87L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAK | doub | 1.35Å | 1.33Å | Aromatic |
| CAG | CAF | sing | 1.41Å | 1.33Å | Aromatic |
| CAK | N | sing | 1.36Å | 1.33Å | Aromatic |
| CAF | CAJ | doub | 1.35Å | 1.33Å | Aromatic |
| N | CAJ | sing | 1.36Å | 1.33Å | Aromatic |
| N | CA | sing | 1.47Å | 1.48Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | CAM | sing | 1.51Å | 1.39Å | |
| C | OXT | doub | 1.21Å | 1.25Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| CAI | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CA | H6 | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAF | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAG | CAF | 108.0° | 107.4° |
| CAG | CAK | N | 107.9° | 108.2° |
| CAK | CAG | H10 | 126.0° | 126.3° |
| CAG | CAK | H11 | 126.0° | 125.9° |
| CAG | CAF | CAJ | 108.0° | 107.4° |
| CAG | CAF | H9 | 126.0° | 126.3° |
| CAF | CAG | H10 | 126.0° | 126.3° |
| CAK | N | CAJ | 108.1° | 108.7° |
| CAK | N | CA | 125.9° | 125.6° |
| N | CAK | H11 | 126.1° | 125.9° |
| CAF | CAJ | N | 107.9° | 108.2° |
| CAF | CAJ | H8 | 126.1° | 125.9° |
| CAJ | CAF | H9 | 126.0° | 126.3° |
| CAJ | N | CA | 125.9° | 125.6° |
| N | CAJ | H8 | 126.0° | 125.9° |
| N | CA | C | 109.5° | 109.4° |
| N | CA | CAM | 109.5° | 109.5° |
| N | CA | H6 | 109.2° | 109.5° |
| C | CA | CAM | 109.6° | 109.5° |
| CA | C | OXT | 117.0° | 120.0° |
| CA | C | O | 117.0° | 120.0° |
| C | CA | H6 | 108.5° | 109.5° |
| CA | CAM | CAI | 120.0° | 120.0° |
| CA | CAM | CAH | 119.9° | 120.0° |
| CAM | CA | H6 | 110.5° | 109.5° |
| OXT | C | O | 126.0° | 120.0° |
| C | O | H7 | 109.5° | 117.0° |
| CAM | CAI | CAE | 120.0° | 120.0° |
| CAI | CAM | CAH | 120.1° | 120.1° |
| CAM | CAI | H5 | 120.0° | 120.0° |
| CAI | CAE | CAC | 120.0° | 120.0° |
| CAI | CAE | H4 | 120.0° | 120.0° |
| CAE | CAI | H5 | 120.0° | 120.0° |
| CAM | CAH | CAD | 119.9° | 120.0° |
| CAM | CAH | H1 | 120.0° | 120.0° |
| CAE | CAC | CAD | 120.0° | 120.0° |
| CAE | CAC | H3 | 120.0° | 120.0° |
| CAC | CAE | H4 | 120.0° | 119.9° |
| CAH | CAD | CAC | 120.0° | 120.0° |
| CAD | CAH | H1 | 120.1° | 120.0° |
| CAH | CAD | H2 | 120.0° | 120.0° |
| CAC | CAD | H2 | 120.0° | 120.0° |
| CAD | CAC | H3 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAG | CAF | H10 | 180.0° | 179.5° |
| CAG | CAK | N | H11 | 180.0° | 179.6° |
| CAK | CAG | CAF | CAJ | 0.0° | 0.3° |
| CAG | CAK | N | CAJ | 0.0° | 0.4° |
| CAG | CAK | N | CA | 180.0° | 179.8° |
| CAK | CAG | CAF | H9 | 180.0° | 179.7° |
| CAF | CAG | CAK | N | 0.1° | 0.4° |
| CAG | CAF | CAJ | H9 | 180.0° | 179.9° |
| CAG | CAF | CAJ | N | 0.0° | 0.0° |
| CAG | CAF | CAJ | H8 | 180.0° | 179.9° |
| CAF | CAG | CAK | H11 | 180.0° | 180.0° |
| CAK | N | CAJ | CAF | 0.0° | 0.3° |
| CAK | N | CAJ | CA | 180.0° | 179.8° |
| CAK | N | CA | C | 95.0° | 59.7° |
| CAK | N | CA | CAM | 144.8° | 60.3° |
| CAK | N | CA | H6 | 23.7° | 179.7° |
| CAK | N | CAJ | H8 | 180.0° | 179.8° |
| N | CAK | CAG | H10 | 180.0° | 179.9° |
| CAF | CAJ | N | H8 | 180.0° | 179.9° |
| CAF | CAJ | N | CA | 180.0° | 180.0° |
| CAJ | CAF | CAG | H10 | 180.0° | 179.8° |
| CAJ | N | CA | C | 85.0° | 120.0° |
| CAJ | N | CA | CAM | 35.2° | 120.0° |
| CAJ | N | CA | H6 | 156.3° | 0.0° |
| N | CAJ | CAF | H9 | 180.0° | 179.9° |
| CAJ | N | CAK | H11 | 180.0° | 180.0° |
| N | CA | C | CAM | 120.1° | 120.0° |
| N | CA | C | H6 | 119.2° | 120.0° |
| N | CA | CAM | H6 | 120.3° | 120.0° |
| N | CA | C | OXT | 136.7° | 120.0° |
| N | CA | C | O | 43.4° | 60.0° |
| N | CA | CAM | CAI | 78.6° | 120.0° |
| N | CA | CAM | CAH | 101.4° | 59.4° |
| CA | N | CAJ | H8 | 0.0° | 0.0° |
| CA | N | CAK | H11 | 0.0° | 0.2° |
| C | CA | CAM | H6 | 119.5° | 120.0° |
| CA | C | OXT | O | 179.9° | 180.0° |
| C | CA | CAM | CAI | 161.2° | 120.0° |
| C | CA | CAM | CAH | 18.8° | 60.5° |
| CA | C | O | H7 | 179.9° | 180.0° |
| CAM | CA | C | OXT | 103.2° | 0.0° |
| CAM | CA | C | O | 76.7° | 180.0° |
| CA | CAM | CAI | CAH | 180.0° | 179.5° |
| CA | CAM | CAI | CAE | 180.0° | 180.0° |
| CA | CAM | CAH | CAD | 180.0° | 180.0° |
| CA | CAM | CAH | H1 | 0.0° | 0.3° |
| CA | CAM | CAI | H5 | 0.0° | 0.5° |
| OXT | C | CA | H6 | 17.5° | 120.0° |
| OXT | C | O | H7 | 0.0° | 0.1° |
| O | C | CA | H6 | 162.6° | 60.0° |
| CAM | CAI | CAE | H5 | 180.0° | 179.4° |
| CAM | CAI | CAE | CAC | 0.1° | 0.3° |
| CAI | CAM | CAH | CAD | 0.0° | 0.6° |
| CAI | CAM | CAH | H1 | 180.0° | 179.7° |
| CAM | CAI | CAE | H4 | 179.9° | 179.8° |
| CAI | CAM | CA | H6 | 41.7° | 0.0° |
| CAE | CAI | CAM | CAH | 0.1° | 0.6° |
| CAI | CAE | CAC | H4 | 180.0° | 180.0° |
| CAI | CAE | CAC | CAD | 0.1° | 0.0° |
| CAI | CAE | CAC | H3 | 179.9° | 180.0° |
| CAM | CAH | CAD | H1 | 180.0° | 179.7° |
| CAM | CAH | CAD | CAC | 0.0° | 0.3° |
| CAM | CAH | CAD | H2 | 180.0° | 179.7° |
| CAH | CAM | CAI | H5 | 180.0° | 180.0° |
| CAH | CAM | CA | H6 | 138.3° | 179.4° |
| CAE | CAC | CAD | CAH | 0.1° | 0.0° |
| CAE | CAC | CAD | H3 | 180.0° | 180.0° |
| CAE | CAC | CAD | H2 | 180.0° | 180.0° |
| CAC | CAE | CAI | H5 | 179.9° | 179.7° |
| CAH | CAD | CAC | H2 | 180.0° | 179.9° |
| CAH | CAD | CAC | H3 | 180.0° | 180.0° |
| CAC | CAD | CAH | H1 | 180.0° | 180.0° |
| CAD | CAC | CAE | H4 | 179.9° | 180.0° |
| H1 | CAH | CAD | H2 | 0.0° | 0.1° |
| H2 | CAD | CAC | H3 | 0.0° | 0.0° |
| H3 | CAC | CAE | H4 | 0.1° | 0.0° |
| H4 | CAE | CAI | H5 | 0.1° | 0.3° |
| H8 | CAJ | CAF | H9 | 0.0° | 0.1° |
| H9 | CAF | CAG | H10 | 0.0° | 0.2° |
| H10 | CAG | CAK | H11 | 0.0° | 0.5° |
