0TJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.22Å | |
| CAG | NAI | doub | 1.30Å | 1.35Å | Aromatic |
| CAG | N | sing | 1.36Å | 1.35Å | Aromatic |
| NAI | CAO | sing | 1.36Å | 1.38Å | Aromatic |
| CA | C | sing | 1.51Å | 1.50Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| C | NAA | sing | 1.35Å | 1.42Å | |
| N | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAP | doub | 1.40Å | 1.40Å | Aromatic |
| CAO | CAM | sing | 1.40Å | 1.43Å | Aromatic |
| CAP | CAN | sing | 1.39Å | 1.42Å | Aromatic |
| BR1 | CAM | sing | 1.89Å | 1.96Å | |
| CAM | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | BR4 | sing | 1.89Å | 1.94Å | |
| CAN | CAL | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAL | sing | 1.39Å | 1.41Å | Aromatic |
| CAK | BR2 | sing | 1.89Å | 1.94Å | |
| CAL | BR3 | sing | 1.89Å | 1.93Å | |
| CAG | H1 | sing | 1.08Å | 1.08Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| NAA | H4 | sing | 0.97Å | 1.00Å | |
| NAA | C1 | sing | 1.47Å | 26.20Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C3 | C4 | sing | 1.53Å | 0.00Å | |
| C4 | C5 | sing | 1.53Å | 0.00Å | |
| C1 | H5 | sing | 1.09Å | 0.00Å | |
| C1 | H6 | sing | 1.09Å | 0.00Å | |
| C2 | H7 | sing | 1.09Å | 0.00Å | |
| C2 | H8 | sing | 1.09Å | 0.00Å | |
| C3 | H9 | sing | 1.09Å | 0.00Å | |
| C3 | H10 | sing | 1.09Å | 0.00Å | |
| C4 | H11 | sing | 1.09Å | 0.00Å | |
| C4 | H12 | sing | 1.09Å | 0.00Å | |
| C5 | H13 | sing | 1.09Å | 0.00Å | |
| C5 | H14 | sing | 1.09Å | 0.00Å | |
| C5 | C6 | sing | 1.51Å | 0.00Å | |
| C6 | O1 | doub | 1.21Å | 0.00Å | |
| C6 | OXT | sing | 1.34Å | 0.00Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 119.3° | 120.0° |
| O | C | NAA | 119.9° | 120.0° |
| NAI | CAG | N | 109.5° | 110.1° |
| CAG | NAI | CAO | 108.0° | 109.6° |
| NAI | CAG | H1 | 125.2° | 124.9° |
| CAG | N | CA | 124.2° | 126.3° |
| CAG | N | CAP | 108.6° | 107.3° |
| N | CAG | H1 | 125.3° | 125.0° |
| NAI | CAO | CAP | 107.8° | 107.0° |
| NAI | CAO | CAM | 131.7° | 133.5° |
| C | CA | N | 112.2° | 109.5° |
| CA | C | NAA | 120.8° | 120.0° |
| C | CA | H2 | 108.8° | 109.5° |
| C | CA | H3 | 108.8° | 109.5° |
| CA | N | CAP | 127.2° | 126.3° |
| N | CA | H2 | 108.8° | 109.5° |
| N | CA | H3 | 108.8° | 109.5° |
| C | NAA | H4 | 154.1° | 120.0° |
| C | NAA | C1 | 51.9° | 120.0° |
| N | CAP | CAO | 106.1° | 106.0° |
| N | CAP | CAN | 134.7° | 134.0° |
| CAP | CAO | CAM | 120.6° | 119.5° |
| CAO | CAP | CAN | 119.2° | 120.0° |
| CAO | CAM | BR1 | 119.1° | 120.1° |
| CAO | CAM | CAK | 120.1° | 119.8° |
| CAP | CAN | BR4 | 123.0° | 120.1° |
| CAP | CAN | CAL | 119.8° | 119.8° |
| BR1 | CAM | CAK | 120.8° | 120.1° |
| CAM | CAK | CAL | 119.5° | 120.4° |
| CAM | CAK | BR2 | 121.2° | 119.8° |
| BR4 | CAN | CAL | 117.2° | 120.1° |
| CAN | CAL | CAK | 120.9° | 120.5° |
| CAN | CAL | BR3 | 119.4° | 119.8° |
| CAL | CAK | BR2 | 119.3° | 119.8° |
| CAK | CAL | BR3 | 119.7° | 119.8° |
| H2 | CA | H3 | 109.4° | 109.5° |
| H4 | NAA | C1 | 154.1° | 120.0° |
| NAA | C1 | C2 | 90.0° | 109.5° |
| NAA | C1 | H5 | 90.0° | 109.5° |
| NAA | C1 | H6 | 90.0° | 109.4° |
| C1 | C2 | C3 | 90.0° | 109.5° |
| C2 | C1 | H5 | 90.0° | 109.5° |
| C2 | C1 | H6 | 90.0° | 109.4° |
| C1 | C2 | H7 | 90.0° | 109.5° |
| C1 | C2 | H8 | 90.0° | 109.5° |
| C2 | C3 | C4 | 90.0° | 109.5° |
| C3 | C2 | H7 | 90.0° | 109.5° |
| C3 | C2 | H8 | 90.0° | 109.4° |
| C2 | C3 | H9 | 90.0° | 109.5° |
| C2 | C3 | H10 | 90.0° | 109.4° |
| C3 | C4 | C5 | 90.0° | 109.5° |
| C4 | C3 | H9 | 90.0° | 109.5° |
| C4 | C3 | H10 | 90.0° | 109.4° |
| C3 | C4 | H11 | 90.0° | 109.5° |
| C3 | C4 | H12 | 90.0° | 109.4° |
| C5 | C4 | H11 | 90.0° | 109.5° |
| C5 | C4 | H12 | 90.0° | 109.5° |
| C4 | C5 | H13 | 90.0° | 109.5° |
| C4 | C5 | H14 | 90.0° | 109.4° |
| C4 | C5 | C6 | 90.0° | 109.5° |
| H5 | C1 | H6 | 90.0° | 109.5° |
| H7 | C2 | H8 | 90.0° | 109.4° |
| H9 | C3 | H10 | 90.0° | 109.5° |
| H11 | C4 | H12 | 90.0° | 109.5° |
| H13 | C5 | H14 | 90.0° | 109.5° |
| H13 | C5 | C6 | 90.0° | 109.5° |
| H14 | C5 | C6 | 90.0° | 109.5° |
| C5 | C6 | O1 | 90.0° | 120.0° |
| C5 | C6 | OXT | 90.0° | 120.0° |
| O1 | C6 | OXT | 90.0° | 120.0° |
| C6 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | NAA | 178.4° | 180.0° |
| O | C | CA | N | 68.1° | 0.0° |
| O | C | CA | H2 | 52.3° | 120.0° |
| O | C | CA | H3 | 171.5° | 120.0° |
| O | C | NAA | H4 | 161.3° | 180.0° |
| O | C | NAA | C1 | 18.8° | 0.0° |
| NAI | CAG | N | H1 | 180.0° | 179.8° |
| NAI | CAG | N | CA | 178.7° | 179.9° |
| NAI | CAG | N | CAP | 0.7° | 0.3° |
| CAG | NAI | CAO | CAP | 0.1° | 0.0° |
| CAG | NAI | CAO | CAM | 179.9° | 179.4° |
| N | CAG | NAI | CAO | 0.4° | 0.2° |
| CAG | N | CA | C | 88.5° | 95.0° |
| CAG | N | CA | CAP | 177.7° | 179.7° |
| CAG | N | CAP | CAO | 0.7° | 0.3° |
| CAG | N | CAP | CAN | 179.9° | 180.0° |
| CAG | N | CA | H2 | 31.9° | 25.0° |
| CAG | N | CA | H3 | 151.1° | 145.0° |
| NAI | CAO | CAP | N | 0.5° | 0.2° |
| NAI | CAO | CAP | CAM | 180.0° | 179.5° |
| NAI | CAO | CAP | CAN | 179.9° | 179.9° |
| NAI | CAO | CAM | BR1 | 0.2° | 0.4° |
| NAI | CAO | CAM | CAK | 179.9° | 179.9° |
| CAO | NAI | CAG | H1 | 179.6° | 180.0° |
| C | CA | N | H2 | 120.4° | 120.0° |
| C | CA | N | H3 | 120.4° | 120.0° |
| C | CA | N | CAP | 89.2° | 85.3° |
| C | CA | H2 | H3 | 118.8° | 120.0° |
| CA | C | NAA | H4 | 20.3° | 0.0° |
| CA | C | NAA | C1 | 159.6° | 180.0° |
| N | CA | C | NAA | 110.3° | 180.0° |
| CA | N | CAP | CAO | 178.7° | 180.0° |
| CA | N | CAP | CAN | 2.0° | 0.3° |
| CA | N | CAG | H1 | 1.3° | 0.1° |
| N | CA | H2 | H3 | 118.8° | 120.0° |
| NAA | C | CA | H2 | 129.2° | 60.0° |
| NAA | C | CA | H3 | 10.1° | 60.0° |
| C | NAA | H4 | C1 | 179.8° | 180.0° |
| C | NAA | C1 | C2 | 90.0° | 180.0° |
| C | NAA | C1 | H5 | 90.0° | 60.0° |
| C | NAA | C1 | H6 | 90.0° | 60.0° |
| N | CAP | CAO | CAN | 179.4° | 179.7° |
| N | CAP | CAO | CAM | 179.5° | 179.7° |
| N | CAP | CAN | BR4 | 0.7° | 0.1° |
| N | CAP | CAN | CAL | 179.4° | 180.0° |
| CAP | N | CAG | H1 | 179.3° | 179.9° |
| CAP | N | CA | H2 | 150.4° | 154.7° |
| CAP | N | CA | H3 | 31.3° | 34.7° |
| CAP | CAO | CAM | BR1 | 179.9° | 179.8° |
| CAP | CAO | CAM | CAK | 0.1° | 0.5° |
| CAO | CAP | CAN | BR4 | 179.9° | 179.7° |
| CAO | CAP | CAN | CAL | 0.1° | 0.3° |
| CAM | CAO | CAP | CAN | 0.0° | 0.5° |
| CAO | CAM | BR1 | CAK | 179.7° | 179.7° |
| CAO | CAM | CAK | CAL | 0.2° | 0.2° |
| CAO | CAM | CAK | BR2 | 179.9° | 179.7° |
| CAP | CAN | BR4 | CAL | 179.9° | 180.0° |
| CAP | CAN | CAL | CAK | 0.1° | 0.0° |
| CAP | CAN | CAL | BR3 | 179.9° | 180.0° |
| BR1 | CAM | CAK | CAL | 179.9° | 180.0° |
| BR1 | CAM | CAK | BR2 | 0.2° | 0.0° |
| CAM | CAK | CAL | CAN | 0.1° | 0.0° |
| CAM | CAK | CAL | BR2 | 179.9° | 180.0° |
| CAM | CAK | CAL | BR3 | 179.9° | 180.0° |
| BR4 | CAN | CAL | CAK | 180.0° | 180.0° |
| BR4 | CAN | CAL | BR3 | 0.0° | 0.0° |
| CAN | CAL | CAK | BR3 | 180.0° | 180.0° |
| CAN | CAL | CAK | BR2 | 179.9° | 180.0° |
| BR2 | CAK | CAL | BR3 | 0.0° | 0.0° |
| H4 | NAA | C1 | C2 | 90.0° | 0.1° |
| H4 | NAA | C1 | H5 | 90.0° | 120.0° |
| H4 | NAA | C1 | H6 | 90.0° | 120.0° |
| NAA | C1 | C2 | H5 | 90.0° | 120.0° |
| NAA | C1 | C2 | H6 | 90.0° | 119.9° |
| NAA | C1 | C2 | C3 | 90.0° | 180.0° |
| NAA | C1 | H5 | H6 | 90.0° | 120.0° |
| NAA | C1 | C2 | H7 | 90.0° | 60.0° |
| NAA | C1 | C2 | H8 | 90.0° | 60.0° |
| C1 | C2 | C3 | H7 | 90.0° | 120.1° |
| C1 | C2 | C3 | H8 | 90.0° | 120.0° |
| C1 | C2 | C3 | C4 | 90.0° | 180.0° |
| C2 | C1 | H5 | H6 | 90.0° | 120.0° |
| C1 | C2 | H7 | H8 | 90.0° | 120.0° |
| C1 | C2 | C3 | H9 | 90.0° | 60.0° |
| C1 | C2 | C3 | H10 | 90.0° | 60.1° |
| C2 | C3 | C4 | H9 | 90.0° | 120.0° |
| C2 | C3 | C4 | H10 | 90.0° | 119.9° |
| C2 | C3 | C4 | C5 | 90.0° | 180.0° |
| C3 | C2 | C1 | H5 | 90.0° | 60.0° |
| C3 | C2 | C1 | H6 | 90.0° | 60.1° |
| C3 | C2 | H7 | H8 | 90.0° | 120.0° |
| C2 | C3 | H9 | H10 | 90.0° | 120.0° |
| C2 | C3 | C4 | H11 | 90.0° | 59.9° |
| C2 | C3 | C4 | H12 | 90.0° | 60.1° |
| C3 | C4 | C5 | H11 | 90.0° | 120.1° |
| C3 | C4 | C5 | H12 | 90.0° | 119.9° |
| C4 | C3 | C2 | H7 | 90.0° | 59.9° |
| C4 | C3 | C2 | H8 | 90.0° | 60.0° |
| C4 | C3 | H9 | H10 | 90.0° | 120.0° |
| C3 | C4 | H11 | H12 | 90.0° | 119.9° |
| C3 | C4 | C5 | H13 | 90.0° | 60.0° |
| C3 | C4 | C5 | H14 | 90.0° | 60.1° |
| C3 | C4 | C5 | C6 | 90.0° | 180.0° |
| C5 | C4 | C3 | H9 | 90.0° | 60.0° |
| C5 | C4 | C3 | H10 | 90.0° | 60.1° |
| C5 | C4 | H11 | H12 | 90.0° | 120.0° |
| C4 | C5 | H13 | H14 | 90.0° | 120.0° |
| C4 | C5 | H13 | C6 | 90.0° | 120.0° |
| C4 | C5 | H14 | C6 | 90.0° | 119.9° |
| C4 | C5 | C6 | O1 | 90.0° | 0.1° |
| C4 | C5 | C6 | OXT | 90.0° | 180.0° |
| H5 | C1 | C2 | H7 | 90.0° | 180.0° |
| H5 | C1 | C2 | H8 | 90.0° | 60.0° |
| H6 | C1 | C2 | H7 | 90.0° | 60.0° |
| H6 | C1 | C2 | H8 | 90.0° | 180.0° |
| H7 | C2 | C3 | H9 | 90.0° | 180.0° |
| H7 | C2 | C3 | H10 | 90.0° | 60.0° |
| H8 | C2 | C3 | H9 | 90.0° | 60.0° |
| H8 | C2 | C3 | H10 | 90.0° | 180.0° |
| H9 | C3 | C4 | H11 | 90.0° | 180.0° |
| H9 | C3 | C4 | H12 | 90.0° | 60.0° |
| H10 | C3 | C4 | H11 | 90.0° | 60.0° |
| H10 | C3 | C4 | H12 | 90.0° | 180.0° |
| H11 | C4 | C5 | H13 | 90.0° | 180.0° |
| H11 | C4 | C5 | H14 | 90.0° | 60.0° |
| H11 | C4 | C5 | C6 | 90.0° | 59.9° |
| H12 | C4 | C5 | H13 | 90.0° | 59.9° |
| H12 | C4 | C5 | H14 | 90.0° | 180.0° |
| H12 | C4 | C5 | C6 | 90.0° | 60.1° |
| H13 | C5 | H14 | C6 | 90.0° | 120.1° |
| H13 | C5 | C6 | O1 | 90.0° | 120.0° |
| H13 | C5 | C6 | OXT | 90.0° | 60.0° |
| H14 | C5 | C6 | O1 | 90.0° | 120.0° |
| H14 | C5 | C6 | OXT | 90.0° | 60.1° |
| C5 | C6 | O1 | OXT | 90.0° | 179.9° |
| C5 | C6 | OXT | HXT | 90.0° | 180.0° |
| O1 | C6 | OXT | HXT | 90.0° | 0.0° |
