E0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAU | CAT | sing | 1.53Å | 1.50Å | |
| CAU | NAO | sing | 1.47Å | 1.49Å | |
| CAA | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.36Å | Aromatic |
| CAT | CAS | sing | 1.53Å | 1.55Å | |
| NAO | CAQ | sing | 1.47Å | 1.50Å | |
| NAO | C | sing | 1.35Å | 1.36Å | |
| CAB | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | N | sing | 1.46Å | 1.50Å | |
| CAS | CAR | sing | 1.53Å | 1.55Å | |
| CAQ | CAR | sing | 1.53Å | 1.50Å | |
| CAE | N | sing | 1.38Å | 1.33Å | Aromatic |
| CAE | CAD | doub | 1.40Å | 1.35Å | Aromatic |
| C | O | doub | 1.21Å | 1.23Å | |
| N | CAH | sing | 1.35Å | 1.34Å | Aromatic |
| OAX | CAV | doub | 1.21Å | 1.26Å | |
| CAR | CAV | sing | 1.51Å | 1.55Å | |
| CAC | CAD | sing | 1.39Å | 1.35Å | Aromatic |
| CAD | CAG | sing | 1.48Å | 1.37Å | Aromatic |
| CAV | OAW | sing | 1.34Å | 1.23Å | |
| CAH | CAG | doub | 1.38Å | 1.34Å | Aromatic |
| CAG | CAK | sing | 1.42Å | 1.39Å | |
| CAK | OAM | doub | 1.21Å | 1.24Å | |
| CAK | CAL | sing | 1.51Å | 1.53Å | |
| OAW | H1 | sing | 0.97Å | 0.95Å | |
| CAR | H2 | sing | 1.09Å | 1.10Å | |
| CAQ | H3 | sing | 1.09Å | 1.10Å | |
| CAQ | H4 | sing | 1.09Å | 1.10Å | |
| CAS | H5 | sing | 1.09Å | 1.10Å | |
| CAS | H6 | sing | 1.09Å | 1.10Å | |
| CAT | H7 | sing | 1.09Å | 1.10Å | |
| CAT | H8 | sing | 1.09Å | 1.10Å | |
| CAU | H9 | sing | 1.09Å | 1.10Å | |
| CAU | H10 | sing | 1.09Å | 1.10Å | |
| CA | H11 | sing | 1.09Å | 1.10Å | |
| CA | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAF | H14 | sing | 1.08Å | 1.08Å | |
| CAA | H15 | sing | 1.08Å | 1.08Å | |
| CAB | H16 | sing | 1.08Å | 1.08Å | |
| CAC | H17 | sing | 1.08Å | 1.08Å | |
| CAL | H18 | sing | 1.09Å | 1.10Å | |
| CAL | H19 | sing | 1.09Å | 1.10Å | |
| CAL | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAT | CAU | NAO | 108.7° | 108.7° |
| CAU | CAT | CAS | 109.2° | 109.3° |
| CAU | CAT | H7 | 109.5° | 109.5° |
| CAU | CAT | H8 | 109.5° | 109.5° |
| CAT | CAU | H9 | 109.7° | 109.6° |
| CAT | CAU | H10 | 109.6° | 109.6° |
| CAU | NAO | CAQ | 112.9° | 118.7° |
| CAU | NAO | C | 124.8° | 120.6° |
| NAO | CAU | H9 | 109.7° | 109.6° |
| NAO | CAU | H10 | 109.7° | 109.6° |
| CAF | CAA | CAB | 119.0° | 120.7° |
| CAA | CAF | CAE | 120.6° | 119.9° |
| CAA | CAF | H14 | 119.7° | 120.1° |
| CAF | CAA | H15 | 120.5° | 119.7° |
| CAA | CAB | CAC | 117.5° | 120.2° |
| CAB | CAA | H15 | 120.5° | 119.6° |
| CAA | CAB | H16 | 121.3° | 119.9° |
| CAF | CAE | N | 129.8° | 133.1° |
| CAF | CAE | CAD | 121.7° | 119.3° |
| CAE | CAF | H14 | 119.7° | 120.0° |
| CAT | CAS | CAR | 108.8° | 109.5° |
| CAT | CAS | H5 | 109.6° | 109.5° |
| CAT | CAS | H6 | 109.6° | 109.5° |
| CAS | CAT | H7 | 109.5° | 109.5° |
| CAS | CAT | H8 | 109.5° | 109.5° |
| CAQ | NAO | C | 122.2° | 120.7° |
| NAO | CAQ | CAR | 107.4° | 108.8° |
| NAO | CAQ | H3 | 110.0° | 109.6° |
| NAO | CAQ | H4 | 110.0° | 109.7° |
| NAO | C | CA | 116.1° | 120.1° |
| NAO | C | O | 123.1° | 119.9° |
| CAB | CAC | CAD | 122.5° | 119.7° |
| CAC | CAB | H16 | 121.2° | 119.9° |
| CAB | CAC | H17 | 118.7° | 120.1° |
| C | CA | N | 110.4° | 109.5° |
| CA | C | O | 120.8° | 120.0° |
| C | CA | H11 | 109.2° | 109.4° |
| C | CA | H12 | 109.2° | 109.5° |
| CA | N | CAE | 127.2° | 124.6° |
| CA | N | CAH | 124.7° | 124.6° |
| N | CA | H11 | 109.2° | 109.5° |
| N | CA | H12 | 109.2° | 109.5° |
| CAS | CAR | CAQ | 112.3° | 109.4° |
| CAS | CAR | CAV | 111.7° | 109.5° |
| CAS | CAR | H2 | 108.1° | 109.5° |
| CAR | CAS | H5 | 109.6° | 109.4° |
| CAR | CAS | H6 | 109.6° | 109.4° |
| CAQ | CAR | CAV | 107.7° | 109.5° |
| CAQ | CAR | H2 | 108.8° | 109.5° |
| CAR | CAQ | H3 | 110.0° | 109.6° |
| CAR | CAQ | H4 | 110.0° | 109.6° |
| N | CAE | CAD | 108.5° | 107.6° |
| CAE | N | CAH | 108.0° | 110.7° |
| CAE | CAD | CAC | 118.6° | 120.2° |
| CAE | CAD | CAG | 107.8° | 105.9° |
| N | CAH | CAG | 109.0° | 109.6° |
| N | CAH | H13 | 125.5° | 125.2° |
| OAX | CAV | CAR | 119.4° | 120.0° |
| OAX | CAV | OAW | 124.7° | 120.0° |
| CAR | CAV | OAW | 115.8° | 120.0° |
| CAV | CAR | H2 | 108.1° | 109.5° |
| CAC | CAD | CAG | 133.6° | 134.0° |
| CAD | CAC | H17 | 118.8° | 120.2° |
| CAD | CAG | CAH | 106.7° | 106.2° |
| CAD | CAG | CAK | 128.2° | 126.9° |
| CAV | OAW | H1 | 109.5° | 117.0° |
| CAH | CAG | CAK | 125.1° | 126.9° |
| CAG | CAH | H13 | 125.5° | 125.2° |
| CAG | CAK | OAM | 124.4° | 120.0° |
| CAG | CAK | CAL | 118.9° | 120.0° |
| OAM | CAK | CAL | 116.8° | 120.0° |
| CAK | CAL | H18 | 109.5° | 109.5° |
| CAK | CAL | H19 | 109.5° | 109.5° |
| CAK | CAL | H20 | 109.5° | 109.5° |
| H3 | CAQ | H4 | 109.4° | 109.6° |
| H5 | CAS | H6 | 109.5° | 109.5° |
| H7 | CAT | H8 | 109.5° | 109.4° |
| H9 | CAU | H10 | 109.5° | 109.7° |
| H11 | CA | H12 | 109.5° | 109.4° |
| H18 | CAL | H19 | 109.5° | 109.5° |
| H18 | CAL | H20 | 109.4° | 109.5° |
| H19 | CAL | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAT | CAU | NAO | H9 | 119.9° | 119.8° |
| CAT | CAU | NAO | H10 | 119.8° | 119.7° |
| CAU | CAT | CAS | H7 | 120.0° | 120.0° |
| CAU | CAT | CAS | H8 | 120.0° | 120.0° |
| CAT | CAU | NAO | CAQ | 63.4° | 53.6° |
| CAT | CAU | NAO | C | 117.2° | 126.4° |
| CAU | CAT | CAS | CAR | 56.6° | 61.4° |
| CAU | CAT | CAS | H5 | 63.4° | 178.6° |
| CAU | CAT | CAS | H6 | 176.4° | 58.6° |
| CAU | CAT | H7 | H8 | 120.1° | 120.1° |
| CAT | CAU | H9 | H10 | 120.4° | 120.4° |
| NAO | CAU | CAT | CAS | 59.7° | 54.6° |
| CAU | NAO | CAQ | C | 179.4° | 180.0° |
| CAU | NAO | C | CA | 0.0° | 0.1° |
| CAU | NAO | CAQ | CAR | 60.6° | 53.6° |
| CAU | NAO | C | O | 179.2° | 180.0° |
| CAU | NAO | CAQ | H3 | 179.7° | 66.2° |
| CAU | NAO | CAQ | H4 | 59.1° | 173.4° |
| NAO | CAU | CAT | H7 | 179.7° | 65.4° |
| NAO | CAU | CAT | H8 | 60.2° | 174.6° |
| NAO | CAU | H9 | H10 | 120.4° | 120.4° |
| CAF | CAA | CAB | H15 | 180.0° | 180.0° |
| CAA | CAF | CAE | H14 | 180.0° | 180.0° |
| CAF | CAA | CAB | CAC | 0.2° | 0.0° |
| CAA | CAF | CAE | N | 180.0° | 180.0° |
| CAA | CAF | CAE | CAD | 0.6° | 0.0° |
| CAF | CAA | CAB | H16 | 179.8° | 180.0° |
| CAB | CAA | CAF | CAE | 0.0° | 0.0° |
| CAA | CAB | CAC | H16 | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.2° | 0.1° |
| CAB | CAA | CAF | H14 | 180.0° | 180.0° |
| CAA | CAB | CAC | H17 | 179.8° | 179.9° |
| CAF | CAE | N | CA | 1.8° | 0.0° |
| CAF | CAE | N | CAD | 179.5° | 180.0° |
| CAF | CAE | N | CAH | 179.1° | 179.8° |
| CAF | CAE | CAD | CAC | 1.0° | 0.1° |
| CAF | CAE | CAD | CAG | 179.8° | 179.8° |
| CAE | CAF | CAA | H15 | 180.0° | 180.0° |
| CAT | CAS | CAR | H5 | 119.9° | 120.0° |
| CAT | CAS | CAR | H6 | 119.9° | 120.0° |
| CAT | CAS | CAR | CAQ | 56.3° | 61.4° |
| CAT | CAS | CAR | CAV | 177.4° | 178.7° |
| CAT | CAS | CAR | H2 | 63.8° | 58.7° |
| CAT | CAS | H5 | H6 | 120.3° | 120.0° |
| CAS | CAT | H7 | H8 | 120.1° | 120.1° |
| CAS | CAT | CAU | H9 | 179.6° | 174.4° |
| CAS | CAT | CAU | H10 | 60.1° | 65.1° |
| CAQ | NAO | C | CA | 179.4° | 179.9° |
| NAO | CAQ | CAR | CAS | 56.7° | 54.7° |
| NAO | CAQ | CAR | H3 | 119.7° | 119.8° |
| NAO | CAQ | CAR | H4 | 119.7° | 119.9° |
| CAQ | NAO | C | O | 0.1° | 0.0° |
| NAO | CAQ | CAR | CAV | 179.9° | 174.6° |
| NAO | CAQ | CAR | H2 | 63.0° | 65.4° |
| NAO | CAQ | H3 | H4 | 120.9° | 120.4° |
| CAQ | NAO | CAU | H9 | 176.7° | 173.4° |
| CAQ | NAO | CAU | H10 | 56.4° | 66.2° |
| NAO | C | CA | O | 179.3° | 179.9° |
| NAO | C | CA | N | 176.8° | 179.9° |
| C | NAO | CAQ | CAR | 119.9° | 126.4° |
| C | NAO | CAQ | H3 | 0.3° | 113.8° |
| C | NAO | CAQ | H4 | 120.4° | 6.6° |
| C | NAO | CAU | H9 | 2.7° | 6.6° |
| C | NAO | CAU | H10 | 123.0° | 113.9° |
| NAO | C | CA | H11 | 56.6° | 60.0° |
| NAO | C | CA | H12 | 63.1° | 59.9° |
| CAB | CAC | CAD | CAE | 0.8° | 0.1° |
| CAB | CAC | CAD | H17 | 180.0° | 180.0° |
| CAB | CAC | CAD | CAG | 179.7° | 179.8° |
| CAC | CAB | CAA | H15 | 179.8° | 180.0° |
| C | CA | N | H11 | 120.1° | 120.0° |
| C | CA | N | H12 | 120.1° | 120.1° |
| C | CA | N | CAE | 84.6° | 84.7° |
| C | CA | N | CAH | 98.5° | 95.0° |
| C | CA | H11 | H12 | 119.6° | 120.0° |
| CA | N | CAE | CAH | 177.3° | 179.7° |
| CA | N | CAE | CAD | 177.8° | 180.0° |
| N | CA | C | O | 4.0° | 0.1° |
| CA | N | CAH | CAG | 178.4° | 180.0° |
| N | CA | H11 | H12 | 119.6° | 120.0° |
| CA | N | CAH | H13 | 1.6° | 0.1° |
| CAS | CAR | CAQ | CAV | 123.4° | 119.9° |
| CAS | CAR | CAQ | H2 | 119.6° | 120.0° |
| CAS | CAR | CAV | OAX | 6.6° | 0.1° |
| CAS | CAR | CAV | H2 | 118.8° | 120.1° |
| CAS | CAR | CAV | OAW | 172.1° | 179.9° |
| CAS | CAR | CAQ | H3 | 176.4° | 65.1° |
| CAS | CAR | CAQ | H4 | 63.0° | 174.6° |
| CAR | CAS | H5 | H6 | 120.3° | 120.0° |
| CAR | CAS | CAT | H7 | 176.5° | 58.6° |
| CAR | CAS | CAT | H8 | 63.4° | 178.6° |
| CAQ | CAR | CAV | OAX | 117.2° | 119.9° |
| CAQ | CAR | CAV | H2 | 117.4° | 120.1° |
| CAQ | CAR | CAV | OAW | 64.1° | 60.0° |
| CAR | CAQ | H3 | H4 | 120.9° | 120.3° |
| CAQ | CAR | CAS | H5 | 63.6° | 178.6° |
| CAQ | CAR | CAS | H6 | 176.2° | 58.6° |
| N | CAE | CAD | CAC | 179.5° | 180.0° |
| N | CAE | CAD | CAG | 0.3° | 0.2° |
| CAE | N | CAH | CAG | 1.0° | 0.3° |
| CAE | N | CA | H11 | 155.3° | 35.3° |
| CAE | N | CA | H12 | 35.6° | 155.3° |
| CAE | N | CAH | H13 | 179.0° | 179.8° |
| N | CAE | CAF | H14 | 0.1° | 0.0° |
| CAD | CAE | N | CAH | 0.5° | 0.3° |
| CAE | CAD | CAC | CAG | 179.0° | 179.7° |
| CAE | CAD | CAG | CAH | 0.9° | 0.0° |
| CAE | CAD | CAG | CAK | 179.9° | 179.9° |
| CAD | CAE | CAF | H14 | 179.4° | 180.0° |
| CAE | CAD | CAC | H17 | 179.2° | 179.9° |
| O | C | CA | H11 | 124.1° | 120.1° |
| O | C | CA | H12 | 116.2° | 120.0° |
| N | CAH | CAG | CAD | 1.2° | 0.1° |
| N | CAH | CAG | H13 | 180.0° | 179.9° |
| N | CAH | CAG | CAK | 179.8° | 179.9° |
| CAH | N | CA | H11 | 21.6° | 145.0° |
| CAH | N | CA | H12 | 141.3° | 25.1° |
| OAX | CAV | CAR | OAW | 178.7° | 180.0° |
| OAX | CAV | OAW | H1 | 0.0° | 0.0° |
| OAX | CAV | CAR | H2 | 125.4° | 120.0° |
| CAR | CAV | OAW | H1 | 178.6° | 180.0° |
| CAV | CAR | CAQ | H3 | 60.2° | 54.8° |
| CAV | CAR | CAQ | H4 | 60.4° | 65.5° |
| CAV | CAR | CAS | H5 | 57.5° | 58.7° |
| CAV | CAR | CAS | H6 | 62.7° | 61.3° |
| CAC | CAD | CAG | CAH | 179.9° | 179.8° |
| CAC | CAD | CAG | CAK | 1.1° | 0.2° |
| CAD | CAC | CAB | H16 | 179.8° | 180.0° |
| CAD | CAG | CAH | CAK | 179.0° | 179.9° |
| CAD | CAG | CAK | OAM | 4.1° | 0.1° |
| CAD | CAG | CAK | CAL | 175.1° | 179.9° |
| CAD | CAG | CAH | H13 | 178.8° | 180.0° |
| CAG | CAD | CAC | H17 | 0.2° | 0.2° |
| OAW | CAV | CAR | H2 | 53.4° | 60.0° |
| CAH | CAG | CAK | OAM | 174.7° | 180.0° |
| CAH | CAG | CAK | CAL | 6.1° | 0.0° |
| CAG | CAK | OAM | CAL | 179.2° | 180.0° |
| CAK | CAG | CAH | H13 | 0.2° | 0.0° |
| CAG | CAK | CAL | H18 | 179.3° | 0.0° |
| CAG | CAK | CAL | H19 | 59.2° | 120.0° |
| CAG | CAK | CAL | H20 | 60.8° | 120.1° |
| OAM | CAK | CAL | H18 | 0.0° | 180.0° |
| OAM | CAK | CAL | H19 | 120.0° | 59.9° |
| OAM | CAK | CAL | H20 | 120.0° | 60.0° |
| CAK | CAL | H18 | H19 | 120.0° | 120.0° |
| CAK | CAL | H18 | H20 | 120.0° | 120.0° |
| CAK | CAL | H19 | H20 | 120.0° | 120.0° |
| H2 | CAR | CAQ | H3 | 56.7° | 174.8° |
| H2 | CAR | CAQ | H4 | 177.3° | 54.5° |
| H2 | CAR | CAS | H5 | 176.3° | 61.3° |
| H2 | CAR | CAS | H6 | 56.1° | 178.6° |
| H5 | CAS | CAT | H7 | 56.6° | 61.4° |
| H5 | CAS | CAT | H8 | 176.7° | 58.6° |
| H6 | CAS | CAT | H7 | 63.6° | 178.6° |
| H6 | CAS | CAT | H8 | 56.5° | 61.4° |
| H7 | CAT | CAU | H9 | 60.4° | 54.4° |
| H7 | CAT | CAU | H10 | 59.8° | 174.9° |
| H8 | CAT | CAU | H9 | 59.7° | 65.6° |
| H8 | CAT | CAU | H10 | 179.9° | 54.9° |
| H14 | CAF | CAA | H15 | 0.0° | 0.0° |
| H15 | CAA | CAB | H16 | 0.2° | 0.0° |
| H16 | CAB | CAC | H17 | 0.2° | 0.0° |
| H18 | CAL | H19 | H20 | 119.9° | 120.0° |
