58.9° | 57.6° |
| CAC | CAB | CAA | H1 | 61.4° | 62.3° |
| CAC | CAB | CAA | H2 | 179.3° | 177.6° |
| CAC | CAB | H3 | H4 | 120.4° | 120.2° |
| CAB | CAC | H5 | H6 | 119.6° | 120.1° |
| CAB | CAC | CAF | H9 | 64.5° | 60.8° |
| CAB | CAC | CAF | H10 | 175.8° | 179.2° |
| C4 | C5 | C6 | NAE | 178.9° | 179.9° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C5 | C4 | N3 | C2 | 3.6° | 0.0° |
| C4 | C5 | CAJ | H11 | 35.2° | 155.0° |
| C4 | C5 | CAJ | H12 | 153.6° | 35.1° |
| C5 | C4 | NAP | H23 | 114.4° | 0.0° |
| C6 | C5 | C4 | N3 | 2.3° | 0.0° |
| C5 | C6 | NAE | N1 | 178.8° | 180.0° |
| C5 | C6 | NAE | CAD | 134.5° | 117.1° |
| C5 | C6 | N1 | C2 | 1.3° | 0.0° |
| C6 | C5 | CAJ | H11 | 141.9° | 24.6° |
| C6 | C5 | CAJ | H12 | 23.5° | 144.6° |
| C4 | N3 | C2 | N1 | 2.4° | 0.0° |
| C4 | N3 | C2 | NAO | 177.6° | 180.0° |
| N3 | C4 | NAP | H23 | 57.9° | 180.0° |
| NAE | C6 | N1 | C2 | 179.8° | 179.9° |
| C6 | NAE | CAD | CAA | 141.2° | 174.2° |
| C6 | NAE | CAD | H7 | 98.4° | 54.2° |
| C6 | NAE | CAD | H8 | 20.7° | 65.8° |
| C6 | NAE | CAF | H9 | 100.9° | 65.9° |
| C6 | NAE | CAF | H10 | 18.8° | 54.1° |
| N1 | C6 | NAE | CAD | 46.7° | 62.8° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | NAO | 180.0° | 180.0° |
| NAE | CAD | CAA | CAB | 50.2° | 59.2° |
| NAE | CAD | CAA | H7 | 120.4° | 120.0° |
| NAE | CAD | CAA | H8 | 120.5° | 120.0° |
| NAE | CAD | CAA | H1 | 70.1° | 60.8° |
| NAE | CAD | CAA | H2 | 170.6° | 179.1° |
| NAE | CAD | H7 | H8 | 118.7° | 120.0° |
| CAD | NAE | CAF | H9 | 72.0° | 58.3° |
| CAD | NAE | CAF | H10 | 168.3° | 178.3° |
| N3 | C2 | N1 | NAO | 179.9° | 180.0° |
| N3 | C2 | NAO | H21 | 0.0° | 180.0° |
| N3 | C2 | NAO | H22 | 120.0° | 0.0° |
| CAB | CAA | CAD | H1 | 120.4° | 119.9° |
| CAB | CAA | CAD | H2 | 120.3° | 120.0° |
| CAB | CAA | H1 | H2 | 119.0° | 120.1° |
| CAA | CAB | H3 | H4 | 120.4° | 120.1° |
| CAA | CAB | CAC | H5 | 58.3° | 177.6° |
| CAA | CAB | CAC | H6 | 178.0° | 62.3° |
| CAB | CAA | CAD | H7 | 70.2° | 179.2° |
| CAB | CAA | CAD | H8 | 170.7° | 60.8° |
| N1 | C2 | NAO | H21 | 179.9° | 0.0° |
| N1 | C2 | NAO | H22 | 60.1° | 180.0° |
| C2 | NAO | H21 | H22 | 120.0° | 180.0° |
| CAD | CAA | H1 | H2 | 119.0° | 120.1° |
| CAD | CAA | CAB | H3 | 178.8° | 62.2° |
| CAD | CAA | CAB | H4 | 60.9° | 177.6° |
| CAA | CAD | H7 | H8 | 118.7° | 120.0° |
| H1 | CAA | CAB | H3 | 58.5° | 177.8° |
| H1 | CAA | CAB | H4 | 178.7° | 57.7° |
| H1 | CAA | CAD | H7 | 169.5° | 59.3° |
| H1 | CAA | CAD | H8 | 50.3° | 179.3° |
| H2 | CAA | CAB | H3 | 60.8° | 57.8° |
| H2 | CAA | CAB | H4 | 59.4° | 62.4° |
| H2 | CAA | CAD | H7 | 50.1° | 60.8° |
| H2 | CAA | CAD | H8 | 69.0° | 59.2° |
| H3 | CAB | CAC | H5 | 61.5° | 57.7° |
| H3 | CAB | CAC | H6 | 58.2° | 177.8° |
| H4 | CAB | CAC | H5 | 178.2° | 62.5° |
| H4 | CAB | CAC | H6 | 62.1° | 57.6° |
| H5 | CAC | CAF | H9 | 175.4° | 59.1° |
| H5 | CAC | CAF | H10 | 55.6° | 60.9° |
| H6 | CAC | CAF | H9 | 55.6° | 179.2° |
| H6 | CAC | CAF | H10 | 64.1° | 59.2° |
| H11 | CAJ | CAK | H13 | 59.2° | 60.0° |
| H11 | CAJ | CAK | H14 | 60.8° | 60.0° |
| H11 | CAJ | CAK | H15 | 179.2° | 180.0° |
| H12 | CAJ | CAK | H13 | 59.2° | 180.0° |
| H12 | CAJ | CAK | H14 | 179.2° | 60.0° |
| H12 | CAJ | CAK | H15 | 60.8° | 60.0° |
| H13 | CAK | H14 | H15 | 120.0° | 120.0° |
| H16 | CAQ | CAR | H17 | 3.4° | 145.0° |
| H16 | CAQ | CAR | H18 | 144.2° | 0.0° |
| H16 | CAQ | CAS | H19 | 144.7° | 0.0° |
| H16 | CAQ | CAS | H20 | 5.2° | 145.1° |
| H16 | CAQ | NAP | H23 | 43.8° | 170.5° |
| H17 | CAR | CAS | H19 | 140.1° | 145.1° |
| H17 | CAR | CAS | H20 | 0.7° | 0.0° |
| H18 | CAR | CAS | H19 | 0.7° | 0.0° |
| H18 | CAR | CAS | H20 | 140.1° | 145.1° |
