VPT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBG | OBF | sing | 1.43Å | 1.47Å | |
| CBG | CBH | sing | 1.47Å | 1.25Å | |
| OBF | CBB | sing | 1.36Å | 1.38Å | |
| CBC | CBB | doub | 1.39Å | 1.42Å | Aromatic |
| CBC | CBD | sing | 1.38Å | 1.38Å | Aromatic |
| CBB | CBA | sing | 1.39Å | 1.38Å | Aromatic |
| CBH | CBI | trip | 1.17Å | 1.13Å | |
| CBD | CBE | doub | 1.38Å | 1.40Å | Aromatic |
| CBA | CAY | doub | 1.40Å | 1.39Å | Aromatic |
| N6 | C6 | sing | 1.38Å | 1.36Å | |
| CBE | CAY | sing | 1.40Å | 1.42Å | Aromatic |
| CAY | CAX | sing | 1.48Å | 1.41Å | |
| N7 | C5 | sing | 1.35Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.36Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.36Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| O13 | C13 | sing | 1.43Å | 1.45Å | |
| NAU | CAX | sing | 1.35Å | 1.36Å | |
| NAU | SAT | sing | 1.66Å | 1.62Å | |
| CAX | OAZ | doub | 1.22Å | 1.24Å | |
| C13 | C12 | sing | 1.55Å | 1.50Å | |
| C13 | C14 | sing | 1.54Å | 1.55Å | |
| N1 | C2 | sing | 1.32Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | O15 | sing | 1.43Å | 1.41Å | |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| N9 | C11 | sing | 1.47Å | 1.46Å | |
| OAW | SAT | doub | 1.42Å | 1.54Å | |
| C12 | C11 | sing | 1.55Å | 1.55Å | |
| C12 | O12 | sing | 1.43Å | 1.44Å | |
| C2 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| C14 | O14 | sing | 1.44Å | 1.50Å | |
| SAT | O15 | sing | 1.52Å | 1.55Å | |
| SAT | OAV | doub | 1.42Å | 1.51Å | |
| C11 | O14 | sing | 1.44Å | 1.45Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| CBI | H2 | sing | 1.05Å | 1.06Å | |
| CBG | H3 | sing | 1.09Å | 1.10Å | |
| CBG | H4 | sing | 1.09Å | 1.10Å | |
| CBA | H5 | sing | 1.08Å | 1.08Å | |
| CBC | H6 | sing | 1.08Å | 1.08Å | |
| CBD | H7 | sing | 1.08Å | 1.08Å | |
| CBE | H8 | sing | 1.08Å | 1.08Å | |
| NAU | H9 | sing | 0.97Å | 1.00Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O13 | H14 | sing | 0.97Å | 0.95Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| O12 | H16 | sing | 0.97Å | 0.95Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBF | CBG | CBH | 112.8° | 109.5° |
| CBG | OBF | CBB | 129.5° | 117.0° |
| OBF | CBG | H3 | 108.6° | 109.5° |
| OBF | CBG | H4 | 108.7° | 109.4° |
| CBG | CBH | CBI | 175.8° | 179.9° |
| CBH | CBG | H3 | 108.6° | 109.5° |
| CBH | CBG | H4 | 108.6° | 109.5° |
| OBF | CBB | CBC | 118.1° | 120.0° |
| OBF | CBB | CBA | 121.0° | 120.0° |
| CBB | CBC | CBD | 121.6° | 120.3° |
| CBC | CBB | CBA | 120.9° | 120.0° |
| CBB | CBC | H6 | 119.2° | 119.8° |
| CBC | CBD | CBE | 116.1° | 120.2° |
| CBD | CBC | H6 | 119.2° | 119.9° |
| CBC | CBD | H7 | 121.9° | 119.8° |
| CBB | CBA | CAY | 119.4° | 119.8° |
| CBB | CBA | H5 | 120.3° | 120.1° |
| CBH | CBI | H2 | 180.0° | 179.9° |
| CBD | CBE | CAY | 123.7° | 120.0° |
| CBE | CBD | H7 | 122.0° | 119.9° |
| CBD | CBE | H8 | 118.1° | 120.0° |
| CBA | CAY | CBE | 118.2° | 119.8° |
| CBA | CAY | CAX | 120.0° | 120.1° |
| CAY | CBA | H5 | 120.3° | 120.1° |
| N6 | C6 | C5 | 118.4° | 120.8° |
| N6 | C6 | N1 | 121.8° | 120.8° |
| C6 | N6 | H19 | 109.5° | 120.0° |
| C6 | N6 | H20 | 109.5° | 120.0° |
| CBE | CAY | CAX | 121.7° | 120.1° |
| CAY | CBE | H8 | 118.2° | 120.0° |
| CAY | CAX | NAU | 114.9° | 120.0° |
| CAY | CAX | OAZ | 120.5° | 120.0° |
| C5 | N7 | C8 | 108.1° | 109.4° |
| N7 | C5 | C6 | 132.2° | 134.7° |
| N7 | C5 | C4 | 107.5° | 107.2° |
| N7 | C8 | N9 | 108.7° | 110.0° |
| N7 | C8 | H18 | 125.6° | 125.1° |
| C5 | C6 | N1 | 119.7° | 118.5° |
| C6 | C5 | C4 | 120.3° | 118.2° |
| C6 | N1 | C2 | 119.9° | 121.2° |
| C5 | C4 | N9 | 107.0° | 106.0° |
| C5 | C4 | N3 | 122.5° | 119.1° |
| C8 | N9 | C4 | 108.8° | 107.4° |
| C8 | N9 | C11 | 126.9° | 126.3° |
| N9 | C8 | H18 | 125.7° | 125.0° |
| O13 | C13 | C12 | 112.2° | 110.5° |
| O13 | C13 | C14 | 108.0° | 110.5° |
| O13 | C13 | H13 | 113.1° | 110.6° |
| C13 | O13 | H14 | 109.5° | 114.0° |
| CAX | NAU | SAT | 122.2° | 120.0° |
| NAU | CAX | OAZ | 124.4° | 120.0° |
| CAX | NAU | H9 | 118.9° | 119.9° |
| NAU | SAT | OAW | 107.1° | 106.4° |
| NAU | SAT | O15 | 111.6° | 107.2° |
| NAU | SAT | OAV | 107.5° | 106.4° |
| SAT | NAU | H9 | 118.9° | 120.0° |
| C12 | C13 | C14 | 98.9° | 104.1° |
| C13 | C12 | C11 | 104.0° | 102.1° |
| C13 | C12 | O12 | 104.9° | 110.9° |
| C12 | C13 | H13 | 112.2° | 110.5° |
| C13 | C12 | H15 | 113.0° | 110.9° |
| C13 | C14 | C15 | 110.7° | 109.9° |
| C13 | C14 | O14 | 105.4° | 107.3° |
| C13 | C14 | H12 | 108.2° | 110.0° |
| C14 | C13 | H13 | 111.5° | 110.5° |
| N1 | C2 | N3 | 119.3° | 122.5° |
| N1 | C2 | H1 | 120.4° | 118.7° |
| C14 | C15 | O15 | 103.4° | 109.5° |
| C15 | C14 | O14 | 114.6° | 109.9° |
| C14 | C15 | H10 | 111.0° | 109.5° |
| C14 | C15 | H11 | 111.0° | 109.4° |
| C15 | C14 | H12 | 108.7° | 109.9° |
| C15 | O15 | SAT | 121.9° | 114.0° |
| O15 | C15 | H10 | 111.0° | 109.5° |
| O15 | C15 | H11 | 111.0° | 109.5° |
| N9 | C4 | N3 | 130.5° | 134.9° |
| C4 | N9 | C11 | 124.3° | 126.3° |
| C4 | N3 | C2 | 118.2° | 120.6° |
| N9 | C11 | C12 | 116.7° | 110.6° |
| N9 | C11 | O14 | 105.7° | 110.6° |
| N9 | C11 | H17 | 109.2° | 110.7° |
| OAW | SAT | O15 | 110.5° | 106.4° |
| OAW | SAT | OAV | 112.5° | 123.1° |
| C11 | C12 | O12 | 107.9° | 110.9° |
| C12 | C11 | O14 | 107.5° | 103.5° |
| C11 | C12 | H15 | 112.3° | 111.0° |
| C12 | C11 | H17 | 108.2° | 110.6° |
| O12 | C12 | H15 | 114.0° | 110.8° |
| C12 | O12 | H16 | 109.5° | 114.1° |
| N3 | C2 | H1 | 120.3° | 118.8° |
| C14 | O14 | C11 | 105.2° | 107.0° |
| O14 | C14 | H12 | 108.8° | 109.9° |
| O15 | SAT | OAV | 107.6° | 106.4° |
| O14 | C11 | H17 | 109.3° | 110.6° |
| H3 | CBG | H4 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H19 | N6 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBF | CBG | CBH | H3 | 120.5° | 120.0° |
| OBF | CBG | CBH | H4 | 120.5° | 120.0° |
| CBG | OBF | CBB | CBC | 174.0° | 0.2° |
| CBG | OBF | CBB | CBA | 5.6° | 180.0° |
| OBF | CBG | CBH | CBI | 139.5° | 6.2° |
| OBF | CBG | H3 | H4 | 118.5° | 120.0° |
| CBH | CBG | OBF | CBB | 35.3° | 180.0° |
| CBG | CBH | CBI | H2 | 81.5° | 131.7° |
| CBH | CBG | H3 | H4 | 118.5° | 120.0° |
| OBF | CBB | CBC | CBA | 179.5° | 179.8° |
| OBF | CBB | CBC | CBD | 178.1° | 180.0° |
| OBF | CBB | CBA | CAY | 178.9° | 180.0° |
| CBB | OBF | CBG | H3 | 85.2° | 60.0° |
| CBB | OBF | CBG | H4 | 155.8° | 60.0° |
| OBF | CBB | CBA | H5 | 1.1° | 0.0° |
| OBF | CBB | CBC | H6 | 1.9° | 0.0° |
| CBB | CBC | CBD | H6 | 180.0° | 180.0° |
| CBB | CBC | CBD | CBE | 0.7° | 0.0° |
| CBC | CBB | CBA | CAY | 0.6° | 0.2° |
| CBC | CBB | CBA | H5 | 179.4° | 179.8° |
| CBB | CBC | CBD | H7 | 179.4° | 179.9° |
| CBD | CBC | CBB | CBA | 1.4° | 0.2° |
| CBC | CBD | CBE | H7 | 180.0° | 179.9° |
| CBC | CBD | CBE | CAY | 0.8° | 0.2° |
| CBC | CBD | CBE | H8 | 179.2° | 180.0° |
| CBB | CBA | CAY | H5 | 180.0° | 180.0° |
| CBB | CBA | CAY | CBE | 0.8° | 0.0° |
| CBB | CBA | CAY | CAX | 177.8° | 180.0° |
| CBA | CBB | CBC | H6 | 178.6° | 179.7° |
| CBI | CBH | CBG | H3 | 100.0° | 113.9° |
| CBI | CBH | CBG | H4 | 19.0° | 126.1° |
| CBD | CBE | CAY | CBA | 1.5° | 0.2° |
| CBD | CBE | CAY | H8 | 180.0° | 179.8° |
| CBD | CBE | CAY | CAX | 178.5° | 179.8° |
| CBE | CBD | CBC | H6 | 179.3° | 180.0° |
| CBA | CAY | CBE | CAX | 177.0° | 180.0° |
| CBA | CAY | CAX | NAU | 1.5° | 180.0° |
| CBA | CAY | CAX | OAZ | 173.7° | 0.0° |
| CBA | CAY | CBE | H8 | 178.5° | 180.0° |
| N6 | C6 | C5 | N7 | 1.3° | 1.0° |
| N6 | C6 | C5 | N1 | 178.8° | 179.8° |
| N6 | C6 | C5 | C4 | 179.1° | 180.0° |
| N6 | C6 | N1 | C2 | 179.4° | 179.8° |
| C6 | N6 | H19 | H20 | 120.0° | 179.9° |
| CBE | CAY | CAX | NAU | 178.4° | 0.0° |
| CBE | CAY | CAX | OAZ | 3.2° | 180.0° |
| CBE | CAY | CBA | H5 | 179.2° | 180.0° |
| CAY | CBE | CBD | H7 | 179.2° | 179.7° |
| CAY | CAX | NAU | OAZ | 175.0° | 180.0° |
| CAY | CAX | NAU | SAT | 174.2° | 180.0° |
| CAX | CAY | CBA | H5 | 2.2° | 0.0° |
| CAX | CAY | CBE | H8 | 1.5° | 0.0° |
| CAY | CAX | NAU | H9 | 5.8° | 0.0° |
| N7 | C5 | C6 | C4 | 177.8° | 179.0° |
| N7 | C5 | C6 | N1 | 177.5° | 179.2° |
| C5 | N7 | C8 | N9 | 0.3° | 0.5° |
| N7 | C5 | C4 | N9 | 1.0° | 0.7° |
| N7 | C5 | C4 | N3 | 178.7° | 179.6° |
| C5 | N7 | C8 | H18 | 179.7° | 179.6° |
| C8 | N7 | C5 | C6 | 178.9° | 179.8° |
| C8 | N7 | C5 | C4 | 0.8° | 0.7° |
| N7 | C8 | N9 | H18 | 180.0° | 180.0° |
| N7 | C8 | N9 | C4 | 0.4° | 0.0° |
| N7 | C8 | N9 | C11 | 179.2° | 180.0° |
| C5 | C6 | N1 | C2 | 0.7° | 0.0° |
| C6 | C5 | C4 | N9 | 179.4° | 179.9° |
| C6 | C5 | C4 | N3 | 0.4° | 0.4° |
| C5 | C6 | N6 | H19 | 178.7° | 0.0° |
| C5 | C6 | N6 | H20 | 58.7° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.2° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H1 | 179.7° | 179.7° |
| N1 | C6 | N6 | H19 | 0.0° | 179.8° |
| N1 | C6 | N6 | H20 | 120.0° | 0.2° |
| C5 | C4 | N9 | C8 | 0.9° | 0.4° |
| C5 | C4 | N9 | N3 | 179.8° | 179.6° |
| C5 | C4 | N9 | C11 | 179.7° | 179.5° |
| C5 | C4 | N3 | C2 | 0.8° | 0.4° |
| C8 | N9 | C4 | C11 | 178.8° | 179.9° |
| C8 | N9 | C4 | N3 | 178.9° | 180.0° |
| C8 | N9 | C11 | C12 | 102.8° | 94.9° |
| C8 | N9 | C11 | O14 | 16.7° | 19.1° |
| C8 | N9 | C11 | H17 | 134.2° | 142.1° |
| O13 | C13 | C12 | C14 | 113.6° | 118.7° |
| O13 | C13 | C12 | H13 | 128.6° | 122.7° |
| O13 | C13 | C14 | H13 | 124.8° | 122.7° |
| O13 | C13 | C14 | C15 | 76.6° | 119.9° |
| O13 | C13 | C12 | C11 | 153.4° | 97.7° |
| O13 | C13 | C12 | O12 | 40.2° | 20.4° |
| O13 | C13 | C14 | O14 | 158.8° | 120.7° |
| O13 | C13 | C14 | H12 | 42.5° | 1.2° |
| O13 | C13 | C12 | H15 | 84.5° | 144.0° |
| CAX | NAU | SAT | H9 | 180.0° | 179.9° |
| CAX | NAU | SAT | OAW | 177.8° | 48.5° |
| CAX | NAU | SAT | O15 | 56.6° | 65.0° |
| CAX | NAU | SAT | OAV | 61.1° | 178.6° |
| SAT | NAU | CAX | OAZ | 0.8° | 0.0° |
| NAU | SAT | O15 | C15 | 47.5° | 75.0° |
| NAU | SAT | OAW | O15 | 121.8° | 114.1° |
| NAU | SAT | OAW | OAV | 117.9° | 123.0° |
| NAU | SAT | O15 | OAV | 117.7° | 113.5° |
| OAZ | CAX | NAU | H9 | 179.2° | 179.9° |
| C12 | C13 | C14 | H13 | 118.3° | 118.6° |
| C12 | C13 | C14 | C15 | 166.5° | 121.4° |
| C13 | C12 | C11 | N9 | 93.1° | 155.6° |
| C13 | C12 | C11 | O12 | 111.1° | 118.2° |
| C13 | C12 | C11 | H15 | 122.5° | 118.2° |
| C13 | C12 | O12 | H15 | 124.2° | 123.6° |
| C12 | C13 | C14 | O14 | 41.9° | 2.0° |
| C13 | C12 | C11 | O14 | 25.4° | 37.1° |
| C12 | C13 | C14 | H12 | 74.4° | 117.5° |
| C12 | C13 | O13 | H14 | 180.0° | 61.5° |
| C13 | C12 | O12 | H16 | 180.0° | 61.5° |
| C13 | C12 | C11 | H17 | 143.4° | 81.5° |
| C13 | C14 | C15 | O14 | 119.2° | 117.8° |
| C13 | C14 | C15 | H12 | 118.8° | 121.1° |
| C13 | C14 | C15 | O15 | 175.3° | 175.7° |
| C14 | C13 | C12 | C11 | 39.8° | 20.9° |
| C14 | C13 | C12 | O12 | 73.4° | 139.1° |
| C13 | C14 | O14 | H12 | 115.9° | 119.6° |
| C13 | C14 | O14 | C11 | 27.2° | 26.5° |
| C13 | C14 | C15 | H10 | 65.7° | 64.3° |
| C13 | C14 | C15 | H11 | 56.3° | 55.7° |
| C14 | C13 | O13 | H14 | 72.1° | 176.2° |
| C14 | C13 | C12 | H15 | 161.8° | 97.4° |
| N1 | C2 | N3 | C4 | 0.4° | 0.2° |
| N1 | C2 | N3 | H1 | 180.0° | 179.7° |
| C14 | C15 | O15 | H10 | 119.0° | 120.0° |
| C14 | C15 | O15 | H11 | 119.0° | 120.0° |
| C15 | C14 | O14 | H12 | 122.0° | 121.0° |
| C14 | C15 | O15 | SAT | 157.3° | 180.0° |
| C15 | C14 | O14 | C11 | 149.3° | 145.9° |
| C14 | C15 | H10 | H11 | 122.8° | 120.0° |
| C15 | C14 | C13 | H13 | 48.2° | 2.8° |
| C15 | O15 | SAT | OAW | 71.6° | 171.4° |
| O15 | C15 | C14 | O14 | 56.2° | 66.5° |
| C15 | O15 | SAT | OAV | 165.2° | 38.5° |
| O15 | C15 | H10 | H11 | 122.8° | 120.0° |
| O15 | C15 | C14 | H12 | 65.9° | 54.6° |
| C4 | N9 | C11 | C12 | 78.6° | 85.0° |
| N9 | C4 | N3 | C2 | 178.9° | 180.0° |
| C4 | N9 | C11 | O14 | 161.9° | 160.9° |
| C4 | N9 | C11 | H17 | 44.4° | 38.0° |
| C4 | N9 | C8 | H18 | 179.6° | 180.0° |
| N3 | C4 | N9 | C11 | 0.1° | 0.1° |
| C4 | N3 | C2 | H1 | 179.6° | 179.9° |
| N9 | C11 | C12 | O14 | 118.5° | 118.5° |
| N9 | C11 | C12 | H17 | 123.5° | 123.0° |
| N9 | C11 | C12 | O12 | 155.9° | 86.3° |
| N9 | C11 | O14 | C14 | 126.9° | 158.6° |
| N9 | C11 | O14 | H17 | 117.4° | 123.0° |
| N9 | C11 | C12 | H15 | 29.5° | 37.3° |
| C11 | N9 | C8 | H18 | 0.8° | 0.1° |
| OAW | SAT | O15 | OAV | 123.2° | 132.9° |
| OAW | SAT | NAU | H9 | 2.3° | 131.4° |
| C11 | C12 | O12 | H15 | 125.4° | 123.7° |
| C12 | C11 | O14 | C14 | 1.5° | 40.1° |
| C12 | C11 | O14 | H17 | 117.2° | 118.5° |
| C11 | C12 | C13 | H13 | 77.9° | 139.5° |
| C11 | C12 | O12 | H16 | 69.6° | 174.2° |
| O12 | C12 | C11 | O14 | 85.6° | 155.2° |
| O12 | C12 | C13 | H13 | 168.9° | 102.3° |
| O12 | C12 | C11 | H17 | 32.4° | 36.7° |
| O14 | C14 | C15 | H10 | 175.2° | 53.5° |
| O14 | C14 | C15 | H11 | 62.9° | 173.5° |
| O14 | C14 | C13 | H13 | 76.3° | 116.6° |
| C14 | O14 | C11 | H17 | 115.7° | 78.4° |
| O15 | SAT | NAU | H9 | 123.4° | 115.1° |
| SAT | O15 | C15 | H10 | 83.7° | 60.0° |
| SAT | O15 | C15 | H11 | 38.2° | 60.0° |
| OAV | SAT | NAU | H9 | 118.9° | 1.5° |
| C11 | O14 | C14 | H12 | 88.8° | 93.0° |
| O14 | C11 | C12 | H15 | 148.0° | 81.2° |
| H6 | CBC | CBD | H7 | 0.6° | 0.0° |
| H7 | CBD | CBE | H8 | 0.8° | 0.1° |
| H10 | C15 | C14 | H12 | 53.1° | 174.6° |
| H11 | C15 | C14 | H12 | 175.1° | 65.4° |
| H12 | C14 | C13 | H13 | 167.3° | 123.9° |
| H13 | C13 | O13 | H14 | 51.8° | 61.1° |
| H13 | C13 | C12 | H15 | 44.1° | 21.2° |
| H15 | C12 | O12 | H16 | 55.8° | 62.1° |
| H15 | C12 | C11 | H17 | 94.0° | 160.3° |
