1VA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAL | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAL | CAY | doub | 1.39Å | 1.37Å | Aromatic |
| CAK | CAX | doub | 1.40Å | 1.39Å | Aromatic |
| CAY | CAX | sing | 1.41Å | 1.40Å | Aromatic |
| CAY | CAW | sing | 1.47Å | 1.39Å | |
| OAB | CAW | doub | 1.22Å | 1.26Å | |
| CAX | NAQ | sing | 1.36Å | 1.32Å | |
| CAW | NAS | sing | 1.35Å | 1.39Å | |
| NAQ | CAV | doub | 1.30Å | 1.35Å | |
| NAS | CAV | sing | 1.36Å | 1.42Å | |
| CAV | CAO | sing | 1.51Å | 1.43Å | |
| CAN | CAO | sing | 1.53Å | 1.50Å | |
| CAN | CAT | sing | 1.51Å | 1.56Å | |
| OAC | CAM | sing | 1.43Å | 1.48Å | |
| NAR | CAT | sing | 1.35Å | 1.37Å | |
| NAR | CAZ | sing | 1.46Å | 1.51Å | |
| CAM | CAZ | sing | 1.53Å | 1.53Å | |
| CAT | OAA | doub | 1.21Å | 1.23Å | |
| CAZ | CAP | sing | 1.53Å | 1.54Å | |
| CAP | CAU | sing | 1.51Å | 1.41Å | |
| CAI | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAP | H7 | sing | 1.09Å | 1.10Å | |
| CAZ | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| OAC | H11 | sing | 0.97Å | 0.95Å | |
| NAR | H12 | sing | 0.97Å | 1.00Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAO | H16 | sing | 1.09Å | 1.10Å | |
| CAK | H17 | sing | 1.08Å | 1.08Å | |
| CAG | H18 | sing | 1.08Å | 1.08Å | |
| CAH | H19 | sing | 1.08Å | 1.08Å | |
| CAL | H20 | sing | 1.08Å | 1.08Å | |
| NAS | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAH | CAL | 121.2° | 120.6° |
| CAH | CAG | CAK | 118.1° | 120.8° |
| CAH | CAG | H18 | 120.9° | 119.6° |
| CAG | CAH | H19 | 119.4° | 119.7° |
| CAH | CAL | CAY | 120.8° | 119.5° |
| CAL | CAH | H19 | 119.4° | 119.7° |
| CAH | CAL | H20 | 119.6° | 120.2° |
| CAG | CAK | CAX | 120.2° | 119.7° |
| CAG | CAK | H17 | 119.9° | 120.2° |
| CAK | CAG | H18 | 120.9° | 119.6° |
| CAL | CAY | CAX | 117.6° | 120.1° |
| CAL | CAY | CAW | 121.8° | 121.9° |
| CAY | CAL | H20 | 119.6° | 120.3° |
| CAK | CAX | CAY | 121.8° | 119.4° |
| CAK | CAX | NAQ | 117.0° | 121.6° |
| CAX | CAK | H17 | 119.9° | 120.2° |
| CAX | CAY | CAW | 120.4° | 118.0° |
| CAY | CAX | NAQ | 120.9° | 119.0° |
| CAY | CAW | OAB | 122.7° | 121.3° |
| CAY | CAW | NAS | 116.3° | 117.4° |
| OAB | CAW | NAS | 121.0° | 121.3° |
| CAX | NAQ | CAV | 122.5° | 121.6° |
| CAW | NAS | CAV | 122.2° | 120.6° |
| CAW | NAS | H21 | 118.9° | 119.7° |
| NAQ | CAV | NAS | 117.5° | 123.4° |
| NAQ | CAV | CAO | 116.6° | 118.3° |
| NAS | CAV | CAO | 125.9° | 118.3° |
| CAV | NAS | H21 | 118.9° | 119.7° |
| CAV | CAO | CAN | 116.7° | 109.5° |
| CAV | CAO | H15 | 107.6° | 109.5° |
| CAV | CAO | H16 | 107.6° | 109.5° |
| CAO | CAN | CAT | 110.1° | 109.5° |
| CAO | CAN | H13 | 109.4° | 109.5° |
| CAO | CAN | H14 | 109.3° | 109.5° |
| CAN | CAO | H15 | 107.6° | 109.4° |
| CAN | CAO | H16 | 107.6° | 109.4° |
| CAN | CAT | NAR | 118.2° | 120.0° |
| CAN | CAT | OAA | 119.5° | 120.0° |
| CAT | CAN | H13 | 109.3° | 109.5° |
| CAT | CAN | H14 | 109.3° | 109.4° |
| OAC | CAM | CAZ | 107.3° | 109.5° |
| OAC | CAM | H9 | 110.0° | 109.5° |
| OAC | CAM | H10 | 110.0° | 109.5° |
| CAM | OAC | H11 | 109.5° | 114.0° |
| CAT | NAR | CAZ | 121.6° | 120.0° |
| NAR | CAT | OAA | 122.0° | 120.0° |
| CAT | NAR | H12 | 119.2° | 120.0° |
| NAR | CAZ | CAM | 110.8° | 109.5° |
| NAR | CAZ | CAP | 112.9° | 109.5° |
| NAR | CAZ | H8 | 108.1° | 109.5° |
| CAZ | NAR | H12 | 119.2° | 120.0° |
| CAM | CAZ | CAP | 109.2° | 109.5° |
| CAM | CAZ | H8 | 107.9° | 109.4° |
| CAZ | CAM | H9 | 110.1° | 109.5° |
| CAZ | CAM | H10 | 110.0° | 109.5° |
| CAZ | CAP | CAU | 109.4° | 109.4° |
| CAZ | CAP | H6 | 109.5° | 109.5° |
| CAZ | CAP | H7 | 109.5° | 109.5° |
| CAP | CAZ | H8 | 107.8° | 109.5° |
| CAP | CAU | CAI | 120.6° | 120.0° |
| CAP | CAU | CAJ | 120.8° | 120.0° |
| CAU | CAP | H6 | 109.5° | 109.4° |
| CAU | CAP | H7 | 109.5° | 109.5° |
| CAU | CAI | CAE | 119.4° | 120.0° |
| CAI | CAU | CAJ | 118.6° | 120.0° |
| CAU | CAI | H1 | 120.3° | 120.0° |
| CAI | CAE | CAD | 121.4° | 120.0° |
| CAE | CAI | H1 | 120.3° | 120.0° |
| CAI | CAE | H2 | 119.3° | 120.0° |
| CAU | CAJ | CAF | 122.1° | 120.0° |
| CAU | CAJ | H5 | 119.0° | 120.0° |
| CAE | CAD | CAF | 118.7° | 120.0° |
| CAD | CAE | H2 | 119.3° | 120.0° |
| CAE | CAD | H3 | 120.6° | 120.0° |
| CAJ | CAF | CAD | 119.7° | 120.0° |
| CAJ | CAF | H4 | 120.1° | 120.0° |
| CAF | CAJ | H5 | 119.0° | 120.0° |
| CAF | CAD | H3 | 120.7° | 120.0° |
| CAD | CAF | H4 | 120.1° | 120.0° |
| H6 | CAP | H7 | 109.5° | 109.5° |
| H9 | CAM | H10 | 109.5° | 109.5° |
| H13 | CAN | H14 | 109.5° | 109.4° |
| H15 | CAO | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAH | CAL | H19 | 180.0° | 179.9° |
| CAH | CAG | CAK | H18 | 180.0° | 179.9° |
| CAG | CAH | CAL | CAY | 2.6° | 0.1° |
| CAH | CAG | CAK | CAX | 1.4° | 0.0° |
| CAH | CAG | CAK | H17 | 178.7° | 179.9° |
| CAG | CAH | CAL | H20 | 177.4° | 179.9° |
| CAL | CAH | CAG | CAK | 2.8° | 0.1° |
| CAH | CAL | CAY | H20 | 180.0° | 180.0° |
| CAH | CAL | CAY | CAX | 1.9° | 0.1° |
| CAH | CAL | CAY | CAW | 178.2° | 179.9° |
| CAL | CAH | CAG | H18 | 177.1° | 180.0° |
| CAG | CAK | CAX | H17 | 180.0° | 180.0° |
| CAG | CAK | CAX | CAY | 6.0° | 0.0° |
| CAG | CAK | CAX | NAQ | 179.7° | 180.0° |
| CAK | CAG | CAH | H19 | 177.1° | 180.0° |
| CAL | CAY | CAX | CAK | 6.2° | 0.0° |
| CAL | CAY | CAX | CAW | 176.4° | 180.0° |
| CAL | CAY | CAW | OAB | 3.0° | 0.0° |
| CAL | CAY | CAX | NAQ | 179.6° | 180.0° |
| CAL | CAY | CAW | NAS | 179.1° | 179.7° |
| CAY | CAL | CAH | H19 | 177.4° | 180.0° |
| CAK | CAX | CAY | NAQ | 173.4° | 180.0° |
| CAK | CAX | CAY | CAW | 177.4° | 180.0° |
| CAK | CAX | NAQ | CAV | 176.9° | 180.0° |
| CAX | CAK | CAG | H18 | 178.7° | 180.0° |
| CAX | CAY | CAW | OAB | 179.2° | 180.0° |
| CAX | CAY | CAW | NAS | 2.9° | 0.2° |
| CAY | CAX | NAQ | CAV | 3.2° | 0.0° |
| CAY | CAX | CAK | H17 | 174.0° | 180.0° |
| CAX | CAY | CAL | H20 | 178.1° | 180.0° |
| CAY | CAW | OAB | NAS | 177.8° | 179.7° |
| CAW | CAY | CAX | NAQ | 4.0° | 0.0° |
| CAY | CAW | NAS | CAV | 1.0° | 0.5° |
| CAW | CAY | CAL | H20 | 1.8° | 0.0° |
| CAY | CAW | NAS | H21 | 179.0° | 180.0° |
| OAB | CAW | NAS | CAV | 179.0° | 179.7° |
| OAB | CAW | NAS | H21 | 1.0° | 0.2° |
| CAX | NAQ | CAV | NAS | 1.3° | 0.3° |
| CAX | NAQ | CAV | CAO | 179.2° | 180.0° |
| NAQ | CAX | CAK | H17 | 0.4° | 0.0° |
| CAW | NAS | CAV | NAQ | 0.2° | 0.6° |
| CAW | NAS | CAV | H21 | 180.0° | 179.5° |
| CAW | NAS | CAV | CAO | 177.9° | 179.7° |
| NAQ | CAV | NAS | CAO | 177.8° | 179.7° |
| NAQ | CAV | CAO | CAN | 131.6° | 0.0° |
| NAQ | CAV | CAO | H15 | 107.4° | 120.0° |
| NAQ | CAV | CAO | H16 | 10.6° | 120.0° |
| NAQ | CAV | NAS | H21 | 179.8° | 179.9° |
| NAS | CAV | CAO | CAN | 50.6° | 179.7° |
| NAS | CAV | CAO | H15 | 70.4° | 59.7° |
| NAS | CAV | CAO | H16 | 171.6° | 60.3° |
| CAV | CAO | CAN | H15 | 121.0° | 120.0° |
| CAV | CAO | CAN | H16 | 121.0° | 120.0° |
| CAV | CAO | CAN | CAT | 174.1° | 180.0° |
| CAV | CAO | CAN | H13 | 65.8° | 60.0° |
| CAV | CAO | CAN | H14 | 54.1° | 60.0° |
| CAV | CAO | H15 | H16 | 116.7° | 120.0° |
| CAO | CAV | NAS | H21 | 2.1° | 0.2° |
| CAO | CAN | CAT | H13 | 120.1° | 120.1° |
| CAO | CAN | CAT | H14 | 120.1° | 120.0° |
| CAO | CAN | CAT | NAR | 98.4° | 180.0° |
| CAO | CAN | CAT | OAA | 88.5° | 0.0° |
| CAO | CAN | H13 | H14 | 119.8° | 120.0° |
| CAN | CAO | H15 | H16 | 116.7° | 120.0° |
| CAN | CAT | NAR | OAA | 172.9° | 180.0° |
| CAN | CAT | NAR | CAZ | 175.7° | 180.0° |
| CAN | CAT | NAR | H12 | 4.3° | 0.0° |
| CAT | CAN | H13 | H14 | 119.7° | 119.9° |
| CAT | CAN | CAO | H15 | 53.1° | 60.0° |
| CAT | CAN | CAO | H16 | 64.8° | 60.0° |
| OAC | CAM | CAZ | NAR | 58.3° | 65.0° |
| OAC | CAM | CAZ | H9 | 119.6° | 120.0° |
| OAC | CAM | CAZ | H10 | 119.7° | 120.0° |
| OAC | CAM | CAZ | CAP | 176.7° | 55.0° |
| OAC | CAM | CAZ | H8 | 59.8° | 175.0° |
| OAC | CAM | H9 | H10 | 121.0° | 120.0° |
| CAT | NAR | CAZ | H12 | 180.0° | 180.0° |
| CAT | NAR | CAZ | CAM | 121.7° | 85.0° |
| CAT | NAR | CAZ | CAP | 115.4° | 155.0° |
| CAT | NAR | CAZ | H8 | 3.7° | 35.0° |
| NAR | CAT | CAN | H13 | 21.7° | 60.0° |
| NAR | CAT | CAN | H14 | 141.5° | 60.0° |
| NAR | CAZ | CAM | CAP | 125.0° | 120.0° |
| NAR | CAZ | CAM | H8 | 118.1° | 120.0° |
| CAZ | NAR | CAT | OAA | 2.8° | 0.0° |
| NAR | CAZ | CAP | H8 | 119.3° | 120.1° |
| NAR | CAZ | CAP | CAU | 60.0° | 65.0° |
| NAR | CAZ | CAP | H6 | 59.9° | 175.1° |
| NAR | CAZ | CAP | H7 | 180.0° | 55.0° |
| NAR | CAZ | CAM | H9 | 61.3° | 55.0° |
| NAR | CAZ | CAM | H10 | 178.0° | 175.0° |
| CAM | CAZ | CAP | H8 | 117.0° | 120.0° |
| CAM | CAZ | CAP | CAU | 176.2° | 175.0° |
| CAM | CAZ | CAP | H6 | 63.8° | 55.1° |
| CAM | CAZ | CAP | H7 | 56.3° | 65.0° |
| CAZ | CAM | H9 | H10 | 121.0° | 120.0° |
| CAZ | CAM | OAC | H11 | 180.0° | 179.9° |
| CAM | CAZ | NAR | H12 | 58.2° | 95.0° |
| OAA | CAT | NAR | H12 | 177.2° | 180.0° |
| OAA | CAT | CAN | H13 | 151.4° | 120.1° |
| OAA | CAT | CAN | H14 | 31.6° | 120.0° |
| CAZ | CAP | CAU | H6 | 120.0° | 119.9° |
| CAZ | CAP | CAU | H7 | 120.0° | 120.0° |
| CAZ | CAP | CAU | CAI | 109.2° | 90.0° |
| CAZ | CAP | CAU | CAJ | 70.8° | 90.0° |
| CAZ | CAP | H6 | H7 | 120.0° | 120.1° |
| CAP | CAZ | CAM | H9 | 63.6° | 175.0° |
| CAP | CAZ | CAM | H10 | 57.0° | 65.0° |
| CAP | CAZ | NAR | H12 | 64.6° | 25.0° |
| CAP | CAU | CAI | CAJ | 180.0° | 180.0° |
| CAP | CAU | CAI | CAE | 179.7° | 180.0° |
| CAP | CAU | CAJ | CAF | 179.1° | 180.0° |
| CAP | CAU | CAI | H1 | 0.3° | 0.3° |
| CAP | CAU | CAJ | H5 | 0.9° | 0.1° |
| CAU | CAP | H6 | H7 | 120.1° | 120.0° |
| CAU | CAP | CAZ | H8 | 59.3° | 55.0° |
| CAU | CAI | CAE | H1 | 180.0° | 179.8° |
| CAU | CAI | CAE | CAD | 1.3° | 0.0° |
| CAI | CAU | CAJ | CAF | 0.9° | 0.0° |
| CAU | CAI | CAE | H2 | 178.7° | 179.9° |
| CAI | CAU | CAJ | H5 | 179.1° | 179.9° |
| CAI | CAU | CAP | H6 | 10.7° | 150.0° |
| CAI | CAU | CAP | H7 | 130.8° | 30.0° |
| CAE | CAI | CAU | CAJ | 0.2° | 0.0° |
| CAI | CAE | CAD | H2 | 180.0° | 179.9° |
| CAI | CAE | CAD | CAF | 1.2° | 0.1° |
| CAI | CAE | CAD | H3 | 178.7° | 180.0° |
| CAU | CAJ | CAF | H5 | 180.0° | 180.0° |
| CAU | CAJ | CAF | CAD | 1.0° | 0.0° |
| CAJ | CAU | CAI | H1 | 179.7° | 179.7° |
| CAU | CAJ | CAF | H4 | 179.1° | 180.0° |
| CAJ | CAU | CAP | H6 | 169.3° | 30.0° |
| CAJ | CAU | CAP | H7 | 49.2° | 150.0° |
| CAE | CAD | CAF | CAJ | 0.1° | 0.1° |
| CAE | CAD | CAF | H3 | 180.0° | 179.9° |
| CAD | CAE | CAI | H1 | 178.7° | 179.8° |
| CAE | CAD | CAF | H4 | 179.9° | 180.0° |
| CAJ | CAF | CAD | H4 | 180.0° | 180.0° |
| CAJ | CAF | CAD | H3 | 179.9° | 180.0° |
| CAF | CAD | CAE | H2 | 178.8° | 180.0° |
| CAD | CAF | CAJ | H5 | 179.0° | 180.0° |
| H1 | CAI | CAE | H2 | 1.3° | 0.3° |
| H2 | CAE | CAD | H3 | 1.3° | 0.1° |
| H3 | CAD | CAF | H4 | 0.2° | 0.0° |
| H4 | CAF | CAJ | H5 | 1.0° | 0.1° |
| H6 | CAP | CAZ | H8 | 179.2° | 64.9° |
| H7 | CAP | CAZ | H8 | 60.7° | 175.0° |
| H8 | CAZ | CAM | H9 | 179.5° | 65.0° |
| H8 | CAZ | CAM | H10 | 59.8° | 55.0° |
| H8 | CAZ | NAR | H12 | 176.3° | 145.1° |
| H9 | CAM | OAC | H11 | 60.3° | 60.0° |
| H10 | CAM | OAC | H11 | 60.3° | 59.9° |
| H13 | CAN | CAO | H15 | 173.2° | 180.0° |
| H13 | CAN | CAO | H16 | 55.2° | 60.1° |
| H14 | CAN | CAO | H15 | 67.0° | 60.0° |
| H14 | CAN | CAO | H16 | 175.1° | 180.0° |
| H17 | CAK | CAG | H18 | 1.3° | 0.0° |
| H18 | CAG | CAH | H19 | 2.9° | 0.1° |
| H19 | CAH | CAL | H20 | 2.6° | 0.0° |
