63W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAB | C2 | sing | 1.39Å | 1.32Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.30Å | Aromatic |
| C4 | SAN | sing | 1.76Å | 1.76Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| SAN | CAT | sing | 1.75Å | 1.71Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C6 | NAC | sing | 1.39Å | 1.35Å | |
| C5 | CAR | sing | 1.45Å | 1.35Å | Aromatic |
| FAE | CAW | sing | 1.40Å | 1.54Å | |
| CAT | CAR | doub | 1.33Å | 1.36Å | Aromatic |
| CAT | SAM | sing | 1.76Å | 2.00Å | |
| CAR | CAA | sing | 1.51Å | 1.50Å | |
| FAD | CAW | sing | 1.40Å | 1.31Å | |
| CAI | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAS | sing | 1.38Å | 1.41Å | Aromatic |
| CAW | CAS | sing | 1.51Å | 1.45Å | |
| CAW | FAF | sing | 1.40Å | 1.18Å | |
| CAG | CAP | sing | 1.39Å | 1.40Å | Aromatic |
| CAS | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | SAM | sing | 1.76Å | 1.69Å | |
| CAP | CAH | doub | 1.39Å | 1.41Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| NAC | H4 | sing | 0.97Å | 1.00Å | |
| NAC | H5 | sing | 0.97Å | 1.00Å | |
| NAB | H6 | sing | 0.97Å | 1.00Å | |
| NAB | H7 | sing | 0.97Å | 1.00Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAB | C2 | N3 | 118.9° | 119.0° |
| NAB | C2 | N1 | 121.0° | 119.0° |
| C2 | NAB | H6 | 109.5° | 120.0° |
| C2 | NAB | H7 | 109.5° | 120.0° |
| N3 | C2 | N1 | 120.0° | 121.9° |
| C2 | N3 | C4 | 118.7° | 121.0° |
| C2 | N1 | C6 | 122.0° | 121.1° |
| N3 | C4 | SAN | 127.1° | 131.1° |
| N3 | C4 | C5 | 121.9° | 119.1° |
| N1 | C6 | C5 | 120.7° | 119.1° |
| N1 | C6 | NAC | 119.2° | 120.4° |
| SAN | C4 | C5 | 111.0° | 109.8° |
| C4 | SAN | CAT | 90.5° | 92.3° |
| C4 | C5 | C6 | 116.6° | 117.7° |
| C4 | C5 | CAR | 111.7° | 112.0° |
| SAN | CAT | CAR | 109.7° | 111.3° |
| SAN | CAT | SAM | 129.1° | 124.4° |
| C5 | C6 | NAC | 120.2° | 120.5° |
| C6 | C5 | CAR | 131.6° | 130.3° |
| C6 | NAC | H4 | 109.5° | 120.0° |
| C6 | NAC | H5 | 109.5° | 120.0° |
| C5 | CAR | CAT | 117.0° | 114.6° |
| C5 | CAR | CAA | 125.4° | 122.7° |
| FAE | CAW | FAD | 108.1° | 109.5° |
| FAE | CAW | CAS | 113.4° | 109.5° |
| FAE | CAW | FAF | 106.3° | 109.5° |
| CAR | CAT | SAM | 121.2° | 124.4° |
| CAT | CAR | CAA | 117.5° | 122.7° |
| CAT | SAM | CAP | 103.4° | 103.0° |
| CAR | CAA | H1 | 109.5° | 109.5° |
| CAR | CAA | H2 | 109.5° | 109.5° |
| CAR | CAA | H3 | 109.5° | 109.5° |
| FAD | CAW | CAS | 108.6° | 109.5° |
| FAD | CAW | FAF | 108.1° | 109.5° |
| CAG | CAI | CAS | 120.9° | 120.1° |
| CAI | CAG | CAP | 120.2° | 119.9° |
| CAI | CAG | H8 | 119.9° | 120.0° |
| CAG | CAI | H9 | 119.6° | 120.0° |
| CAI | CAS | CAW | 121.5° | 120.0° |
| CAI | CAS | CAJ | 117.2° | 120.1° |
| CAS | CAI | H9 | 119.5° | 119.9° |
| CAS | CAW | FAF | 112.1° | 109.4° |
| CAW | CAS | CAJ | 121.3° | 119.9° |
| CAG | CAP | SAM | 118.6° | 120.0° |
| CAG | CAP | CAH | 121.5° | 119.8° |
| CAP | CAG | H8 | 119.9° | 120.1° |
| CAS | CAJ | CAH | 123.8° | 120.1° |
| CAS | CAJ | H10 | 118.1° | 120.0° |
| SAM | CAP | CAH | 119.9° | 120.1° |
| CAP | CAH | CAJ | 116.3° | 119.9° |
| CAP | CAH | H11 | 121.9° | 120.0° |
| CAH | CAJ | H10 | 118.1° | 120.0° |
| CAJ | CAH | H11 | 121.8° | 120.0° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | NAC | H5 | 109.5° | 120.0° |
| H6 | NAB | H7 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAB | C2 | N3 | N1 | 176.3° | 179.6° |
| NAB | C2 | N3 | C4 | 177.9° | 180.0° |
| NAB | C2 | N1 | C6 | 178.5° | 179.7° |
| C2 | NAB | H6 | H7 | 120.0° | 180.0° |
| N3 | C2 | N1 | C6 | 2.3° | 0.2° |
| C2 | N3 | C4 | SAN | 179.5° | 179.8° |
| C2 | N3 | C4 | C5 | 0.7° | 0.5° |
| N3 | C2 | NAB | H6 | 0.0° | 0.0° |
| N3 | C2 | NAB | H7 | 120.0° | 180.0° |
| N1 | C2 | N3 | C4 | 1.6° | 0.5° |
| C2 | N1 | C6 | C5 | 2.0° | 0.1° |
| C2 | N1 | C6 | NAC | 177.1° | 180.0° |
| N1 | C2 | NAB | H6 | 176.2° | 179.6° |
| N1 | C2 | NAB | H7 | 56.2° | 0.4° |
| N3 | C4 | SAN | C5 | 179.9° | 179.7° |
| N3 | C4 | SAN | CAT | 179.6° | 179.7° |
| N3 | C4 | C5 | C6 | 0.3° | 0.2° |
| N3 | C4 | C5 | CAR | 179.7° | 179.8° |
| N1 | C6 | C5 | C4 | 0.9° | 0.1° |
| N1 | C6 | C5 | NAC | 179.0° | 179.9° |
| N1 | C6 | C5 | CAR | 179.8° | 179.9° |
| N1 | C6 | NAC | H4 | 0.0° | 167.9° |
| N1 | C6 | NAC | H5 | 120.0° | 12.2° |
| SAN | C4 | C5 | C6 | 179.8° | 180.0° |
| SAN | C4 | C5 | CAR | 0.4° | 0.0° |
| C4 | SAN | CAT | CAR | 0.4° | 0.0° |
| C4 | SAN | CAT | SAM | 179.8° | 180.0° |
| C5 | C4 | SAN | CAT | 0.5° | 0.0° |
| C4 | C5 | C6 | CAR | 179.2° | 180.0° |
| C4 | C5 | C6 | NAC | 178.1° | 180.0° |
| C4 | C5 | CAR | CAT | 0.1° | 0.0° |
| C4 | C5 | CAR | CAA | 177.3° | 180.0° |
| SAN | CAT | CAR | C5 | 0.2° | 0.0° |
| SAN | CAT | CAR | SAM | 179.4° | 179.9° |
| SAN | CAT | CAR | CAA | 177.9° | 180.0° |
| SAN | CAT | SAM | CAP | 65.8° | 5.1° |
| C6 | C5 | CAR | CAT | 179.4° | 180.0° |
| C6 | C5 | CAR | CAA | 2.0° | 0.0° |
| C5 | C6 | NAC | H4 | 179.0° | 12.0° |
| C5 | C6 | NAC | H5 | 61.0° | 168.0° |
| NAC | C6 | C5 | CAR | 1.2° | 0.0° |
| C6 | NAC | H4 | H5 | 120.0° | 180.0° |
| C5 | CAR | CAT | CAA | 177.7° | 180.0° |
| C5 | CAR | CAT | SAM | 179.7° | 180.0° |
| C5 | CAR | CAA | H1 | 91.5° | 83.8° |
| C5 | CAR | CAA | H2 | 148.5° | 156.2° |
| C5 | CAR | CAA | H3 | 28.5° | 36.2° |
| FAE | CAW | FAD | CAS | 123.4° | 120.0° |
| FAE | CAW | FAD | FAF | 114.7° | 120.0° |
| FAE | CAW | CAS | CAI | 29.8° | 30.0° |
| FAE | CAW | CAS | FAF | 120.4° | 120.0° |
| FAE | CAW | CAS | CAJ | 149.6° | 150.0° |
| CAR | CAT | SAM | CAP | 114.9° | 174.9° |
| CAT | CAR | CAA | H1 | 91.1° | 96.2° |
| CAT | CAR | CAA | H2 | 28.9° | 23.8° |
| CAT | CAR | CAA | H3 | 148.9° | 143.8° |
| SAM | CAT | CAR | CAA | 2.7° | 0.0° |
| CAT | SAM | CAP | CAG | 44.3° | 85.4° |
| CAT | SAM | CAP | CAH | 136.2° | 94.9° |
| CAR | CAA | H1 | H2 | 120.0° | 120.0° |
| CAR | CAA | H1 | H3 | 120.0° | 120.0° |
| CAR | CAA | H2 | H3 | 120.0° | 120.0° |
| FAD | CAW | CAS | CAI | 150.0° | 150.0° |
| FAD | CAW | CAS | FAF | 119.4° | 120.0° |
| FAD | CAW | CAS | CAJ | 29.4° | 30.0° |
| CAG | CAI | CAS | H9 | 180.0° | 179.9° |
| CAG | CAI | CAS | CAW | 179.3° | 179.9° |
| CAI | CAG | CAP | H8 | 180.0° | 179.9° |
| CAG | CAI | CAS | CAJ | 0.0° | 0.1° |
| CAI | CAG | CAP | SAM | 178.0° | 180.0° |
| CAI | CAG | CAP | CAH | 2.5° | 0.2° |
| CAI | CAS | CAW | CAJ | 179.4° | 180.0° |
| CAI | CAS | CAW | FAF | 90.6° | 90.0° |
| CAS | CAI | CAG | CAP | 1.1° | 0.1° |
| CAI | CAS | CAJ | CAH | 0.3° | 0.3° |
| CAS | CAI | CAG | H8 | 179.0° | 180.0° |
| CAI | CAS | CAJ | H10 | 179.7° | 180.0° |
| CAW | CAS | CAJ | CAH | 179.7° | 179.7° |
| CAW | CAS | CAI | H9 | 0.7° | 0.0° |
| CAW | CAS | CAJ | H10 | 0.3° | 0.0° |
| FAF | CAW | CAS | CAJ | 90.0° | 90.0° |
| CAG | CAP | SAM | CAH | 179.4° | 179.7° |
| CAG | CAP | CAH | CAJ | 2.8° | 0.6° |
| CAP | CAG | CAI | H9 | 178.9° | 180.0° |
| CAG | CAP | CAH | H11 | 177.2° | 179.8° |
| CAS | CAJ | CAH | CAP | 1.7° | 0.6° |
| CAS | CAJ | CAH | H10 | 180.0° | 179.7° |
| CAJ | CAS | CAI | H9 | 180.0° | 180.0° |
| CAS | CAJ | CAH | H11 | 178.3° | 179.8° |
| SAM | CAP | CAH | CAJ | 177.8° | 179.7° |
| SAM | CAP | CAG | H8 | 2.0° | 0.0° |
| SAM | CAP | CAH | H11 | 2.2° | 0.0° |
| CAP | CAH | CAJ | H11 | 180.0° | 179.7° |
| CAH | CAP | CAG | H8 | 177.5° | 179.7° |
| CAP | CAH | CAJ | H10 | 178.3° | 179.7° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H8 | CAG | CAI | H9 | 1.1° | 0.1° |
| H10 | CAJ | CAH | H11 | 1.7° | 0.0° |
