MQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBB | CBC | doub | 1.38Å | 1.39Å | Aromatic |
| CBB | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CBC | NAF | sing | 1.32Å | 1.40Å | Aromatic |
| CAW | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CBA | CAZ | doub | 1.40Å | 1.39Å | Aromatic |
| NAF | CBD | doub | 1.32Å | 1.40Å | Aromatic |
| CAZ | CBD | sing | 1.39Å | 1.39Å | Aromatic |
| CAZ | CAY | sing | 1.48Å | 1.40Å | |
| CAY | CAT | doub | 1.40Å | 1.41Å | Aromatic |
| CAL | CAK | sing | 1.54Å | 1.51Å | |
| CAL | CAH | sing | 1.57Å | 1.54Å | |
| CAL | CAI | sing | 1.54Å | 1.51Å | |
| CAK | NAB | sing | 1.49Å | 1.54Å | |
| CAV | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| NAA | CAH | sing | 1.47Å | 1.47Å | |
| CAH | CAI | sing | 1.53Å | 1.53Å | |
| CAT | CAU | sing | 1.39Å | 1.40Å | Aromatic |
| CAT | CAS | sing | 1.48Å | 1.39Å | |
| CAI | CAJ | sing | 1.54Å | 1.52Å | |
| CAU | CLE | sing | 1.74Å | 1.76Å | |
| NAB | CAJ | sing | 1.49Å | 1.51Å | |
| NAB | CAM | sing | 1.38Å | 1.36Å | |
| CAS | CAM | sing | 1.41Å | 1.41Å | Aromatic |
| CAS | CAR | doub | 1.39Å | 1.40Å | Aromatic |
| CAM | NAC | doub | 1.32Å | 1.35Å | Aromatic |
| CAR | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| NAC | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | N3 | doub | 1.34Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.41Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | NAG | sing | 1.38Å | 1.33Å | |
| CAJ | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAI | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| NAA | H5 | sing | 1.01Å | 1.00Å | |
| NAA | H6 | sing | 1.01Å | 1.00Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| NAG | H11 | sing | 0.97Å | 1.00Å | |
| NAG | H12 | sing | 0.97Å | 1.00Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| CAR | H14 | sing | 1.08Å | 1.08Å | |
| CAV | H15 | sing | 1.08Å | 1.08Å | |
| CAW | H16 | sing | 1.08Å | 1.08Å | |
| CAX | H17 | sing | 1.08Å | 1.08Å | |
| CBA | H18 | sing | 1.08Å | 1.08Å | |
| CBB | H19 | sing | 1.08Å | 1.08Å | |
| CBC | H20 | sing | 1.08Å | 1.08Å | |
| CBD | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBC | CBB | CBA | 120.1° | 119.3° |
| CBB | CBC | NAF | 119.3° | 121.1° |
| CBC | CBB | H19 | 120.0° | 120.4° |
| CBB | CBC | H20 | 120.3° | 119.5° |
| CBB | CBA | CAZ | 121.4° | 118.3° |
| CBB | CBA | H18 | 119.3° | 120.9° |
| CBA | CBB | H19 | 119.9° | 120.4° |
| CAW | CAX | CAY | 120.7° | 120.0° |
| CAX | CAW | CAV | 120.4° | 120.4° |
| CAX | CAW | H16 | 119.8° | 119.8° |
| CAW | CAX | H17 | 119.7° | 120.0° |
| CAX | CAY | CAZ | 118.7° | 120.2° |
| CAX | CAY | CAT | 118.9° | 119.6° |
| CAY | CAX | H17 | 119.7° | 120.0° |
| CBC | NAF | CBD | 120.3° | 121.8° |
| NAF | CBC | H20 | 120.4° | 119.5° |
| CAW | CAV | CAU | 119.8° | 120.4° |
| CAW | CAV | H15 | 120.1° | 119.8° |
| CAV | CAW | H16 | 119.8° | 119.9° |
| CBA | CAZ | CBD | 118.6° | 118.9° |
| CBA | CAZ | CAY | 122.2° | 120.6° |
| CAZ | CBA | H18 | 119.3° | 120.8° |
| NAF | CBD | CAZ | 120.4° | 120.6° |
| NAF | CBD | H21 | 119.8° | 119.7° |
| CBD | CAZ | CAY | 119.2° | 120.6° |
| CAZ | CBD | H21 | 119.8° | 119.7° |
| CAZ | CAY | CAT | 122.5° | 120.2° |
| CAY | CAT | CAU | 120.4° | 119.7° |
| CAY | CAT | CAS | 121.6° | 120.2° |
| CAK | CAL | CAH | 118.1° | 118.2° |
| CAK | CAL | CAI | 110.1° | 105.4° |
| CAL | CAK | NAB | 105.2° | 104.4° |
| CAK | CAL | H8 | 118.4° | 117.6° |
| CAL | CAK | H9 | 110.5° | 110.4° |
| CAL | CAK | H10 | 110.5° | 110.5° |
| CAH | CAL | CAI | 60.3° | 58.9° |
| CAL | CAH | NAA | 118.0° | 117.0° |
| CAL | CAH | CAI | 59.1° | 59.7° |
| CAL | CAH | H4 | 116.3° | 118.4° |
| CAH | CAL | H8 | 117.9° | 119.6° |
| CAL | CAI | CAH | 60.5° | 61.4° |
| CAL | CAI | CAJ | 106.4° | 105.0° |
| CAL | CAI | H3 | 118.6° | 121.8° |
| CAI | CAL | H8 | 118.3° | 123.2° |
| CAK | NAB | CAJ | 108.0° | 104.4° |
| CAK | NAB | CAM | 135.1° | 111.0° |
| NAB | CAK | H9 | 110.5° | 110.4° |
| NAB | CAK | H10 | 110.5° | 110.7° |
| CAV | CAU | CAT | 119.9° | 119.9° |
| CAV | CAU | CLE | 119.8° | 120.0° |
| CAU | CAV | H15 | 120.1° | 119.8° |
| NAA | CAH | CAI | 116.6° | 117.5° |
| NAA | CAH | H4 | 117.5° | 115.5° |
| CAH | NAA | H5 | 109.5° | 111.0° |
| CAH | NAA | H6 | 109.5° | 111.0° |
| CAH | CAI | CAJ | 119.7° | 118.1° |
| CAH | CAI | H3 | 118.3° | 119.5° |
| CAI | CAH | H4 | 116.3° | 117.4° |
| CAU | CAT | CAS | 118.0° | 120.1° |
| CAT | CAU | CLE | 120.3° | 120.1° |
| CAT | CAS | CAM | 120.7° | 120.3° |
| CAT | CAS | CAR | 119.3° | 120.3° |
| CAI | CAJ | NAB | 107.3° | 104.7° |
| CAI | CAJ | H1 | 110.0° | 110.4° |
| CAI | CAJ | H2 | 110.0° | 110.4° |
| CAJ | CAI | H3 | 118.4° | 117.6° |
| CAJ | NAB | CAM | 116.9° | 111.4° |
| NAB | CAJ | H1 | 110.0° | 110.5° |
| NAB | CAJ | H2 | 110.0° | 110.4° |
| NAB | CAM | CAS | 125.0° | 119.3° |
| NAB | CAM | NAC | 117.1° | 119.3° |
| CAM | CAS | CAR | 120.0° | 119.4° |
| CAS | CAM | NAC | 117.9° | 121.4° |
| CAS | CAR | C5 | 119.4° | 118.0° |
| CAS | CAR | H14 | 120.3° | 121.0° |
| CAM | NAC | C4 | 123.5° | 121.5° |
| CAR | C5 | C4 | 119.4° | 119.5° |
| CAR | C5 | C6 | 121.8° | 121.9° |
| C5 | CAR | H14 | 120.3° | 121.0° |
| NAC | C4 | C5 | 119.8° | 120.1° |
| NAC | C4 | N3 | 120.0° | 121.4° |
| C4 | C5 | C6 | 118.8° | 118.6° |
| C5 | C4 | N3 | 120.2° | 118.4° |
| C5 | C6 | N1 | 119.0° | 118.5° |
| C5 | C6 | H13 | 120.5° | 120.8° |
| C4 | N3 | C2 | 121.7° | 120.4° |
| C6 | N1 | C2 | 119.9° | 121.4° |
| N1 | C6 | H13 | 120.5° | 120.7° |
| N3 | C2 | N1 | 120.4° | 122.7° |
| N3 | C2 | NAG | 119.1° | 118.7° |
| N1 | C2 | NAG | 120.5° | 118.6° |
| C2 | NAG | H11 | 109.5° | 119.9° |
| C2 | NAG | H12 | 109.5° | 120.0° |
| H1 | CAJ | H2 | 109.5° | 110.3° |
| H5 | NAA | H6 | 109.5° | 111.0° |
| H9 | CAK | H10 | 109.5° | 110.5° |
| H11 | NAG | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBC | CBB | CBA | H19 | 180.0° | 180.0° |
| CBB | CBC | NAF | H20 | 180.0° | 179.9° |
| CBC | CBB | CBA | CAZ | 0.0° | 0.0° |
| CBB | CBC | NAF | CBD | 0.4° | 0.0° |
| CBC | CBB | CBA | H18 | 180.0° | 180.0° |
| CBA | CBB | CBC | NAF | 0.2° | 0.0° |
| CBB | CBA | CAZ | H18 | 180.0° | 179.9° |
| CBB | CBA | CAZ | CBD | 0.1° | 0.0° |
| CBB | CBA | CAZ | CAY | 179.7° | 179.7° |
| CBA | CBB | CBC | H20 | 179.8° | 180.0° |
| CAW | CAX | CAY | H17 | 180.0° | 179.7° |
| CAX | CAW | CAV | H16 | 180.0° | 180.0° |
| CAW | CAX | CAY | CAZ | 179.3° | 180.0° |
| CAW | CAX | CAY | CAT | 0.6° | 0.7° |
| CAX | CAW | CAV | CAU | 0.0° | 0.0° |
| CAX | CAW | CAV | H15 | 180.0° | 179.9° |
| CAY | CAX | CAW | CAV | 0.3° | 0.3° |
| CAX | CAY | CAZ | CBA | 99.4° | 49.7° |
| CAX | CAY | CAZ | CBD | 80.3° | 130.0° |
| CAX | CAY | CAZ | CAT | 178.6° | 179.3° |
| CAX | CAY | CAT | CAU | 0.7° | 0.6° |
| CAX | CAY | CAT | CAS | 179.5° | 179.7° |
| CAY | CAX | CAW | H16 | 179.7° | 179.7° |
| CBC | NAF | CBD | CAZ | 0.4° | 0.0° |
| NAF | CBC | CBB | H19 | 179.8° | 180.0° |
| CBC | NAF | CBD | H21 | 179.6° | 179.7° |
| CAW | CAV | CAU | H15 | 180.0° | 179.9° |
| CAW | CAV | CAU | CAT | 0.0° | 0.0° |
| CAW | CAV | CAU | CLE | 179.9° | 180.0° |
| CAV | CAW | CAX | H17 | 179.7° | 180.0° |
| CBA | CAZ | CBD | NAF | 0.1° | 0.0° |
| CBA | CAZ | CBD | CAY | 179.8° | 179.8° |
| CBA | CAZ | CAY | CAT | 81.9° | 129.6° |
| CAZ | CBA | CBB | H19 | 180.0° | 180.0° |
| CBA | CAZ | CBD | H21 | 179.9° | 179.7° |
| NAF | CBD | CAZ | H21 | 180.0° | 179.7° |
| NAF | CBD | CAZ | CAY | 179.9° | 179.7° |
| CBD | NAF | CBC | H20 | 179.6° | 179.9° |
| CBD | CAZ | CAY | CAT | 98.3° | 50.6° |
| CBD | CAZ | CBA | H18 | 179.9° | 180.0° |
| CAZ | CAY | CAT | CAU | 179.3° | 180.0° |
| CAZ | CAY | CAT | CAS | 1.9° | 0.3° |
| CAZ | CAY | CAX | H17 | 0.7° | 0.3° |
| CAY | CAZ | CBA | H18 | 0.3° | 0.2° |
| CAY | CAZ | CBD | H21 | 0.1° | 0.0° |
| CAY | CAT | CAU | CAV | 0.4° | 0.3° |
| CAY | CAT | CAU | CAS | 178.9° | 179.7° |
| CAY | CAT | CAU | CLE | 179.6° | 179.7° |
| CAY | CAT | CAS | CAM | 100.4° | 89.7° |
| CAY | CAT | CAS | CAR | 80.4° | 90.0° |
| CAT | CAY | CAX | H17 | 179.4° | 179.7° |
| CAK | CAL | CAH | CAI | 98.3° | 91.7° |
| CAK | CAL | CAH | H8 | 153.2° | 155.2° |
| CAK | CAL | CAI | H8 | 140.7° | 138.9° |
| CAL | CAK | NAB | H9 | 119.3° | 118.6° |
| CAL | CAK | NAB | H10 | 119.3° | 118.8° |
| CAK | CAL | CAH | NAA | 155.8° | 160.8° |
| CAK | CAL | CAI | CAJ | 3.7° | 0.3° |
| CAL | CAK | NAB | CAJ | 15.3° | 38.9° |
| CAL | CAK | NAB | CAM | 168.5° | 159.0° |
| CAK | CAL | CAI | H3 | 140.2° | 137.3° |
| CAK | CAL | CAH | H4 | 8.0° | 15.2° |
| CAL | CAK | H9 | H10 | 122.0° | 122.4° |
| CAH | CAL | CAI | H8 | 107.7° | 107.1° |
| CAH | CAL | CAK | NAB | 59.3° | 39.3° |
| CAL | CAH | NAA | CAI | 67.5° | 68.0° |
| CAL | CAH | NAA | H4 | 147.4° | 146.6° |
| CAL | CAH | CAI | H4 | 106.2° | 108.5° |
| CAH | CAL | CAI | CAJ | 115.3° | 114.2° |
| CAH | CAL | CAI | H3 | 108.1° | 108.8° |
| CAL | CAH | NAA | H5 | 180.0° | 112.0° |
| CAL | CAH | NAA | H6 | 60.0° | 124.0° |
| CAH | CAL | CAK | H9 | 60.1° | 79.3° |
| CAH | CAL | CAK | H10 | 178.6° | 158.3° |
| CAI | CAL | CAK | NAB | 7.0° | 23.3° |
| CAL | CAI | CAJ | H3 | 136.7° | 139.2° |
| CAL | CAI | CAJ | NAB | 13.2° | 23.9° |
| CAL | CAI | CAJ | H1 | 106.5° | 95.0° |
| CAL | CAI | CAJ | H2 | 132.9° | 142.7° |
| CAI | CAL | CAK | H9 | 126.4° | 141.9° |
| CAI | CAL | CAK | H10 | 112.3° | 95.7° |
| CAK | NAB | CAJ | CAI | 17.8° | 39.2° |
| CAK | NAB | CAJ | CAM | 177.0° | 119.8° |
| CAK | NAB | CAM | CAS | 19.7° | 179.7° |
| CAK | NAB | CAM | NAC | 160.4° | 0.0° |
| CAK | NAB | CAJ | H1 | 101.8° | 79.7° |
| CAK | NAB | CAJ | H2 | 137.5° | 158.0° |
| NAB | CAK | CAL | H8 | 147.6° | 165.0° |
| NAB | CAK | H9 | H10 | 122.0° | 122.7° |
| CAV | CAU | CAT | CLE | 179.9° | 180.0° |
| CAV | CAU | CAT | CAS | 179.3° | 180.0° |
| CAU | CAV | CAW | H16 | 180.0° | 179.9° |
| NAA | CAH | CAI | H4 | 145.6° | 144.8° |
| NAA | CAH | CAI | CAJ | 158.9° | 160.7° |
| NAA | CAH | CAI | H3 | 0.6° | 5.7° |
| CAH | NAA | H5 | H6 | 120.0° | 124.0° |
| NAA | CAH | CAL | H8 | 2.5° | 5.6° |
| CAH | CAI | CAJ | H3 | 158.3° | 155.5° |
| CAH | CAI | CAJ | NAB | 51.8° | 41.4° |
| CAH | CAI | CAJ | H1 | 171.5° | 160.3° |
| CAH | CAI | CAJ | H2 | 67.9° | 77.4° |
| CAI | CAH | NAA | H5 | 112.5° | 180.0° |
| CAI | CAH | NAA | H6 | 7.5° | 56.0° |
| CAU | CAT | CAS | CAM | 78.5° | 90.0° |
| CAU | CAT | CAS | CAR | 100.7° | 90.3° |
| CAT | CAU | CAV | H15 | 180.0° | 179.9° |
| CAS | CAT | CAU | CLE | 0.6° | 0.0° |
| CAT | CAS | CAM | NAB | 0.3° | 0.1° |
| CAT | CAS | CAM | CAR | 179.2° | 179.7° |
| CAT | CAS | CAM | NAC | 179.5° | 179.8° |
| CAT | CAS | CAR | C5 | 179.6° | 179.8° |
| CAT | CAS | CAR | H14 | 0.4° | 0.1° |
| CAI | CAJ | NAB | H1 | 119.7° | 118.9° |
| CAI | CAJ | NAB | H2 | 119.7° | 118.8° |
| CAI | CAJ | NAB | CAM | 165.2° | 159.0° |
| CAI | CAJ | H1 | H2 | 121.0° | 122.3° |
| CAJ | CAI | CAH | H4 | 13.3° | 16.0° |
| CAJ | CAI | CAL | H8 | 137.0° | 138.7° |
| CLE | CAU | CAV | H15 | 0.1° | 0.1° |
| CAJ | NAB | CAM | CAS | 164.3° | 63.9° |
| CAJ | NAB | CAM | NAC | 15.5° | 115.9° |
| NAB | CAJ | H1 | H2 | 121.0° | 122.3° |
| NAB | CAJ | CAI | H3 | 149.9° | 163.1° |
| CAJ | NAB | CAK | H9 | 134.6° | 157.5° |
| CAJ | NAB | CAK | H10 | 104.1° | 79.9° |
| NAB | CAM | CAS | NAC | 179.8° | 179.7° |
| NAB | CAM | CAS | CAR | 179.5° | 179.7° |
| NAB | CAM | NAC | C4 | 179.7° | 180.0° |
| CAM | NAB | CAJ | H1 | 75.2° | 40.2° |
| CAM | NAB | CAJ | H2 | 45.5° | 82.1° |
| CAM | NAB | CAK | H9 | 49.2° | 82.4° |
| CAM | NAB | CAK | H10 | 72.1° | 40.2° |
| CAM | CAS | CAR | C5 | 0.4° | 0.6° |
| CAS | CAM | NAC | C4 | 0.2° | 0.3° |
| CAM | CAS | CAR | H14 | 179.6° | 179.7° |
| CAR | CAS | CAM | NAC | 0.4° | 0.6° |
| CAS | CAR | C5 | H14 | 180.0° | 179.7° |
| CAS | CAR | C5 | C4 | 0.2° | 0.3° |
| CAS | CAR | C5 | C6 | 179.7° | 179.7° |
| CAM | NAC | C4 | C5 | 0.0° | 0.0° |
| CAM | NAC | C4 | N3 | 179.8° | 180.0° |
| CAR | C5 | C4 | NAC | 0.0° | 0.0° |
| CAR | C5 | C4 | C6 | 179.9° | 180.0° |
| CAR | C5 | C4 | N3 | 179.8° | 180.0° |
| CAR | C5 | C6 | N1 | 180.0° | 180.0° |
| CAR | C5 | C6 | H13 | 0.0° | 0.0° |
| NAC | C4 | C5 | N3 | 179.8° | 180.0° |
| NAC | C4 | C5 | C6 | 179.9° | 180.0° |
| NAC | C4 | N3 | C2 | 179.9° | 180.0° |
| C4 | C5 | C6 | N1 | 0.2° | 0.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | H13 | 179.8° | 180.0° |
| C4 | C5 | CAR | H14 | 179.8° | 180.0° |
| C6 | C5 | C4 | N3 | 0.0° | 0.0° |
| C5 | C6 | N1 | H13 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C6 | C5 | CAR | H14 | 0.3° | 0.0° |
| C4 | N3 | C2 | N1 | 0.3° | 0.0° |
| C4 | N3 | C2 | NAG | 179.5° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | NAG | 179.7° | 180.0° |
| N3 | C2 | N1 | NAG | 179.8° | 180.0° |
| N3 | C2 | NAG | H11 | 0.0° | 0.1° |
| N3 | C2 | NAG | H12 | 120.0° | 180.0° |
| N1 | C2 | NAG | H11 | 179.8° | 180.0° |
| N1 | C2 | NAG | H12 | 59.8° | 0.0° |
| C2 | N1 | C6 | H13 | 179.8° | 180.0° |
| C2 | NAG | H11 | H12 | 120.0° | 179.9° |
| H1 | CAJ | CAI | H3 | 30.2° | 44.2° |
| H2 | CAJ | CAI | H3 | 90.4° | 78.1° |
| H3 | CAI | CAH | H4 | 145.0° | 139.1° |
| H3 | CAI | CAL | H8 | 0.4° | 1.6° |
| H4 | CAH | NAA | H5 | 32.6° | 34.6° |
| H4 | CAH | NAA | H6 | 152.7° | 89.4° |
| H4 | CAH | CAL | H8 | 145.2° | 140.1° |
| H8 | CAL | CAK | H9 | 93.0° | 76.5° |
| H8 | CAL | CAK | H10 | 28.3° | 46.0° |
| H15 | CAV | CAW | H16 | 0.0° | 0.0° |
| H16 | CAW | CAX | H17 | 0.3° | 0.0° |
| H18 | CBA | CBB | H19 | 0.0° | 0.0° |
| H19 | CBB | CBC | H20 | 0.2° | 0.0° |
