0JN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAI | doub | 1.36Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CAT | sing | 1.41Å | 1.39Å | Aromatic |
| CAF | CAK | doub | 1.36Å | 1.39Å | Aromatic |
| CAT | CAJ | doub | 1.41Å | 1.39Å | Aromatic |
| CAT | CAU | sing | 1.42Å | 1.39Å | Aromatic |
| CAK | CAU | sing | 1.41Å | 1.39Å | Aromatic |
| CAJ | CAG | sing | 1.36Å | 1.39Å | Aromatic |
| CAU | CAR | doub | 1.41Å | 1.40Å | Aromatic |
| CAA | CAY | sing | 1.53Å | 1.53Å | |
| CAB | CAY | sing | 1.53Å | 1.53Å | |
| CAG | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAY | NAX | sing | 1.46Å | 1.50Å | |
| CAY | CAC | sing | 1.53Å | 1.53Å | |
| CAR | CAH | sing | 1.36Å | 1.39Å | Aromatic |
| CAR | CAM | sing | 1.51Å | 1.40Å | |
| NAP | NAX | sing | 1.40Å | 1.20Å | Aromatic |
| NAP | CAS | doub | 1.30Å | 1.33Å | Aromatic |
| NAX | C4 | sing | 1.36Å | 1.34Å | Aromatic |
| CAS | CAM | sing | 1.51Å | 1.55Å | |
| CAS | C5 | sing | 1.41Å | 1.34Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.34Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.33Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| CAF | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAJ | H13 | sing | 1.08Å | 1.08Å | |
| CAC | H14 | sing | 1.09Å | 1.10Å | |
| CAC | H15 | sing | 1.09Å | 1.10Å | |
| CAC | H16 | sing | 1.09Å | 1.10Å | |
| NAD | H17 | sing | 0.97Å | 1.00Å | |
| NAD | H18 | sing | 0.97Å | 1.00Å | |
| CAM | H19 | sing | 1.09Å | 1.10Å | |
| CAM | H20 | sing | 1.09Å | 1.10Å | |
| CAK | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAE | CAF | 120.2° | 121.0° |
| CAE | CAI | CAT | 120.2° | 119.6° |
| CAI | CAE | H8 | 119.9° | 119.5° |
| CAE | CAI | H12 | 119.9° | 120.2° |
| CAE | CAF | CAK | 119.6° | 121.0° |
| CAF | CAE | H8 | 119.9° | 119.5° |
| CAE | CAF | H9 | 120.2° | 119.5° |
| CAI | CAT | CAJ | 119.3° | 121.3° |
| CAI | CAT | CAU | 120.2° | 119.4° |
| CAT | CAI | H12 | 119.9° | 120.2° |
| CAF | CAK | CAU | 120.7° | 119.6° |
| CAK | CAF | H9 | 120.2° | 119.5° |
| CAF | CAK | H21 | 119.6° | 120.2° |
| CAJ | CAT | CAU | 120.6° | 119.3° |
| CAT | CAJ | CAG | 119.8° | 119.7° |
| CAT | CAJ | H13 | 120.1° | 120.1° |
| CAT | CAU | CAK | 119.2° | 119.4° |
| CAT | CAU | CAR | 119.8° | 119.4° |
| CAK | CAU | CAR | 121.0° | 121.3° |
| CAU | CAK | H21 | 119.6° | 120.2° |
| CAJ | CAG | CAH | 119.6° | 121.0° |
| CAJ | CAG | H10 | 120.2° | 119.5° |
| CAG | CAJ | H13 | 120.1° | 120.2° |
| CAU | CAR | CAH | 119.1° | 119.6° |
| CAU | CAR | CAM | 122.3° | 120.2° |
| CAA | CAY | CAB | 109.4° | 109.5° |
| CAA | CAY | NAX | 110.5° | 109.5° |
| CAA | CAY | CAC | 109.4° | 109.5° |
| CAY | CAA | H2 | 109.5° | 109.5° |
| CAY | CAA | H3 | 109.5° | 109.5° |
| CAY | CAA | H4 | 109.5° | 109.5° |
| CAB | CAY | NAX | 108.9° | 109.5° |
| CAB | CAY | CAC | 108.8° | 109.5° |
| CAY | CAB | H5 | 109.5° | 109.5° |
| CAY | CAB | H6 | 109.5° | 109.5° |
| CAY | CAB | H7 | 109.4° | 109.5° |
| CAG | CAH | CAR | 121.1° | 121.0° |
| CAH | CAG | H10 | 120.2° | 119.5° |
| CAG | CAH | H11 | 119.4° | 119.5° |
| NAX | CAY | CAC | 109.8° | 109.5° |
| CAY | NAX | NAP | 120.7° | 125.8° |
| CAY | NAX | C4 | 129.6° | 125.9° |
| CAY | CAC | H14 | 109.5° | 109.5° |
| CAY | CAC | H15 | 109.4° | 109.5° |
| CAY | CAC | H16 | 109.5° | 109.5° |
| CAH | CAR | CAM | 118.5° | 120.2° |
| CAR | CAH | H11 | 119.5° | 119.5° |
| CAR | CAM | CAS | 113.8° | 109.5° |
| CAR | CAM | H19 | 108.4° | 109.4° |
| CAR | CAM | H20 | 108.3° | 109.5° |
| NAX | NAP | CAS | 110.0° | 109.7° |
| NAP | NAX | C4 | 109.7° | 108.2° |
| NAP | CAS | CAM | 122.1° | 125.7° |
| NAP | CAS | C5 | 108.4° | 108.5° |
| NAX | C4 | N3 | 131.4° | 134.6° |
| NAX | C4 | C5 | 108.0° | 106.6° |
| CAM | CAS | C5 | 129.5° | 125.7° |
| CAS | CAM | H19 | 108.3° | 109.5° |
| CAS | CAM | H20 | 108.4° | 109.4° |
| CAS | C5 | C4 | 103.9° | 107.0° |
| CAS | C5 | C6 | 135.9° | 134.7° |
| N3 | C4 | C5 | 120.6° | 118.8° |
| C4 | N3 | C2 | 120.3° | 120.7° |
| C4 | C5 | C6 | 120.2° | 118.3° |
| N3 | C2 | N1 | 117.7° | 122.6° |
| N3 | C2 | H1 | 121.1° | 118.7° |
| C5 | C6 | N1 | 121.8° | 118.4° |
| C5 | C6 | NAD | 118.2° | 120.8° |
| C2 | N1 | C6 | 119.4° | 121.2° |
| N1 | C2 | H1 | 121.2° | 118.7° |
| N1 | C6 | NAD | 120.0° | 120.8° |
| C6 | NAD | H17 | 109.5° | 120.0° |
| C6 | NAD | H18 | 109.5° | 120.0° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H4 | 109.4° | 109.4° |
| H3 | CAA | H4 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H7 | 109.5° | 109.4° |
| H6 | CAB | H7 | 109.5° | 109.4° |
| H14 | CAC | H15 | 109.5° | 109.5° |
| H14 | CAC | H16 | 109.5° | 109.5° |
| H15 | CAC | H16 | 109.5° | 109.5° |
| H17 | NAD | H18 | 109.5° | 120.0° |
| H19 | CAM | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAE | CAF | H8 | 180.0° | 179.7° |
| CAE | CAI | CAT | H12 | 180.0° | 180.0° |
| CAI | CAE | CAF | CAK | 0.1° | 0.0° |
| CAE | CAI | CAT | CAJ | 180.0° | 180.0° |
| CAE | CAI | CAT | CAU | 0.0° | 0.1° |
| CAI | CAE | CAF | H9 | 179.9° | 180.0° |
| CAF | CAE | CAI | CAT | 0.0° | 0.0° |
| CAE | CAF | CAK | H9 | 180.0° | 180.0° |
| CAE | CAF | CAK | CAU | 0.2° | 0.0° |
| CAF | CAE | CAI | H12 | 180.0° | 180.0° |
| CAE | CAF | CAK | H21 | 179.8° | 180.0° |
| CAI | CAT | CAJ | CAU | 179.9° | 179.9° |
| CAI | CAT | CAU | CAK | 0.1° | 0.1° |
| CAI | CAT | CAJ | CAG | 180.0° | 180.0° |
| CAI | CAT | CAU | CAR | 179.6° | 180.0° |
| CAT | CAI | CAE | H8 | 180.0° | 179.7° |
| CAI | CAT | CAJ | H13 | 0.0° | 0.1° |
| CAF | CAK | CAU | CAT | 0.2° | 0.0° |
| CAF | CAK | CAU | H21 | 180.0° | 180.0° |
| CAF | CAK | CAU | CAR | 179.5° | 180.0° |
| CAK | CAF | CAE | H8 | 179.9° | 179.7° |
| CAJ | CAT | CAU | CAK | 180.0° | 180.0° |
| CAT | CAJ | CAG | H13 | 180.0° | 179.9° |
| CAJ | CAT | CAU | CAR | 0.4° | 0.1° |
| CAT | CAJ | CAG | CAH | 0.0° | 0.0° |
| CAT | CAJ | CAG | H10 | 180.0° | 180.0° |
| CAJ | CAT | CAI | H12 | 0.0° | 0.1° |
| CAT | CAU | CAK | CAR | 179.7° | 179.9° |
| CAU | CAT | CAJ | CAG | 0.1° | 0.1° |
| CAT | CAU | CAR | CAH | 0.9° | 0.1° |
| CAT | CAU | CAR | CAM | 179.6° | 180.0° |
| CAU | CAT | CAI | H12 | 180.0° | 180.0° |
| CAU | CAT | CAJ | H13 | 180.0° | 179.9° |
| CAT | CAU | CAK | H21 | 179.8° | 180.0° |
| CAK | CAU | CAR | CAH | 179.5° | 180.0° |
| CAK | CAU | CAR | CAM | 0.7° | 0.0° |
| CAU | CAK | CAF | H9 | 179.8° | 180.0° |
| CAJ | CAG | CAH | H10 | 180.0° | 180.0° |
| CAJ | CAG | CAH | CAR | 0.6° | 0.0° |
| CAJ | CAG | CAH | H11 | 179.5° | 179.9° |
| CAU | CAR | CAH | CAG | 1.0° | 0.0° |
| CAU | CAR | CAH | CAM | 178.8° | 180.0° |
| CAU | CAR | CAM | CAS | 70.7° | 85.0° |
| CAU | CAR | CAH | H11 | 179.1° | 179.9° |
| CAU | CAR | CAM | H19 | 49.9° | 155.0° |
| CAU | CAR | CAM | H20 | 168.6° | 35.0° |
| CAR | CAU | CAK | H21 | 0.5° | 0.0° |
| CAA | CAY | CAB | NAX | 120.9° | 120.0° |
| CAA | CAY | CAB | CAC | 119.5° | 120.0° |
| CAA | CAY | NAX | CAC | 120.8° | 120.0° |
| CAA | CAY | NAX | NAP | 132.0° | 120.0° |
| CAA | CAY | NAX | C4 | 48.0° | 60.0° |
| CAY | CAA | H2 | H3 | 120.0° | 120.1° |
| CAY | CAA | H2 | H4 | 120.0° | 120.0° |
| CAY | CAA | H3 | H4 | 120.0° | 120.0° |
| CAA | CAY | CAB | H5 | 180.0° | 60.0° |
| CAA | CAY | CAB | H6 | 60.0° | 180.0° |
| CAA | CAY | CAB | H7 | 60.0° | 60.0° |
| CAA | CAY | CAC | H14 | 180.0° | 60.0° |
| CAA | CAY | CAC | H15 | 60.0° | 180.0° |
| CAA | CAY | CAC | H16 | 60.0° | 60.0° |
| CAB | CAY | NAX | CAC | 119.0° | 120.0° |
| CAB | CAY | NAX | NAP | 11.8° | 0.0° |
| CAB | CAY | NAX | C4 | 168.2° | 180.0° |
| CAB | CAY | CAA | H2 | 180.0° | 60.0° |
| CAB | CAY | CAA | H3 | 60.0° | 180.0° |
| CAB | CAY | CAA | H4 | 60.0° | 60.0° |
| CAY | CAB | H5 | H6 | 120.0° | 120.1° |
| CAY | CAB | H5 | H7 | 120.0° | 120.0° |
| CAY | CAB | H6 | H7 | 120.0° | 120.0° |
| CAB | CAY | CAC | H14 | 60.6° | 60.0° |
| CAB | CAY | CAC | H15 | 179.4° | 60.0° |
| CAB | CAY | CAC | H16 | 59.4° | 180.0° |
| CAG | CAH | CAR | H11 | 180.0° | 179.9° |
| CAG | CAH | CAR | CAM | 179.8° | 180.0° |
| CAH | CAG | CAJ | H13 | 180.0° | 179.9° |
| CAY | NAX | NAP | C4 | 180.0° | 180.0° |
| CAY | NAX | NAP | CAS | 179.9° | 180.0° |
| CAY | NAX | C4 | N3 | 0.1° | 0.0° |
| CAY | NAX | C4 | C5 | 179.9° | 180.0° |
| NAX | CAY | CAA | H2 | 60.1° | 180.0° |
| NAX | CAY | CAA | H3 | 59.9° | 60.0° |
| NAX | CAY | CAA | H4 | 179.9° | 60.0° |
| NAX | CAY | CAB | H5 | 59.1° | 60.0° |
| NAX | CAY | CAB | H6 | 179.1° | 60.0° |
| NAX | CAY | CAB | H7 | 60.9° | 180.0° |
| NAX | CAY | CAC | H14 | 58.5° | 180.0° |
| NAX | CAY | CAC | H15 | 61.5° | 60.0° |
| NAX | CAY | CAC | H16 | 178.5° | 60.0° |
| CAC | CAY | NAX | NAP | 107.2° | 120.0° |
| CAC | CAY | NAX | C4 | 72.8° | 60.0° |
| CAC | CAY | CAA | H2 | 60.9° | 60.1° |
| CAC | CAY | CAA | H3 | 179.0° | 60.0° |
| CAC | CAY | CAA | H4 | 59.0° | 180.0° |
| CAC | CAY | CAB | H5 | 60.5° | 180.0° |
| CAC | CAY | CAB | H6 | 59.4° | 60.0° |
| CAC | CAY | CAB | H7 | 179.5° | 60.0° |
| CAY | CAC | H14 | H15 | 120.0° | 120.0° |
| CAY | CAC | H14 | H16 | 120.0° | 120.0° |
| CAY | CAC | H15 | H16 | 120.0° | 120.0° |
| CAH | CAR | CAM | CAS | 110.5° | 95.0° |
| CAR | CAH | CAG | H10 | 179.4° | 180.0° |
| CAH | CAR | CAM | H19 | 128.9° | 25.0° |
| CAH | CAR | CAM | H20 | 10.1° | 145.0° |
| CAR | CAM | CAS | NAP | 102.3° | 84.3° |
| CAR | CAM | CAS | H19 | 120.6° | 120.0° |
| CAR | CAM | CAS | H20 | 120.6° | 120.0° |
| CAR | CAM | CAS | C5 | 78.9° | 95.7° |
| CAM | CAR | CAH | H11 | 0.3° | 0.1° |
| CAR | CAM | H19 | H20 | 118.0° | 120.0° |
| NAX | NAP | CAS | CAM | 179.3° | 180.0° |
| NAX | NAP | CAS | C5 | 0.2° | 0.0° |
| NAP | NAX | C4 | N3 | 179.9° | 180.0° |
| NAP | NAX | C4 | C5 | 0.1° | 0.0° |
| CAS | NAP | NAX | C4 | 0.1° | 0.0° |
| NAP | CAS | CAM | C5 | 178.8° | 180.0° |
| NAP | CAS | C5 | C4 | 0.3° | 0.0° |
| NAP | CAS | C5 | C6 | 180.0° | 180.0° |
| NAP | CAS | CAM | H19 | 18.4° | 155.7° |
| NAP | CAS | CAM | H20 | 137.1° | 35.7° |
| NAX | C4 | C5 | CAS | 0.2° | 0.0° |
| NAX | C4 | N3 | C5 | 179.8° | 180.0° |
| NAX | C4 | N3 | C2 | 179.9° | 180.0° |
| NAX | C4 | C5 | C6 | 180.0° | 180.0° |
| CAM | CAS | C5 | C4 | 179.2° | 180.0° |
| CAM | CAS | C5 | C6 | 1.0° | 0.0° |
| CAS | CAM | H19 | H20 | 118.0° | 120.0° |
| CAS | C5 | C4 | N3 | 180.0° | 180.0° |
| CAS | C5 | C4 | C6 | 179.8° | 180.0° |
| CAS | C5 | C6 | N1 | 179.7° | 180.0° |
| CAS | C5 | C6 | NAD | 0.5° | 0.0° |
| C5 | CAS | CAM | H19 | 160.5° | 24.3° |
| C5 | CAS | CAM | H20 | 41.7° | 144.3° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | N3 | C2 | N1 | 0.3° | 0.0° |
| C4 | N3 | C2 | H1 | 179.7° | 180.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.0° |
| C4 | C5 | C6 | NAD | 179.9° | 180.0° |
| N3 | C2 | N1 | H1 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.1° | 0.0° |
| C5 | C6 | N1 | C2 | 0.0° | 0.0° |
| C5 | C6 | N1 | NAD | 179.8° | 180.0° |
| C5 | C6 | NAD | H17 | 179.8° | 6.7° |
| C5 | C6 | NAD | H18 | 59.8° | 173.3° |
| C2 | N1 | C6 | NAD | 179.8° | 180.0° |
| C6 | N1 | C2 | H1 | 179.9° | 180.0° |
| N1 | C6 | NAD | H17 | 0.0° | 173.4° |
| N1 | C6 | NAD | H18 | 120.0° | 6.6° |
| C6 | NAD | H17 | H18 | 120.0° | 180.0° |
| H2 | CAA | H3 | H4 | 119.9° | 120.0° |
| H5 | CAB | H6 | H7 | 120.0° | 119.9° |
| H8 | CAE | CAF | H9 | 0.1° | 0.3° |
| H8 | CAE | CAI | H12 | 0.0° | 0.3° |
| H9 | CAF | CAK | H21 | 0.2° | 0.0° |
| H10 | CAG | CAH | H11 | 0.5° | 0.1° |
| H10 | CAG | CAJ | H13 | 0.1° | 0.1° |
| H14 | CAC | H15 | H16 | 120.0° | 120.0° |
