D1C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAI | SAH | sing | 1.66Å | 1.62Å | |
| OAK | SAH | doub | 1.42Å | 1.53Å | |
| SAH | OAJ | doub | 1.42Å | 1.54Å | |
| SAH | CAE | sing | 1.76Å | 1.69Å | |
| CAE | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAB | doub | 1.38Å | 1.40Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.41Å | Aromatic |
| CAB | CAA | sing | 1.51Å | 1.41Å | |
| CAA | NAL | sing | 1.47Å | 1.47Å | |
| NAL | SBA | sing | 1.66Å | 1.81Å | |
| SBA | OBB | doub | 1.42Å | 1.53Å | |
| SBA | OBC | doub | 1.42Å | 1.54Å | |
| SBA | NAZ | sing | 1.66Å | 1.41Å | |
| CAX | NAZ | sing | 1.46Å | 1.46Å | |
| CAX | CAW | sing | 1.53Å | 1.49Å | |
| CAW | CAV | sing | 1.53Å | 1.54Å | |
| CAW | NAY | sing | 1.47Å | 1.47Å | |
| CAV | CAP | sing | 1.51Å | 1.38Å | |
| CAO | CAP | doub | 1.38Å | 1.38Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.38Å | Aromatic |
| CAP | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| FAU | CAN | sing | 1.35Å | 1.28Å | |
| CAN | CAM | doub | 1.39Å | 1.37Å | Aromatic |
| CAQ | FAS | sing | 1.35Å | 1.38Å | |
| CAQ | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | FAT | sing | 1.35Å | 1.32Å | |
| CAR | H1 | sing | 1.08Å | 1.08Å | |
| CAO | H2 | sing | 1.08Å | 1.08Å | |
| CAV | H3 | sing | 1.09Å | 1.10Å | |
| CAV | H4 | sing | 1.09Å | 1.10Å | |
| CAW | H5 | sing | 1.09Å | 1.10Å | |
| NAY | H6 | sing | 1.01Å | 1.00Å | |
| NAY | H7 | sing | 1.01Å | 1.00Å | |
| CAX | H9 | sing | 1.09Å | 1.10Å | |
| CAX | H10 | sing | 1.09Å | 1.10Å | |
| NAZ | H11 | sing | 0.97Å | 1.00Å | |
| NAL | H12 | sing | 0.97Å | 1.00Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAC | H15 | sing | 1.08Å | 1.08Å | |
| CAD | H16 | sing | 1.08Å | 1.08Å | |
| NAI | H17 | sing | 0.97Å | 1.00Å | |
| NAI | H18 | sing | 0.97Å | 1.00Å | |
| CAF | H19 | sing | 1.08Å | 1.08Å | |
| CAG | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAI | SAH | OAK | 109.3° | 106.4° |
| NAI | SAH | OAJ | 110.3° | 106.4° |
| NAI | SAH | CAE | 109.0° | 107.2° |
| SAH | NAI | H17 | 109.5° | 120.0° |
| SAH | NAI | H18 | 109.5° | 120.0° |
| OAK | SAH | OAJ | 110.5° | 123.2° |
| OAK | SAH | CAE | 108.8° | 106.4° |
| OAJ | SAH | CAE | 108.8° | 106.4° |
| SAH | CAE | CAF | 117.9° | 120.0° |
| SAH | CAE | CAD | 120.0° | 120.0° |
| CAF | CAE | CAD | 122.1° | 120.0° |
| CAE | CAF | CAG | 119.3° | 120.0° |
| CAE | CAF | H19 | 120.3° | 120.0° |
| CAE | CAD | CAC | 118.4° | 120.0° |
| CAE | CAD | H16 | 120.8° | 120.0° |
| CAF | CAG | CAB | 119.8° | 120.0° |
| CAG | CAF | H19 | 120.3° | 120.0° |
| CAF | CAG | H20 | 120.1° | 120.0° |
| CAD | CAC | CAB | 120.0° | 120.0° |
| CAD | CAC | H15 | 120.0° | 120.0° |
| CAC | CAD | H16 | 120.8° | 120.0° |
| CAG | CAB | CAC | 120.4° | 120.0° |
| CAG | CAB | CAA | 119.6° | 120.0° |
| CAB | CAG | H20 | 120.1° | 120.0° |
| CAC | CAB | CAA | 120.0° | 120.0° |
| CAB | CAC | H15 | 120.0° | 120.0° |
| CAB | CAA | NAL | 112.6° | 109.4° |
| CAB | CAA | H13 | 108.7° | 109.5° |
| CAB | CAA | H14 | 108.7° | 109.5° |
| CAA | NAL | SBA | 112.5° | 120.0° |
| CAA | NAL | H12 | 108.7° | 120.0° |
| NAL | CAA | H13 | 108.7° | 109.5° |
| NAL | CAA | H14 | 108.7° | 109.5° |
| NAL | SBA | OBB | 114.0° | 106.4° |
| NAL | SBA | OBC | 111.5° | 106.3° |
| NAL | SBA | NAZ | 108.9° | 107.2° |
| SBA | NAL | H12 | 108.7° | 120.1° |
| OBB | SBA | OBC | 107.3° | 123.1° |
| OBB | SBA | NAZ | 106.6° | 106.5° |
| OBC | SBA | NAZ | 108.3° | 106.4° |
| SBA | NAZ | CAX | 108.3° | 120.1° |
| SBA | NAZ | H11 | 109.8° | 119.9° |
| NAZ | CAX | CAW | 104.6° | 109.5° |
| NAZ | CAX | H9 | 110.7° | 109.4° |
| NAZ | CAX | H10 | 110.7° | 109.5° |
| CAX | NAZ | H11 | 109.8° | 120.0° |
| CAX | CAW | CAV | 104.9° | 109.5° |
| CAX | CAW | NAY | 108.4° | 109.5° |
| CAX | CAW | H5 | 110.2° | 109.5° |
| CAW | CAX | H9 | 110.7° | 109.5° |
| CAW | CAX | H10 | 110.7° | 109.5° |
| CAV | CAW | NAY | 113.2° | 109.5° |
| CAW | CAV | CAP | 111.5° | 109.5° |
| CAW | CAV | H3 | 109.0° | 109.4° |
| CAW | CAV | H4 | 109.0° | 109.5° |
| CAV | CAW | H5 | 109.5° | 109.4° |
| NAY | CAW | H5 | 110.5° | 109.5° |
| CAW | NAY | H6 | 109.5° | 111.0° |
| CAW | NAY | H7 | 109.5° | 111.0° |
| CAV | CAP | CAO | 118.7° | 119.9° |
| CAV | CAP | CAQ | 119.5° | 120.0° |
| CAP | CAV | H3 | 109.0° | 109.5° |
| CAP | CAV | H4 | 109.0° | 109.6° |
| CAP | CAO | CAN | 118.0° | 120.0° |
| CAO | CAP | CAQ | 121.8° | 120.1° |
| CAP | CAO | H2 | 121.0° | 120.0° |
| CAO | CAN | FAU | 122.8° | 120.0° |
| CAO | CAN | CAM | 121.0° | 120.0° |
| CAN | CAO | H2 | 121.0° | 119.9° |
| CAP | CAQ | FAS | 119.9° | 120.0° |
| CAP | CAQ | CAR | 119.6° | 120.0° |
| FAU | CAN | CAM | 116.2° | 120.0° |
| CAN | CAM | CAR | 121.2° | 120.0° |
| CAN | CAM | FAT | 115.5° | 120.0° |
| FAS | CAQ | CAR | 120.5° | 120.0° |
| CAQ | CAR | CAM | 118.4° | 120.0° |
| CAQ | CAR | H1 | 120.8° | 120.0° |
| CAR | CAM | FAT | 123.3° | 120.0° |
| CAM | CAR | H1 | 120.8° | 120.0° |
| H3 | CAV | H4 | 109.5° | 109.4° |
| H6 | NAY | H7 | 109.5° | 111.1° |
| H9 | CAX | H10 | 109.5° | 109.4° |
| H13 | CAA | H14 | 109.5° | 109.5° |
| H17 | NAI | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAI | SAH | OAK | OAJ | 121.6° | 122.9° |
| NAI | SAH | OAK | CAE | 118.9° | 114.1° |
| NAI | SAH | OAJ | CAE | 119.5° | 114.1° |
| NAI | SAH | CAE | CAF | 108.2° | 90.0° |
| NAI | SAH | CAE | CAD | 71.8° | 89.7° |
| SAH | NAI | H17 | H18 | 120.0° | 180.0° |
| OAK | SAH | OAJ | CAE | 119.4° | 123.0° |
| OAK | SAH | CAE | CAF | 10.9° | 23.6° |
| OAK | SAH | CAE | CAD | 169.1° | 156.7° |
| OAK | SAH | NAI | H17 | 180.0° | 66.5° |
| OAK | SAH | NAI | H18 | 60.0° | 113.5° |
| OAJ | SAH | CAE | CAF | 131.4° | 156.5° |
| OAJ | SAH | CAE | CAD | 48.6° | 23.8° |
| OAJ | SAH | NAI | H17 | 58.3° | 66.5° |
| OAJ | SAH | NAI | H18 | 178.2° | 113.6° |
| SAH | CAE | CAF | CAD | 180.0° | 179.7° |
| SAH | CAE | CAF | CAG | 179.8° | 180.0° |
| SAH | CAE | CAD | CAC | 180.0° | 179.7° |
| SAH | CAE | CAD | H16 | 0.0° | 0.3° |
| CAE | SAH | NAI | H17 | 61.2° | 180.0° |
| CAE | SAH | NAI | H18 | 58.8° | 0.0° |
| SAH | CAE | CAF | H19 | 0.2° | 0.3° |
| CAE | CAF | CAG | H19 | 180.0° | 179.7° |
| CAF | CAE | CAD | CAC | 0.0° | 0.0° |
| CAE | CAF | CAG | CAB | 0.2° | 0.6° |
| CAF | CAE | CAD | H16 | 180.0° | 180.0° |
| CAE | CAF | CAG | H20 | 179.8° | 180.0° |
| CAD | CAE | CAF | CAG | 0.1° | 0.3° |
| CAE | CAD | CAC | H16 | 180.0° | 180.0° |
| CAE | CAD | CAC | CAB | 0.1° | 0.0° |
| CAE | CAD | CAC | H15 | 179.9° | 180.0° |
| CAD | CAE | CAF | H19 | 179.9° | 180.0° |
| CAF | CAG | CAB | H20 | 180.0° | 179.4° |
| CAF | CAG | CAB | CAC | 0.1° | 0.6° |
| CAF | CAG | CAB | CAA | 180.0° | 179.7° |
| CAD | CAC | CAB | CAG | 0.0° | 0.3° |
| CAD | CAC | CAB | H15 | 180.0° | 180.0° |
| CAD | CAC | CAB | CAA | 179.9° | 180.0° |
| CAG | CAB | CAC | CAA | 179.9° | 179.7° |
| CAG | CAB | CAA | NAL | 27.3° | 90.3° |
| CAG | CAB | CAA | H13 | 93.2° | 149.7° |
| CAG | CAB | CAA | H14 | 147.7° | 29.7° |
| CAG | CAB | CAC | H15 | 180.0° | 179.7° |
| CAB | CAG | CAF | H19 | 179.8° | 179.7° |
| CAC | CAB | CAA | NAL | 152.9° | 90.0° |
| CAC | CAB | CAA | H13 | 86.6° | 30.0° |
| CAC | CAB | CAA | H14 | 32.4° | 150.0° |
| CAB | CAC | CAD | H16 | 179.9° | 180.0° |
| CAC | CAB | CAG | H20 | 179.8° | 180.0° |
| CAB | CAA | NAL | H13 | 120.5° | 120.0° |
| CAB | CAA | NAL | H14 | 120.5° | 120.0° |
| CAB | CAA | NAL | SBA | 103.7° | 165.0° |
| CAB | CAA | NAL | H12 | 16.7° | 15.0° |
| CAB | CAA | H13 | H14 | 118.6° | 120.0° |
| CAA | CAB | CAC | H15 | 0.1° | 0.0° |
| CAA | CAB | CAG | H20 | 0.0° | 0.3° |
| CAA | NAL | SBA | H12 | 120.5° | 179.9° |
| CAA | NAL | SBA | OBB | 28.5° | 48.6° |
| CAA | NAL | SBA | OBC | 150.3° | 178.5° |
| CAA | NAL | SBA | NAZ | 90.3° | 65.0° |
| NAL | CAA | H13 | H14 | 118.6° | 120.0° |
| NAL | SBA | OBB | OBC | 124.0° | 122.8° |
| NAL | SBA | OBB | NAZ | 120.2° | 114.1° |
| NAL | SBA | OBC | NAZ | 119.8° | 114.1° |
| NAL | SBA | NAZ | CAX | 29.8° | 65.0° |
| NAL | SBA | NAZ | H11 | 90.0° | 115.0° |
| SBA | NAL | CAA | H13 | 135.8° | 75.0° |
| SBA | NAL | CAA | H14 | 16.7° | 45.0° |
| OBB | SBA | OBC | NAZ | 114.7° | 123.1° |
| OBB | SBA | NAZ | CAX | 153.2° | 178.5° |
| OBB | SBA | NAZ | H11 | 33.4° | 1.5° |
| OBB | SBA | NAL | H12 | 91.9° | 131.5° |
| OBC | SBA | NAZ | CAX | 91.6° | 48.5° |
| OBC | SBA | NAZ | H11 | 148.5° | 131.5° |
| OBC | SBA | NAL | H12 | 29.8° | 1.4° |
| SBA | NAZ | CAX | H11 | 119.8° | 180.0° |
| SBA | NAZ | CAX | CAW | 172.9° | 165.0° |
| SBA | NAZ | CAX | H9 | 53.6° | 45.0° |
| SBA | NAZ | CAX | H10 | 67.9° | 75.0° |
| NAZ | SBA | NAL | H12 | 149.2° | 114.9° |
| NAZ | CAX | CAW | H9 | 119.3° | 120.0° |
| NAZ | CAX | CAW | H10 | 119.2° | 120.0° |
| NAZ | CAX | CAW | CAV | 54.9° | 175.0° |
| NAZ | CAX | CAW | NAY | 66.3° | 55.0° |
| NAZ | CAX | CAW | H5 | 172.6° | 65.1° |
| NAZ | CAX | H9 | H10 | 122.3° | 120.0° |
| CAX | CAW | CAV | NAY | 118.0° | 120.1° |
| CAX | CAW | CAV | H5 | 118.2° | 120.0° |
| CAX | CAW | NAY | H5 | 120.9° | 120.0° |
| CAX | CAW | CAV | CAP | 178.3° | 175.0° |
| CAX | CAW | CAV | H3 | 58.0° | 65.0° |
| CAX | CAW | CAV | H4 | 61.4° | 54.9° |
| CAX | CAW | NAY | H6 | 180.0° | 60.0° |
| CAX | CAW | NAY | H7 | 60.0° | 64.0° |
| CAW | CAX | H9 | H10 | 122.2° | 120.0° |
| CAW | CAX | NAZ | H11 | 67.3° | 15.1° |
| CAV | CAW | NAY | H5 | 123.2° | 119.9° |
| CAW | CAV | CAP | H3 | 120.3° | 120.0° |
| CAW | CAV | CAP | H4 | 120.3° | 120.0° |
| CAW | CAV | CAP | CAO | 94.9° | 100.1° |
| CAW | CAV | CAP | CAQ | 84.7° | 80.5° |
| CAW | CAV | H3 | H4 | 119.1° | 119.9° |
| CAV | CAW | NAY | H6 | 64.1° | 60.0° |
| CAV | CAW | NAY | H7 | 55.9° | 175.9° |
| CAV | CAW | CAX | H9 | 174.1° | 55.0° |
| CAV | CAW | CAX | H10 | 64.4° | 64.9° |
| NAY | CAW | CAV | CAP | 63.7° | 65.0° |
| NAY | CAW | CAV | H3 | 176.0° | 55.0° |
| NAY | CAW | CAV | H4 | 56.6° | 174.9° |
| CAW | NAY | H6 | H7 | 120.0° | 124.0° |
| NAY | CAW | CAX | H9 | 52.9° | 65.0° |
| NAY | CAW | CAX | H10 | 174.4° | 175.0° |
| CAV | CAP | CAO | CAQ | 179.6° | 179.4° |
| CAV | CAP | CAO | CAN | 178.9° | 180.0° |
| CAV | CAP | CAQ | FAS | 0.0° | 0.3° |
| CAV | CAP | CAQ | CAR | 179.1° | 180.0° |
| CAV | CAP | CAO | H2 | 1.1° | 0.6° |
| CAP | CAV | H3 | H4 | 119.1° | 120.1° |
| CAP | CAV | CAW | H5 | 60.1° | 55.0° |
| CAP | CAO | CAN | H2 | 180.0° | 179.4° |
| CAP | CAO | CAN | FAU | 179.5° | 179.7° |
| CAP | CAO | CAN | CAM | 0.4° | 0.3° |
| CAO | CAP | CAQ | FAS | 179.6° | 179.7° |
| CAO | CAP | CAQ | CAR | 0.5° | 0.6° |
| CAO | CAP | CAV | H3 | 25.4° | 140.0° |
| CAO | CAP | CAV | H4 | 144.8° | 19.9° |
| CAN | CAO | CAP | CAQ | 0.7° | 0.6° |
| CAO | CAN | FAU | CAM | 180.0° | 180.0° |
| CAO | CAN | CAM | CAR | 0.1° | 0.0° |
| CAO | CAN | CAM | FAT | 179.3° | 180.0° |
| CAP | CAQ | FAS | CAR | 179.1° | 179.7° |
| CAP | CAQ | CAR | CAM | 0.0° | 0.3° |
| CAP | CAQ | CAR | H1 | 179.9° | 179.8° |
| CAQ | CAP | CAO | H2 | 179.2° | 180.0° |
| CAQ | CAP | CAV | H3 | 155.0° | 39.4° |
| CAQ | CAP | CAV | H4 | 35.6° | 159.5° |
| FAU | CAN | CAM | CAR | 180.0° | 180.0° |
| FAU | CAN | CAM | FAT | 0.7° | 0.0° |
| FAU | CAN | CAO | H2 | 0.5° | 0.3° |
| CAN | CAM | CAR | CAQ | 0.3° | 0.0° |
| CAN | CAM | CAR | FAT | 179.2° | 180.0° |
| CAN | CAM | CAR | H1 | 179.6° | 180.0° |
| CAM | CAN | CAO | H2 | 179.5° | 179.7° |
| FAS | CAQ | CAR | CAM | 179.1° | 180.0° |
| FAS | CAQ | CAR | H1 | 1.0° | 0.0° |
| CAQ | CAR | CAM | H1 | 180.0° | 179.9° |
| CAQ | CAR | CAM | FAT | 179.5° | 180.0° |
| FAT | CAM | CAR | H1 | 0.5° | 0.1° |
| H3 | CAV | CAW | H5 | 60.2° | 175.0° |
| H4 | CAV | CAW | H5 | 179.6° | 65.1° |
| H5 | CAW | NAY | H6 | 59.1° | 179.9° |
| H5 | CAW | NAY | H7 | 179.1° | 56.0° |
| H5 | CAW | CAX | H9 | 68.1° | 175.0° |
| H5 | CAW | CAX | H10 | 53.4° | 55.0° |
| H9 | CAX | NAZ | H11 | 173.5° | 135.0° |
| H10 | CAX | NAZ | H11 | 51.9° | 105.0° |
| H12 | NAL | CAA | H13 | 103.7° | 105.0° |
| H12 | NAL | CAA | H14 | 137.2° | 135.0° |
| H15 | CAC | CAD | H16 | 0.1° | 0.0° |
| H19 | CAF | CAG | H20 | 0.2° | 0.3° |
