0P5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAH | doub | 1.37Å | 1.39Å | Aromatic |
| CAI | CBG | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CBF | sing | 1.40Å | 1.39Å | Aromatic |
| CBG | CBF | doub | 1.41Å | 1.39Å | Aromatic |
| CBG | NAU | sing | 1.38Å | 1.33Å | Aromatic |
| CBF | NAR | sing | 1.36Å | 1.33Å | Aromatic |
| NAU | CBC | sing | 1.36Å | 1.33Å | Aromatic |
| NAR | CBC | doub | 1.30Å | 1.33Å | Aromatic |
| CBC | CAN | sing | 1.51Å | 1.52Å | |
| CAN | NAT | sing | 1.46Å | 1.47Å | |
| NAT | C6 | sing | 1.39Å | 1.32Å | |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| CAM | CAL | sing | 1.53Å | 1.52Å | |
| CAM | N | sing | 1.47Å | 1.49Å | |
| CAL | NAS | sing | 1.46Å | 1.48Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.38Å | 1.39Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | CA | sing | 1.47Å | 1.48Å | |
| NAS | C | sing | 1.34Å | 1.40Å | |
| C4 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | OAW | sing | 1.36Å | 1.35Å | |
| OAV | CAZ | sing | 1.36Å | 1.36Å | |
| OAV | CAA | sing | 1.43Å | 1.42Å | |
| C | CA | sing | 1.50Å | 1.52Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| CAZ | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| CAZ | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAY | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CL1 | sing | 1.74Å | 1.72Å | |
| CAY | CBD | doub | 1.39Å | 1.38Å | Aromatic |
| CAG | CBD | sing | 1.39Å | 1.39Å | Aromatic |
| CBD | OAW | sing | 1.36Å | 1.36Å | |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| CA | H8 | sing | 1.09Å | 1.10Å | |
| CA | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| NAS | H14 | sing | 0.97Å | 1.00Å | |
| NAT | H15 | sing | 0.97Å | 1.00Å | |
| CAN | H16 | sing | 1.09Å | 1.10Å | |
| CAN | H17 | sing | 1.09Å | 1.10Å | |
| NAU | H18 | sing | 0.97Å | 1.00Å | |
| CAI | H19 | sing | 1.08Å | 1.08Å | |
| CAE | H20 | sing | 1.08Å | 1.08Å | |
| CAD | H21 | sing | 1.08Å | 1.08Å | |
| CAH | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAE | CAI | 119.9° | 120.5° |
| CAE | CAD | CAH | 120.8° | 120.6° |
| CAD | CAE | H20 | 120.0° | 119.8° |
| CAE | CAD | H21 | 119.6° | 119.7° |
| CAE | CAI | CBG | 119.2° | 119.7° |
| CAE | CAI | H19 | 120.4° | 120.2° |
| CAI | CAE | H20 | 120.1° | 119.7° |
| CAD | CAH | CBF | 119.0° | 119.9° |
| CAH | CAD | H21 | 119.6° | 119.7° |
| CAD | CAH | H22 | 120.5° | 120.1° |
| CAI | CBG | CBF | 120.6° | 119.9° |
| CAI | CBG | NAU | 132.3° | 134.2° |
| CBG | CAI | H19 | 120.4° | 120.2° |
| CAH | CBF | CBG | 120.5° | 119.4° |
| CAH | CBF | NAR | 132.5° | 133.6° |
| CBF | CAH | H22 | 120.5° | 120.0° |
| CBF | CBG | NAU | 107.1° | 106.0° |
| CBG | CBF | NAR | 107.0° | 106.9° |
| CBG | NAU | CBC | 108.4° | 107.3° |
| CBG | NAU | H18 | 125.8° | 126.4° |
| CBF | NAR | CBC | 108.5° | 109.7° |
| NAU | CBC | NAR | 109.0° | 110.1° |
| NAU | CBC | CAN | 124.2° | 125.0° |
| CBC | NAU | H18 | 125.8° | 126.3° |
| NAR | CBC | CAN | 126.7° | 124.9° |
| CBC | CAN | NAT | 111.3° | 109.4° |
| CBC | CAN | H16 | 109.0° | 109.5° |
| CBC | CAN | H17 | 109.0° | 109.5° |
| CAN | NAT | C6 | 120.9° | 120.0° |
| CAN | NAT | H15 | 106.5° | 120.1° |
| NAT | CAN | H16 | 109.0° | 109.5° |
| NAT | CAN | H17 | 109.0° | 109.5° |
| NAT | C6 | N1 | 119.2° | 120.4° |
| NAT | C6 | C5 | 121.3° | 120.5° |
| C6 | NAT | H15 | 106.6° | 120.0° |
| N1 | C6 | C5 | 119.5° | 119.1° |
| C6 | N1 | C2 | 120.7° | 120.8° |
| C6 | C5 | C4 | 118.4° | 118.5° |
| C6 | C5 | H7 | 120.8° | 120.8° |
| N1 | C2 | N | 118.8° | 119.2° |
| N1 | C2 | N3 | 121.4° | 121.7° |
| CAL | CAM | N | 109.4° | 108.7° |
| CAM | CAL | NAS | 106.6° | 110.1° |
| CAL | CAM | H10 | 109.5° | 109.6° |
| CAL | CAM | H11 | 109.5° | 109.6° |
| CAM | CAL | H12 | 110.2° | 109.4° |
| CAM | CAL | H13 | 110.2° | 109.4° |
| CAM | N | C2 | 118.1° | 111.0° |
| CAM | N | CA | 122.7° | 110.2° |
| N | CAM | H10 | 109.5° | 109.5° |
| N | CAM | H11 | 109.5° | 109.6° |
| CAL | NAS | C | 119.8° | 122.9° |
| NAS | CAL | H12 | 110.2° | 109.4° |
| NAS | CAL | H13 | 110.2° | 109.4° |
| CAL | NAS | H14 | 120.1° | 118.5° |
| C5 | C4 | N3 | 119.4° | 119.1° |
| C5 | C4 | OAW | 123.9° | 120.5° |
| C4 | C5 | H7 | 120.8° | 120.7° |
| N | C2 | N3 | 119.7° | 119.1° |
| C2 | N | CA | 119.1° | 110.9° |
| C2 | N3 | C4 | 120.5° | 120.8° |
| N | CA | C | 109.2° | 109.9° |
| N | CA | H8 | 109.5° | 109.4° |
| N | CA | H9 | 109.5° | 109.4° |
| NAS | C | CA | 119.4° | 122.8° |
| NAS | C | O | 120.4° | 118.6° |
| C | NAS | H14 | 120.1° | 118.6° |
| N3 | C4 | OAW | 116.6° | 120.4° |
| C4 | OAW | CBD | 119.1° | 118.0° |
| CAZ | OAV | CAA | 110.2° | 117.0° |
| OAV | CAZ | CAJ | 121.0° | 120.0° |
| OAV | CAZ | CAF | 119.0° | 120.0° |
| OAV | CAA | H2 | 109.5° | 109.5° |
| OAV | CAA | H3 | 109.5° | 109.5° |
| OAV | CAA | H4 | 109.5° | 109.4° |
| CA | C | O | 120.2° | 118.6° |
| C | CA | H8 | 109.5° | 109.4° |
| C | CA | H9 | 109.5° | 109.3° |
| CAJ | CAZ | CAF | 120.0° | 120.0° |
| CAZ | CAJ | CAY | 119.3° | 120.0° |
| CAZ | CAJ | H1 | 120.4° | 120.0° |
| CAZ | CAF | CAG | 120.3° | 120.0° |
| CAZ | CAF | H5 | 119.9° | 120.0° |
| CAJ | CAY | CL1 | 121.2° | 120.0° |
| CAJ | CAY | CBD | 120.8° | 120.0° |
| CAY | CAJ | H1 | 120.4° | 120.0° |
| CAF | CAG | CBD | 119.4° | 120.0° |
| CAG | CAF | H5 | 119.9° | 120.0° |
| CAF | CAG | H6 | 120.3° | 120.0° |
| CL1 | CAY | CBD | 118.0° | 120.0° |
| CAY | CBD | CAG | 120.3° | 120.0° |
| CAY | CBD | OAW | 117.7° | 120.0° |
| CAG | CBD | OAW | 122.0° | 120.0° |
| CBD | CAG | H6 | 120.3° | 120.0° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H4 | 109.5° | 109.5° |
| H3 | CAA | H4 | 109.4° | 109.4° |
| H8 | CA | H9 | 109.5° | 109.4° |
| H10 | CAM | H11 | 109.5° | 109.7° |
| H12 | CAL | H13 | 109.5° | 109.2° |
| H16 | CAN | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAE | CAI | H20 | 180.0° | 180.0° |
| CAE | CAD | CAH | H21 | 180.0° | 180.0° |
| CAD | CAE | CAI | CBG | 0.3° | 0.0° |
| CAE | CAD | CAH | CBF | 0.7° | 0.0° |
| CAD | CAE | CAI | H19 | 179.8° | 180.0° |
| CAE | CAD | CAH | H22 | 179.3° | 180.0° |
| CAI | CAE | CAD | CAH | 0.5° | 0.0° |
| CAE | CAI | CBG | H19 | 180.0° | 180.0° |
| CAE | CAI | CBG | CBF | 0.3° | 0.0° |
| CAE | CAI | CBG | NAU | 179.8° | 179.7° |
| CAI | CAE | CAD | H21 | 179.5° | 180.0° |
| CAD | CAH | CBF | H22 | 180.0° | 180.0° |
| CAD | CAH | CBF | CBG | 0.8° | 0.0° |
| CAD | CAH | CBF | NAR | 179.7° | 180.0° |
| CAH | CAD | CAE | H20 | 179.5° | 179.9° |
| CAI | CBG | CBF | CAH | 0.6° | 0.0° |
| CAI | CBG | CBF | NAU | 179.9° | 179.7° |
| CAI | CBG | CBF | NAR | 179.8° | 180.0° |
| CAI | CBG | NAU | CBC | 179.7° | 179.7° |
| CAI | CBG | NAU | H18 | 0.3° | 0.3° |
| CBG | CAI | CAE | H20 | 179.8° | 180.0° |
| CAH | CBF | CBG | NAR | 179.6° | 180.0° |
| CAH | CBF | CBG | NAU | 179.5° | 179.7° |
| CAH | CBF | NAR | CBC | 179.6° | 179.6° |
| CBF | CAH | CAD | H21 | 179.3° | 180.0° |
| CBF | CBG | NAU | CBC | 0.2° | 0.0° |
| CBG | CBF | NAR | CBC | 0.0° | 0.4° |
| CBF | CBG | NAU | H18 | 179.8° | 179.9° |
| CBF | CBG | CAI | H19 | 179.7° | 179.9° |
| CBG | CBF | CAH | H22 | 179.2° | 180.0° |
| NAU | CBG | CBF | NAR | 0.1° | 0.3° |
| CBG | NAU | CBC | H18 | 180.0° | 179.9° |
| CBG | NAU | CBC | NAR | 0.3° | 0.3° |
| CBG | NAU | CBC | CAN | 179.7° | 180.0° |
| NAU | CBG | CAI | H19 | 0.2° | 0.3° |
| CBF | NAR | CBC | NAU | 0.2° | 0.4° |
| CBF | NAR | CBC | CAN | 179.8° | 179.9° |
| NAR | CBF | CAH | H22 | 0.3° | 0.0° |
| NAU | CBC | NAR | CAN | 180.0° | 179.7° |
| NAU | CBC | CAN | NAT | 146.8° | 95.0° |
| NAU | CBC | CAN | H16 | 92.9° | 25.0° |
| NAU | CBC | CAN | H17 | 26.5° | 145.0° |
| NAR | CBC | CAN | NAT | 33.2° | 85.3° |
| NAR | CBC | CAN | H16 | 87.1° | 154.7° |
| NAR | CBC | CAN | H17 | 153.5° | 34.7° |
| NAR | CBC | NAU | H18 | 179.8° | 179.8° |
| CBC | CAN | NAT | H16 | 120.3° | 120.0° |
| CBC | CAN | NAT | H17 | 120.3° | 120.0° |
| CBC | CAN | NAT | C6 | 95.6° | 180.0° |
| CBC | CAN | NAT | H15 | 26.0° | 0.0° |
| CBC | CAN | H16 | H17 | 119.2° | 120.0° |
| CAN | CBC | NAU | H18 | 0.3° | 0.1° |
| CAN | NAT | C6 | H15 | 121.6° | 179.9° |
| CAN | NAT | C6 | N1 | 4.8° | 180.0° |
| CAN | NAT | C6 | C5 | 175.4° | 0.9° |
| NAT | CAN | H16 | H17 | 119.1° | 120.0° |
| NAT | C6 | N1 | C5 | 179.9° | 179.1° |
| NAT | C6 | N1 | C2 | 179.9° | 179.9° |
| NAT | C6 | C5 | C4 | 179.8° | 179.7° |
| NAT | C6 | C5 | H7 | 0.2° | 0.3° |
| C6 | NAT | CAN | H16 | 144.1° | 60.0° |
| C6 | NAT | CAN | H17 | 24.7° | 60.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.6° |
| C6 | N1 | C2 | N | 179.0° | 179.4° |
| C6 | N1 | C2 | N3 | 0.3° | 0.7° |
| N1 | C6 | C5 | H7 | 179.6° | 179.4° |
| N1 | C6 | NAT | H15 | 126.4° | 0.0° |
| C5 | C6 | N1 | C2 | 0.0° | 1.0° |
| C6 | C5 | C4 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.4° | 0.0° |
| C6 | C5 | C4 | OAW | 179.3° | 179.7° |
| C5 | C6 | NAT | H15 | 53.8° | 179.1° |
| N1 | C2 | N | CAM | 13.9° | 170.3° |
| N1 | C2 | N | N3 | 178.7° | 179.9° |
| N1 | C2 | N | CA | 168.5° | 66.7° |
| N1 | C2 | N3 | C4 | 0.3° | 0.1° |
| CAL | CAM | N | H10 | 120.0° | 119.7° |
| CAL | CAM | N | H11 | 120.0° | 119.8° |
| CAM | CAL | NAS | H12 | 119.6° | 120.2° |
| CAM | CAL | NAS | H13 | 119.5° | 120.2° |
| CAL | CAM | N | C2 | 154.1° | 167.7° |
| CAL | CAM | N | CA | 28.4° | 69.0° |
| CAM | CAL | NAS | C | 47.1° | 18.2° |
| CAL | CAM | H10 | H11 | 120.1° | 120.4° |
| CAM | CAL | H12 | H13 | 121.3° | 119.7° |
| CAM | CAL | NAS | H14 | 133.0° | 161.8° |
| N | CAM | CAL | NAS | 58.5° | 50.3° |
| CAM | N | C2 | CA | 177.6° | 123.0° |
| CAM | N | C2 | N3 | 164.9° | 9.6° |
| CAM | N | CA | C | 17.1° | 50.3° |
| CAM | N | CA | H8 | 137.0° | 170.5° |
| CAM | N | CA | H9 | 102.9° | 69.7° |
| N | CAM | H10 | H11 | 120.1° | 120.4° |
| N | CAM | CAL | H12 | 61.0° | 170.5° |
| N | CAM | CAL | H13 | 178.1° | 69.9° |
| CAL | NAS | C | H14 | 180.0° | 180.0° |
| CAL | NAS | C | CA | 0.3° | 1.7° |
| CAL | NAS | C | O | 179.6° | 178.3° |
| NAS | CAL | CAM | H10 | 61.4° | 69.4° |
| NAS | CAL | CAM | H11 | 178.5° | 170.1° |
| NAS | CAL | H12 | H13 | 121.4° | 119.7° |
| C5 | C4 | N3 | C2 | 0.1° | 0.3° |
| C5 | C4 | N3 | OAW | 179.0° | 179.7° |
| C5 | C4 | OAW | CBD | 13.6° | 174.1° |
| N | C2 | N3 | C4 | 179.0° | 179.9° |
| C2 | N | CA | C | 160.5° | 173.7° |
| C2 | N | CA | H8 | 40.5° | 66.1° |
| C2 | N | CA | H9 | 79.6° | 53.7° |
| C2 | N | CAM | H10 | 86.0° | 72.6° |
| C2 | N | CAM | H11 | 34.1° | 47.9° |
| N3 | C2 | N | CA | 12.8° | 113.4° |
| C2 | N3 | C4 | OAW | 179.1° | 180.0° |
| N | CA | C | NAS | 32.8° | 17.2° |
| N | CA | C | H8 | 120.0° | 120.2° |
| N | CA | C | H9 | 119.9° | 120.0° |
| N | CA | C | O | 147.9° | 162.8° |
| N | CA | H8 | H9 | 120.1° | 119.8° |
| CA | N | CAM | H10 | 91.6° | 50.8° |
| CA | N | CAM | H11 | 148.3° | 171.2° |
| NAS | C | CA | O | 179.2° | 180.0° |
| NAS | C | CA | H8 | 152.8° | 137.4° |
| NAS | C | CA | H9 | 87.1° | 102.9° |
| C | NAS | CAL | H12 | 72.5° | 138.4° |
| C | NAS | CAL | H13 | 166.6° | 102.0° |
| N3 | C4 | OAW | CBD | 167.4° | 5.6° |
| N3 | C4 | C5 | H7 | 179.6° | 180.0° |
| C4 | OAW | CBD | CAY | 97.2° | 83.6° |
| C4 | OAW | CBD | CAG | 84.4° | 96.1° |
| OAW | C4 | C5 | H7 | 0.6° | 0.3° |
| OAV | CAZ | CAJ | CAF | 179.3° | 180.0° |
| OAV | CAZ | CAJ | CAY | 180.0° | 180.0° |
| OAV | CAZ | CAF | CAG | 179.8° | 180.0° |
| OAV | CAZ | CAJ | H1 | 0.0° | 0.0° |
| CAZ | OAV | CAA | H2 | 180.0° | 60.0° |
| CAZ | OAV | CAA | H3 | 60.0° | 180.0° |
| CAZ | OAV | CAA | H4 | 60.0° | 60.1° |
| OAV | CAZ | CAF | H5 | 0.2° | 0.0° |
| CAA | OAV | CAZ | CAJ | 21.9° | 179.9° |
| CAA | OAV | CAZ | CAF | 158.8° | 0.0° |
| OAV | CAA | H2 | H3 | 120.0° | 120.0° |
| OAV | CAA | H2 | H4 | 120.0° | 120.0° |
| OAV | CAA | H3 | H4 | 120.0° | 119.9° |
| C | CA | H8 | H9 | 120.1° | 119.7° |
| CA | C | NAS | H14 | 179.7° | 178.3° |
| O | C | CA | H8 | 28.0° | 42.6° |
| O | C | CA | H9 | 92.1° | 77.2° |
| O | C | NAS | H14 | 0.4° | 1.7° |
| CAZ | CAJ | CAY | H1 | 180.0° | 180.0° |
| CAJ | CAZ | CAF | CAG | 0.9° | 0.0° |
| CAZ | CAJ | CAY | CL1 | 179.3° | 180.0° |
| CAZ | CAJ | CAY | CBD | 0.5° | 0.3° |
| CAJ | CAZ | CAF | H5 | 179.1° | 180.0° |
| CAF | CAZ | CAJ | CAY | 0.6° | 0.0° |
| CAZ | CAF | CAG | H5 | 180.0° | 180.0° |
| CAZ | CAF | CAG | CBD | 1.0° | 0.3° |
| CAF | CAZ | CAJ | H1 | 179.4° | 180.0° |
| CAZ | CAF | CAG | H6 | 179.0° | 180.0° |
| CAJ | CAY | CL1 | CBD | 178.9° | 179.7° |
| CAJ | CAY | CBD | CAG | 0.6° | 0.5° |
| CAJ | CAY | CBD | OAW | 179.1° | 179.8° |
| CAF | CAG | CBD | CAY | 0.8° | 0.6° |
| CAF | CAG | CBD | H6 | 180.0° | 179.7° |
| CAF | CAG | CBD | OAW | 179.2° | 179.8° |
| CL1 | CAY | CBD | CAG | 179.5° | 179.7° |
| CL1 | CAY | CBD | OAW | 2.1° | 0.1° |
| CL1 | CAY | CAJ | H1 | 0.6° | 0.0° |
| CAY | CBD | CAG | OAW | 178.4° | 179.7° |
| CBD | CAY | CAJ | H1 | 179.5° | 179.8° |
| CAY | CBD | CAG | H6 | 179.1° | 179.8° |
| CBD | CAG | CAF | H5 | 179.0° | 179.7° |
| OAW | CBD | CAG | H6 | 0.8° | 0.1° |
| H2 | CAA | H3 | H4 | 120.0° | 120.0° |
| H5 | CAF | CAG | H6 | 1.0° | 0.0° |
| H10 | CAM | CAL | H12 | 179.0° | 50.8° |
| H10 | CAM | CAL | H13 | 58.1° | 170.4° |
| H11 | CAM | CAL | H12 | 59.0° | 69.7° |
| H11 | CAM | CAL | H13 | 61.9° | 49.9° |
| H12 | CAL | NAS | H14 | 107.5° | 41.6° |
| H13 | CAL | NAS | H14 | 13.4° | 78.0° |
| H15 | NAT | CAN | H16 | 94.3° | 120.0° |
| H15 | NAT | CAN | H17 | 146.3° | 120.0° |
| H19 | CAI | CAE | H20 | 0.2° | 0.0° |
| H20 | CAE | CAD | H21 | 0.5° | 0.0° |
| H21 | CAD | CAH | H22 | 0.7° | 0.0° |
