2VE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.22Å | |
| CA | C | sing | 1.51Å | 1.50Å | |
| CA | N | sing | 1.47Å | 1.53Å | |
| C | NAU | sing | 1.35Å | 1.34Å | |
| CAF | CAE | doub | 1.38Å | 1.37Å | Aromatic |
| CAF | CAA | sing | 1.39Å | 1.34Å | Aromatic |
| N | CAA | sing | 1.37Å | 1.33Å | Aromatic |
| N | CAH | sing | 1.37Å | 1.35Å | Aromatic |
| CAE | CAD | sing | 1.39Å | 1.37Å | Aromatic |
| CAA | CAB | doub | 1.42Å | 1.34Å | Aromatic |
| NAU | CAV | sing | 1.46Å | 1.47Å | |
| CAH | CAJ | sing | 1.51Å | 1.40Å | |
| CAH | CAI | doub | 1.35Å | 1.35Å | Aromatic |
| CAJ | CAK | sing | 1.53Å | 1.56Å | |
| CAV | CAW | sing | 1.51Å | 1.47Å | |
| CAD | CAC | doub | 1.37Å | 1.40Å | Aromatic |
| CAD | BR | sing | 1.89Å | 1.85Å | |
| CAB | CAI | sing | 1.45Å | 1.33Å | Aromatic |
| CAB | CAC | sing | 1.40Å | 1.35Å | Aromatic |
| CAI | CAM | sing | 1.51Å | 1.40Å | |
| CAK | CAO | sing | 1.51Å | 1.55Å | |
| CAK | CAL | sing | 1.53Å | 1.50Å | |
| OAQ | CAO | doub | 1.21Å | 1.26Å | |
| CAO | OAP | sing | 1.34Å | 1.26Å | |
| CAW | OAX | doub | 1.21Å | 1.25Å | |
| CAW | OAY | sing | 1.34Å | 1.25Å | |
| CAM | CAL | sing | 1.53Å | 1.50Å | |
| OAY | H1 | sing | 0.97Å | 0.95Å | |
| CAV | H2 | sing | 1.09Å | 1.10Å | |
| CAV | H3 | sing | 1.09Å | 1.10Å | |
| NAU | H4 | sing | 0.97Å | 1.00Å | |
| CA | H5 | sing | 1.09Å | 1.10Å | |
| CA | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| OAP | H10 | sing | 0.97Å | 0.95Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAF | H15 | sing | 1.08Å | 1.08Å | |
| CAE | H16 | sing | 1.08Å | 1.08Å | |
| CAC | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 118.7° | 120.0° |
| O | C | NAU | 121.3° | 120.0° |
| C | CA | N | 109.4° | 109.5° |
| CA | C | NAU | 119.8° | 120.0° |
| C | CA | H5 | 109.5° | 109.5° |
| C | CA | H6 | 109.5° | 109.4° |
| CA | N | CAA | 119.4° | 125.1° |
| CA | N | CAH | 132.1° | 125.1° |
| N | CA | H5 | 109.5° | 109.5° |
| N | CA | H6 | 109.5° | 109.5° |
| C | NAU | CAV | 118.3° | 120.0° |
| C | NAU | H4 | 120.9° | 120.0° |
| CAE | CAF | CAA | 120.1° | 116.9° |
| CAF | CAE | CAD | 119.7° | 122.3° |
| CAE | CAF | H15 | 120.0° | 121.5° |
| CAF | CAE | H16 | 120.1° | 118.9° |
| CAF | CAA | N | 130.2° | 132.1° |
| CAF | CAA | CAB | 121.2° | 120.6° |
| CAA | CAF | H15 | 119.9° | 121.6° |
| CAA | N | CAH | 108.6° | 109.8° |
| N | CAA | CAB | 108.6° | 107.3° |
| N | CAH | CAJ | 129.2° | 126.5° |
| N | CAH | CAI | 106.7° | 109.7° |
| CAE | CAD | CAC | 118.8° | 122.0° |
| CAE | CAD | BR | 115.3° | 118.9° |
| CAD | CAE | H16 | 120.2° | 118.9° |
| CAA | CAB | CAI | 107.5° | 106.0° |
| CAA | CAB | CAC | 121.0° | 121.3° |
| NAU | CAV | CAW | 111.1° | 109.5° |
| NAU | CAV | H2 | 109.0° | 109.5° |
| NAU | CAV | H3 | 109.1° | 109.5° |
| CAV | NAU | H4 | 120.8° | 120.0° |
| CAJ | CAH | CAI | 124.1° | 123.7° |
| CAH | CAJ | CAK | 110.9° | 108.6° |
| CAH | CAJ | H7 | 109.1° | 109.6° |
| CAH | CAJ | H8 | 109.1° | 109.6° |
| CAH | CAI | CAB | 108.7° | 107.2° |
| CAH | CAI | CAM | 123.9° | 124.4° |
| CAJ | CAK | CAO | 113.8° | 109.5° |
| CAJ | CAK | CAL | 109.6° | 109.4° |
| CAK | CAJ | H7 | 109.1° | 109.6° |
| CAK | CAJ | H8 | 109.1° | 109.6° |
| CAJ | CAK | H9 | 108.0° | 109.5° |
| CAV | CAW | OAX | 118.2° | 120.0° |
| CAV | CAW | OAY | 114.7° | 120.0° |
| CAW | CAV | H2 | 109.0° | 109.5° |
| CAW | CAV | H3 | 109.1° | 109.5° |
| CAC | CAD | BR | 125.9° | 119.0° |
| CAD | CAC | CAB | 119.3° | 116.9° |
| CAD | CAC | H17 | 120.4° | 121.5° |
| CAI | CAB | CAC | 131.5° | 132.7° |
| CAB | CAI | CAM | 127.4° | 128.4° |
| CAB | CAC | H17 | 120.3° | 121.6° |
| CAI | CAM | CAL | 111.4° | 108.6° |
| CAI | CAM | H13 | 109.0° | 109.6° |
| CAI | CAM | H14 | 109.0° | 109.7° |
| CAO | CAK | CAL | 108.4° | 109.5° |
| CAK | CAO | OAQ | 118.3° | 120.0° |
| CAK | CAO | OAP | 116.2° | 120.0° |
| CAO | CAK | H9 | 108.2° | 109.5° |
| CAK | CAL | CAM | 107.6° | 109.3° |
| CAL | CAK | H9 | 108.7° | 109.4° |
| CAK | CAL | H11 | 110.0° | 109.4° |
| CAK | CAL | H12 | 109.9° | 109.5° |
| OAQ | CAO | OAP | 125.5° | 120.0° |
| CAO | OAP | H10 | 109.5° | 117.0° |
| OAX | CAW | OAY | 126.6° | 120.0° |
| CAW | OAY | H1 | 109.5° | 117.0° |
| CAM | CAL | H11 | 109.9° | 109.5° |
| CAM | CAL | H12 | 110.0° | 109.5° |
| CAL | CAM | H13 | 109.0° | 109.6° |
| CAL | CAM | H14 | 109.0° | 109.6° |
| H2 | CAV | H3 | 109.5° | 109.4° |
| H5 | CA | H6 | 109.5° | 109.4° |
| H7 | CAJ | H8 | 109.5° | 109.8° |
| H11 | CAL | H12 | 109.4° | 109.5° |
| H13 | CAM | H14 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | NAU | 175.8° | 179.9° |
| O | C | CA | N | 148.7° | 0.1° |
| O | C | NAU | CAV | 11.7° | 0.1° |
| O | C | NAU | H4 | 168.3° | 180.0° |
| O | C | CA | H5 | 28.7° | 120.0° |
| O | C | CA | H6 | 91.3° | 120.1° |
| C | CA | N | H5 | 120.0° | 120.1° |
| C | CA | N | H6 | 120.0° | 120.0° |
| C | CA | N | CAA | 113.1° | 90.0° |
| C | CA | N | CAH | 67.2° | 89.7° |
| CA | C | NAU | CAV | 172.6° | 180.0° |
| CA | C | NAU | H4 | 7.4° | 0.1° |
| C | CA | H5 | H6 | 120.0° | 120.0° |
| N | CA | C | NAU | 35.5° | 180.0° |
| CA | N | CAA | CAF | 0.6° | 0.0° |
| CA | N | CAA | CAH | 179.7° | 179.7° |
| CA | N | CAA | CAB | 180.0° | 179.8° |
| CA | N | CAH | CAJ | 0.7° | 0.1° |
| CA | N | CAH | CAI | 179.9° | 179.9° |
| N | CA | H5 | H6 | 120.1° | 120.0° |
| C | NAU | CAV | H4 | 180.0° | 180.0° |
| C | NAU | CAV | CAW | 161.8° | 180.0° |
| C | NAU | CAV | H2 | 78.0° | 59.9° |
| C | NAU | CAV | H3 | 41.6° | 60.0° |
| NAU | C | CA | H5 | 155.5° | 59.9° |
| NAU | C | CA | H6 | 84.5° | 60.0° |
| CAE | CAF | CAA | H15 | 180.0° | 180.0° |
| CAE | CAF | CAA | N | 179.6° | 180.0° |
| CAF | CAE | CAD | H16 | 180.0° | 180.0° |
| CAE | CAF | CAA | CAB | 0.3° | 0.2° |
| CAF | CAE | CAD | CAC | 0.0° | 0.5° |
| CAF | CAE | CAD | BR | 179.6° | 180.0° |
| CAF | CAA | N | CAB | 179.4° | 179.9° |
| CAF | CAA | N | CAH | 179.7° | 179.7° |
| CAA | CAF | CAE | CAD | 0.1° | 0.0° |
| CAF | CAA | CAB | CAI | 179.7° | 179.8° |
| CAF | CAA | CAB | CAC | 0.3° | 0.1° |
| CAA | CAF | CAE | H16 | 179.9° | 180.0° |
| CAA | N | CAH | CAJ | 179.7° | 179.7° |
| CAA | N | CAH | CAI | 0.2° | 0.3° |
| N | CAA | CAB | CAI | 0.2° | 0.4° |
| N | CAA | CAB | CAC | 179.7° | 179.8° |
| CAA | N | CA | H5 | 126.9° | 30.1° |
| CAA | N | CA | H6 | 6.9° | 150.0° |
| N | CAA | CAF | H15 | 0.4° | 0.0° |
| CAH | N | CAA | CAB | 0.3° | 0.4° |
| N | CAH | CAJ | CAI | 179.4° | 180.0° |
| N | CAH | CAJ | CAK | 168.8° | 163.1° |
| N | CAH | CAI | CAB | 0.1° | 0.1° |
| N | CAH | CAI | CAM | 179.8° | 179.9° |
| CAH | N | CA | H5 | 52.7° | 150.2° |
| CAH | N | CA | H6 | 172.8° | 30.3° |
| N | CAH | CAJ | H7 | 71.0° | 77.1° |
| N | CAH | CAJ | H8 | 48.6° | 43.4° |
| CAE | CAD | CAC | BR | 179.5° | 179.5° |
| CAE | CAD | CAC | CAB | 0.0° | 0.7° |
| CAD | CAE | CAF | H15 | 179.9° | 180.0° |
| CAE | CAD | CAC | H17 | 180.0° | 179.9° |
| CAA | CAB | CAI | CAH | 0.1° | 0.2° |
| CAA | CAB | CAC | CAD | 0.1° | 0.5° |
| CAA | CAB | CAI | CAC | 180.0° | 179.8° |
| CAA | CAB | CAI | CAM | 179.6° | 179.8° |
| CAB | CAA | CAF | H15 | 179.7° | 179.8° |
| CAA | CAB | CAC | H17 | 179.9° | 179.7° |
| NAU | CAV | CAW | H2 | 120.2° | 120.1° |
| NAU | CAV | CAW | H3 | 120.3° | 120.0° |
| NAU | CAV | CAW | OAX | 120.2° | 0.0° |
| NAU | CAV | CAW | OAY | 67.3° | 179.7° |
| NAU | CAV | H2 | H3 | 119.2° | 120.0° |
| CAH | CAJ | CAK | H7 | 120.2° | 119.8° |
| CAH | CAJ | CAK | H8 | 120.2° | 119.7° |
| CAJ | CAH | CAI | CAB | 179.6° | 179.9° |
| CAJ | CAH | CAI | CAM | 0.7° | 0.1° |
| CAH | CAJ | CAK | CAO | 165.2° | 170.2° |
| CAH | CAJ | CAK | CAL | 43.7° | 50.2° |
| CAH | CAJ | H7 | H8 | 119.3° | 120.4° |
| CAH | CAJ | CAK | H9 | 74.7° | 69.7° |
| CAI | CAH | CAJ | CAK | 11.8° | 16.9° |
| CAH | CAI | CAB | CAM | 179.7° | 180.0° |
| CAH | CAI | CAB | CAC | 179.9° | 180.0° |
| CAH | CAI | CAM | CAL | 21.6° | 16.5° |
| CAI | CAH | CAJ | H7 | 108.4° | 102.9° |
| CAI | CAH | CAJ | H8 | 132.1° | 136.6° |
| CAH | CAI | CAM | H13 | 98.7° | 136.2° |
| CAH | CAI | CAM | H14 | 141.9° | 103.3° |
| CAJ | CAK | CAO | CAL | 122.2° | 120.0° |
| CAJ | CAK | CAO | H9 | 120.1° | 120.0° |
| CAJ | CAK | CAL | H9 | 117.9° | 120.0° |
| CAJ | CAK | CAO | OAQ | 19.6° | 0.0° |
| CAJ | CAK | CAO | OAP | 160.5° | 180.0° |
| CAJ | CAK | CAL | CAM | 64.3° | 70.0° |
| CAK | CAJ | H7 | H8 | 119.4° | 120.4° |
| CAJ | CAK | CAL | H11 | 55.4° | 49.9° |
| CAJ | CAK | CAL | H12 | 175.9° | 169.9° |
| CAV | CAW | OAX | OAY | 171.5° | 179.7° |
| CAV | CAW | OAY | H1 | 171.7° | 179.7° |
| CAW | CAV | H2 | H3 | 119.2° | 120.0° |
| CAW | CAV | NAU | H4 | 18.2° | 0.0° |
| CAD | CAC | CAB | CAI | 179.8° | 179.3° |
| CAD | CAC | CAB | H17 | 180.0° | 179.2° |
| CAC | CAD | CAE | H16 | 180.0° | 179.5° |
| BR | CAD | CAC | CAB | 179.6° | 179.8° |
| BR | CAD | CAE | H16 | 0.4° | 0.0° |
| BR | CAD | CAC | H17 | 0.4° | 0.5° |
| CAB | CAI | CAM | CAL | 158.7° | 163.5° |
| CAB | CAI | CAM | H13 | 81.0° | 43.8° |
| CAB | CAI | CAM | H14 | 38.4° | 76.7° |
| CAI | CAB | CAC | H17 | 0.2° | 0.1° |
| CAC | CAB | CAI | CAM | 0.4° | 0.0° |
| CAI | CAM | CAL | CAK | 52.5° | 49.7° |
| CAI | CAM | CAL | H13 | 120.3° | 119.7° |
| CAI | CAM | CAL | H14 | 120.3° | 119.9° |
| CAI | CAM | CAL | H11 | 67.2° | 70.2° |
| CAI | CAM | CAL | H12 | 172.2° | 169.7° |
| CAI | CAM | H13 | H14 | 119.1° | 120.5° |
| CAO | CAK | CAL | H9 | 117.4° | 120.0° |
| CAK | CAO | OAQ | OAP | 179.9° | 180.0° |
| CAO | CAK | CAL | CAM | 170.9° | 170.0° |
| CAO | CAK | CAJ | H7 | 45.0° | 50.4° |
| CAO | CAK | CAJ | H8 | 74.6° | 70.1° |
| CAK | CAO | OAP | H10 | 179.9° | 180.0° |
| CAO | CAK | CAL | H11 | 69.4° | 70.1° |
| CAO | CAK | CAL | H12 | 51.2° | 49.9° |
| CAL | CAK | CAO | OAQ | 102.7° | 120.0° |
| CAL | CAK | CAO | OAP | 77.3° | 60.0° |
| CAK | CAL | CAM | H11 | 119.7° | 119.9° |
| CAK | CAL | CAM | H12 | 119.7° | 120.0° |
| CAL | CAK | CAJ | H7 | 76.5° | 69.6° |
| CAL | CAK | CAJ | H8 | 163.9° | 169.9° |
| CAK | CAL | H11 | H12 | 120.8° | 120.1° |
| CAK | CAL | CAM | H13 | 67.8° | 169.4° |
| CAK | CAL | CAM | H14 | 172.8° | 70.2° |
| OAQ | CAO | CAK | H9 | 139.6° | 120.0° |
| OAQ | CAO | OAP | H10 | 0.0° | 0.0° |
| OAP | CAO | CAK | H9 | 40.5° | 60.0° |
| OAX | CAW | OAY | H1 | 0.0° | 0.0° |
| OAX | CAW | CAV | H2 | 0.0° | 120.1° |
| OAX | CAW | CAV | H3 | 119.6° | 120.0° |
| OAY | CAW | CAV | H2 | 172.5° | 60.2° |
| OAY | CAW | CAV | H3 | 52.9° | 59.7° |
| CAM | CAL | CAK | H9 | 53.6° | 49.9° |
| CAM | CAL | H11 | H12 | 120.9° | 120.1° |
| CAL | CAM | H13 | H14 | 119.1° | 120.4° |
| H2 | CAV | NAU | H4 | 102.0° | 120.0° |
| H3 | CAV | NAU | H4 | 138.4° | 120.0° |
| H7 | CAJ | CAK | H9 | 165.1° | 170.5° |
| H8 | CAJ | CAK | H9 | 45.5° | 49.9° |
| H9 | CAK | CAL | H11 | 173.3° | 169.9° |
| H9 | CAK | CAL | H12 | 66.2° | 70.1° |
| H11 | CAL | CAM | H13 | 172.5° | 49.5° |
| H11 | CAL | CAM | H14 | 53.1° | 169.9° |
| H12 | CAL | CAM | H13 | 51.9° | 70.6° |
| H12 | CAL | CAM | H14 | 67.5° | 49.8° |
| H15 | CAF | CAE | H16 | 0.1° | 0.0° |
