65J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAD | C2 | sing | 1.39Å | 1.36Å | |
| C2 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.38Å | Aromatic |
| CAA | CAJ | sing | 1.53Å | 1.55Å | |
| N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| CAJ | NAW | sing | 1.46Å | 1.50Å | |
| C4 | NAW | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| NAW | CAT | sing | 1.37Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | NAE | sing | 1.38Å | 1.35Å | |
| C5 | CAS | sing | 1.46Å | 1.39Å | Aromatic |
| CAT | CAS | doub | 1.35Å | 1.38Å | Aromatic |
| CAT | SAN | sing | 1.76Å | 2.03Å | |
| CAS | CAC | sing | 1.51Å | 1.59Å | |
| CAB | OAM | sing | 1.43Å | 1.46Å | |
| OAM | CAO | sing | 1.36Å | 1.41Å | |
| CAG | CAF | doub | 1.38Å | 1.42Å | Aromatic |
| CAG | CAO | sing | 1.39Å | 1.38Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAI | doub | 1.39Å | 1.42Å | Aromatic |
| CAH | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAQ | sing | 1.39Å | 1.44Å | Aromatic |
| CAQ | SAN | sing | 1.76Å | 1.73Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| NAD | H6 | sing | 0.97Å | 1.00Å | |
| NAD | H7 | sing | 0.97Å | 1.00Å | |
| NAE | H8 | sing | 0.97Å | 1.00Å | |
| NAE | H9 | sing | 0.97Å | 1.00Å | |
| CAC | H10 | sing | 1.09Å | 1.10Å | |
| CAC | H11 | sing | 1.09Å | 1.10Å | |
| CAC | H12 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAH | H14 | sing | 1.08Å | 1.08Å | |
| CAF | H15 | sing | 1.08Å | 1.08Å | |
| CAG | H16 | sing | 1.08Å | 1.08Å | |
| CAB | H17 | sing | 1.09Å | 1.10Å | |
| CAB | H18 | sing | 1.09Å | 1.10Å | |
| CAB | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAD | C2 | N3 | 118.3° | 118.7° |
| NAD | C2 | N1 | 120.2° | 118.8° |
| C2 | NAD | H6 | 109.5° | 120.0° |
| C2 | NAD | H7 | 109.4° | 120.0° |
| N3 | C2 | N1 | 121.6° | 122.5° |
| C2 | N3 | C4 | 119.3° | 120.7° |
| C2 | N1 | C6 | 119.1° | 121.0° |
| N3 | C4 | NAW | 127.9° | 134.1° |
| N3 | C4 | C5 | 120.8° | 118.6° |
| CAA | CAJ | NAW | 115.2° | 109.5° |
| CAJ | CAA | H1 | 109.5° | 109.5° |
| CAJ | CAA | H2 | 109.5° | 109.5° |
| CAJ | CAA | H3 | 109.4° | 109.5° |
| CAA | CAJ | H4 | 108.0° | 109.4° |
| CAA | CAJ | H5 | 108.0° | 109.5° |
| N1 | C6 | C5 | 121.3° | 118.4° |
| N1 | C6 | NAE | 117.8° | 120.8° |
| CAJ | NAW | C4 | 130.5° | 125.0° |
| CAJ | NAW | CAT | 123.4° | 125.0° |
| NAW | CAJ | H4 | 108.0° | 109.5° |
| NAW | CAJ | H5 | 108.0° | 109.4° |
| NAW | C4 | C5 | 111.3° | 107.3° |
| C4 | NAW | CAT | 106.1° | 110.0° |
| C4 | C5 | C6 | 117.9° | 118.8° |
| C4 | C5 | CAS | 104.9° | 106.3° |
| NAW | CAT | CAS | 109.7° | 109.6° |
| NAW | CAT | SAN | 125.6° | 125.2° |
| C5 | C6 | NAE | 120.8° | 120.8° |
| C6 | C5 | CAS | 137.2° | 134.8° |
| C6 | NAE | H8 | 109.5° | 120.0° |
| C6 | NAE | H9 | 109.5° | 120.1° |
| C5 | CAS | CAT | 108.0° | 106.8° |
| C5 | CAS | CAC | 132.1° | 126.6° |
| CAS | CAT | SAN | 124.7° | 125.2° |
| CAT | CAS | CAC | 119.8° | 126.6° |
| CAT | SAN | CAQ | 104.0° | 102.9° |
| CAS | CAC | H10 | 109.5° | 109.5° |
| CAS | CAC | H11 | 109.4° | 109.5° |
| CAS | CAC | H12 | 109.5° | 109.5° |
| CAB | OAM | CAO | 114.6° | 117.0° |
| OAM | CAB | H17 | 109.5° | 109.5° |
| OAM | CAB | H18 | 109.5° | 109.4° |
| OAM | CAB | H19 | 109.5° | 109.5° |
| OAM | CAO | CAG | 117.6° | 120.0° |
| OAM | CAO | CAI | 123.6° | 120.1° |
| CAF | CAG | CAO | 119.2° | 120.1° |
| CAG | CAF | CAH | 123.0° | 120.2° |
| CAG | CAF | H15 | 118.5° | 119.9° |
| CAF | CAG | H16 | 120.4° | 120.0° |
| CAG | CAO | CAI | 118.8° | 119.9° |
| CAO | CAG | H16 | 120.4° | 119.9° |
| CAF | CAH | CAQ | 118.7° | 120.0° |
| CAF | CAH | H14 | 120.7° | 120.0° |
| CAH | CAF | H15 | 118.5° | 120.0° |
| CAO | CAI | CAQ | 120.8° | 119.9° |
| CAO | CAI | H13 | 119.6° | 120.0° |
| CAH | CAQ | CAI | 119.3° | 119.9° |
| CAH | CAQ | SAN | 118.0° | 120.1° |
| CAQ | CAH | H14 | 120.6° | 120.0° |
| CAI | CAQ | SAN | 122.7° | 120.0° |
| CAQ | CAI | H13 | 119.6° | 120.1° |
| H1 | CAA | H2 | 109.4° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAJ | H5 | 109.5° | 109.5° |
| H6 | NAD | H7 | 109.5° | 120.0° |
| H8 | NAE | H9 | 109.5° | 120.0° |
| H10 | CAC | H11 | 109.5° | 109.5° |
| H10 | CAC | H12 | 109.5° | 109.5° |
| H11 | CAC | H12 | 109.5° | 109.5° |
| H17 | CAB | H18 | 109.4° | 109.5° |
| H17 | CAB | H19 | 109.5° | 109.4° |
| H18 | CAB | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAD | C2 | N3 | N1 | 179.9° | 179.5° |
| NAD | C2 | N3 | C4 | 179.4° | 180.0° |
| NAD | C2 | N1 | C6 | 179.6° | 179.7° |
| C2 | NAD | H6 | H7 | 120.0° | 179.9° |
| N3 | C2 | N1 | C6 | 0.5° | 0.3° |
| C2 | N3 | C4 | NAW | 179.2° | 179.8° |
| C2 | N3 | C4 | C5 | 0.0° | 0.5° |
| N3 | C2 | NAD | H6 | 0.0° | 0.1° |
| N3 | C2 | NAD | H7 | 120.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.5° | 0.5° |
| C2 | N1 | C6 | C5 | 1.9° | 0.0° |
| C2 | N1 | C6 | NAE | 179.3° | 179.9° |
| N1 | C2 | NAD | H6 | 179.9° | 179.5° |
| N1 | C2 | NAD | H7 | 59.9° | 0.5° |
| N3 | C4 | NAW | CAJ | 1.3° | 0.3° |
| N3 | C4 | NAW | C5 | 179.3° | 179.7° |
| N3 | C4 | NAW | CAT | 179.1° | 179.7° |
| N3 | C4 | C5 | C6 | 1.3° | 0.2° |
| N3 | C4 | C5 | CAS | 179.8° | 179.8° |
| CAA | CAJ | NAW | H4 | 120.9° | 120.0° |
| CAA | CAJ | NAW | H5 | 120.8° | 120.0° |
| CAA | CAJ | NAW | C4 | 71.6° | 90.0° |
| CAA | CAJ | NAW | CAT | 105.9° | 90.0° |
| CAJ | CAA | H1 | H2 | 120.0° | 120.0° |
| CAJ | CAA | H1 | H3 | 120.0° | 120.1° |
| CAJ | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAJ | H4 | H5 | 117.4° | 120.0° |
| N1 | C6 | C5 | C4 | 2.3° | 0.0° |
| N1 | C6 | C5 | NAE | 178.8° | 179.9° |
| N1 | C6 | C5 | CAS | 179.9° | 180.0° |
| N1 | C6 | NAE | H8 | 0.0° | 180.0° |
| N1 | C6 | NAE | H9 | 120.0° | 0.1° |
| CAJ | NAW | C4 | CAT | 177.9° | 179.9° |
| CAJ | NAW | C4 | C5 | 179.5° | 180.0° |
| CAJ | NAW | CAT | CAS | 179.7° | 180.0° |
| CAJ | NAW | CAT | SAN | 2.6° | 0.1° |
| NAW | CAJ | CAA | H1 | 180.0° | 60.0° |
| NAW | CAJ | CAA | H2 | 60.0° | 180.0° |
| NAW | CAJ | CAA | H3 | 60.0° | 60.0° |
| NAW | CAJ | H4 | H5 | 117.4° | 120.0° |
| NAW | C4 | C5 | C6 | 179.3° | 180.0° |
| NAW | C4 | C5 | CAS | 0.9° | 0.0° |
| C4 | NAW | CAT | CAS | 1.7° | 0.0° |
| C4 | NAW | CAT | SAN | 179.3° | 179.9° |
| C4 | NAW | CAJ | H4 | 49.2° | 30.0° |
| C4 | NAW | CAJ | H5 | 167.6° | 150.0° |
| C5 | C4 | NAW | CAT | 1.6° | 0.0° |
| C4 | C5 | C6 | CAS | 177.8° | 180.0° |
| C4 | C5 | C6 | NAE | 178.9° | 179.9° |
| C4 | C5 | CAS | CAT | 0.2° | 0.0° |
| C4 | C5 | CAS | CAC | 175.4° | 180.0° |
| NAW | CAT | CAS | C5 | 1.2° | 0.0° |
| NAW | CAT | CAS | SAN | 177.7° | 179.9° |
| NAW | CAT | CAS | CAC | 177.1° | 180.0° |
| NAW | CAT | SAN | CAQ | 80.9° | 120.0° |
| CAT | NAW | CAJ | H4 | 133.2° | 150.0° |
| CAT | NAW | CAJ | H5 | 14.9° | 30.1° |
| C6 | C5 | CAS | CAT | 177.8° | 180.0° |
| C6 | C5 | CAS | CAC | 2.5° | 0.0° |
| C5 | C6 | NAE | H8 | 178.8° | 0.1° |
| C5 | C6 | NAE | H9 | 58.8° | 180.0° |
| NAE | C6 | C5 | CAS | 1.1° | 0.1° |
| C6 | NAE | H8 | H9 | 120.0° | 179.9° |
| C5 | CAS | CAT | CAC | 176.0° | 180.0° |
| C5 | CAS | CAT | SAN | 178.8° | 179.9° |
| C5 | CAS | CAC | H10 | 93.2° | 90.0° |
| C5 | CAS | CAC | H11 | 146.8° | 150.1° |
| C5 | CAS | CAC | H12 | 26.8° | 30.1° |
| CAS | CAT | SAN | CAQ | 101.8° | 60.0° |
| CAT | CAS | CAC | H10 | 92.0° | 90.0° |
| CAT | CAS | CAC | H11 | 28.0° | 30.0° |
| CAT | CAS | CAC | H12 | 148.0° | 149.9° |
| SAN | CAT | CAS | CAC | 5.2° | 0.0° |
| CAT | SAN | CAQ | CAH | 41.0° | 0.2° |
| CAT | SAN | CAQ | CAI | 141.2° | 180.0° |
| CAS | CAC | H10 | H11 | 120.0° | 120.0° |
| CAS | CAC | H10 | H12 | 120.0° | 120.0° |
| CAS | CAC | H11 | H12 | 120.0° | 120.0° |
| CAB | OAM | CAO | CAG | 168.1° | 0.1° |
| CAB | OAM | CAO | CAI | 13.4° | 179.8° |
| OAM | CAB | H17 | H18 | 120.0° | 120.0° |
| OAM | CAB | H17 | H19 | 120.0° | 120.0° |
| OAM | CAB | H18 | H19 | 120.0° | 120.0° |
| OAM | CAO | CAG | CAF | 178.4° | 180.0° |
| OAM | CAO | CAG | CAI | 178.6° | 179.9° |
| OAM | CAO | CAI | CAQ | 177.9° | 179.8° |
| OAM | CAO | CAI | H13 | 2.1° | 0.1° |
| OAM | CAO | CAG | H16 | 1.6° | 0.2° |
| CAO | OAM | CAB | H17 | 180.0° | 179.9° |
| CAO | OAM | CAB | H18 | 60.0° | 60.0° |
| CAO | OAM | CAB | H19 | 60.0° | 59.9° |
| CAF | CAG | CAO | H16 | 180.0° | 179.7° |
| CAG | CAF | CAH | H15 | 180.0° | 179.9° |
| CAF | CAG | CAO | CAI | 3.0° | 0.2° |
| CAG | CAF | CAH | CAQ | 3.4° | 0.0° |
| CAG | CAF | CAH | H14 | 176.6° | 179.9° |
| CAO | CAG | CAF | CAH | 3.0° | 0.2° |
| CAG | CAO | CAI | CAQ | 3.6° | 0.1° |
| CAG | CAO | CAI | H13 | 176.4° | 179.9° |
| CAO | CAG | CAF | H15 | 177.1° | 179.7° |
| CAF | CAH | CAQ | H14 | 180.0° | 179.9° |
| CAF | CAH | CAQ | CAI | 3.8° | 0.3° |
| CAF | CAH | CAQ | SAN | 178.3° | 180.0° |
| CAH | CAF | CAG | H16 | 177.1° | 179.9° |
| CAO | CAI | CAQ | CAH | 4.0° | 0.3° |
| CAO | CAI | CAQ | H13 | 180.0° | 179.8° |
| CAO | CAI | CAQ | SAN | 178.2° | 180.0° |
| CAI | CAO | CAG | H16 | 177.1° | 179.9° |
| CAH | CAQ | CAI | SAN | 177.8° | 179.7° |
| CAH | CAQ | CAI | H13 | 176.0° | 179.8° |
| CAQ | CAH | CAF | H15 | 176.7° | 180.0° |
| CAI | CAQ | CAH | H14 | 176.2° | 179.6° |
| SAN | CAQ | CAI | H13 | 1.8° | 0.1° |
| SAN | CAQ | CAH | H14 | 1.7° | 0.1° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAJ | H4 | 59.2° | 180.0° |
| H1 | CAA | CAJ | H5 | 59.2° | 60.0° |
| H2 | CAA | CAJ | H4 | 60.8° | 60.0° |
| H2 | CAA | CAJ | H5 | 179.2° | 60.0° |
| H3 | CAA | CAJ | H4 | 179.2° | 60.0° |
| H3 | CAA | CAJ | H5 | 60.8° | 180.0° |
| H10 | CAC | H11 | H12 | 120.0° | 120.0° |
| H14 | CAH | CAF | H15 | 3.4° | 0.0° |
| H15 | CAF | CAG | H16 | 2.9° | 0.0° |
| H17 | CAB | H18 | H19 | 120.0° | 120.0° |
