415
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| CAW | NAR | sing | 1.40Å | 1.35Å | |
| NAR | CAT | sing | 1.35Å | 1.34Å | |
| OAB | CAT | doub | 1.22Å | 1.23Å | |
| CAT | NAQ | sing | 1.35Å | 1.33Å | |
| NAQ | CAN | sing | 1.46Å | 1.48Å | |
| CAN | CAL | sing | 1.53Å | 1.53Å | |
| CAL | CAM | sing | 1.53Å | 1.54Å | |
| CAM | NAP | sing | 1.47Å | 1.48Å | |
| NAP | CAO | sing | 1.47Å | 1.46Å | |
| CAA | OAS | sing | 1.43Å | 1.42Å | |
| CLC | CAU | sing | 1.74Å | 1.71Å | |
| CAU | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAU | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAX | doub | 1.39Å | 1.38Å | Aromatic |
| CAV | CAO | sing | 1.51Å | 1.53Å | |
| CAV | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAX | OAS | sing | 1.36Å | 1.38Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAO | H8 | sing | 1.09Å | 1.10Å | |
| NAP | H9 | sing | 1.01Å | 1.00Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAN | H16 | sing | 1.09Å | 1.10Å | |
| NAQ | H17 | sing | 0.97Å | 1.00Å | |
| NAR | H18 | sing | 0.97Å | 1.00Å | |
| CAG | H19 | sing | 1.08Å | 1.08Å | |
| CAE | H20 | sing | 1.08Å | 1.08Å | |
| CAD | H21 | sing | 1.08Å | 1.08Å | |
| CAF | H22 | sing | 1.08Å | 1.08Å | |
| CAH | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAD | CAF | 118.9° | 120.1° |
| CAD | CAE | CAG | 120.5° | 120.0° |
| CAD | CAE | H20 | 119.8° | 120.0° |
| CAE | CAD | H21 | 120.6° | 119.9° |
| CAD | CAF | CAH | 120.6° | 120.1° |
| CAF | CAD | H21 | 120.5° | 119.9° |
| CAD | CAF | H22 | 119.7° | 120.0° |
| CAE | CAG | CAW | 121.0° | 120.0° |
| CAE | CAG | H19 | 119.5° | 120.0° |
| CAG | CAE | H20 | 119.7° | 120.0° |
| CAF | CAH | CAW | 121.0° | 119.9° |
| CAH | CAF | H22 | 119.7° | 120.0° |
| CAF | CAH | H23 | 119.5° | 120.0° |
| CAG | CAW | CAH | 118.1° | 119.9° |
| CAG | CAW | NAR | 123.4° | 120.1° |
| CAW | CAG | H19 | 119.5° | 120.1° |
| CAH | CAW | NAR | 118.4° | 120.1° |
| CAW | CAH | H23 | 119.5° | 120.1° |
| CAW | NAR | CAT | 124.2° | 120.0° |
| CAW | NAR | H18 | 117.9° | 120.0° |
| NAR | CAT | OAB | 123.8° | 120.1° |
| NAR | CAT | NAQ | 116.5° | 120.0° |
| CAT | NAR | H18 | 117.9° | 120.0° |
| OAB | CAT | NAQ | 119.7° | 119.9° |
| CAT | NAQ | CAN | 120.9° | 120.0° |
| CAT | NAQ | H17 | 119.6° | 120.0° |
| NAQ | CAN | CAL | 111.5° | 109.5° |
| NAQ | CAN | H15 | 108.8° | 109.4° |
| NAQ | CAN | H16 | 108.8° | 109.5° |
| CAN | NAQ | H17 | 119.5° | 120.0° |
| CAN | CAL | CAM | 114.5° | 109.4° |
| CAN | CAL | H13 | 107.8° | 109.4° |
| CAN | CAL | H14 | 107.8° | 109.5° |
| CAL | CAN | H15 | 108.8° | 109.5° |
| CAL | CAN | H16 | 108.8° | 109.5° |
| CAL | CAM | NAP | 106.5° | 109.5° |
| CAL | CAM | H11 | 110.5° | 109.5° |
| CAL | CAM | H12 | 110.4° | 109.5° |
| CAM | CAL | H13 | 107.8° | 109.5° |
| CAM | CAL | H14 | 107.8° | 109.5° |
| CAM | NAP | CAO | 118.0° | 111.0° |
| CAM | NAP | H9 | 106.7° | 111.0° |
| NAP | CAM | H11 | 110.5° | 109.4° |
| NAP | CAM | H12 | 110.5° | 109.4° |
| NAP | CAO | CAV | 120.2° | 109.5° |
| NAP | CAO | H7 | 106.1° | 109.5° |
| NAP | CAO | H8 | 106.0° | 109.5° |
| CAO | NAP | H9 | 106.7° | 111.0° |
| CAA | OAS | CAX | 112.8° | 117.0° |
| OAS | CAA | H1 | 109.5° | 109.4° |
| OAS | CAA | H2 | 109.5° | 109.4° |
| OAS | CAA | H3 | 109.4° | 109.4° |
| CLC | CAU | CAI | 120.6° | 120.0° |
| CLC | CAU | CAJ | 117.7° | 120.0° |
| CAI | CAU | CAJ | 121.7° | 120.0° |
| CAU | CAI | CAV | 118.5° | 120.1° |
| CAU | CAI | H6 | 120.8° | 120.0° |
| CAU | CAJ | CAX | 120.0° | 119.9° |
| CAU | CAJ | H5 | 120.0° | 120.0° |
| CAI | CAV | CAO | 120.7° | 120.0° |
| CAI | CAV | CAK | 119.7° | 120.1° |
| CAV | CAI | H6 | 120.7° | 120.0° |
| CAJ | CAX | CAK | 119.0° | 119.9° |
| CAJ | CAX | OAS | 120.8° | 120.0° |
| CAX | CAJ | H5 | 120.0° | 120.0° |
| CAO | CAV | CAK | 119.5° | 120.0° |
| CAV | CAO | H7 | 106.0° | 109.5° |
| CAV | CAO | H8 | 106.1° | 109.4° |
| CAV | CAK | CAX | 121.1° | 120.0° |
| CAV | CAK | H4 | 119.5° | 120.0° |
| CAK | CAX | OAS | 120.1° | 120.0° |
| CAX | CAK | H4 | 119.5° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H7 | CAO | H8 | 112.7° | 109.5° |
| H11 | CAM | H12 | 108.4° | 109.4° |
| H13 | CAL | H14 | 111.1° | 109.5° |
| H15 | CAN | H16 | 110.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAD | CAF | H21 | 180.0° | 180.0° |
| CAD | CAE | CAG | H20 | 180.0° | 179.9° |
| CAE | CAD | CAF | CAH | 0.1° | 0.2° |
| CAD | CAE | CAG | CAW | 0.4° | 0.0° |
| CAD | CAE | CAG | H19 | 179.6° | 180.0° |
| CAE | CAD | CAF | H22 | 179.9° | 180.0° |
| CAF | CAD | CAE | CAG | 0.1° | 0.0° |
| CAD | CAF | CAH | H22 | 180.0° | 179.8° |
| CAD | CAF | CAH | CAW | 0.0° | 0.5° |
| CAF | CAD | CAE | H20 | 179.9° | 180.0° |
| CAD | CAF | CAH | H23 | 180.0° | 179.9° |
| CAE | CAG | CAW | H19 | 180.0° | 180.0° |
| CAE | CAG | CAW | CAH | 0.6° | 0.2° |
| CAE | CAG | CAW | NAR | 178.5° | 180.0° |
| CAG | CAE | CAD | H21 | 179.9° | 180.0° |
| CAF | CAH | CAW | CAG | 0.4° | 0.5° |
| CAF | CAH | CAW | H23 | 180.0° | 179.6° |
| CAF | CAH | CAW | NAR | 178.4° | 179.8° |
| CAH | CAF | CAD | H21 | 179.9° | 179.7° |
| CAG | CAW | CAH | NAR | 178.1° | 179.8° |
| CAG | CAW | NAR | CAT | 18.5° | 35.1° |
| CAG | CAW | NAR | H18 | 161.5° | 144.9° |
| CAW | CAG | CAE | H20 | 179.6° | 180.0° |
| CAG | CAW | CAH | H23 | 179.6° | 180.0° |
| CAH | CAW | NAR | CAT | 159.4° | 145.2° |
| CAH | CAW | NAR | H18 | 20.6° | 34.9° |
| CAH | CAW | CAG | H19 | 179.4° | 179.8° |
| CAW | CAH | CAF | H22 | 180.0° | 179.8° |
| CAW | NAR | CAT | H18 | 180.0° | 180.0° |
| CAW | NAR | CAT | OAB | 5.5° | 4.7° |
| CAW | NAR | CAT | NAQ | 175.5° | 175.4° |
| NAR | CAW | CAG | H19 | 1.5° | 0.0° |
| NAR | CAW | CAH | H23 | 1.6° | 0.2° |
| NAR | CAT | OAB | NAQ | 179.0° | 180.0° |
| NAR | CAT | NAQ | CAN | 179.6° | 180.0° |
| NAR | CAT | NAQ | H17 | 0.4° | 0.0° |
| OAB | CAT | NAQ | CAN | 0.6° | 0.0° |
| OAB | CAT | NAQ | H17 | 179.4° | 180.0° |
| OAB | CAT | NAR | H18 | 174.5° | 175.3° |
| CAT | NAQ | CAN | H17 | 180.0° | 180.0° |
| CAT | NAQ | CAN | CAL | 173.0° | 180.0° |
| CAT | NAQ | CAN | H15 | 67.0° | 60.0° |
| CAT | NAQ | CAN | H16 | 53.0° | 59.9° |
| NAQ | CAT | NAR | H18 | 4.5° | 4.6° |
| NAQ | CAN | CAL | H15 | 120.0° | 119.9° |
| NAQ | CAN | CAL | H16 | 120.0° | 120.1° |
| NAQ | CAN | CAL | CAM | 64.6° | 180.0° |
| NAQ | CAN | CAL | H13 | 55.4° | 60.1° |
| NAQ | CAN | CAL | H14 | 175.4° | 59.9° |
| NAQ | CAN | H15 | H16 | 119.1° | 120.0° |
| CAN | CAL | CAM | H13 | 120.0° | 119.9° |
| CAN | CAL | CAM | H14 | 120.0° | 120.0° |
| CAN | CAL | CAM | NAP | 168.8° | 180.0° |
| CAN | CAL | CAM | H11 | 48.7° | 60.0° |
| CAN | CAL | CAM | H12 | 71.2° | 60.0° |
| CAN | CAL | H13 | H14 | 118.0° | 120.0° |
| CAL | CAN | H15 | H16 | 119.2° | 120.0° |
| CAL | CAN | NAQ | H17 | 7.0° | 0.0° |
| CAL | CAM | NAP | H11 | 120.0° | 120.1° |
| CAL | CAM | NAP | H12 | 120.0° | 120.0° |
| CAL | CAM | NAP | CAO | 169.0° | 180.0° |
| CAL | CAM | NAP | H9 | 70.9° | 56.1° |
| CAL | CAM | H11 | H12 | 121.2° | 120.1° |
| CAM | CAL | H13 | H14 | 117.9° | 120.1° |
| CAM | CAL | CAN | H15 | 175.4° | 60.0° |
| CAM | CAL | CAN | H16 | 55.4° | 59.9° |
| CAM | NAP | CAO | H9 | 120.0° | 123.9° |
| CAM | NAP | CAO | CAV | 35.1° | 180.0° |
| CAM | NAP | CAO | H7 | 155.1° | 60.0° |
| CAM | NAP | CAO | H8 | 84.9° | 60.0° |
| NAP | CAM | H11 | H12 | 121.2° | 119.9° |
| NAP | CAM | CAL | H13 | 71.2° | 60.1° |
| NAP | CAM | CAL | H14 | 48.8° | 60.0° |
| NAP | CAO | CAV | CAI | 98.5° | 90.0° |
| NAP | CAO | CAV | H7 | 120.0° | 120.0° |
| NAP | CAO | CAV | H8 | 120.0° | 120.0° |
| NAP | CAO | CAV | CAK | 85.1° | 90.5° |
| NAP | CAO | H7 | H8 | 115.6° | 120.0° |
| CAO | NAP | CAM | H11 | 49.0° | 59.9° |
| CAO | NAP | CAM | H12 | 71.0° | 60.0° |
| CAA | OAS | CAX | CAJ | 43.3° | 0.3° |
| CAA | OAS | CAX | CAK | 138.4° | 179.9° |
| OAS | CAA | H1 | H2 | 120.0° | 120.0° |
| OAS | CAA | H1 | H3 | 120.0° | 120.0° |
| OAS | CAA | H2 | H3 | 120.0° | 120.0° |
| CLC | CAU | CAI | CAJ | 179.6° | 179.8° |
| CLC | CAU | CAI | CAV | 179.4° | 180.0° |
| CLC | CAU | CAJ | CAX | 179.7° | 179.8° |
| CLC | CAU | CAJ | H5 | 0.4° | 0.1° |
| CLC | CAU | CAI | H6 | 0.6° | 0.2° |
| CAU | CAI | CAV | H6 | 180.0° | 179.7° |
| CAI | CAU | CAJ | CAX | 0.0° | 0.0° |
| CAU | CAI | CAV | CAO | 178.7° | 180.0° |
| CAU | CAI | CAV | CAK | 2.3° | 0.5° |
| CAI | CAU | CAJ | H5 | 180.0° | 180.0° |
| CAJ | CAU | CAI | CAV | 1.0° | 0.2° |
| CAU | CAJ | CAX | H5 | 180.0° | 179.9° |
| CAU | CAJ | CAX | CAK | 0.3° | 0.0° |
| CAU | CAJ | CAX | OAS | 178.6° | 179.7° |
| CAJ | CAU | CAI | H6 | 179.0° | 180.0° |
| CAI | CAV | CAO | CAK | 176.4° | 179.5° |
| CAI | CAV | CAK | CAX | 2.6° | 0.6° |
| CAI | CAV | CAK | H4 | 177.4° | 179.5° |
| CAI | CAV | CAO | H7 | 21.5° | 150.0° |
| CAI | CAV | CAO | H8 | 141.5° | 30.0° |
| CAJ | CAX | CAK | CAV | 1.6° | 0.3° |
| CAJ | CAX | CAK | OAS | 178.3° | 179.7° |
| CAJ | CAX | CAK | H4 | 178.4° | 179.8° |
| CAO | CAV | CAK | CAX | 179.0° | 179.9° |
| CAO | CAV | CAK | H4 | 1.0° | 0.0° |
| CAO | CAV | CAI | H6 | 1.4° | 0.2° |
| CAV | CAO | H7 | H8 | 115.6° | 120.0° |
| CAV | CAO | NAP | H9 | 84.8° | 56.1° |
| CAV | CAK | CAX | H4 | 180.0° | 179.9° |
| CAV | CAK | CAX | OAS | 179.9° | 180.0° |
| CAK | CAV | CAI | H6 | 177.8° | 179.7° |
| CAK | CAV | CAO | H7 | 154.9° | 29.5° |
| CAK | CAV | CAO | H8 | 34.9° | 149.5° |
| CAK | CAX | CAJ | H5 | 179.7° | 179.9° |
| CAX | OAS | CAA | H1 | 180.0° | 60.0° |
| CAX | OAS | CAA | H2 | 60.0° | 60.0° |
| CAX | OAS | CAA | H3 | 60.0° | 180.0° |
| OAS | CAX | CAK | H4 | 0.0° | 0.1° |
| OAS | CAX | CAJ | H5 | 1.4° | 0.2° |
| H1 | CAA | H2 | H3 | 120.0° | 120.1° |
| H7 | CAO | NAP | H9 | 35.2° | 63.9° |
| H8 | CAO | NAP | H9 | 155.2° | 176.1° |
| H9 | NAP | CAM | H11 | 169.0° | 64.0° |
| H9 | NAP | CAM | H12 | 49.0° | 176.1° |
| H11 | CAM | CAL | H13 | 168.8° | 179.9° |
| H11 | CAM | CAL | H14 | 71.3° | 60.0° |
| H12 | CAM | CAL | H13 | 48.8° | 59.9° |
| H12 | CAM | CAL | H14 | 168.8° | 180.0° |
| H13 | CAL | CAN | H15 | 64.6° | 180.0° |
| H13 | CAL | CAN | H16 | 175.4° | 60.0° |
| H14 | CAL | CAN | H15 | 55.4° | 60.0° |
| H14 | CAL | CAN | H16 | 64.6° | 180.0° |
| H15 | CAN | NAQ | H17 | 113.0° | 120.0° |
| H16 | CAN | NAQ | H17 | 127.0° | 120.1° |
| H19 | CAG | CAE | H20 | 0.4° | 0.0° |
| H20 | CAE | CAD | H21 | 0.1° | 0.1° |
| H21 | CAD | CAF | H22 | 0.1° | 0.0° |
| H22 | CAF | CAH | H23 | 0.0° | 0.2° |
