3JD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAI | doub | 1.36Å | 1.43Å | Aromatic |
| CAC | CAD | sing | 1.39Å | 1.45Å | Aromatic |
| CAI | CAU | sing | 1.41Å | 1.41Å | Aromatic |
| CAD | CAT | doub | 1.39Å | 1.45Å | Aromatic |
| CAU | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
| CAU | CAV | sing | 1.47Å | 1.42Å | Aromatic |
| CAJ | NAX | sing | 1.34Å | 1.35Å | Aromatic |
| CAT | CAV | sing | 1.47Å | 1.40Å | Aromatic |
| CAT | CAQ | sing | 1.47Å | 1.44Å | |
| CAV | NAO | doub | 1.31Å | 1.32Å | Aromatic |
| OAB | CAQ | doub | 1.22Å | 1.22Å | |
| NAX | NAO | sing | 1.40Å | 1.27Å | Aromatic |
| NAX | CAS | sing | 1.40Å | 1.38Å | |
| CAQ | NAA | sing | 1.35Å | 1.34Å | |
| CAH | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | CAG | sing | 1.39Å | 1.46Å | Aromatic |
| CAF | CAR | doub | 1.38Å | 1.41Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.45Å | Aromatic |
| CAR | CAE | sing | 1.38Å | 1.44Å | Aromatic |
| CAR | CAW | sing | 1.51Å | 1.48Å | |
| CAW | CAM | sing | 1.53Å | 1.58Å | |
| CAW | CAN | sing | 1.53Å | 1.55Å | |
| CAM | CAK | sing | 1.53Å | 1.58Å | |
| CAN | NAP | sing | 1.47Å | 1.53Å | |
| NAP | CAL | sing | 1.47Å | 1.47Å | |
| CAK | CAL | sing | 1.53Å | 1.54Å | |
| CAM | H1 | sing | 1.09Å | 1.10Å | |
| CAM | H2 | sing | 1.09Å | 1.10Å | |
| CAK | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| NAP | H7 | sing | 1.01Å | 1.00Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAW | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.08Å | 1.08Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAE | H14 | sing | 1.08Å | 1.08Å | |
| CAG | H15 | sing | 1.08Å | 1.08Å | |
| CAJ | H16 | sing | 1.08Å | 1.08Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å | |
| CAC | H18 | sing | 1.08Å | 1.08Å | |
| CAD | H19 | sing | 1.08Å | 1.08Å | |
| NAA | H20 | sing | 0.97Å | 1.00Å | |
| NAA | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAC | CAD | 120.9° | 122.6° |
| CAC | CAI | CAU | 116.8° | 120.6° |
| CAC | CAI | H17 | 121.6° | 119.8° |
| CAI | CAC | H18 | 119.6° | 118.7° |
| CAC | CAD | CAT | 121.4° | 121.4° |
| CAD | CAC | H18 | 119.5° | 118.7° |
| CAC | CAD | H19 | 119.3° | 119.3° |
| CAI | CAU | CAJ | 132.5° | 134.9° |
| CAI | CAU | CAV | 121.9° | 118.8° |
| CAU | CAI | H17 | 121.6° | 119.7° |
| CAD | CAT | CAV | 115.3° | 118.6° |
| CAD | CAT | CAQ | 121.3° | 120.7° |
| CAT | CAD | H19 | 119.3° | 119.3° |
| CAJ | CAU | CAV | 105.6° | 106.3° |
| CAU | CAJ | NAX | 107.1° | 107.8° |
| CAU | CAJ | H16 | 126.5° | 126.1° |
| CAU | CAV | CAT | 123.7° | 118.1° |
| CAU | CAV | NAO | 104.8° | 107.0° |
| CAJ | NAX | NAO | 108.9° | 109.9° |
| CAJ | NAX | CAS | 125.0° | 125.1° |
| NAX | CAJ | H16 | 126.4° | 126.1° |
| CAV | CAT | CAQ | 123.4° | 120.7° |
| CAT | CAV | NAO | 131.5° | 135.0° |
| CAT | CAQ | OAB | 121.3° | 120.0° |
| CAT | CAQ | NAA | 122.4° | 120.0° |
| CAV | NAO | NAX | 113.0° | 109.0° |
| OAB | CAQ | NAA | 116.3° | 120.1° |
| NAO | NAX | CAS | 125.4° | 125.0° |
| NAX | CAS | CAH | 121.5° | 120.1° |
| NAX | CAS | CAG | 121.7° | 120.0° |
| CAQ | NAA | H20 | 120.0° | 120.1° |
| CAQ | NAA | H21 | 120.0° | 120.0° |
| CAS | CAH | CAF | 124.7° | 120.0° |
| CAH | CAS | CAG | 116.1° | 119.8° |
| CAS | CAH | H13 | 117.7° | 120.0° |
| CAH | CAF | CAR | 119.6° | 120.1° |
| CAH | CAF | H12 | 120.2° | 120.0° |
| CAF | CAH | H13 | 117.6° | 120.0° |
| CAS | CAG | CAE | 119.4° | 119.9° |
| CAS | CAG | H15 | 120.3° | 120.0° |
| CAF | CAR | CAE | 118.5° | 120.1° |
| CAF | CAR | CAW | 120.7° | 119.9° |
| CAR | CAF | H12 | 120.2° | 120.0° |
| CAG | CAE | CAR | 120.6° | 120.1° |
| CAG | CAE | H14 | 119.7° | 119.9° |
| CAE | CAG | H15 | 120.3° | 120.1° |
| CAE | CAR | CAW | 120.8° | 120.0° |
| CAR | CAE | H14 | 119.7° | 120.0° |
| CAR | CAW | CAM | 114.5° | 109.5° |
| CAR | CAW | CAN | 110.7° | 109.5° |
| CAR | CAW | H11 | 106.7° | 109.5° |
| CAM | CAW | CAN | 112.6° | 109.3° |
| CAW | CAM | CAK | 113.4° | 109.2° |
| CAW | CAM | H1 | 108.5° | 109.6° |
| CAW | CAM | H2 | 108.5° | 109.5° |
| CAM | CAW | H11 | 105.7° | 109.5° |
| CAW | CAN | NAP | 115.9° | 109.5° |
| CAW | CAN | H9 | 107.8° | 109.5° |
| CAW | CAN | H10 | 107.9° | 109.5° |
| CAN | CAW | H11 | 105.9° | 109.5° |
| CAM | CAK | CAL | 113.5° | 109.3° |
| CAK | CAM | H1 | 108.5° | 109.6° |
| CAK | CAM | H2 | 108.5° | 109.5° |
| CAM | CAK | H3 | 108.4° | 109.4° |
| CAM | CAK | H4 | 108.5° | 109.5° |
| CAN | NAP | CAL | 117.9° | 111.2° |
| CAN | NAP | H7 | 107.3° | 111.0° |
| NAP | CAN | H9 | 107.9° | 109.4° |
| NAP | CAN | H10 | 107.8° | 109.4° |
| NAP | CAL | CAK | 112.1° | 109.5° |
| NAP | CAL | H5 | 108.8° | 109.5° |
| NAP | CAL | H6 | 108.8° | 109.4° |
| CAL | NAP | H7 | 107.3° | 111.0° |
| CAL | CAK | H3 | 108.5° | 109.5° |
| CAL | CAK | H4 | 108.4° | 109.6° |
| CAK | CAL | H5 | 108.8° | 109.5° |
| CAK | CAL | H6 | 108.8° | 109.5° |
| H1 | CAM | H2 | 109.5° | 109.5° |
| H3 | CAK | H4 | 109.5° | 109.6° |
| H5 | CAL | H6 | 109.5° | 109.5° |
| H9 | CAN | H10 | 109.5° | 109.5° |
| H20 | NAA | H21 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAC | CAD | H18 | 180.0° | 180.0° |
| CAC | CAI | CAU | H17 | 180.0° | 180.0° |
| CAI | CAC | CAD | CAT | 1.3° | 0.3° |
| CAC | CAI | CAU | CAJ | 178.0° | 179.9° |
| CAC | CAI | CAU | CAV | 1.6° | 0.2° |
| CAI | CAC | CAD | H19 | 178.7° | 180.0° |
| CAD | CAC | CAI | CAU | 2.3° | 0.0° |
| CAC | CAD | CAT | H19 | 180.0° | 179.7° |
| CAC | CAD | CAT | CAV | 0.4° | 0.3° |
| CAC | CAD | CAT | CAQ | 179.1° | 180.0° |
| CAD | CAC | CAI | H17 | 177.7° | 180.0° |
| CAI | CAU | CAJ | CAV | 179.7° | 179.7° |
| CAI | CAU | CAJ | NAX | 176.5° | 179.9° |
| CAI | CAU | CAV | CAT | 0.1° | 0.2° |
| CAI | CAU | CAV | NAO | 179.0° | 179.8° |
| CAI | CAU | CAJ | H16 | 3.5° | 0.1° |
| CAU | CAI | CAC | H18 | 177.7° | 180.0° |
| CAD | CAT | CAV | CAU | 1.1° | 0.1° |
| CAD | CAT | CAV | CAQ | 178.7° | 179.7° |
| CAD | CAT | CAV | NAO | 179.8° | 179.5° |
| CAD | CAT | CAQ | OAB | 2.6° | 180.0° |
| CAD | CAT | CAQ | NAA | 176.4° | 0.0° |
| CAT | CAD | CAC | H18 | 178.7° | 179.7° |
| CAU | CAJ | NAX | H16 | 180.0° | 180.0° |
| CAJ | CAU | CAV | CAT | 179.8° | 179.9° |
| CAJ | CAU | CAV | NAO | 1.3° | 0.4° |
| CAU | CAJ | NAX | NAO | 6.7° | 0.0° |
| CAU | CAJ | NAX | CAS | 177.5° | 179.7° |
| CAJ | CAU | CAI | H17 | 2.0° | 0.1° |
| CAV | CAU | CAJ | NAX | 3.1° | 0.2° |
| CAU | CAV | CAT | NAO | 178.7° | 179.6° |
| CAU | CAV | CAT | CAQ | 179.8° | 179.8° |
| CAU | CAV | NAO | NAX | 5.7° | 0.4° |
| CAV | CAU | CAJ | H16 | 176.9° | 179.8° |
| CAV | CAU | CAI | H17 | 178.4° | 179.7° |
| CAJ | NAX | NAO | CAV | 7.9° | 0.3° |
| CAJ | NAX | NAO | CAS | 170.8° | 179.7° |
| CAJ | NAX | CAS | CAH | 23.2° | 179.7° |
| CAJ | NAX | CAS | CAG | 146.6° | 0.1° |
| CAV | CAT | CAQ | OAB | 178.8° | 0.4° |
| CAT | CAV | NAO | NAX | 175.5° | 180.0° |
| CAV | CAT | CAQ | NAA | 2.2° | 179.7° |
| CAV | CAT | CAD | H19 | 179.6° | 180.0° |
| CAQ | CAT | CAV | NAO | 1.6° | 0.2° |
| CAT | CAQ | OAB | NAA | 179.0° | 180.0° |
| CAQ | CAT | CAD | H19 | 0.9° | 0.3° |
| CAT | CAQ | NAA | H20 | 179.1° | 0.0° |
| CAT | CAQ | NAA | H21 | 1.0° | 180.0° |
| CAV | NAO | NAX | CAS | 178.7° | 179.9° |
| OAB | CAQ | NAA | H20 | 0.0° | 180.0° |
| OAB | CAQ | NAA | H21 | 180.0° | 0.1° |
| NAO | NAX | CAS | CAH | 167.4° | 0.1° |
| NAO | NAX | CAS | CAG | 22.7° | 179.7° |
| NAO | NAX | CAJ | H16 | 173.4° | 180.0° |
| NAX | CAS | CAH | CAG | 170.4° | 179.8° |
| NAX | CAS | CAH | CAF | 176.1° | 180.0° |
| NAX | CAS | CAG | CAE | 179.8° | 179.8° |
| NAX | CAS | CAH | H13 | 3.9° | 0.0° |
| NAX | CAS | CAG | H15 | 0.3° | 0.2° |
| CAS | NAX | CAJ | H16 | 2.5° | 0.3° |
| CAQ | NAA | H20 | H21 | 180.0° | 179.9° |
| CAS | CAH | CAF | H13 | 180.0° | 180.0° |
| CAS | CAH | CAF | CAR | 11.1° | 0.0° |
| CAH | CAS | CAG | CAE | 9.3° | 0.4° |
| CAS | CAH | CAF | H12 | 168.9° | 180.0° |
| CAH | CAS | CAG | H15 | 170.7° | 180.0° |
| CAF | CAH | CAS | CAG | 13.5° | 0.2° |
| CAH | CAF | CAR | H12 | 180.0° | 179.9° |
| CAH | CAF | CAR | CAE | 4.0° | 0.0° |
| CAH | CAF | CAR | CAW | 176.2° | 179.8° |
| CAS | CAG | CAE | H15 | 180.0° | 179.5° |
| CAS | CAG | CAE | CAR | 3.5° | 0.4° |
| CAG | CAS | CAH | H13 | 166.5° | 179.8° |
| CAS | CAG | CAE | H14 | 176.5° | 179.6° |
| CAF | CAR | CAE | CAG | 0.7° | 0.2° |
| CAF | CAR | CAE | CAW | 179.8° | 179.8° |
| CAF | CAR | CAW | CAM | 106.4° | 60.3° |
| CAF | CAR | CAW | CAN | 125.0° | 59.6° |
| CAF | CAR | CAW | H11 | 10.2° | 179.6° |
| CAR | CAF | CAH | H13 | 168.9° | 180.0° |
| CAF | CAR | CAE | H14 | 179.3° | 179.8° |
| CAG | CAE | CAR | H14 | 180.0° | 180.0° |
| CAG | CAE | CAR | CAW | 179.5° | 180.0° |
| CAE | CAR | CAW | CAM | 73.8° | 120.0° |
| CAE | CAR | CAW | CAN | 54.8° | 120.2° |
| CAE | CAR | CAW | H11 | 169.6° | 0.1° |
| CAE | CAR | CAF | H12 | 175.9° | 180.0° |
| CAR | CAE | CAG | H15 | 176.5° | 180.0° |
| CAR | CAW | CAM | CAN | 127.6° | 119.9° |
| CAR | CAW | CAM | H11 | 117.2° | 120.1° |
| CAR | CAW | CAN | H11 | 115.3° | 120.1° |
| CAR | CAW | CAM | CAK | 138.1° | 177.6° |
| CAR | CAW | CAN | NAP | 175.3° | 179.1° |
| CAR | CAW | CAM | H1 | 17.5° | 62.5° |
| CAR | CAW | CAM | H2 | 101.3° | 57.7° |
| CAR | CAW | CAN | H9 | 63.7° | 59.2° |
| CAR | CAW | CAN | H10 | 54.4° | 60.9° |
| CAW | CAR | CAF | H12 | 3.9° | 0.3° |
| CAW | CAR | CAE | H14 | 0.5° | 0.0° |
| CAM | CAW | CAN | H11 | 115.0° | 119.9° |
| CAW | CAM | CAK | H1 | 120.6° | 120.0° |
| CAW | CAM | CAK | H2 | 120.6° | 119.9° |
| CAM | CAW | CAN | NAP | 45.7° | 59.2° |
| CAW | CAM | CAK | CAL | 39.6° | 57.7° |
| CAW | CAM | H1 | H2 | 118.2° | 120.2° |
| CAW | CAM | CAK | H3 | 81.0° | 177.6° |
| CAW | CAM | CAK | H4 | 160.2° | 62.3° |
| CAM | CAW | CAN | H9 | 166.7° | 60.8° |
| CAM | CAW | CAN | H10 | 75.2° | 179.2° |
| CAN | CAW | CAM | CAK | 10.5° | 57.6° |
| CAW | CAN | NAP | H9 | 120.9° | 120.0° |
| CAW | CAN | NAP | H10 | 120.9° | 120.0° |
| CAW | CAN | NAP | CAL | 29.9° | 61.8° |
| CAN | CAW | CAM | H1 | 110.1° | 177.6° |
| CAN | CAW | CAM | H2 | 131.0° | 62.3° |
| CAW | CAN | NAP | H7 | 91.3° | 62.4° |
| CAW | CAN | H9 | H10 | 117.1° | 120.0° |
| CAM | CAK | CAL | NAP | 57.1° | 59.2° |
| CAM | CAK | CAL | H3 | 120.6° | 119.9° |
| CAM | CAK | CAL | H4 | 120.6° | 119.9° |
| CAK | CAM | H1 | H2 | 118.2° | 120.1° |
| CAM | CAK | H3 | H4 | 118.2° | 120.0° |
| CAM | CAK | CAL | H5 | 63.3° | 60.8° |
| CAM | CAK | CAL | H6 | 177.5° | 179.1° |
| CAK | CAM | CAW | H11 | 104.7° | 62.3° |
| CAN | NAP | CAL | H7 | 121.2° | 124.2° |
| CAN | NAP | CAL | CAK | 21.5° | 61.8° |
| CAN | NAP | CAL | H5 | 98.9° | 58.2° |
| CAN | NAP | CAL | H6 | 141.9° | 178.2° |
| NAP | CAN | H9 | H10 | 117.0° | 120.0° |
| NAP | CAN | CAW | H11 | 69.3° | 60.8° |
| NAP | CAL | CAK | H5 | 120.4° | 120.0° |
| NAP | CAL | CAK | H6 | 120.4° | 119.9° |
| NAP | CAL | CAK | H3 | 63.4° | 179.1° |
| NAP | CAL | CAK | H4 | 177.7° | 60.7° |
| NAP | CAL | H5 | H6 | 118.8° | 120.0° |
| CAL | NAP | CAN | H9 | 150.8° | 58.2° |
| CAL | NAP | CAN | H10 | 91.1° | 178.2° |
| CAL | CAK | CAM | H1 | 160.2° | 177.6° |
| CAL | CAK | CAM | H2 | 81.0° | 62.2° |
| CAL | CAK | H3 | H4 | 118.2° | 120.2° |
| CAK | CAL | H5 | H6 | 118.8° | 120.0° |
| CAK | CAL | NAP | H7 | 142.7° | 62.4° |
| H1 | CAM | CAK | H3 | 39.6° | 62.5° |
| H1 | CAM | CAK | H4 | 79.2° | 57.6° |
| H1 | CAM | CAW | H11 | 134.7° | 57.6° |
| H2 | CAM | CAK | H3 | 158.4° | 57.7° |
| H2 | CAM | CAK | H4 | 39.6° | 177.8° |
| H2 | CAM | CAW | H11 | 15.8° | 177.8° |
| H3 | CAK | CAL | H5 | 176.1° | 59.1° |
| H3 | CAK | CAL | H6 | 56.9° | 61.0° |
| H4 | CAK | CAL | H5 | 57.3° | 179.3° |
| H4 | CAK | CAL | H6 | 61.9° | 59.2° |
| H5 | CAL | NAP | H7 | 22.3° | 177.6° |
| H6 | CAL | NAP | H7 | 96.9° | 57.6° |
| H7 | NAP | CAN | H9 | 29.6° | 177.6° |
| H7 | NAP | CAN | H10 | 147.8° | 57.6° |
| H9 | CAN | CAW | H11 | 51.6° | 179.2° |
| H10 | CAN | CAW | H11 | 169.7° | 59.2° |
| H12 | CAF | CAH | H13 | 11.1° | 0.1° |
| H14 | CAE | CAG | H15 | 3.5° | 0.1° |
| H17 | CAI | CAC | H18 | 2.3° | 0.0° |
| H18 | CAC | CAD | H19 | 1.3° | 0.0° |
