1NN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAA | sing | 1.53Å | 1.54Å | |
| CAK | CBB | sing | 1.51Å | 1.54Å | |
| SAT | CBB | sing | 1.76Å | 1.64Å | Aromatic |
| SAT | CBC | sing | 1.76Å | 1.63Å | Aromatic |
| CBB | CBA | doub | 1.34Å | 1.36Å | Aromatic |
| NAC | C6 | sing | 1.39Å | 1.33Å | |
| CAF | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAW | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| CBC | CAW | sing | 1.48Å | 1.33Å | |
| CBC | NAP | doub | 1.30Å | 1.35Å | Aromatic |
| C4 | NAD | sing | 1.39Å | 1.32Å | |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| CBA | NAP | sing | 1.31Å | 1.35Å | Aromatic |
| CBA | CAM | sing | 1.51Å | 1.55Å | |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | SAS | sing | 1.76Å | 1.77Å | |
| CAW | CAI | doub | 1.40Å | 1.40Å | Aromatic |
| CAB | OAQ | sing | 1.43Å | 1.46Å | |
| SAS | CAM | sing | 1.81Å | 1.86Å | |
| CAY | OAQ | sing | 1.36Å | 1.37Å | |
| CAY | CAZ | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | CAZ | sing | 1.38Å | 1.41Å | Aromatic |
| CAZ | OAR | sing | 1.36Å | 1.35Å | |
| OAR | CAL | sing | 1.43Å | 1.43Å | |
| CAL | CAJ | sing | 1.53Å | 1.52Å | |
| CAJ | FAE | sing | 1.40Å | 1.37Å | |
| CAJ | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAK | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| NAC | H18 | sing | 0.97Å | 1.00Å | |
| NAC | H19 | sing | 0.97Å | 1.00Å | |
| C5 | H20 | sing | 1.08Å | 1.08Å | |
| NAD | H21 | sing | 0.97Å | 1.00Å | |
| NAD | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAK | CBB | 112.3° | 109.5° |
| CAA | CAK | H11 | 108.7° | 109.5° |
| CAA | CAK | H12 | 108.8° | 109.5° |
| CAK | CAA | H13 | 109.5° | 109.5° |
| CAK | CAA | H14 | 109.5° | 109.5° |
| CAK | CAA | H15 | 109.4° | 109.5° |
| CAK | CBB | SAT | 120.8° | 125.9° |
| CAK | CBB | CBA | 130.5° | 125.9° |
| CBB | CAK | H11 | 108.8° | 109.5° |
| CBB | CAK | H12 | 108.7° | 109.5° |
| CBB | SAT | CBC | 94.7° | 89.8° |
| SAT | CBB | CBA | 108.7° | 108.3° |
| SAT | CBC | CAW | 122.9° | 125.5° |
| SAT | CBC | NAP | 110.7° | 109.1° |
| CBB | CBA | NAP | 113.7° | 115.8° |
| CBB | CBA | CAM | 126.5° | 122.1° |
| NAC | C6 | C5 | 121.4° | 120.4° |
| NAC | C6 | N1 | 118.6° | 120.4° |
| C6 | NAC | H18 | 109.5° | 120.0° |
| C6 | NAC | H19 | 109.5° | 119.9° |
| CAG | CAF | CAW | 121.7° | 120.0° |
| CAF | CAG | CAY | 118.2° | 120.2° |
| CAF | CAG | H9 | 120.9° | 119.9° |
| CAG | CAF | H10 | 119.2° | 120.0° |
| CAF | CAW | CBC | 116.3° | 120.1° |
| CAF | CAW | CAI | 121.4° | 119.8° |
| CAW | CAF | H10 | 119.1° | 120.0° |
| C5 | C6 | N1 | 120.0° | 119.2° |
| C6 | C5 | C4 | 116.4° | 118.4° |
| C6 | C5 | H20 | 121.8° | 120.8° |
| C6 | N1 | C2 | 122.6° | 120.8° |
| C5 | C4 | NAD | 118.8° | 120.4° |
| C5 | C4 | N3 | 121.2° | 119.2° |
| C4 | C5 | H20 | 121.8° | 120.8° |
| CAG | CAY | OAQ | 121.7° | 119.9° |
| CAG | CAY | CAZ | 120.0° | 120.2° |
| CAY | CAG | H9 | 120.9° | 119.9° |
| N1 | C2 | N3 | 118.9° | 121.7° |
| N1 | C2 | SAS | 118.9° | 119.2° |
| CAW | CBC | NAP | 126.4° | 125.4° |
| CBC | CAW | CAI | 122.2° | 120.1° |
| CBC | NAP | CBA | 112.2° | 117.0° |
| NAD | C4 | N3 | 119.9° | 120.4° |
| C4 | NAD | H21 | 109.5° | 120.0° |
| C4 | NAD | H22 | 109.4° | 120.0° |
| C4 | N3 | C2 | 120.8° | 120.8° |
| NAP | CBA | CAM | 119.9° | 122.1° |
| CBA | CAM | SAS | 116.6° | 109.4° |
| CBA | CAM | H16 | 107.7° | 109.5° |
| CBA | CAM | H17 | 107.7° | 109.5° |
| N3 | C2 | SAS | 122.2° | 119.1° |
| C2 | SAS | CAM | 102.8° | 100.0° |
| CAW | CAI | CAZ | 116.2° | 119.9° |
| CAW | CAI | H5 | 121.9° | 120.1° |
| CAB | OAQ | CAY | 112.6° | 117.0° |
| OAQ | CAB | H6 | 109.5° | 109.5° |
| OAQ | CAB | H7 | 109.5° | 109.5° |
| OAQ | CAB | H8 | 109.5° | 109.5° |
| SAS | CAM | H16 | 107.6° | 109.5° |
| SAS | CAM | H17 | 107.6° | 109.5° |
| OAQ | CAY | CAZ | 118.3° | 119.9° |
| CAY | CAZ | CAI | 122.5° | 120.0° |
| CAY | CAZ | OAR | 115.7° | 120.0° |
| CAI | CAZ | OAR | 121.8° | 120.0° |
| CAZ | CAI | H5 | 121.9° | 120.0° |
| CAZ | OAR | CAL | 109.0° | 117.0° |
| OAR | CAL | CAJ | 107.0° | 109.5° |
| OAR | CAL | H3 | 110.1° | 109.5° |
| OAR | CAL | H4 | 110.1° | 109.5° |
| CAL | CAJ | FAE | 107.0° | 109.5° |
| CAL | CAJ | H1 | 110.1° | 109.5° |
| CAL | CAJ | H2 | 110.1° | 109.5° |
| CAJ | CAL | H3 | 110.1° | 109.5° |
| CAJ | CAL | H4 | 110.1° | 109.5° |
| FAE | CAJ | H1 | 110.1° | 109.5° |
| FAE | CAJ | H2 | 110.1° | 109.4° |
| H1 | CAJ | H2 | 109.5° | 109.5° |
| H3 | CAL | H4 | 109.5° | 109.4° |
| H6 | CAB | H7 | 109.5° | 109.5° |
| H6 | CAB | H8 | 109.5° | 109.4° |
| H7 | CAB | H8 | 109.4° | 109.5° |
| H11 | CAK | H12 | 109.5° | 109.4° |
| H13 | CAA | H14 | 109.4° | 109.5° |
| H13 | CAA | H15 | 109.5° | 109.5° |
| H14 | CAA | H15 | 109.5° | 109.4° |
| H16 | CAM | H17 | 109.5° | 109.5° |
| H18 | NAC | H19 | 109.4° | 120.0° |
| H21 | NAD | H22 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAK | CBB | H11 | 120.4° | 120.0° |
| CAA | CAK | CBB | H12 | 120.4° | 120.0° |
| CAA | CAK | CBB | SAT | 132.8° | 90.0° |
| CAA | CAK | CBB | CBA | 50.3° | 89.8° |
| CAA | CAK | H11 | H12 | 118.7° | 120.0° |
| CAK | CAA | H13 | H14 | 120.0° | 120.0° |
| CAK | CAA | H13 | H15 | 120.0° | 120.0° |
| CAK | CAA | H14 | H15 | 120.0° | 120.0° |
| CAK | CBB | SAT | CBA | 177.5° | 179.8° |
| CAK | CBB | SAT | CBC | 177.9° | 180.0° |
| CAK | CBB | CBA | NAP | 178.9° | 179.9° |
| CAK | CBB | CBA | CAM | 2.1° | 0.2° |
| CBB | CAK | H11 | H12 | 118.7° | 120.0° |
| CBB | CAK | CAA | H13 | 180.0° | 180.0° |
| CBB | CAK | CAA | H14 | 60.0° | 59.9° |
| CBB | CAK | CAA | H15 | 60.0° | 60.0° |
| CBB | SAT | CBC | CAW | 177.3° | 180.0° |
| CBB | SAT | CBC | NAP | 1.0° | 0.3° |
| SAT | CBB | CBA | NAP | 1.7° | 0.1° |
| SAT | CBB | CBA | CAM | 179.3° | 180.0° |
| SAT | CBB | CAK | H11 | 12.4° | 30.0° |
| SAT | CBB | CAK | H12 | 106.8° | 150.0° |
| CBC | SAT | CBB | CBA | 0.4° | 0.2° |
| SAT | CBC | CAW | CAF | 12.9° | 0.3° |
| SAT | CBC | CAW | NAP | 175.7° | 179.7° |
| SAT | CBC | NAP | CBA | 2.1° | 0.3° |
| SAT | CBC | CAW | CAI | 170.1° | 179.9° |
| CBB | CBA | NAP | CBC | 2.5° | 0.1° |
| CBB | CBA | NAP | CAM | 179.1° | 179.9° |
| CBB | CBA | CAM | SAS | 109.4° | 90.0° |
| CBA | CBB | CAK | H11 | 170.7° | 150.2° |
| CBA | CBB | CAK | H12 | 70.2° | 30.3° |
| CBB | CBA | CAM | H16 | 11.6° | 150.0° |
| CBB | CBA | CAM | H17 | 129.5° | 30.0° |
| NAC | C6 | C5 | N1 | 179.8° | 179.8° |
| NAC | C6 | C5 | C4 | 179.2° | 180.0° |
| NAC | C6 | N1 | C2 | 179.6° | 179.7° |
| C6 | NAC | H18 | H19 | 120.0° | 179.9° |
| NAC | C6 | C5 | H20 | 0.8° | 0.2° |
| CAG | CAF | CAW | H10 | 180.0° | 179.8° |
| CAF | CAG | CAY | H9 | 180.0° | 180.0° |
| CAG | CAF | CAW | CBC | 179.0° | 180.0° |
| CAG | CAF | CAW | CAI | 2.0° | 0.2° |
| CAF | CAG | CAY | OAQ | 179.2° | 180.0° |
| CAF | CAG | CAY | CAZ | 0.4° | 0.1° |
| CAW | CAF | CAG | CAY | 1.6° | 0.3° |
| CAF | CAW | CBC | CAI | 177.0° | 179.7° |
| CAF | CAW | CBC | NAP | 162.8° | 180.0° |
| CAF | CAW | CAI | CAZ | 1.0° | 0.0° |
| CAF | CAW | CAI | H5 | 178.9° | 180.0° |
| CAW | CAF | CAG | H9 | 178.4° | 179.8° |
| C6 | C5 | C4 | H20 | 180.0° | 179.8° |
| C5 | C6 | N1 | C2 | 0.6° | 0.0° |
| C6 | C5 | C4 | NAD | 179.4° | 180.0° |
| C6 | C5 | C4 | N3 | 2.3° | 0.5° |
| C5 | C6 | NAC | H18 | 179.7° | 0.1° |
| C5 | C6 | NAC | H19 | 59.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.3° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| C6 | N1 | C2 | SAS | 178.8° | 179.7° |
| N1 | C6 | NAC | H18 | 0.0° | 179.8° |
| N1 | C6 | NAC | H19 | 120.0° | 0.3° |
| N1 | C6 | C5 | H20 | 179.4° | 180.0° |
| C5 | C4 | NAD | N3 | 177.1° | 179.5° |
| C5 | C4 | N3 | C2 | 2.7° | 0.5° |
| C5 | C4 | NAD | H21 | 177.1° | 0.0° |
| C5 | C4 | NAD | H22 | 57.2° | 180.0° |
| CAG | CAY | OAQ | CAB | 4.0° | 0.0° |
| CAG | CAY | OAQ | CAZ | 179.6° | 179.9° |
| CAG | CAY | CAZ | CAI | 0.5° | 0.2° |
| CAG | CAY | CAZ | OAR | 179.4° | 180.0° |
| CAY | CAG | CAF | H10 | 178.4° | 180.0° |
| N1 | C2 | N3 | C4 | 1.4° | 0.2° |
| N1 | C2 | N3 | SAS | 179.0° | 179.8° |
| N1 | C2 | SAS | CAM | 174.9° | 0.3° |
| CAW | CBC | NAP | CBA | 178.3° | 180.0° |
| CBC | CAW | CAI | CAZ | 177.9° | 179.7° |
| CBC | CAW | CAI | H5 | 2.1° | 0.2° |
| CBC | CAW | CAF | H10 | 1.0° | 0.2° |
| CBC | NAP | CBA | CAM | 178.4° | 179.8° |
| NAP | CBC | CAW | CAI | 14.2° | 0.3° |
| NAD | C4 | N3 | C2 | 179.8° | 180.0° |
| NAD | C4 | C5 | H20 | 0.6° | 0.2° |
| C4 | NAD | H21 | H22 | 120.0° | 180.0° |
| C4 | N3 | C2 | SAS | 179.5° | 180.0° |
| N3 | C4 | C5 | H20 | 177.7° | 179.7° |
| N3 | C4 | NAD | H21 | 0.0° | 179.5° |
| N3 | C4 | NAD | H22 | 120.0° | 0.5° |
| NAP | CBA | CAM | SAS | 71.6° | 89.9° |
| NAP | CBA | CAM | H16 | 167.4° | 30.1° |
| NAP | CBA | CAM | H17 | 49.4° | 150.1° |
| CBA | CAM | SAS | C2 | 137.7° | 180.0° |
| CBA | CAM | SAS | H16 | 121.0° | 120.0° |
| CBA | CAM | SAS | H17 | 121.0° | 120.0° |
| CBA | CAM | H16 | H17 | 116.8° | 120.0° |
| N3 | C2 | SAS | CAM | 6.1° | 180.0° |
| C2 | SAS | CAM | H16 | 16.6° | 60.0° |
| C2 | SAS | CAM | H17 | 101.3° | 60.0° |
| CAW | CAI | CAZ | CAY | 0.2° | 0.2° |
| CAW | CAI | CAZ | H5 | 180.0° | 180.0° |
| CAW | CAI | CAZ | OAR | 179.1° | 180.0° |
| CAI | CAW | CAF | H10 | 178.0° | 180.0° |
| CAB | OAQ | CAY | CAZ | 175.5° | 180.0° |
| OAQ | CAB | H6 | H7 | 120.0° | 120.0° |
| OAQ | CAB | H6 | H8 | 120.0° | 120.0° |
| OAQ | CAB | H7 | H8 | 120.0° | 120.0° |
| SAS | CAM | H16 | H17 | 116.7° | 120.1° |
| OAQ | CAY | CAZ | CAI | 179.9° | 179.8° |
| OAQ | CAY | CAZ | OAR | 1.0° | 0.0° |
| CAY | OAQ | CAB | H6 | 180.0° | 180.0° |
| CAY | OAQ | CAB | H7 | 60.0° | 60.0° |
| CAY | OAQ | CAB | H8 | 60.0° | 60.0° |
| OAQ | CAY | CAG | H9 | 0.8° | 0.0° |
| CAY | CAZ | CAI | OAR | 178.9° | 179.8° |
| CAY | CAZ | OAR | CAL | 163.5° | 179.8° |
| CAY | CAZ | CAI | H5 | 179.8° | 179.8° |
| CAZ | CAY | CAG | H9 | 179.6° | 180.0° |
| CAI | CAZ | OAR | CAL | 17.5° | 0.0° |
| CAZ | OAR | CAL | CAJ | 161.0° | 180.0° |
| CAZ | OAR | CAL | H3 | 79.4° | 60.0° |
| CAZ | OAR | CAL | H4 | 41.4° | 60.0° |
| OAR | CAZ | CAI | H5 | 1.0° | 0.1° |
| OAR | CAL | CAJ | H3 | 119.6° | 120.0° |
| OAR | CAL | CAJ | H4 | 119.6° | 120.0° |
| OAR | CAL | CAJ | FAE | 145.9° | 65.0° |
| OAR | CAL | CAJ | H1 | 94.5° | 55.0° |
| OAR | CAL | CAJ | H2 | 26.3° | 175.0° |
| OAR | CAL | H3 | H4 | 121.2° | 120.0° |
| CAL | CAJ | FAE | H1 | 119.6° | 120.1° |
| CAL | CAJ | FAE | H2 | 119.6° | 120.0° |
| CAL | CAJ | H1 | H2 | 121.1° | 120.0° |
| CAJ | CAL | H3 | H4 | 121.1° | 120.0° |
| FAE | CAJ | H1 | H2 | 121.1° | 120.0° |
| FAE | CAJ | CAL | H3 | 26.3° | 175.0° |
| FAE | CAJ | CAL | H4 | 94.5° | 55.0° |
| H1 | CAJ | CAL | H3 | 145.9° | 65.0° |
| H1 | CAJ | CAL | H4 | 25.1° | 175.1° |
| H2 | CAJ | CAL | H3 | 93.3° | 55.0° |
| H2 | CAJ | CAL | H4 | 145.9° | 64.9° |
| H6 | CAB | H7 | H8 | 120.0° | 120.0° |
| H9 | CAG | CAF | H10 | 1.6° | 0.0° |
| H11 | CAK | CAA | H13 | 59.5° | 60.0° |
| H11 | CAK | CAA | H14 | 60.4° | NaN° |
| H11 | CAK | CAA | H15 | 179.6° | 60.1° |
| H12 | CAK | CAA | H13 | 59.6° | 60.0° |
| H12 | CAK | CAA | H14 | 179.6° | 60.1° |
| H12 | CAK | CAA | H15 | 60.4° | 180.0° |
| H13 | CAA | H14 | H15 | 120.0° | 120.0° |
