XTV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAO | CAU | sing | 1.34Å | 1.31Å | Aromatic |
| NAO | NAP | doub | 1.29Å | 1.24Å | Aromatic |
| CAX | CAM | sing | 1.53Å | 1.51Å | |
| CAX | CAU | sing | 1.51Å | 1.52Å | |
| CAX | CAL | sing | 1.53Å | 1.49Å | |
| CAM | CAL | sing | 1.53Å | 1.51Å | |
| CAU | CAK | doub | 1.35Å | 1.35Å | Aromatic |
| NAP | NAY | sing | 1.29Å | 1.28Å | Aromatic |
| NAY | CAK | sing | 1.35Å | 1.34Å | Aromatic |
| NAY | CAN | sing | 1.47Å | 1.47Å | |
| CAH | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAS | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAS | sing | 1.51Å | 1.41Å | |
| CAI | CAV | sing | 1.39Å | 1.38Å | Aromatic |
| CAS | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | OAQ | sing | 1.36Å | 1.39Å | |
| CAV | CAR | doub | 1.39Å | 1.42Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAR | sing | 1.39Å | 1.40Å | Aromatic |
| CAE | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| OAQ | CAW | sing | 1.36Å | 1.38Å | |
| CAW | CAT | doub | 1.40Å | 1.41Å | Aromatic |
| CAR | OAB | sing | 1.36Å | 1.38Å | |
| CAD | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAF | sing | 1.40Å | 1.39Å | Aromatic |
| CAT | CAC | sing | 1.43Å | 1.44Å | |
| CAC | NAA | trip | 1.14Å | 1.03Å | |
| CAF | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAG | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| OAB | H6 | sing | 0.97Å | 0.95Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å | |
| CAX | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAU | NAO | NAP | 107.1° | 108.9° |
| NAO | CAU | CAX | 119.9° | 126.8° |
| NAO | CAU | CAK | 109.5° | 106.5° |
| NAO | NAP | NAY | 111.5° | 110.2° |
| CAM | CAX | CAU | 115.5° | 117.5° |
| CAM | CAX | CAL | 60.4° | 60.0° |
| CAX | CAM | CAL | 59.1° | 60.0° |
| CAM | CAX | H12 | 116.0° | 117.5° |
| CAX | CAM | H15 | 120.2° | 117.5° |
| CAX | CAM | H16 | 120.2° | 117.5° |
| CAU | CAX | CAL | 121.2° | 117.5° |
| CAX | CAU | CAK | 130.6° | 126.7° |
| CAU | CAX | H12 | 115.8° | 115.6° |
| CAX | CAL | CAM | 60.5° | 60.0° |
| CAL | CAX | H12 | 116.3° | 117.5° |
| CAX | CAL | H13 | 119.9° | 117.5° |
| CAX | CAL | H14 | 119.9° | 117.6° |
| CAM | CAL | H13 | 119.9° | 117.4° |
| CAM | CAL | H14 | 119.9° | 117.5° |
| CAL | CAM | H15 | 120.1° | 117.5° |
| CAL | CAM | H16 | 120.2° | 117.6° |
| CAU | CAK | NAY | 103.1° | 106.1° |
| CAU | CAK | H11 | 128.5° | 127.0° |
| NAP | NAY | CAK | 108.7° | 108.3° |
| NAP | NAY | CAN | 118.0° | 125.8° |
| CAK | NAY | CAN | 133.3° | 125.9° |
| NAY | CAK | H11 | 128.5° | 126.9° |
| NAY | CAN | CAS | 111.3° | 109.5° |
| NAY | CAN | H9 | 109.0° | 109.4° |
| NAY | CAN | H10 | 109.0° | 109.4° |
| CAI | CAH | CAS | 119.0° | 120.2° |
| CAH | CAI | CAV | 122.3° | 120.1° |
| CAH | CAI | H7 | 118.9° | 120.0° |
| CAI | CAH | H8 | 120.5° | 120.0° |
| CAH | CAS | CAN | 119.8° | 120.0° |
| CAH | CAS | CAJ | 118.6° | 120.1° |
| CAS | CAH | H8 | 120.5° | 119.9° |
| CAN | CAS | CAJ | 121.4° | 119.9° |
| CAS | CAN | H9 | 109.0° | 109.5° |
| CAS | CAN | H10 | 109.0° | 109.4° |
| CAI | CAV | OAQ | 120.6° | 120.1° |
| CAI | CAV | CAR | 119.4° | 119.8° |
| CAV | CAI | H7 | 118.8° | 119.9° |
| CAS | CAJ | CAR | 123.0° | 120.0° |
| CAS | CAJ | H5 | 118.5° | 120.0° |
| OAQ | CAV | CAR | 119.9° | 120.1° |
| CAV | OAQ | CAW | 115.8° | 118.1° |
| CAV | CAR | CAJ | 117.5° | 119.9° |
| CAV | CAR | OAB | 119.9° | 120.1° |
| CAE | CAG | CAW | 116.5° | 120.1° |
| CAG | CAE | CAD | 125.9° | 120.3° |
| CAG | CAE | H3 | 117.1° | 119.8° |
| CAE | CAG | H4 | 121.8° | 120.0° |
| CAG | CAW | OAQ | 124.5° | 120.1° |
| CAG | CAW | CAT | 119.1° | 119.6° |
| CAW | CAG | H4 | 121.7° | 119.9° |
| CAJ | CAR | OAB | 122.5° | 120.1° |
| CAR | CAJ | H5 | 118.5° | 120.0° |
| CAE | CAD | CAF | 115.8° | 120.3° |
| CAE | CAD | H2 | 122.1° | 119.8° |
| CAD | CAE | H3 | 117.1° | 119.8° |
| OAQ | CAW | CAT | 116.4° | 120.2° |
| CAW | CAT | CAF | 122.2° | 119.7° |
| CAW | CAT | CAC | 120.5° | 120.1° |
| CAR | OAB | H6 | 109.5° | 114.0° |
| CAD | CAF | CAT | 120.3° | 119.9° |
| CAD | CAF | H1 | 119.8° | 120.0° |
| CAF | CAD | H2 | 122.1° | 119.9° |
| CAF | CAT | CAC | 117.3° | 120.2° |
| CAT | CAF | H1 | 119.8° | 120.1° |
| CAT | CAC | NAA | 179.7° | 179.9° |
| H9 | CAN | H10 | 109.5° | 109.5° |
| H13 | CAL | H14 | 109.5° | 115.6° |
| H15 | CAM | H16 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAO | CAU | CAX | CAM | 139.3° | 95.0° |
| NAO | CAU | CAX | CAK | 178.3° | 179.5° |
| NAO | CAU | CAX | CAL | 151.2° | 163.6° |
| CAU | NAO | NAP | NAY | 2.1° | 0.3° |
| NAO | CAU | CAK | NAY | 0.7° | 0.4° |
| NAO | CAU | CAK | H11 | 179.2° | 179.6° |
| NAO | CAU | CAX | H12 | 0.9° | 50.7° |
| NAP | NAO | CAU | CAX | 176.9° | 180.0° |
| NAP | NAO | CAU | CAK | 1.7° | 0.4° |
| NAO | NAP | NAY | CAK | 1.7° | 0.1° |
| NAO | NAP | NAY | CAN | 177.1° | 179.8° |
| CAM | CAX | CAU | CAL | 69.5° | 68.6° |
| CAM | CAX | CAU | H12 | 140.3° | 145.7° |
| CAM | CAX | CAL | H12 | 106.3° | 107.5° |
| CAX | CAM | CAL | H15 | 109.2° | 107.5° |
| CAX | CAM | CAL | H16 | 109.3° | 107.5° |
| CAM | CAX | CAU | CAK | 42.3° | 85.5° |
| CAM | CAX | CAL | H13 | 109.6° | 107.4° |
| CAM | CAX | CAL | H14 | 109.6° | 107.5° |
| CAX | CAM | H15 | H16 | 145.2° | 145.6° |
| CAU | CAX | CAL | H12 | 150.1° | 145.1° |
| CAX | CAU | CAK | NAY | 177.7° | 180.0° |
| CAX | CAU | CAK | H11 | 2.3° | 0.0° |
| CAU | CAX | CAL | H13 | 6.0° | 0.0° |
| CAU | CAX | CAL | H14 | 146.8° | 145.1° |
| CAU | CAX | CAM | H15 | 137.9° | 145.0° |
| CAU | CAX | CAM | H16 | 3.7° | 0.0° |
| CAL | CAX | CAU | CAK | 27.1° | 16.9° |
| CAX | CAL | H13 | H14 | 144.5° | 145.8° |
| CAM | CAL | H13 | H14 | 144.5° | 145.6° |
| CAL | CAM | H15 | H16 | 145.2° | 145.8° |
| CAU | CAK | NAY | NAP | 0.5° | 0.2° |
| CAU | CAK | NAY | H11 | 180.0° | 180.0° |
| CAU | CAK | NAY | CAN | 177.9° | 180.0° |
| CAK | CAU | CAX | H12 | 177.4° | 128.8° |
| NAP | NAY | CAK | CAN | 178.4° | 179.8° |
| NAP | NAY | CAN | CAS | 112.8° | 55.2° |
| NAP | NAY | CAN | H9 | 7.5° | 175.3° |
| NAP | NAY | CAN | H10 | 127.0° | 64.7° |
| NAP | NAY | CAK | H11 | 179.5° | 179.7° |
| CAK | NAY | CAN | CAS | 65.5° | 125.0° |
| CAK | NAY | CAN | H9 | 174.2° | 4.9° |
| CAK | NAY | CAN | H10 | 54.7° | 115.1° |
| NAY | CAN | CAS | CAH | 77.7° | 90.0° |
| NAY | CAN | CAS | H9 | 120.3° | 120.0° |
| NAY | CAN | CAS | H10 | 120.3° | 119.9° |
| NAY | CAN | CAS | CAJ | 106.6° | 90.4° |
| NAY | CAN | H9 | H10 | 119.2° | 119.9° |
| CAN | NAY | CAK | H11 | 2.0° | 0.1° |
| CAI | CAH | CAS | H8 | 180.0° | 179.9° |
| CAI | CAH | CAS | CAN | 179.3° | 179.9° |
| CAH | CAI | CAV | H7 | 180.0° | 180.0° |
| CAI | CAH | CAS | CAJ | 3.5° | 0.3° |
| CAH | CAI | CAV | OAQ | 178.5° | 180.0° |
| CAH | CAI | CAV | CAR | 2.0° | 0.3° |
| CAH | CAS | CAN | CAJ | 175.7° | 179.7° |
| CAS | CAH | CAI | CAV | 4.2° | 0.0° |
| CAH | CAS | CAJ | CAR | 0.8° | 0.3° |
| CAH | CAS | CAJ | H5 | 179.2° | 179.7° |
| CAS | CAH | CAI | H7 | 175.8° | 180.0° |
| CAH | CAS | CAN | H9 | 42.6° | 150.0° |
| CAH | CAS | CAN | H10 | 162.0° | 30.0° |
| CAN | CAS | CAJ | CAR | 176.6° | 180.0° |
| CAN | CAS | CAJ | H5 | 3.4° | 0.1° |
| CAN | CAS | CAH | H8 | 0.7° | 0.0° |
| CAS | CAN | H9 | H10 | 119.2° | 120.0° |
| CAI | CAV | OAQ | CAR | 179.5° | 179.8° |
| CAI | CAV | CAR | CAJ | 0.8° | 0.3° |
| CAI | CAV | OAQ | CAW | 110.7° | 94.3° |
| CAI | CAV | CAR | OAB | 176.5° | 179.8° |
| CAV | CAI | CAH | H8 | 175.8° | 180.0° |
| CAS | CAJ | CAR | CAV | 1.3° | 0.0° |
| CAS | CAJ | CAR | H5 | 180.0° | 179.9° |
| CAS | CAJ | CAR | OAB | 177.0° | 179.9° |
| CAJ | CAS | CAH | H8 | 176.5° | 179.7° |
| CAJ | CAS | CAN | H9 | 133.1° | 29.6° |
| CAJ | CAS | CAN | H10 | 13.6° | 149.7° |
| CAV | OAQ | CAW | CAG | 15.8° | 5.2° |
| OAQ | CAV | CAR | CAJ | 178.7° | 180.0° |
| CAV | OAQ | CAW | CAT | 167.1° | 175.2° |
| OAQ | CAV | CAR | OAB | 3.0° | 0.0° |
| OAQ | CAV | CAI | H7 | 1.5° | 0.0° |
| CAV | CAR | CAJ | OAB | 175.6° | 180.0° |
| CAR | CAV | OAQ | CAW | 68.8° | 85.9° |
| CAV | CAR | CAJ | H5 | 178.7° | 180.0° |
| CAV | CAR | OAB | H6 | 180.0° | 89.9° |
| CAR | CAV | CAI | H7 | 178.1° | 179.7° |
| CAE | CAG | CAW | H4 | 180.0° | 179.8° |
| CAG | CAE | CAD | H3 | 180.0° | 180.0° |
| CAE | CAG | CAW | OAQ | 178.5° | 180.0° |
| CAE | CAG | CAW | CAT | 4.5° | 0.4° |
| CAG | CAE | CAD | CAF | 4.0° | 0.1° |
| CAG | CAE | CAD | H2 | 176.0° | 180.0° |
| CAW | CAG | CAE | CAD | 5.9° | 0.2° |
| CAG | CAW | OAQ | CAT | 177.1° | 179.6° |
| CAG | CAW | CAT | CAF | 1.8° | 0.4° |
| CAG | CAW | CAT | CAC | 177.1° | 179.8° |
| CAW | CAG | CAE | H3 | 174.1° | 179.8° |
| CAJ | CAR | OAB | H6 | 4.5° | 90.1° |
| CAE | CAD | CAF | H2 | 180.0° | 180.0° |
| CAE | CAD | CAF | CAT | 0.8° | 0.1° |
| CAE | CAD | CAF | H1 | 179.3° | 179.9° |
| CAD | CAE | CAG | H4 | 174.1° | 180.0° |
| OAQ | CAW | CAT | CAF | 179.0° | 180.0° |
| OAQ | CAW | CAT | CAC | 0.1° | 0.2° |
| OAQ | CAW | CAG | H4 | 1.5° | 0.2° |
| CAW | CAT | CAF | CAD | 0.2° | 0.2° |
| CAW | CAT | CAF | CAC | 178.9° | 179.8° |
| CAW | CAT | CAC | NAA | 146.9° | 118.8° |
| CAW | CAT | CAF | H1 | 179.8° | 179.8° |
| CAT | CAW | CAG | H4 | 175.5° | 179.8° |
| OAB | CAR | CAJ | H5 | 3.0° | 0.0° |
| CAD | CAF | CAT | H1 | 180.0° | 180.0° |
| CAD | CAF | CAT | CAC | 179.1° | 180.0° |
| CAF | CAD | CAE | H3 | 176.0° | 180.0° |
| CAF | CAT | CAC | NAA | 32.1° | 61.0° |
| CAT | CAF | CAD | H2 | 179.2° | 180.0° |
| CAC | CAT | CAF | H1 | 0.9° | 0.0° |
| H1 | CAF | CAD | H2 | 0.7° | 0.0° |
| H2 | CAD | CAE | H3 | 4.0° | 0.0° |
| H3 | CAE | CAG | H4 | 5.9° | 0.0° |
| H7 | CAI | CAH | H8 | 4.2° | 0.0° |
| H12 | CAX | CAL | H13 | 144.1° | 145.1° |
| H12 | CAX | CAL | H14 | 3.3° | 0.0° |
| H12 | CAX | CAM | H15 | 2.3° | 0.0° |
| H12 | CAX | CAM | H16 | 143.9° | 145.0° |
| H13 | CAL | CAM | H15 | 141.2° | 145.0° |
| H13 | CAL | CAM | H16 | 0.3° | 0.0° |
| H14 | CAL | CAM | H15 | 0.4° | 0.1° |
| H14 | CAL | CAM | H16 | 141.1° | 145.0° |
