GEC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAZ | OAD | sing | 1.43Å | 1.43Å | |
| OAD | CAT | sing | 1.36Å | 1.36Å | |
| CAT | CAP | doub | 1.39Å | 1.44Å | Aromatic |
| CAT | CAX | sing | 1.39Å | 1.40Å | Aromatic |
| CAP | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| OAF | CAX | sing | 1.36Å | 1.40Å | |
| CAX | CAV | doub | 1.39Å | 1.41Å | Aromatic |
| OAA | CAK | sing | 1.44Å | 1.24Å | |
| OAA | CAI | sing | 1.44Å | 1.64Å | |
| CAY | OAC | sing | 1.43Å | 1.44Å | |
| CAN | CAJ | sing | 1.51Å | 1.42Å | |
| CAN | CAR | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAH | sing | 1.55Å | 1.58Å | |
| OAC | CAS | sing | 1.36Å | 1.36Å | |
| CAJ | CAH | sing | 1.54Å | 1.68Å | |
| CAJ | OAB | sing | 1.44Å | 1.49Å | |
| CAI | CAM | sing | 1.51Å | 1.43Å | |
| CAI | CAG | sing | 1.54Å | 1.55Å | |
| CAO | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAM | sing | 1.38Å | 1.38Å | Aromatic |
| CAV | CAR | sing | 1.38Å | 1.42Å | Aromatic |
| CAS | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAQ | doub | 1.38Å | 1.44Å | Aromatic |
| CAH | CAG | sing | 1.56Å | 1.57Å | |
| CAW | OAE | sing | 1.36Å | 1.40Å | |
| CAW | CAU | doub | 1.39Å | 1.42Å | Aromatic |
| CAQ | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAL | sing | 1.55Å | 1.46Å | |
| OAB | CAL | sing | 1.44Å | 1.56Å | |
| CAY | H1 | sing | 1.09Å | 1.10Å | |
| CAY | H2 | sing | 1.09Å | 1.10Å | |
| CAY | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.08Å | 1.08Å | |
| OAE | H5 | sing | 0.97Å | 0.95Å | |
| CAU | H6 | sing | 1.08Å | 1.08Å | |
| CAQ | H7 | sing | 1.08Å | 1.08Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| CAG | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAJ | H15 | sing | 1.09Å | 1.10Å | |
| CAP | H16 | sing | 1.08Å | 1.08Å | |
| CAR | H17 | sing | 1.08Å | 1.08Å | |
| CAV | H18 | sing | 1.08Å | 1.08Å | |
| OAF | H19 | sing | 0.97Å | 0.95Å | |
| CAZ | H20 | sing | 1.09Å | 1.10Å | |
| CAZ | H21 | sing | 1.09Å | 1.10Å | |
| CAZ | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAZ | OAD | CAT | 109.9° | 117.0° |
| OAD | CAZ | H20 | 109.5° | 109.4° |
| OAD | CAZ | H21 | 109.5° | 109.5° |
| OAD | CAZ | H22 | 109.5° | 109.4° |
| OAD | CAT | CAP | 121.6° | 120.0° |
| OAD | CAT | CAX | 115.5° | 120.2° |
| CAP | CAT | CAX | 122.8° | 119.8° |
| CAT | CAP | CAN | 122.1° | 120.0° |
| CAT | CAP | H16 | 118.9° | 120.0° |
| CAT | CAX | OAF | 115.3° | 120.0° |
| CAT | CAX | CAV | 116.6° | 119.9° |
| CAP | CAN | CAJ | 126.5° | 120.0° |
| CAP | CAN | CAR | 111.5° | 120.1° |
| CAN | CAP | H16 | 119.0° | 120.0° |
| OAF | CAX | CAV | 128.1° | 120.1° |
| CAX | OAF | H19 | 109.5° | 114.0° |
| CAX | CAV | CAR | 117.5° | 120.0° |
| CAX | CAV | H18 | 121.3° | 120.0° |
| CAK | OAA | CAI | 97.4° | 107.0° |
| OAA | CAK | CAH | 81.9° | 103.9° |
| OAA | CAK | H9 | 115.8° | 110.6° |
| OAA | CAK | H10 | 115.9° | 110.5° |
| OAA | CAI | CAM | 116.3° | 109.9° |
| OAA | CAI | CAG | 110.8° | 107.4° |
| OAA | CAI | H8 | 107.4° | 110.0° |
| CAY | OAC | CAS | 117.8° | 117.0° |
| OAC | CAY | H1 | 109.5° | 109.4° |
| OAC | CAY | H2 | 109.5° | 109.5° |
| OAC | CAY | H3 | 109.5° | 109.5° |
| CAJ | CAN | CAR | 118.9° | 119.9° |
| CAN | CAJ | CAH | 120.9° | 109.8° |
| CAN | CAJ | OAB | 96.7° | 109.9° |
| CAN | CAJ | H15 | 120.5° | 109.9° |
| CAN | CAR | CAV | 128.0° | 120.2° |
| CAN | CAR | H17 | 116.0° | 119.9° |
| CAK | CAH | CAJ | 115.7° | 108.8° |
| CAK | CAH | CAG | 115.1° | 102.1° |
| CAH | CAK | H9 | 115.8° | 110.5° |
| CAH | CAK | H10 | 115.9° | 110.5° |
| CAK | CAH | H11 | 104.8° | 113.4° |
| OAC | CAS | CAO | 123.1° | 120.1° |
| OAC | CAS | CAW | 117.2° | 120.1° |
| CAH | CAJ | OAB | 70.9° | 107.5° |
| CAJ | CAH | CAG | 110.9° | 104.1° |
| CAJ | CAH | H11 | 103.9° | 113.9° |
| CAH | CAJ | H15 | 115.4° | 109.9° |
| CAJ | OAB | CAL | 91.4° | 106.9° |
| OAB | CAJ | H15 | 119.0° | 109.9° |
| CAM | CAI | CAG | 103.6° | 109.8° |
| CAI | CAM | CAO | 108.6° | 119.9° |
| CAI | CAM | CAQ | 132.4° | 119.9° |
| CAM | CAI | H8 | 110.1° | 109.9° |
| CAI | CAG | CAH | 80.1° | 104.1° |
| CAI | CAG | CAL | 137.3° | 108.8° |
| CAG | CAI | H8 | 108.4° | 109.8° |
| CAI | CAG | H12 | 110.1° | 113.3° |
| CAS | CAO | CAM | 122.6° | 120.0° |
| CAO | CAS | CAW | 119.7° | 119.8° |
| CAS | CAO | H4 | 118.7° | 120.0° |
| CAO | CAM | CAQ | 118.9° | 120.1° |
| CAM | CAO | H4 | 118.7° | 120.0° |
| CAV | CAR | H17 | 116.0° | 119.9° |
| CAR | CAV | H18 | 121.3° | 120.0° |
| CAS | CAW | OAE | 114.1° | 120.1° |
| CAS | CAW | CAU | 118.9° | 119.9° |
| CAM | CAQ | CAU | 118.3° | 120.2° |
| CAM | CAQ | H7 | 120.9° | 119.9° |
| CAH | CAG | CAL | 76.8° | 102.2° |
| CAG | CAH | H11 | 104.9° | 113.6° |
| CAH | CAG | H12 | 109.9° | 113.5° |
| OAE | CAW | CAU | 127.0° | 120.1° |
| CAW | OAE | H5 | 109.5° | 114.0° |
| CAW | CAU | CAQ | 121.6° | 120.0° |
| CAW | CAU | H6 | 119.2° | 120.0° |
| CAQ | CAU | H6 | 119.2° | 120.0° |
| CAU | CAQ | H7 | 120.9° | 119.9° |
| CAG | CAL | OAB | 118.0° | 103.9° |
| CAL | CAG | H12 | 111.4° | 114.0° |
| CAG | CAL | H13 | 107.3° | 110.6° |
| CAG | CAL | H14 | 107.3° | 110.5° |
| OAB | CAL | H13 | 107.3° | 110.5° |
| OAB | CAL | H14 | 107.3° | 110.6° |
| H1 | CAY | H2 | 109.5° | 109.5° |
| H1 | CAY | H3 | 109.5° | 109.5° |
| H2 | CAY | H3 | 109.5° | 109.5° |
| H9 | CAK | H10 | 109.5° | 110.6° |
| H13 | CAL | H14 | 109.5° | 110.5° |
| H20 | CAZ | H21 | 109.5° | 109.5° |
| H20 | CAZ | H22 | 109.5° | 109.5° |
| H21 | CAZ | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAZ | OAD | CAT | CAP | 1.9° | 0.0° |
| CAZ | OAD | CAT | CAX | 179.1° | 180.0° |
| OAD | CAZ | H20 | H21 | 120.0° | 120.0° |
| OAD | CAZ | H20 | H22 | 120.0° | 119.9° |
| OAD | CAZ | H21 | H22 | 120.0° | 120.0° |
| OAD | CAT | CAP | CAX | 178.9° | 180.0° |
| OAD | CAT | CAP | CAN | 173.4° | 180.0° |
| OAD | CAT | CAX | OAF | 0.1° | 0.0° |
| OAD | CAT | CAX | CAV | 179.6° | 179.7° |
| OAD | CAT | CAP | H16 | 6.6° | 0.1° |
| CAT | OAD | CAZ | H20 | 180.0° | 180.0° |
| CAT | OAD | CAZ | H21 | 60.0° | 60.0° |
| CAT | OAD | CAZ | H22 | 60.0° | 60.0° |
| CAT | CAP | CAN | H16 | 180.0° | 179.9° |
| CAP | CAT | CAX | OAF | 178.9° | 180.0° |
| CAP | CAT | CAX | CAV | 1.4° | 0.3° |
| CAT | CAP | CAN | CAJ | 171.8° | 180.0° |
| CAT | CAP | CAN | CAR | 12.3° | 0.3° |
| CAX | CAT | CAP | CAN | 5.5° | 0.0° |
| CAT | CAX | OAF | CAV | 179.6° | 179.7° |
| CAT | CAX | CAV | CAR | 0.1° | 0.3° |
| CAX | CAT | CAP | H16 | 174.5° | 179.9° |
| CAT | CAX | CAV | H18 | 179.9° | 179.7° |
| CAT | CAX | OAF | H19 | 180.0° | 90.3° |
| CAP | CAN | CAJ | CAR | 158.1° | 179.8° |
| CAP | CAN | CAJ | CAH | 136.1° | 94.7° |
| CAP | CAN | CAJ | OAB | 152.2° | 147.3° |
| CAP | CAN | CAR | CAV | 14.7° | 0.3° |
| CAP | CAN | CAJ | H15 | 22.7° | 26.3° |
| CAP | CAN | CAR | H17 | 165.3° | 179.7° |
| OAF | CAX | CAV | CAR | 179.7° | 180.0° |
| OAF | CAX | CAV | H18 | 0.3° | 0.0° |
| CAX | CAV | CAR | CAN | 8.8° | 0.0° |
| CAX | CAV | CAR | H18 | 180.0° | 180.0° |
| CAX | CAV | CAR | H17 | 171.2° | 180.0° |
| CAV | CAX | OAF | H19 | 0.4° | 90.0° |
| OAA | CAK | CAH | H9 | 114.9° | 118.6° |
| OAA | CAK | CAH | H10 | 114.9° | 118.6° |
| OAA | CAK | CAH | CAJ | 56.9° | 145.2° |
| CAK | OAA | CAI | CAM | 63.2° | 147.3° |
| CAK | OAA | CAI | CAG | 54.7° | 27.8° |
| OAA | CAK | CAH | CAG | 74.5° | 35.5° |
| CAK | OAA | CAI | H8 | 173.0° | 91.6° |
| OAA | CAK | H9 | H10 | 133.2° | 122.8° |
| OAA | CAK | CAH | H11 | 170.7° | 87.1° |
| CAI | OAA | CAK | CAH | 59.7° | 40.1° |
| OAA | CAI | CAM | CAG | 121.8° | 118.0° |
| OAA | CAI | CAM | H8 | 122.4° | 121.1° |
| OAA | CAI | CAG | H8 | 117.6° | 119.6° |
| OAA | CAI | CAM | CAO | 123.3° | 147.0° |
| OAA | CAI | CAM | CAQ | 58.2° | 32.9° |
| OAA | CAI | CAG | CAH | 4.7° | 4.2° |
| OAA | CAI | CAG | CAL | 53.4° | 112.6° |
| CAI | OAA | CAK | H9 | 174.6° | 78.6° |
| CAI | OAA | CAK | H10 | 55.2° | 158.7° |
| OAA | CAI | CAG | H12 | 112.3° | 119.5° |
| CAY | OAC | CAS | CAO | 0.0° | 0.3° |
| CAY | OAC | CAS | CAW | 179.3° | 180.0° |
| OAC | CAY | H1 | H2 | 120.0° | 120.0° |
| OAC | CAY | H1 | H3 | 120.0° | 120.0° |
| OAC | CAY | H2 | H3 | 120.0° | 120.0° |
| CAN | CAJ | CAH | CAK | 57.3° | 127.9° |
| CAN | CAJ | CAH | OAB | 86.4° | 119.5° |
| CAN | CAJ | CAH | H15 | 159.9° | 121.0° |
| CAN | CAJ | OAB | H15 | 130.5° | 121.1° |
| CAJ | CAN | CAR | CAV | 175.9° | 180.0° |
| CAN | CAJ | CAH | CAG | 169.3° | 123.8° |
| CAN | CAJ | OAB | CAL | 178.0° | 147.3° |
| CAN | CAJ | CAH | H11 | 57.0° | 0.4° |
| CAJ | CAN | CAP | H16 | 8.2° | 0.0° |
| CAJ | CAN | CAR | H17 | 4.1° | 0.1° |
| CAR | CAN | CAJ | CAH | 65.7° | 85.0° |
| CAR | CAN | CAJ | OAB | 6.0° | 33.0° |
| CAN | CAR | CAV | H17 | 180.0° | 180.0° |
| CAR | CAN | CAJ | H15 | 135.4° | 154.0° |
| CAR | CAN | CAP | H16 | 167.7° | 179.8° |
| CAN | CAR | CAV | H18 | 171.2° | 179.9° |
| CAK | CAH | CAJ | CAG | 133.4° | 108.3° |
| CAK | CAH | CAJ | H11 | 114.3° | 127.5° |
| CAK | CAH | CAJ | OAB | 143.7° | 112.6° |
| CAK | CAH | CAG | CAI | 36.1° | 18.7° |
| CAK | CAH | CAG | H11 | 114.7° | 122.4° |
| CAK | CAH | CAG | CAL | 179.8° | 94.6° |
| CAH | CAK | H9 | H10 | 133.2° | 122.7° |
| CAK | CAH | CAG | H12 | 71.9° | 142.3° |
| CAK | CAH | CAJ | H15 | 102.6° | 6.8° |
| OAC | CAS | CAO | CAW | 179.2° | 179.7° |
| OAC | CAS | CAO | CAM | 179.2° | 180.0° |
| OAC | CAS | CAW | OAE | 0.6° | 0.0° |
| OAC | CAS | CAW | CAU | 179.3° | 180.0° |
| CAS | OAC | CAY | H1 | 180.0° | 60.0° |
| CAS | OAC | CAY | H2 | 60.0° | 60.0° |
| CAS | OAC | CAY | H3 | 60.0° | 180.0° |
| OAC | CAS | CAO | H4 | 0.9° | 0.1° |
| CAH | CAJ | OAB | H15 | 109.1° | 119.5° |
| CAJ | CAH | CAG | CAI | 97.6° | 131.8° |
| CAJ | CAH | CAG | H11 | 111.6° | 124.4° |
| CAJ | CAH | CAG | CAL | 46.1° | 18.6° |
| CAH | CAJ | OAB | CAL | 61.6° | 27.9° |
| CAJ | CAH | CAK | H9 | 58.0° | 26.5° |
| CAJ | CAH | CAK | H10 | 171.8° | 96.2° |
| CAJ | CAH | CAG | H12 | 154.4° | 104.6° |
| OAB | CAJ | CAH | CAG | 82.9° | 4.3° |
| CAJ | OAB | CAL | CAG | 60.1° | 40.0° |
| OAB | CAJ | CAH | H11 | 29.3° | 119.9° |
| CAJ | OAB | CAL | H13 | 178.6° | 158.7° |
| CAJ | OAB | CAL | H14 | 61.1° | 78.6° |
| CAM | CAI | CAG | H8 | 117.0° | 120.9° |
| CAI | CAM | CAO | CAS | 178.4° | 180.0° |
| CAI | CAM | CAO | CAQ | 178.7° | 179.9° |
| CAM | CAI | CAG | CAH | 120.7° | 123.7° |
| CAI | CAM | CAQ | CAU | 177.6° | 179.7° |
| CAM | CAI | CAG | CAL | 178.8° | 127.9° |
| CAI | CAM | CAO | H4 | 1.6° | 0.1° |
| CAI | CAM | CAQ | H7 | 2.4° | 0.0° |
| CAM | CAI | CAG | H12 | 13.1° | 0.0° |
| CAG | CAI | CAM | CAO | 114.9° | 95.0° |
| CAG | CAI | CAM | CAQ | 63.6° | 85.0° |
| CAI | CAG | CAH | CAL | 143.7° | 113.2° |
| CAI | CAG | CAH | H12 | 107.9° | 123.6° |
| CAI | CAG | CAL | H12 | 165.6° | 127.5° |
| CAI | CAG | CAL | OAB | 64.2° | 145.2° |
| CAI | CAG | CAH | H11 | 150.7° | 103.8° |
| CAI | CAG | CAL | H13 | 174.5° | 96.2° |
| CAI | CAG | CAL | H14 | 57.0° | 26.4° |
| CAS | CAO | CAM | H4 | 180.0° | 179.9° |
| CAS | CAO | CAM | CAQ | 0.3° | 0.1° |
| CAO | CAS | CAW | OAE | 179.9° | 179.7° |
| CAO | CAS | CAW | CAU | 0.0° | 0.3° |
| CAM | CAO | CAS | CAW | 0.1° | 0.3° |
| CAO | CAM | CAQ | CAU | 0.8° | 0.3° |
| CAO | CAM | CAQ | H7 | 179.2° | 179.9° |
| CAO | CAM | CAI | H8 | 0.9° | 25.9° |
| CAS | CAW | OAE | CAU | 179.9° | 179.9° |
| CAS | CAW | CAU | CAQ | 0.5° | 0.1° |
| CAW | CAS | CAO | H4 | 179.9° | 179.8° |
| CAS | CAW | OAE | H5 | 180.0° | 90.1° |
| CAS | CAW | CAU | H6 | 179.5° | 180.0° |
| CAM | CAQ | CAU | CAW | 0.9° | 0.3° |
| CAM | CAQ | CAU | H7 | 180.0° | 179.7° |
| CAQ | CAM | CAO | H4 | 179.7° | 180.0° |
| CAM | CAQ | CAU | H6 | 179.1° | 179.7° |
| CAQ | CAM | CAI | H8 | 179.4° | 154.1° |
| CAH | CAG | CAL | H12 | 106.4° | 122.8° |
| CAH | CAG | CAL | OAB | 5.1° | 35.5° |
| CAH | CAG | CAI | H8 | 122.3° | 115.3° |
| CAG | CAH | CAK | H9 | 170.6° | 83.1° |
| CAG | CAH | CAK | H10 | 40.3° | 154.1° |
| CAH | CAG | CAL | H13 | 126.3° | 154.1° |
| CAH | CAG | CAL | H14 | 116.1° | 83.3° |
| CAG | CAH | CAJ | H15 | 30.8° | 115.2° |
| OAE | CAW | CAU | CAQ | 179.4° | 180.0° |
| OAE | CAW | CAU | H6 | 0.6° | 0.0° |
| CAW | CAU | CAQ | H6 | 180.0° | 179.9° |
| CAU | CAW | OAE | H5 | 0.1° | 90.0° |
| CAW | CAU | CAQ | H7 | 179.1° | 180.0° |
| CAG | CAL | OAB | H13 | 121.2° | 118.7° |
| CAG | CAL | OAB | H14 | 121.2° | 118.6° |
| CAL | CAG | CAI | H8 | 64.2° | 6.9° |
| CAL | CAG | CAH | H11 | 65.5° | 143.0° |
| CAG | CAL | H13 | H14 | 116.2° | 122.7° |
| OAB | CAL | CAG | H12 | 101.4° | 87.4° |
| OAB | CAL | H13 | H14 | 116.1° | 122.8° |
| CAL | OAB | CAJ | H15 | 47.5° | 91.6° |
| H1 | CAY | H2 | H3 | 120.0° | 120.0° |
| H6 | CAU | CAQ | H7 | 0.9° | 0.1° |
| H8 | CAI | CAG | H12 | 130.0° | 121.0° |
| H9 | CAK | CAH | H11 | 55.9° | 154.3° |
| H10 | CAK | CAH | H11 | 74.4° | 31.6° |
| H11 | CAH | CAG | H12 | 42.8° | 19.8° |
| H11 | CAH | CAJ | H15 | 143.1° | 120.6° |
| H12 | CAG | CAL | H13 | 19.9° | 31.3° |
| H12 | CAG | CAL | H14 | 137.4° | 153.9° |
| H17 | CAR | CAV | H18 | 8.8° | 0.0° |
| H20 | CAZ | H21 | H22 | 120.0° | 120.1° |
