1V9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAL | doub | 1.38Å | 1.42Å | Aromatic |
| CAH | CAG | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | CAX | sing | 1.39Å | 1.37Å | Aromatic |
| CAG | CAK | doub | 1.38Å | 1.41Å | Aromatic |
| CAX | CAV | sing | 1.47Å | 1.42Å | |
| CAX | CAW | doub | 1.41Å | 1.40Å | Aromatic |
| OAC | CAV | doub | 1.22Å | 1.26Å | |
| CAK | CAW | sing | 1.40Å | 1.38Å | Aromatic |
| CAV | NAR | sing | 1.35Å | 1.40Å | |
| CAW | NAP | sing | 1.36Å | 1.34Å | |
| CAE | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| NAP | CAU | doub | 1.30Å | 1.34Å | |
| NAR | CAU | sing | 1.36Å | 1.40Å | |
| CAI | CAT | doub | 1.38Å | 1.41Å | Aromatic |
| CAN | CAO | sing | 1.53Å | 1.54Å | |
| CAN | CAS | sing | 1.51Å | 1.53Å | |
| CAU | CAO | sing | 1.51Å | 1.41Å | |
| NAQ | CAS | sing | 1.35Å | 1.36Å | |
| NAQ | CAY | sing | 1.47Å | 1.51Å | |
| CAF | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
| CAS | OAB | doub | 1.21Å | 1.23Å | |
| CAT | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAY | sing | 1.51Å | 1.40Å | |
| CAY | CAM | sing | 1.53Å | 1.51Å | |
| CAM | CAA | sing | 1.53Å | 1.53Å | |
| 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 | |
| CAY | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å | |
| NAQ | 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 | |
| NAR | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAH | CAG | 120.3° | 120.6° |
| CAH | CAL | CAX | 120.6° | 119.5° |
| CAL | CAH | H19 | 119.9° | 119.7° |
| CAH | CAL | H20 | 119.7° | 120.2° |
| CAH | CAG | CAK | 118.7° | 120.8° |
| CAH | CAG | H18 | 120.6° | 119.6° |
| CAG | CAH | H19 | 119.9° | 119.7° |
| CAL | CAX | CAV | 121.1° | 121.9° |
| CAL | CAX | CAW | 118.9° | 120.1° |
| CAX | CAL | H20 | 119.7° | 120.3° |
| CAG | CAK | CAW | 119.8° | 119.7° |
| CAG | CAK | H17 | 120.1° | 120.2° |
| CAK | CAG | H18 | 120.6° | 119.6° |
| CAV | CAX | CAW | 120.0° | 118.0° |
| CAX | CAV | OAC | 124.1° | 121.3° |
| CAX | CAV | NAR | 115.6° | 117.4° |
| CAX | CAW | CAK | 121.6° | 119.3° |
| CAX | CAW | NAP | 121.2° | 119.0° |
| OAC | CAV | NAR | 120.3° | 121.2° |
| CAK | CAW | NAP | 117.1° | 121.6° |
| CAW | CAK | H17 | 120.1° | 120.1° |
| CAV | NAR | CAU | 122.2° | 120.6° |
| CAV | NAR | H21 | 118.9° | 119.7° |
| CAW | NAP | CAU | 121.3° | 121.6° |
| CAD | CAE | CAI | 120.0° | 120.0° |
| CAE | CAD | CAF | 118.1° | 120.0° |
| CAD | CAE | H2 | 120.0° | 120.0° |
| CAE | CAD | H3 | 120.9° | 120.0° |
| CAE | CAI | CAT | 120.8° | 120.0° |
| CAE | CAI | H1 | 119.6° | 120.0° |
| CAI | CAE | H2 | 120.0° | 120.0° |
| CAD | CAF | CAJ | 122.5° | 120.0° |
| CAF | CAD | H3 | 120.9° | 120.0° |
| CAD | CAF | H4 | 118.7° | 120.0° |
| NAP | CAU | NAR | 119.7° | 123.3° |
| NAP | CAU | CAO | 119.4° | 118.3° |
| NAR | CAU | CAO | 120.9° | 118.4° |
| CAU | NAR | H21 | 118.9° | 119.6° |
| CAI | CAT | CAJ | 118.7° | 120.0° |
| CAI | CAT | CAY | 122.6° | 120.0° |
| CAT | CAI | H1 | 119.6° | 119.9° |
| CAO | CAN | CAS | 105.9° | 109.5° |
| CAN | CAO | CAU | 113.0° | 109.5° |
| CAO | CAN | H13 | 110.4° | 109.4° |
| CAO | CAN | H14 | 110.3° | 109.5° |
| CAN | CAO | H15 | 108.6° | 109.5° |
| CAN | CAO | H16 | 108.6° | 109.5° |
| CAN | CAS | NAQ | 117.6° | 120.0° |
| CAN | CAS | OAB | 118.9° | 120.0° |
| CAS | CAN | H13 | 110.4° | 109.5° |
| CAS | CAN | H14 | 110.4° | 109.5° |
| CAU | CAO | H15 | 108.6° | 109.5° |
| CAU | CAO | H16 | 108.6° | 109.5° |
| CAS | NAQ | CAY | 121.1° | 120.0° |
| NAQ | CAS | OAB | 123.5° | 120.0° |
| CAS | NAQ | H12 | 119.5° | 120.0° |
| NAQ | CAY | CAT | 111.7° | 109.5° |
| NAQ | CAY | CAM | 114.1° | 109.4° |
| NAQ | CAY | H6 | 107.7° | 109.4° |
| CAY | NAQ | H12 | 119.4° | 120.0° |
| CAF | CAJ | CAT | 119.9° | 119.9° |
| CAJ | CAF | H4 | 118.8° | 119.9° |
| CAF | CAJ | H5 | 120.1° | 120.0° |
| CAJ | CAT | CAY | 118.7° | 120.0° |
| CAT | CAJ | H5 | 120.0° | 120.1° |
| CAT | CAY | CAM | 106.6° | 109.5° |
| CAT | CAY | H6 | 109.0° | 109.5° |
| CAY | CAM | CAA | 105.0° | 109.5° |
| CAM | CAY | H6 | 107.6° | 109.5° |
| CAY | CAM | H7 | 110.6° | 109.5° |
| CAY | CAM | H8 | 110.6° | 109.4° |
| CAA | CAM | H7 | 110.6° | 109.5° |
| CAA | CAM | H8 | 110.6° | 109.5° |
| CAM | CAA | H9 | 109.5° | 109.5° |
| CAM | CAA | H10 | 109.5° | 109.5° |
| CAM | CAA | H11 | 109.5° | 109.5° |
| H7 | CAM | H8 | 109.5° | 109.4° |
| H9 | CAA | H10 | 109.4° | 109.5° |
| H9 | CAA | H11 | 109.5° | 109.5° |
| H10 | CAA | H11 | 109.5° | 109.4° |
| H13 | CAN | H14 | 109.5° | 109.5° |
| H15 | CAO | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAH | CAG | H19 | 180.0° | 179.9° |
| CAH | CAL | CAX | H20 | 180.0° | 180.0° |
| CAL | CAH | CAG | CAK | 1.2° | 0.1° |
| CAH | CAL | CAX | CAV | 177.6° | 180.0° |
| CAH | CAL | CAX | CAW | 2.8° | 0.1° |
| CAL | CAH | CAG | H18 | 178.8° | 179.9° |
| CAG | CAH | CAL | CAX | 1.8° | 0.1° |
| CAH | CAG | CAK | H18 | 180.0° | 180.0° |
| CAH | CAG | CAK | CAW | 1.8° | 0.0° |
| CAH | CAG | CAK | H17 | 178.2° | 180.0° |
| CAG | CAH | CAL | H20 | 178.2° | 180.0° |
| CAL | CAX | CAV | CAW | 179.6° | 179.9° |
| CAL | CAX | CAV | OAC | 0.3° | 0.0° |
| CAL | CAX | CAW | CAK | 3.4° | 0.0° |
| CAL | CAX | CAV | NAR | 179.7° | 179.8° |
| CAL | CAX | CAW | NAP | 179.3° | 180.0° |
| CAX | CAL | CAH | H19 | 178.2° | 180.0° |
| CAG | CAK | CAW | CAX | 2.9° | 0.0° |
| CAG | CAK | CAW | H17 | 180.0° | 180.0° |
| CAG | CAK | CAW | NAP | 179.0° | 180.0° |
| CAK | CAG | CAH | H19 | 178.8° | 180.0° |
| CAX | CAV | OAC | NAR | 179.4° | 179.8° |
| CAV | CAX | CAW | CAK | 177.0° | 180.0° |
| CAV | CAX | CAW | NAP | 1.1° | 0.0° |
| CAX | CAV | NAR | CAU | 0.1° | 0.5° |
| CAV | CAX | CAL | H20 | 2.4° | 0.0° |
| CAX | CAV | NAR | H21 | 179.9° | 180.0° |
| CAW | CAX | CAV | OAC | 179.8° | 180.0° |
| CAX | CAW | CAK | NAP | 176.1° | 180.0° |
| CAW | CAX | CAV | NAR | 0.7° | 0.3° |
| CAX | CAW | NAP | CAU | 0.7° | 0.0° |
| CAX | CAW | CAK | H17 | 177.1° | 180.0° |
| CAW | CAX | CAL | H20 | 177.2° | 180.0° |
| OAC | CAV | NAR | CAU | 179.4° | 179.7° |
| OAC | CAV | NAR | H21 | 0.6° | 0.2° |
| CAK | CAW | NAP | CAU | 176.8° | 180.0° |
| CAW | CAK | CAG | H18 | 178.2° | 180.0° |
| CAV | NAR | CAU | NAP | 0.4° | 0.6° |
| CAV | NAR | CAU | H21 | 180.0° | 179.5° |
| CAV | NAR | CAU | CAO | 179.8° | 179.8° |
| CAW | NAP | CAU | NAR | 0.0° | 0.3° |
| CAW | NAP | CAU | CAO | 179.4° | 180.0° |
| NAP | CAW | CAK | H17 | 1.1° | 0.0° |
| CAD | CAE | CAI | H2 | 180.0° | 180.0° |
| CAE | CAD | CAF | H3 | 180.0° | 179.9° |
| CAD | CAE | CAI | CAT | 1.0° | 0.0° |
| CAE | CAD | CAF | CAJ | 0.5° | 0.0° |
| CAD | CAE | CAI | H1 | 179.0° | 179.7° |
| CAE | CAD | CAF | H4 | 179.5° | 179.9° |
| CAI | CAE | CAD | CAF | 0.4° | 0.0° |
| CAE | CAI | CAT | H1 | 180.0° | 179.8° |
| CAE | CAI | CAT | CAJ | 0.6° | 0.1° |
| CAE | CAI | CAT | CAY | 179.7° | 179.7° |
| CAI | CAE | CAD | H3 | 179.6° | 179.9° |
| CAD | CAF | CAJ | H4 | 180.0° | 180.0° |
| CAD | CAF | CAJ | CAT | 0.9° | 0.1° |
| CAF | CAD | CAE | H2 | 179.5° | 180.0° |
| CAD | CAF | CAJ | H5 | 179.1° | 180.0° |
| NAP | CAU | NAR | CAO | 179.3° | 179.7° |
| NAP | CAU | CAO | CAN | 98.4° | 0.0° |
| NAP | CAU | CAO | H15 | 22.2° | 120.0° |
| NAP | CAU | CAO | H16 | 141.1° | 120.0° |
| NAP | CAU | NAR | H21 | 179.6° | 180.0° |
| NAR | CAU | CAO | CAN | 81.0° | 179.7° |
| NAR | CAU | CAO | H15 | 158.5° | 59.7° |
| NAR | CAU | CAO | H16 | 39.6° | 60.3° |
| CAI | CAT | CAY | NAQ | 46.5° | 140.0° |
| CAI | CAT | CAJ | CAF | 0.3° | 0.1° |
| CAI | CAT | CAJ | CAY | 179.7° | 179.6° |
| CAI | CAT | CAY | CAM | 78.7° | 100.0° |
| CAT | CAI | CAE | H2 | 179.0° | 180.0° |
| CAI | CAT | CAJ | H5 | 179.7° | 180.0° |
| CAI | CAT | CAY | H6 | 165.4° | 20.1° |
| CAO | CAN | CAS | H13 | 119.4° | 120.0° |
| CAO | CAN | CAS | H14 | 119.4° | 120.0° |
| CAN | CAO | CAU | H15 | 120.5° | 120.0° |
| CAN | CAO | CAU | H16 | 120.5° | 120.0° |
| CAO | CAN | CAS | NAQ | 112.0° | 180.0° |
| CAO | CAN | CAS | OAB | 67.7° | 0.0° |
| CAO | CAN | H13 | H14 | 121.7° | 119.9° |
| CAN | CAO | H15 | H16 | 118.3° | 120.0° |
| CAS | CAN | CAO | CAU | 175.4° | NaN° |
| CAN | CAS | NAQ | OAB | 179.7° | 179.9° |
| CAN | CAS | NAQ | CAY | 177.9° | 180.0° |
| CAN | CAS | NAQ | H12 | 2.2° | 0.1° |
| CAS | CAN | H13 | H14 | 121.7° | 120.0° |
| CAS | CAN | CAO | H15 | 64.0° | 60.0° |
| CAS | CAN | CAO | H16 | 54.9° | 60.0° |
| CAU | CAO | CAN | H13 | 65.1° | 60.0° |
| CAU | CAO | CAN | H14 | 56.0° | 60.0° |
| CAU | CAO | H15 | H16 | 118.4° | 120.0° |
| CAO | CAU | NAR | H21 | 0.2° | 0.3° |
| CAS | NAQ | CAY | H12 | 180.0° | 179.9° |
| CAS | NAQ | CAY | CAT | 113.7° | 155.0° |
| CAS | NAQ | CAY | CAM | 125.3° | 85.0° |
| CAS | NAQ | CAY | H6 | 6.1° | 35.0° |
| NAQ | CAS | CAN | H13 | 7.4° | 60.0° |
| NAQ | CAS | CAN | H14 | 128.6° | 60.0° |
| CAY | NAQ | CAS | OAB | 1.9° | 0.1° |
| NAQ | CAY | CAT | CAJ | 133.8° | 40.4° |
| NAQ | CAY | CAT | CAM | 125.2° | 120.0° |
| NAQ | CAY | CAT | H6 | 118.9° | 120.0° |
| NAQ | CAY | CAM | H6 | 119.4° | 120.0° |
| NAQ | CAY | CAM | CAA | 76.0° | 65.0° |
| NAQ | CAY | CAM | H7 | 43.3° | 55.0° |
| NAQ | CAY | CAM | H8 | 164.7° | 175.0° |
| CAF | CAJ | CAT | H5 | 180.0° | 179.9° |
| CAF | CAJ | CAT | CAY | 179.4° | 179.7° |
| CAJ | CAF | CAD | H3 | 179.5° | 180.0° |
| OAB | CAS | NAQ | H12 | 178.1° | 180.0° |
| OAB | CAS | CAN | H13 | 172.8° | 120.0° |
| OAB | CAS | CAN | H14 | 51.7° | 120.0° |
| CAJ | CAT | CAY | CAM | 101.0° | 79.6° |
| CAJ | CAT | CAI | H1 | 179.4° | 179.7° |
| CAT | CAJ | CAF | H4 | 179.1° | 179.9° |
| CAJ | CAT | CAY | H6 | 14.9° | 160.3° |
| CAT | CAY | CAM | H6 | 116.8° | 120.1° |
| CAT | CAY | CAM | CAA | 160.2° | 175.0° |
| CAY | CAT | CAI | H1 | 0.3° | 0.0° |
| CAY | CAT | CAJ | H5 | 0.5° | 0.3° |
| CAT | CAY | CAM | H7 | 80.5° | 65.0° |
| CAT | CAY | CAM | H8 | 41.0° | 55.0° |
| CAT | CAY | NAQ | H12 | 66.3° | 25.1° |
| CAY | CAM | CAA | H7 | 119.3° | 120.0° |
| CAY | CAM | CAA | H8 | 119.3° | 120.0° |
| CAY | CAM | H7 | H8 | 122.1° | 119.9° |
| CAY | CAM | CAA | H9 | 180.0° | 180.0° |
| CAY | CAM | CAA | H10 | 60.0° | 60.0° |
| CAY | CAM | CAA | H11 | 60.0° | 60.0° |
| CAM | CAY | NAQ | H12 | 54.7° | 94.9° |
| CAA | CAM | CAY | H6 | 43.4° | 54.9° |
| CAA | CAM | H7 | H8 | 122.1° | 120.0° |
| CAM | CAA | H9 | H10 | 120.0° | 120.0° |
| CAM | CAA | H9 | H11 | 120.0° | 120.0° |
| CAM | CAA | H10 | H11 | 120.0° | 120.0° |
| H1 | CAI | CAE | H2 | 1.0° | 0.3° |
| H2 | CAE | CAD | H3 | 0.5° | 0.1° |
| H3 | CAD | CAF | H4 | 0.5° | 0.0° |
| H4 | CAF | CAJ | H5 | 0.9° | 0.1° |
| H6 | CAY | CAM | H7 | 162.7° | 175.0° |
| H6 | CAY | CAM | H8 | 75.9° | 65.1° |
| H6 | CAY | NAQ | H12 | 174.0° | 145.1° |
| H7 | CAM | CAA | H9 | 60.7° | 60.0° |
| H7 | CAM | CAA | H10 | 179.3° | 180.0° |
| H7 | CAM | CAA | H11 | 59.3° | 60.0° |
| H8 | CAM | CAA | H9 | 60.7° | 60.0° |
| H8 | CAM | CAA | H10 | 59.3° | 60.0° |
| H8 | CAM | CAA | H11 | 179.3° | 180.0° |
| H9 | CAA | H10 | H11 | 119.9° | 120.0° |
| H13 | CAN | CAO | H15 | 55.4° | 180.0° |
| H13 | CAN | CAO | H16 | 174.3° | 60.0° |
| H14 | CAN | CAO | H15 | 176.6° | 60.0° |
| H14 | CAN | CAO | H16 | 64.5° | 180.0° |
| H17 | CAK | CAG | H18 | 1.7° | 0.0° |
| H18 | CAG | CAH | H19 | 1.2° | 0.0° |
| H19 | CAH | CAL | H20 | 1.8° | 0.1° |
