61V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAT | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.51Å | 1.38Å | |
| CAR | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | NAC | sing | 1.47Å | 1.47Å | |
| CAV | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | NAC | sing | 1.47Å | 1.47Å | |
| CAD | CAE | sing | 1.53Å | 1.50Å | |
| NAC | CAB | sing | 1.47Å | 1.48Å | |
| CAE | CAF | sing | 1.53Å | 1.53Å | |
| CAB | CAA | sing | 1.53Å | 1.52Å | |
| CAA | CAF | sing | 1.53Å | 1.54Å | |
| CAF | NAG | sing | 1.47Å | 1.47Å | |
| OAI | CAH | doub | 1.22Å | 1.23Å | |
| NAG | CAH | sing | 1.35Å | 1.34Å | |
| CAH | CAJ | sing | 1.48Å | 1.39Å | |
| CAJ | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAO | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | IAP | sing | 2.10Å | 2.09Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAD | H5 | sing | 1.09Å | 1.10Å | |
| CAD | H6 | sing | 1.09Å | 1.10Å | |
| CAE | H7 | sing | 1.09Å | 1.10Å | |
| CAE | H8 | sing | 1.09Å | 1.10Å | |
| CAF | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.08Å | 1.08Å | |
| CAL | H11 | sing | 1.08Å | 1.08Å | |
| CAN | H12 | sing | 1.08Å | 1.08Å | |
| CAO | H13 | sing | 1.08Å | 1.08Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| CAQ | H15 | sing | 1.09Å | 1.10Å | |
| CAS | H16 | sing | 1.08Å | 1.08Å | |
| CAT | H17 | sing | 1.08Å | 1.08Å | |
| CAU | H18 | sing | 1.08Å | 1.08Å | |
| CAV | H19 | sing | 1.08Å | 1.08Å | |
| CAW | H20 | sing | 1.08Å | 1.08Å | |
| NAG | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAS | CAT | CAU | 119.7° | 120.0° |
| CAT | CAS | CAR | 120.0° | 120.0° |
| CAT | CAS | H16 | 120.0° | 120.0° |
| CAS | CAT | H17 | 120.1° | 120.1° |
| CAT | CAU | CAV | 119.9° | 120.0° |
| CAU | CAT | H17 | 120.1° | 120.0° |
| CAT | CAU | H18 | 120.0° | 120.0° |
| CAS | CAR | CAQ | 120.2° | 120.0° |
| CAS | CAR | CAW | 120.4° | 120.0° |
| CAR | CAS | H16 | 120.0° | 120.0° |
| CAU | CAV | CAW | 120.5° | 120.0° |
| CAV | CAU | H18 | 120.0° | 120.0° |
| CAU | CAV | H19 | 119.7° | 120.0° |
| CAQ | CAR | CAW | 119.4° | 120.0° |
| CAR | CAQ | NAC | 111.4° | 109.4° |
| CAR | CAQ | H14 | 109.0° | 109.5° |
| CAR | CAQ | H15 | 109.0° | 109.4° |
| CAR | CAW | CAV | 119.4° | 120.0° |
| CAR | CAW | H20 | 120.3° | 120.1° |
| CAQ | NAC | CAD | 106.3° | 111.0° |
| CAQ | NAC | CAB | 112.3° | 111.0° |
| NAC | CAQ | H14 | 109.0° | 109.5° |
| NAC | CAQ | H15 | 109.0° | 109.5° |
| CAW | CAV | H19 | 119.7° | 120.0° |
| CAV | CAW | H20 | 120.3° | 119.9° |
| NAC | CAD | CAE | 110.5° | 109.6° |
| CAD | NAC | CAB | 111.8° | 111.2° |
| NAC | CAD | H5 | 109.2° | 109.5° |
| NAC | CAD | H6 | 109.2° | 109.4° |
| CAD | CAE | CAF | 107.8° | 109.3° |
| CAE | CAD | H5 | 109.2° | 109.5° |
| CAE | CAD | H6 | 109.2° | 109.4° |
| CAD | CAE | H7 | 109.9° | 109.6° |
| CAD | CAE | H8 | 109.9° | 109.4° |
| NAC | CAB | CAA | 111.8° | 109.6° |
| NAC | CAB | H3 | 108.9° | 109.5° |
| NAC | CAB | H4 | 108.9° | 109.4° |
| CAE | CAF | CAA | 110.8° | 109.2° |
| CAE | CAF | NAG | 107.9° | 109.5° |
| CAF | CAE | H7 | 109.9° | 109.5° |
| CAF | CAE | H8 | 109.9° | 109.5° |
| CAE | CAF | H9 | 108.4° | 109.5° |
| CAB | CAA | CAF | 109.6° | 109.2° |
| CAB | CAA | H1 | 109.5° | 109.5° |
| CAB | CAA | H2 | 109.4° | 109.6° |
| CAA | CAB | H3 | 108.9° | 109.4° |
| CAA | CAB | H4 | 108.9° | 109.5° |
| CAA | CAF | NAG | 112.2° | 109.5° |
| CAF | CAA | H1 | 109.4° | 109.5° |
| CAF | CAA | H2 | 109.4° | 109.5° |
| CAA | CAF | H9 | 108.3° | 109.5° |
| CAF | NAG | CAH | 120.0° | 120.0° |
| NAG | CAF | H9 | 109.2° | 109.6° |
| CAF | NAG | H22 | 120.0° | 120.0° |
| OAI | CAH | NAG | 123.7° | 120.0° |
| OAI | CAH | CAJ | 120.1° | 120.0° |
| NAG | CAH | CAJ | 116.2° | 120.0° |
| CAH | NAG | H22 | 120.0° | 120.1° |
| CAH | CAJ | CAK | 118.3° | 120.2° |
| CAH | CAJ | CAO | 121.4° | 120.2° |
| CAK | CAJ | CAO | 120.2° | 119.7° |
| CAJ | CAK | CAL | 120.3° | 119.9° |
| CAJ | CAK | H10 | 119.9° | 120.1° |
| CAJ | CAO | CAN | 119.5° | 119.9° |
| CAJ | CAO | H13 | 120.3° | 120.0° |
| CAK | CAL | CAM | 119.7° | 120.1° |
| CAL | CAK | H10 | 119.8° | 120.0° |
| CAK | CAL | H11 | 120.1° | 119.9° |
| CAO | CAN | CAM | 120.1° | 120.2° |
| CAO | CAN | H12 | 120.0° | 120.0° |
| CAN | CAO | H13 | 120.2° | 120.1° |
| CAL | CAM | CAN | 120.2° | 120.2° |
| CAL | CAM | IAP | 119.2° | 119.9° |
| CAM | CAL | H11 | 120.2° | 119.9° |
| CAN | CAM | IAP | 120.5° | 119.9° |
| CAM | CAN | H12 | 119.9° | 119.9° |
| H1 | CAA | H2 | 109.5° | 109.6° |
| H3 | CAB | H4 | 109.5° | 109.4° |
| H5 | CAD | H6 | 109.5° | 109.4° |
| H7 | CAE | H8 | 109.5° | 109.6° |
| H14 | CAQ | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAS | CAT | CAU | H17 | 180.0° | 180.0° |
| CAT | CAS | CAR | H16 | 180.0° | 180.0° |
| CAS | CAT | CAU | CAV | 0.0° | 0.0° |
| CAT | CAS | CAR | CAQ | 180.0° | 180.0° |
| CAT | CAS | CAR | CAW | 0.1° | 0.3° |
| CAS | CAT | CAU | H18 | 180.0° | 180.0° |
| CAU | CAT | CAS | CAR | 0.1° | 0.0° |
| CAT | CAU | CAV | H18 | 180.0° | 180.0° |
| CAT | CAU | CAV | CAW | 0.1° | 0.2° |
| CAU | CAT | CAS | H16 | 179.9° | 180.0° |
| CAT | CAU | CAV | H19 | 179.9° | 180.0° |
| CAS | CAR | CAQ | CAW | 179.9° | 179.7° |
| CAS | CAR | CAQ | NAC | 59.2° | 89.7° |
| CAS | CAR | CAW | CAV | 0.2° | 0.6° |
| CAS | CAR | CAQ | H14 | 179.5° | 30.3° |
| CAS | CAR | CAQ | H15 | 61.0° | 150.3° |
| CAR | CAS | CAT | H17 | 179.9° | 179.9° |
| CAS | CAR | CAW | H20 | 179.9° | 179.7° |
| CAU | CAV | CAW | CAR | 0.1° | 0.5° |
| CAU | CAV | CAW | H19 | 180.0° | 179.8° |
| CAV | CAU | CAT | H17 | 179.9° | 180.0° |
| CAU | CAV | CAW | H20 | 179.9° | 179.8° |
| CAR | CAQ | NAC | H14 | 120.3° | 120.0° |
| CAR | CAQ | NAC | H15 | 120.3° | 119.9° |
| CAQ | CAR | CAW | CAV | 179.9° | 179.7° |
| CAR | CAQ | NAC | CAD | 169.6° | 169.9° |
| CAR | CAQ | NAC | CAB | 67.8° | 65.8° |
| CAR | CAQ | H14 | H15 | 119.1° | 120.0° |
| CAQ | CAR | CAS | H16 | 0.0° | 0.0° |
| CAQ | CAR | CAW | H20 | 0.0° | 0.0° |
| CAW | CAR | CAQ | NAC | 120.9° | 90.0° |
| CAR | CAW | CAV | H20 | 180.0° | 179.7° |
| CAW | CAR | CAQ | H14 | 0.6° | 150.0° |
| CAW | CAR | CAQ | H15 | 118.9° | 30.0° |
| CAW | CAR | CAS | H16 | 179.8° | 179.7° |
| CAR | CAW | CAV | H19 | 179.9° | 179.7° |
| CAQ | NAC | CAD | CAB | 122.9° | 124.1° |
| CAQ | NAC | CAD | CAE | 149.0° | 174.2° |
| CAQ | NAC | CAB | CAA | 80.6° | 174.2° |
| CAQ | NAC | CAB | H3 | 159.1° | 65.8° |
| CAQ | NAC | CAB | H4 | 39.8° | 54.2° |
| CAQ | NAC | CAD | H5 | 28.8° | 54.1° |
| CAQ | NAC | CAD | H6 | 90.8° | 65.8° |
| NAC | CAQ | H14 | H15 | 119.1° | 120.1° |
| CAW | CAV | CAU | H18 | 179.9° | 179.7° |
| NAC | CAD | CAE | H5 | 120.2° | 120.1° |
| NAC | CAD | CAE | H6 | 120.1° | 120.0° |
| NAC | CAD | CAE | CAF | 69.8° | 59.1° |
| CAD | NAC | CAB | CAA | 38.8° | 61.7° |
| CAD | NAC | CAB | H3 | 81.5° | 58.3° |
| CAD | NAC | CAB | H4 | 159.2° | 178.2° |
| NAC | CAD | H5 | H6 | 119.5° | 120.0° |
| NAC | CAD | CAE | H7 | 170.4° | 179.1° |
| NAC | CAD | CAE | H8 | 49.9° | 60.8° |
| CAD | NAC | CAQ | H14 | 70.1° | 70.0° |
| CAD | NAC | CAQ | H15 | 49.3° | 50.0° |
| CAE | CAD | NAC | CAB | 26.1° | 61.7° |
| CAD | CAE | CAF | H7 | 119.7° | 120.0° |
| CAD | CAE | CAF | H8 | 119.7° | 119.8° |
| CAD | CAE | CAF | CAA | 43.9° | 57.6° |
| CAD | CAE | CAF | NAG | 167.0° | 177.5° |
| CAE | CAD | H5 | H6 | 119.5° | 119.9° |
| CAD | CAE | H7 | H8 | 120.7° | 120.1° |
| CAD | CAE | CAF | H9 | 74.9° | 62.3° |
| NAC | CAB | CAA | H3 | 120.3° | 120.0° |
| NAC | CAB | CAA | H4 | 120.3° | 120.0° |
| NAC | CAB | CAA | CAF | 62.5° | 59.2° |
| NAC | CAB | CAA | H1 | 177.5° | 60.7° |
| NAC | CAB | CAA | H2 | 57.5° | 179.1° |
| NAC | CAB | H3 | H4 | 118.9° | 119.9° |
| CAB | NAC | CAD | H5 | 94.1° | 178.2° |
| CAB | NAC | CAD | H6 | 146.3° | 58.3° |
| CAB | NAC | CAQ | H14 | 52.4° | 54.2° |
| CAB | NAC | CAQ | H15 | 171.9° | 174.2° |
| CAE | CAF | CAA | CAB | 17.8° | 57.6° |
| CAE | CAF | CAA | NAG | 120.7° | 119.9° |
| CAE | CAF | CAA | H9 | 118.8° | 119.9° |
| CAE | CAF | NAG | H9 | 117.6° | 120.2° |
| CAE | CAF | NAG | CAH | 75.9° | 85.3° |
| CAE | CAF | CAA | H1 | 137.9° | 62.2° |
| CAE | CAF | CAA | H2 | 102.2° | 177.6° |
| CAF | CAE | CAD | H5 | 50.4° | 179.2° |
| CAF | CAE | CAD | H6 | 170.0° | 60.9° |
| CAF | CAE | H7 | H8 | 120.8° | 120.1° |
| CAE | CAF | NAG | H22 | 104.1° | 94.7° |
| CAB | CAA | CAF | H1 | 120.0° | 119.9° |
| CAB | CAA | CAF | H2 | 120.0° | 120.0° |
| CAB | CAA | CAF | NAG | 102.8° | 177.6° |
| CAB | CAA | H1 | H2 | 120.0° | 120.2° |
| CAA | CAB | H3 | H4 | 119.0° | 119.9° |
| CAB | CAA | CAF | H9 | 136.6° | 62.3° |
| CAA | CAF | NAG | H9 | 120.1° | 120.1° |
| CAA | CAF | NAG | CAH | 161.8° | 155.0° |
| CAF | CAA | H1 | H2 | 119.9° | 120.1° |
| CAF | CAA | CAB | H3 | 57.9° | 60.9° |
| CAF | CAA | CAB | H4 | 177.2° | 179.2° |
| CAA | CAF | CAE | H7 | 163.6° | 177.6° |
| CAA | CAF | CAE | H8 | 75.9° | 62.2° |
| CAA | CAF | NAG | H22 | 18.2° | 25.1° |
| CAF | NAG | CAH | OAI | 0.8° | 0.1° |
| CAF | NAG | CAH | H22 | 180.0° | 179.9° |
| CAF | NAG | CAH | CAJ | 178.5° | 180.0° |
| NAG | CAF | CAA | H1 | 17.2° | 57.7° |
| NAG | CAF | CAA | H2 | 137.2° | 62.5° |
| NAG | CAF | CAE | H7 | 73.2° | 62.5° |
| NAG | CAF | CAE | H8 | 47.3° | 57.7° |
| OAI | CAH | NAG | CAJ | 179.3° | 179.9° |
| OAI | CAH | CAJ | CAK | 6.3° | 0.0° |
| OAI | CAH | CAJ | CAO | 174.2° | 179.8° |
| OAI | CAH | NAG | H22 | 179.2° | 180.0° |
| NAG | CAH | CAJ | CAK | 172.9° | 180.0° |
| NAG | CAH | CAJ | CAO | 6.6° | 0.3° |
| CAH | NAG | CAF | H9 | 41.7° | 34.9° |
| CAH | CAJ | CAK | CAO | 179.5° | 179.7° |
| CAH | CAJ | CAK | CAL | 179.7° | 180.0° |
| CAH | CAJ | CAO | CAN | 179.7° | 179.7° |
| CAH | CAJ | CAK | H10 | 0.3° | 0.1° |
| CAH | CAJ | CAO | H13 | 0.3° | 0.0° |
| CAJ | CAH | NAG | H22 | 1.5° | 0.1° |
| CAJ | CAK | CAL | H10 | 180.0° | 179.9° |
| CAK | CAJ | CAO | CAN | 0.2° | 0.6° |
| CAJ | CAK | CAL | CAM | 0.0° | 0.0° |
| CAJ | CAK | CAL | H11 | 180.0° | 180.0° |
| CAK | CAJ | CAO | H13 | 179.8° | 179.7° |
| CAO | CAJ | CAK | CAL | 0.2° | 0.3° |
| CAJ | CAO | CAN | H13 | 180.0° | 179.8° |
| CAJ | CAO | CAN | CAM | 0.1° | 0.6° |
| CAO | CAJ | CAK | H10 | 179.8° | 179.8° |
| CAJ | CAO | CAN | H12 | 179.9° | 179.6° |
| CAK | CAL | CAM | H11 | 180.0° | 180.0° |
| CAK | CAL | CAM | CAN | 0.1° | 0.0° |
| CAK | CAL | CAM | IAP | 180.0° | 180.0° |
| CAO | CAN | CAM | CAL | 0.1° | 0.3° |
| CAO | CAN | CAM | H12 | 180.0° | 179.8° |
| CAO | CAN | CAM | IAP | 180.0° | 179.7° |
| CAL | CAM | CAN | IAP | 179.9° | 180.0° |
| CAM | CAL | CAK | H10 | 180.0° | 180.0° |
| CAL | CAM | CAN | H12 | 179.9° | 179.9° |
| CAN | CAM | CAL | H11 | 179.9° | 180.0° |
| CAM | CAN | CAO | H13 | 179.9° | 179.7° |
| IAP | CAM | CAL | H11 | 0.1° | 0.0° |
| IAP | CAM | CAN | H12 | 0.1° | 0.1° |
| H1 | CAA | CAB | H3 | 62.1° | 179.2° |
| H1 | CAA | CAB | H4 | 57.2° | 59.3° |
| H1 | CAA | CAF | H9 | 103.4° | 177.8° |
| H2 | CAA | CAB | H3 | 177.9° | 59.1° |
| H2 | CAA | CAB | H4 | 62.8° | 60.8° |
| H2 | CAA | CAF | H9 | 16.6° | 57.7° |
| H5 | CAD | CAE | H7 | 69.4° | 60.8° |
| H5 | CAD | CAE | H8 | 170.1° | 59.3° |
| H6 | CAD | CAE | H7 | 50.3° | 59.1° |
| H6 | CAD | CAE | H8 | 70.2° | 179.2° |
| H7 | CAE | CAF | H9 | 44.9° | 57.7° |
| H8 | CAE | CAF | H9 | 165.4° | 177.9° |
| H9 | CAF | NAG | H22 | 138.3° | 145.2° |
| H10 | CAK | CAL | H11 | 0.0° | 0.1° |
| H12 | CAN | CAO | H13 | 0.1° | 0.1° |
| H16 | CAS | CAT | H17 | 0.1° | 0.0° |
| H17 | CAT | CAU | H18 | 0.1° | 0.0° |
| H18 | CAU | CAV | H19 | 0.1° | 0.0° |
| H19 | CAV | CAW | H20 | 0.1° | 0.0° |
