4X1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.42Å | Aromatic |
| CAL | CAH | sing | 1.51Å | 1.41Å | |
| CAM | CAK | sing | 1.51Å | 1.41Å | |
| CAH | CAJ | sing | 1.53Å | 1.53Å | |
| CAJ | NAN | sing | 1.47Å | 1.47Å | |
| CAK | NAN | sing | 1.47Å | 1.48Å | |
| NAN | CAI | sing | 1.47Å | 1.47Å | |
| CAI | CAG | sing | 1.53Å | 1.53Å | |
| CAG | CAF | sing | 1.53Å | 1.53Å | |
| CAF | NAA | sing | 1.47Å | 1.47Å | |
| CAJ | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.08Å | 1.08Å | |
| CAC | H7 | sing | 1.08Å | 1.08Å | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAI | H12 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.09Å | 1.10Å | |
| CAG | H14 | sing | 1.09Å | 1.10Å | |
| CAG | H15 | sing | 1.09Å | 1.10Å | |
| CAF | H16 | sing | 1.09Å | 1.10Å | |
| CAF | H17 | sing | 1.09Å | 1.10Å | |
| NAA | H18 | sing | 1.01Å | 1.00Å | |
| NAA | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAB | CAD | 119.4° | 119.8° |
| CAB | CAC | CAE | 120.1° | 119.9° |
| CAC | CAB | H6 | 120.3° | 120.1° |
| CAB | CAC | H7 | 119.9° | 120.0° |
| CAB | CAD | CAL | 121.5° | 120.3° |
| CAB | CAD | H5 | 119.3° | 119.9° |
| CAD | CAB | H6 | 120.3° | 120.0° |
| CAC | CAE | CAM | 120.5° | 120.3° |
| CAE | CAC | H7 | 120.0° | 120.0° |
| CAC | CAE | H8 | 119.7° | 119.8° |
| CAD | CAL | CAM | 119.2° | 119.8° |
| CAD | CAL | CAH | 117.2° | 118.5° |
| CAL | CAD | H5 | 119.3° | 119.8° |
| CAE | CAM | CAL | 119.3° | 119.8° |
| CAE | CAM | CAK | 118.9° | 118.4° |
| CAM | CAE | H8 | 119.8° | 119.9° |
| CAM | CAL | CAH | 123.6° | 121.7° |
| CAL | CAM | CAK | 121.8° | 121.8° |
| CAL | CAH | CAJ | 110.5° | 110.0° |
| CAL | CAH | H3 | 109.2° | 109.4° |
| CAL | CAH | H4 | 109.2° | 109.4° |
| CAM | CAK | NAN | 109.7° | 110.5° |
| CAM | CAK | H9 | 109.4° | 109.3° |
| CAM | CAK | H10 | 109.4° | 109.3° |
| CAH | CAJ | NAN | 109.0° | 108.5° |
| CAH | CAJ | H1 | 109.6° | 109.7° |
| CAH | CAJ | H2 | 109.6° | 109.8° |
| CAJ | CAH | H3 | 109.2° | 109.4° |
| CAJ | CAH | H4 | 109.2° | 109.3° |
| CAJ | NAN | CAK | 110.0° | 110.3° |
| CAJ | NAN | CAI | 111.7° | 111.0° |
| NAN | CAJ | H1 | 109.6° | 109.7° |
| NAN | CAJ | H2 | 109.6° | 109.6° |
| CAK | NAN | CAI | 114.0° | 111.0° |
| NAN | CAK | H9 | 109.4° | 109.3° |
| NAN | CAK | H10 | 109.4° | 109.3° |
| NAN | CAI | CAG | 108.6° | 109.5° |
| NAN | CAI | H12 | 109.7° | 109.4° |
| NAN | CAI | H13 | 109.7° | 109.4° |
| CAI | CAG | CAF | 113.3° | 109.4° |
| CAG | CAI | H12 | 109.7° | 109.5° |
| CAG | CAI | H13 | 109.7° | 109.5° |
| CAI | CAG | H14 | 108.5° | 109.4° |
| CAI | CAG | H15 | 108.5° | 109.4° |
| CAG | CAF | NAA | 108.2° | 109.4° |
| CAF | CAG | H14 | 108.5° | 109.5° |
| CAF | CAG | H15 | 108.5° | 109.5° |
| CAG | CAF | H16 | 109.8° | 109.5° |
| CAG | CAF | H17 | 109.8° | 109.5° |
| NAA | CAF | H16 | 109.8° | 109.4° |
| NAA | CAF | H17 | 109.8° | 109.5° |
| CAF | NAA | H18 | 109.5° | 111.0° |
| CAF | NAA | H19 | 109.5° | 111.0° |
| H1 | CAJ | H2 | 109.5° | 109.6° |
| H3 | CAH | H4 | 109.5° | 109.4° |
| H9 | CAK | H10 | 109.4° | 109.1° |
| H12 | CAI | H13 | 109.5° | 109.5° |
| H14 | CAG | H15 | 109.5° | 109.5° |
| H16 | CAF | H17 | 109.5° | 109.5° |
| H18 | NAA | H19 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAB | CAD | H6 | 180.0° | 180.0° |
| CAB | CAC | CAE | H7 | 180.0° | 180.0° |
| CAC | CAB | CAD | CAL | 0.8° | 0.0° |
| CAB | CAC | CAE | CAM | 0.3° | 0.0° |
| CAC | CAB | CAD | H5 | 179.2° | 180.0° |
| CAB | CAC | CAE | H8 | 179.7° | 180.0° |
| CAD | CAB | CAC | CAE | 0.5° | 0.1° |
| CAB | CAD | CAL | H5 | 180.0° | 179.9° |
| CAB | CAD | CAL | CAM | 0.3° | 0.1° |
| CAB | CAD | CAL | CAH | 179.6° | 179.8° |
| CAD | CAB | CAC | H7 | 179.5° | 179.9° |
| CAC | CAE | CAM | H8 | 180.0° | 180.0° |
| CAC | CAE | CAM | CAL | 0.7° | 0.2° |
| CAC | CAE | CAM | CAK | 179.9° | 179.5° |
| CAE | CAC | CAB | H6 | 179.5° | 179.9° |
| CAD | CAL | CAM | CAE | 0.4° | 0.2° |
| CAD | CAL | CAM | CAH | 179.9° | 179.8° |
| CAD | CAL | CAM | CAK | 179.6° | 179.5° |
| CAD | CAL | CAH | CAJ | 167.9° | 163.1° |
| CAD | CAL | CAH | H3 | 71.9° | 43.0° |
| CAD | CAL | CAH | H4 | 47.8° | 76.9° |
| CAL | CAD | CAB | H6 | 179.2° | 179.9° |
| CAE | CAM | CAL | CAK | 179.1° | 179.7° |
| CAE | CAM | CAL | CAH | 179.6° | 179.6° |
| CAE | CAM | CAK | NAN | 159.0° | 162.7° |
| CAM | CAE | CAC | H7 | 179.7° | 180.0° |
| CAE | CAM | CAK | H9 | 81.0° | 77.0° |
| CAE | CAM | CAK | H10 | 38.9° | 42.3° |
| CAM | CAL | CAH | CAJ | 12.0° | 17.1° |
| CAL | CAM | CAK | NAN | 20.2° | 17.7° |
| CAM | CAL | CAH | H3 | 108.2° | 137.2° |
| CAM | CAL | CAH | H4 | 132.1° | 103.0° |
| CAM | CAL | CAD | H5 | 179.7° | 179.8° |
| CAL | CAM | CAE | H8 | 179.3° | 179.9° |
| CAL | CAM | CAK | H9 | 99.9° | 102.6° |
| CAL | CAM | CAK | H10 | 140.2° | 138.0° |
| CAH | CAL | CAM | CAK | 0.5° | 0.7° |
| CAL | CAH | CAJ | H3 | 120.2° | 120.2° |
| CAL | CAH | CAJ | H4 | 120.1° | 120.1° |
| CAL | CAH | CAJ | NAN | 45.2° | 50.4° |
| CAL | CAH | CAJ | H1 | 165.1° | 170.2° |
| CAL | CAH | CAJ | H2 | 74.7° | 69.4° |
| CAL | CAH | H3 | H4 | 119.5° | 119.8° |
| CAH | CAL | CAD | H5 | 0.4° | 0.3° |
| CAM | CAK | NAN | CAJ | 54.6° | 52.5° |
| CAM | CAK | NAN | H9 | 120.1° | 120.3° |
| CAM | CAK | NAN | H10 | 120.0° | 120.3° |
| CAM | CAK | NAN | CAI | 179.0° | 176.0° |
| CAK | CAM | CAE | H8 | 0.1° | 0.5° |
| CAM | CAK | H9 | H10 | 119.9° | 119.5° |
| CAH | CAJ | NAN | H1 | 119.9° | 119.8° |
| CAH | CAJ | NAN | H2 | 119.9° | 119.9° |
| CAH | CAJ | NAN | CAK | 69.0° | 71.2° |
| CAH | CAJ | NAN | CAI | 163.3° | 165.3° |
| CAH | CAJ | H1 | H2 | 120.2° | 120.6° |
| CAJ | CAH | H3 | H4 | 119.5° | 119.7° |
| CAJ | NAN | CAK | CAI | 126.4° | 123.5° |
| CAJ | NAN | CAI | CAG | 157.0° | 170.0° |
| NAN | CAJ | H1 | H2 | 120.2° | 120.4° |
| NAN | CAJ | CAH | H3 | 74.9° | 170.6° |
| NAN | CAJ | CAH | H4 | 165.4° | 69.7° |
| CAJ | NAN | CAK | H9 | 65.5° | 67.7° |
| CAJ | NAN | CAK | H10 | 174.7° | 172.8° |
| CAJ | NAN | CAI | H12 | 37.2° | 50.0° |
| CAJ | NAN | CAI | H13 | 83.1° | 70.0° |
| CAK | NAN | CAI | CAG | 77.5° | 67.0° |
| CAK | NAN | CAJ | H1 | 171.1° | 169.0° |
| CAK | NAN | CAJ | H2 | 50.9° | 48.6° |
| NAN | CAK | H9 | H10 | 119.9° | 119.5° |
| CAK | NAN | CAI | H12 | 162.6° | 173.0° |
| CAK | NAN | CAI | H13 | 42.4° | 53.1° |
| NAN | CAI | CAG | H12 | 119.8° | 120.0° |
| NAN | CAI | CAG | H13 | 119.9° | 120.0° |
| NAN | CAI | CAG | CAF | 166.2° | 180.0° |
| CAI | NAN | CAJ | H1 | 43.4° | 45.6° |
| CAI | NAN | CAJ | H2 | 76.8° | 74.8° |
| CAI | NAN | CAK | H9 | 60.9° | 55.7° |
| CAI | NAN | CAK | H10 | 59.0° | 63.7° |
| NAN | CAI | H12 | H13 | 120.4° | 119.9° |
| NAN | CAI | CAG | H14 | 73.2° | 60.0° |
| NAN | CAI | CAG | H15 | 45.7° | 60.0° |
| CAI | CAG | CAF | H14 | 120.5° | 119.9° |
| CAI | CAG | CAF | H15 | 120.5° | 120.0° |
| CAI | CAG | CAF | NAA | 164.4° | 180.0° |
| CAG | CAI | H12 | H13 | 120.4° | 120.1° |
| CAI | CAG | H14 | H15 | 118.3° | 120.0° |
| CAI | CAG | CAF | H16 | 44.6° | 60.1° |
| CAI | CAG | CAF | H17 | 75.9° | 60.0° |
| CAG | CAF | NAA | H16 | 119.8° | 119.9° |
| CAG | CAF | NAA | H17 | 119.8° | 120.0° |
| CAF | CAG | CAI | H12 | 46.4° | 60.1° |
| CAF | CAG | CAI | H13 | 73.9° | 60.0° |
| CAF | CAG | H14 | H15 | 118.3° | 120.1° |
| CAG | CAF | H16 | H17 | 120.6° | 120.1° |
| CAG | CAF | NAA | H18 | 180.0° | 180.0° |
| CAG | CAF | NAA | H19 | 60.0° | 56.1° |
| NAA | CAF | CAG | H14 | 75.1° | 60.1° |
| NAA | CAF | CAG | H15 | 43.8° | 60.0° |
| NAA | CAF | H16 | H17 | 120.6° | 120.0° |
| CAF | NAA | H18 | H19 | 120.0° | 123.9° |
| H1 | CAJ | CAH | H3 | 45.0° | 69.7° |
| H1 | CAJ | CAH | H4 | 74.7° | 50.1° |
| H2 | CAJ | CAH | H3 | 165.2° | 50.8° |
| H2 | CAJ | CAH | H4 | 45.4° | 170.6° |
| H5 | CAD | CAB | H6 | 0.8° | 0.0° |
| H6 | CAB | CAC | H7 | 0.4° | 0.1° |
| H7 | CAC | CAE | H8 | 0.3° | 0.0° |
| H12 | CAI | CAG | H14 | 166.9° | 180.0° |
| H12 | CAI | CAG | H15 | 74.2° | 60.0° |
| H13 | CAI | CAG | H14 | 46.6° | 60.0° |
| H13 | CAI | CAG | H15 | 165.5° | 180.0° |
| H14 | CAG | CAF | H16 | 165.1° | 180.0° |
| H14 | CAG | CAF | H17 | 44.7° | 59.9° |
| H15 | CAG | CAF | H16 | 76.0° | 59.9° |
| H15 | CAG | CAF | H17 | 163.6° | 180.0° |
| H16 | CAF | NAA | H18 | 60.2° | 60.0° |
| H16 | CAF | NAA | H19 | 179.8° | 176.0° |
| H17 | CAF | NAA | H18 | 60.2° | 60.0° |
| H17 | CAF | NAA | H19 | 59.8° | 63.9° |
