33M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAH | doub | 1.36Å | 1.41Å | Aromatic |
| CAD | CAE | sing | 1.39Å | 1.42Å | Aromatic |
| CAH | CAT | sing | 1.41Å | 1.41Å | Aromatic |
| CAE | CAJ | doub | 1.36Å | 1.39Å | Aromatic |
| CAT | CAI | doub | 1.41Å | 1.41Å | Aromatic |
| CAT | CAV | sing | 1.42Å | 1.43Å | Aromatic |
| CAI | CAF | sing | 1.36Å | 1.41Å | Aromatic |
| CAJ | CAV | sing | 1.40Å | 1.43Å | Aromatic |
| CAV | CAS | doub | 1.41Å | 1.41Å | Aromatic |
| NAM | CAK | doub | 1.31Å | 1.39Å | Aromatic |
| NAM | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| CAF | CAG | doub | 1.39Å | 1.43Å | Aromatic |
| CAK | CAR | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.34Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| CAS | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | NAX | sing | 1.39Å | 1.39Å | |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| NAB | C2 | sing | 1.38Å | 1.36Å | |
| CAR | NAX | sing | 1.40Å | 1.37Å | |
| CAR | CAL | doub | 1.39Å | 1.43Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| NAX | CAA | sing | 1.46Å | 1.52Å | |
| C5 | CAL | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.44Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | NAC | sing | 1.38Å | 1.32Å | |
| CAL | H1 | sing | 1.08Å | 1.08Å | |
| NAC | H2 | sing | 0.97Å | 1.00Å | |
| NAC | H3 | sing | 0.97Å | 1.00Å | |
| NAB | H4 | sing | 0.97Å | 1.00Å | |
| NAB | H5 | sing | 0.97Å | 1.00Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| CAE | H11 | sing | 1.08Å | 1.08Å | |
| CAD | H12 | sing | 1.08Å | 1.08Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAI | H14 | sing | 1.08Å | 1.08Å | |
| CAF | H15 | sing | 1.08Å | 1.08Å | |
| CAG | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAD | CAE | 120.7° | 121.0° |
| CAD | CAH | CAT | 120.8° | 119.6° |
| CAH | CAD | H12 | 119.7° | 119.5° |
| CAD | CAH | H13 | 119.6° | 120.2° |
| CAD | CAE | CAJ | 118.2° | 120.9° |
| CAD | CAE | H11 | 120.9° | 119.5° |
| CAE | CAD | H12 | 119.7° | 119.5° |
| CAH | CAT | CAI | 119.2° | 121.2° |
| CAH | CAT | CAV | 119.2° | 119.3° |
| CAT | CAH | H13 | 119.5° | 120.2° |
| CAE | CAJ | CAV | 122.7° | 119.7° |
| CAE | CAJ | H10 | 118.6° | 120.2° |
| CAJ | CAE | H11 | 120.9° | 119.5° |
| CAI | CAT | CAV | 121.5° | 119.5° |
| CAT | CAI | CAF | 118.3° | 120.0° |
| CAT | CAI | H14 | 120.9° | 119.9° |
| CAT | CAV | CAJ | 118.4° | 119.4° |
| CAT | CAV | CAS | 119.3° | 119.3° |
| CAI | CAF | CAG | 120.9° | 121.1° |
| CAF | CAI | H14 | 120.8° | 120.1° |
| CAI | CAF | H15 | 119.6° | 119.4° |
| CAJ | CAV | CAS | 122.3° | 121.3° |
| CAV | CAJ | H10 | 118.7° | 120.1° |
| CAV | CAS | CAG | 119.9° | 119.4° |
| CAV | CAS | NAX | 119.6° | 120.3° |
| CAK | NAM | C4 | 117.3° | 121.5° |
| NAM | CAK | CAR | 122.7° | 121.7° |
| NAM | CAK | H6 | 118.6° | 119.2° |
| NAM | C4 | N3 | 117.6° | 121.5° |
| NAM | C4 | C5 | 123.7° | 120.0° |
| CAF | CAG | CAS | 119.9° | 120.7° |
| CAG | CAF | H15 | 119.6° | 119.4° |
| CAF | CAG | H16 | 120.1° | 119.7° |
| CAK | CAR | NAX | 119.1° | 120.2° |
| CAK | CAR | CAL | 118.7° | 119.5° |
| CAR | CAK | H6 | 118.6° | 119.2° |
| C4 | N3 | C2 | 123.3° | 120.5° |
| N3 | C4 | C5 | 118.7° | 118.5° |
| N3 | C2 | NAB | 116.5° | 118.6° |
| N3 | C2 | N1 | 120.0° | 122.9° |
| CAG | CAS | NAX | 120.5° | 120.3° |
| CAS | CAG | H16 | 120.1° | 119.6° |
| CAS | NAX | CAR | 121.1° | 120.0° |
| CAS | NAX | CAA | 120.6° | 120.0° |
| C4 | C5 | CAL | 118.8° | 119.4° |
| C4 | C5 | C6 | 117.2° | 118.6° |
| NAB | C2 | N1 | 123.5° | 118.5° |
| C2 | NAB | H4 | 109.5° | 120.0° |
| C2 | NAB | H5 | 109.5° | 120.0° |
| NAX | CAR | CAL | 122.2° | 120.3° |
| CAR | NAX | CAA | 118.3° | 120.0° |
| CAR | CAL | C5 | 118.7° | 117.9° |
| CAR | CAL | H1 | 120.7° | 121.0° |
| C2 | N1 | C6 | 119.2° | 121.3° |
| NAX | CAA | H7 | 109.5° | 109.5° |
| NAX | CAA | H8 | 109.5° | 109.5° |
| NAX | CAA | H9 | 109.4° | 109.5° |
| CAL | C5 | C6 | 124.0° | 122.0° |
| C5 | CAL | H1 | 120.6° | 121.0° |
| C5 | C6 | N1 | 121.4° | 118.3° |
| C5 | C6 | NAC | 119.5° | 120.9° |
| N1 | C6 | NAC | 119.1° | 120.8° |
| C6 | NAC | H2 | 109.5° | 120.0° |
| C6 | NAC | H3 | 109.5° | 120.1° |
| H2 | NAC | H3 | 109.5° | 120.0° |
| H4 | NAB | H5 | 109.4° | 120.0° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H9 | 109.5° | 109.4° |
| H8 | CAA | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAD | CAE | H12 | 180.0° | 179.9° |
| CAD | CAH | CAT | H13 | 180.0° | 180.0° |
| CAH | CAD | CAE | CAJ | 0.2° | 0.0° |
| CAD | CAH | CAT | CAI | 178.4° | 180.0° |
| CAD | CAH | CAT | CAV | 0.3° | 0.0° |
| CAH | CAD | CAE | H11 | 179.8° | 180.0° |
| CAE | CAD | CAH | CAT | 0.7° | 0.0° |
| CAD | CAE | CAJ | H11 | 180.0° | 180.0° |
| CAD | CAE | CAJ | CAV | 1.5° | 0.0° |
| CAD | CAE | CAJ | H10 | 178.5° | 180.0° |
| CAE | CAD | CAH | H13 | 179.3° | 180.0° |
| CAH | CAT | CAI | CAV | 178.0° | 180.0° |
| CAH | CAT | CAI | CAF | 178.0° | 180.0° |
| CAH | CAT | CAV | CAJ | 1.9° | 0.0° |
| CAH | CAT | CAV | CAS | 179.3° | 179.9° |
| CAT | CAH | CAD | H12 | 179.3° | 179.9° |
| CAH | CAT | CAI | H14 | 2.0° | 0.1° |
| CAE | CAJ | CAV | CAT | 2.5° | 0.0° |
| CAE | CAJ | CAV | H10 | 180.0° | 180.0° |
| CAE | CAJ | CAV | CAS | 178.7° | 179.9° |
| CAJ | CAE | CAD | H12 | 179.8° | 179.9° |
| CAT | CAI | CAF | H14 | 180.0° | 180.0° |
| CAI | CAT | CAV | CAJ | 179.9° | 180.0° |
| CAI | CAT | CAV | CAS | 1.3° | 0.0° |
| CAT | CAI | CAF | CAG | 3.3° | 0.0° |
| CAI | CAT | CAH | H13 | 1.6° | 0.1° |
| CAT | CAI | CAF | H15 | 176.7° | 180.0° |
| CAV | CAT | CAI | CAF | 0.1° | 0.0° |
| CAT | CAV | CAJ | CAS | 178.8° | 179.9° |
| CAT | CAV | CAS | CAG | 0.7° | 0.0° |
| CAT | CAV | CAS | NAX | 179.9° | 179.7° |
| CAT | CAV | CAJ | H10 | 177.5° | 180.0° |
| CAV | CAT | CAH | H13 | 179.7° | 180.0° |
| CAV | CAT | CAI | H14 | 179.9° | 180.0° |
| CAI | CAF | CAG | H15 | 180.0° | 180.0° |
| CAI | CAF | CAG | CAS | 5.3° | 0.0° |
| CAI | CAF | CAG | H16 | 174.7° | 179.7° |
| CAJ | CAV | CAS | CAG | 178.1° | 180.0° |
| CAJ | CAV | CAS | NAX | 1.3° | 0.2° |
| CAV | CAJ | CAE | H11 | 178.5° | 180.0° |
| CAV | CAS | CAG | CAF | 3.9° | 0.0° |
| CAV | CAS | CAG | NAX | 179.4° | 179.8° |
| CAV | CAS | NAX | CAR | 75.8° | 89.7° |
| CAV | CAS | NAX | CAA | 104.0° | 90.2° |
| CAS | CAV | CAJ | H10 | 1.3° | 0.1° |
| CAV | CAS | CAG | H16 | 176.1° | 179.7° |
| NAM | CAK | CAR | H6 | 180.0° | 179.7° |
| CAK | NAM | C4 | N3 | 178.0° | 180.0° |
| CAK | NAM | C4 | C5 | 1.6° | 0.0° |
| NAM | CAK | CAR | NAX | 177.8° | 180.0° |
| NAM | CAK | CAR | CAL | 2.7° | 0.6° |
| C4 | NAM | CAK | CAR | 2.3° | 0.3° |
| NAM | C4 | N3 | C5 | 179.5° | 180.0° |
| NAM | C4 | N3 | C2 | 177.4° | 180.0° |
| NAM | C4 | C5 | CAL | 1.3° | 0.0° |
| NAM | C4 | C5 | C6 | 179.4° | 180.0° |
| C4 | NAM | CAK | H6 | 177.7° | 180.0° |
| CAF | CAG | CAS | H16 | 180.0° | 179.7° |
| CAF | CAG | CAS | NAX | 176.7° | 179.8° |
| CAG | CAF | CAI | H14 | 176.7° | 180.0° |
| CAK | CAR | NAX | CAS | 2.7° | 0.0° |
| CAK | CAR | NAX | CAL | 179.5° | 179.4° |
| CAK | CAR | NAX | CAA | 177.5° | 180.0° |
| CAK | CAR | CAL | C5 | 2.3° | 0.6° |
| CAK | CAR | CAL | H1 | 177.7° | 179.7° |
| C4 | N3 | C2 | NAB | 175.9° | 180.0° |
| C4 | N3 | C2 | N1 | 2.5° | 0.0° |
| N3 | C4 | C5 | CAL | 178.3° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C2 | N3 | C4 | C5 | 3.0° | 0.0° |
| N3 | C2 | NAB | N1 | 178.4° | 180.0° |
| N3 | C2 | N1 | C6 | 1.4° | 0.0° |
| N3 | C2 | NAB | H4 | 0.0° | 180.0° |
| N3 | C2 | NAB | H5 | 120.0° | 0.0° |
| CAG | CAS | NAX | CAR | 104.8° | 90.0° |
| CAG | CAS | NAX | CAA | 75.4° | 90.0° |
| CAS | CAG | CAF | H15 | 174.7° | 180.0° |
| CAS | NAX | CAR | CAA | 179.8° | 179.9° |
| CAS | NAX | CAR | CAL | 177.9° | 179.4° |
| CAS | NAX | CAA | H7 | 180.0° | 90.0° |
| CAS | NAX | CAA | H8 | 60.0° | 30.0° |
| CAS | NAX | CAA | H9 | 60.0° | 150.0° |
| NAX | CAS | CAG | H16 | 3.3° | 0.0° |
| C4 | C5 | CAL | CAR | 1.6° | 0.2° |
| C4 | C5 | CAL | C6 | 178.0° | 180.0° |
| C4 | C5 | C6 | N1 | 3.9° | 0.1° |
| C4 | C5 | C6 | NAC | 178.2° | 179.9° |
| C4 | C5 | CAL | H1 | 178.4° | 180.0° |
| NAB | C2 | N1 | C6 | 179.7° | 180.0° |
| C2 | NAB | H4 | H5 | 120.0° | 180.0° |
| NAX | CAR | CAL | C5 | 178.3° | 180.0° |
| NAX | CAR | CAL | H1 | 1.8° | 0.3° |
| NAX | CAR | CAK | H6 | 2.2° | 0.3° |
| CAR | NAX | CAA | H7 | 0.2° | 89.9° |
| CAR | NAX | CAA | H8 | 120.2° | 150.0° |
| CAR | NAX | CAA | H9 | 119.8° | 30.0° |
| CAL | CAR | NAX | CAA | 1.9° | 0.5° |
| CAR | CAL | C5 | H1 | 180.0° | 179.7° |
| CAR | CAL | C5 | C6 | 179.6° | 179.7° |
| CAL | CAR | CAK | H6 | 177.3° | 179.7° |
| C2 | N1 | C6 | C5 | 4.5° | 0.1° |
| C2 | N1 | C6 | NAC | 177.6° | 179.9° |
| N1 | C2 | NAB | H4 | 178.4° | 0.1° |
| N1 | C2 | NAB | H5 | 61.7° | 180.0° |
| NAX | CAA | H7 | H8 | 120.0° | 120.0° |
| NAX | CAA | H7 | H9 | 120.0° | 120.0° |
| NAX | CAA | H8 | H9 | 119.9° | 120.0° |
| CAL | C5 | C6 | N1 | 178.1° | 180.0° |
| CAL | C5 | C6 | NAC | 0.2° | 0.0° |
| C5 | C6 | N1 | NAC | 177.9° | 180.0° |
| C6 | C5 | CAL | H1 | 0.4° | 0.0° |
| C5 | C6 | NAC | H2 | 178.0° | 0.0° |
| C5 | C6 | NAC | H3 | 62.0° | 179.9° |
| N1 | C6 | NAC | H2 | 0.0° | 180.0° |
| N1 | C6 | NAC | H3 | 120.0° | 0.1° |
| C6 | NAC | H2 | H3 | 120.0° | 179.9° |
| H7 | CAA | H8 | H9 | 120.0° | 120.0° |
| H10 | CAJ | CAE | H11 | 1.5° | 0.0° |
| H11 | CAE | CAD | H12 | 0.2° | 0.1° |
| H12 | CAD | CAH | H13 | 0.7° | 0.0° |
| H14 | CAI | CAF | H15 | 3.3° | 0.0° |
| H15 | CAF | CAG | H16 | 5.3° | 0.3° |
