EXL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.46Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| N02 | C16 | sing | 1.38Å | 1.34Å | Aromatic |
| N02 | C03 | sing | 1.37Å | 1.33Å | Aromatic |
| C16 | C11 | doub | 1.41Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.34Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C04 | sing | 1.46Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| C05 | CA | sing | 1.53Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.26Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C16 | 124.4° | 125.1° |
| C01 | N02 | C03 | 125.9° | 125.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H12 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.4° |
| C14 | C15 | C16 | 119.9° | 119.7° |
| C15 | C14 | C13 | 120.0° | 120.7° |
| C15 | C14 | H10 | 120.0° | 119.6° |
| C14 | C15 | H11 | 120.1° | 120.1° |
| C15 | C16 | N02 | 131.0° | 133.5° |
| C15 | C16 | C11 | 120.1° | 119.4° |
| C16 | C15 | H11 | 120.0° | 120.1° |
| C14 | C13 | C12 | 120.1° | 120.5° |
| C14 | C13 | H9 | 120.0° | 119.8° |
| C13 | C14 | H10 | 120.0° | 119.7° |
| C16 | N02 | C03 | 109.7° | 109.8° |
| N02 | C16 | C11 | 108.9° | 107.1° |
| N02 | C03 | C04 | 108.9° | 110.0° |
| N02 | C03 | H4 | 125.5° | 125.0° |
| C16 | C11 | C12 | 119.9° | 119.9° |
| C16 | C11 | C04 | 106.7° | 106.1° |
| C03 | C04 | C11 | 105.7° | 107.0° |
| C03 | C04 | C05 | 128.9° | 126.5° |
| C04 | C03 | H4 | 125.5° | 125.1° |
| C13 | C12 | C11 | 119.9° | 119.7° |
| C13 | C12 | H8 | 120.1° | 120.1° |
| C12 | C13 | H9 | 120.0° | 119.7° |
| C12 | C11 | C04 | 133.4° | 134.0° |
| C11 | C12 | H8 | 120.0° | 120.1° |
| C11 | C04 | C05 | 125.4° | 126.5° |
| C04 | C05 | CA | 112.0° | 109.5° |
| C04 | C05 | H5 | 108.9° | 109.4° |
| C04 | C05 | H6 | 108.8° | 109.5° |
| C05 | CA | C | 108.4° | 109.4° |
| C05 | CA | N | 109.5° | 109.5° |
| CA | C05 | H5 | 108.8° | 109.5° |
| CA | C05 | H6 | 108.9° | 109.5° |
| C05 | CA | HA | 109.3° | 109.4° |
| O | C | CA | 121.3° | 120.0° |
| O | C | OXT | 118.6° | 120.0° |
| CA | C | OXT | 120.1° | 120.0° |
| C | CA | N | 110.0° | 109.5° |
| C | CA | HA | 109.3° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
| N | CA | HA | 110.2° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| H1 | C01 | H12 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H12 | C01 | H3 | 109.5° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C16 | C15 | 0.1° | 0.0° |
| C01 | N02 | C16 | C03 | 180.0° | 179.9° |
| C01 | N02 | C16 | C11 | 179.9° | 179.7° |
| C01 | N02 | C03 | C04 | 179.8° | 179.7° |
| N02 | C01 | H1 | H12 | 120.0° | 120.1° |
| N02 | C01 | H1 | H3 | 120.0° | 119.9° |
| N02 | C01 | H12 | H3 | 120.0° | 119.9° |
| C01 | N02 | C03 | H4 | 0.2° | 0.1° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | N02 | 180.0° | 179.6° |
| C14 | C15 | C16 | C11 | 0.2° | 0.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H9 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | N02 | C11 | 179.8° | 179.7° |
| C15 | C16 | N02 | C03 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 0.3° | 0.0° |
| C15 | C16 | C11 | C04 | 179.8° | 180.0° |
| C16 | C15 | C14 | H10 | 179.8° | 180.0° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H8 | 179.6° | 179.9° |
| C13 | C14 | C15 | H11 | 179.8° | 179.9° |
| C16 | N02 | C03 | C04 | 0.2° | 0.5° |
| N02 | C16 | C11 | C12 | 179.9° | 179.7° |
| N02 | C16 | C11 | C04 | 0.0° | 0.3° |
| C16 | N02 | C01 | H1 | 180.0° | 90.0° |
| C16 | N02 | C01 | H12 | 60.0° | 149.9° |
| C16 | N02 | C01 | H3 | 60.0° | 30.0° |
| C16 | N02 | C03 | H4 | 179.8° | 179.8° |
| N02 | C16 | C15 | H11 | 0.0° | 0.4° |
| C03 | N02 | C16 | C11 | 0.2° | 0.5° |
| N02 | C03 | C04 | H4 | 180.0° | 179.7° |
| N02 | C03 | C04 | C11 | 0.2° | 0.3° |
| N02 | C03 | C04 | C05 | 179.4° | 179.7° |
| C03 | N02 | C01 | H1 | 0.1° | 90.2° |
| C03 | N02 | C01 | H12 | 120.0° | 29.9° |
| C03 | N02 | C01 | H3 | 119.9° | 149.9° |
| C16 | C11 | C04 | C03 | 0.1° | 0.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.0° |
| C16 | C11 | C12 | C04 | 179.9° | 180.0° |
| C16 | C11 | C04 | C05 | 179.3° | 180.0° |
| C16 | C11 | C12 | H8 | 179.7° | 179.9° |
| C11 | C16 | C15 | H11 | 179.8° | 179.9° |
| C03 | C04 | C11 | C12 | 179.7° | 180.0° |
| C03 | C04 | C11 | C05 | 179.2° | 180.0° |
| C03 | C04 | C05 | CA | 77.3° | 95.0° |
| C03 | C04 | C05 | H5 | 162.3° | 25.0° |
| C03 | C04 | C05 | H6 | 43.0° | 145.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | C04 | 179.8° | 180.0° |
| C12 | C13 | C14 | H10 | 179.7° | 179.9° |
| C12 | C11 | C04 | C05 | 0.6° | 0.0° |
| C11 | C12 | C13 | H9 | 179.6° | 180.0° |
| C11 | C04 | C05 | CA | 101.7° | 85.0° |
| C11 | C04 | C03 | H4 | 179.8° | 180.0° |
| C11 | C04 | C05 | H5 | 18.7° | 155.0° |
| C11 | C04 | C05 | H6 | 138.0° | 35.0° |
| C04 | C11 | C12 | H8 | 0.2° | 0.1° |
| C04 | C05 | CA | H5 | 120.4° | 120.0° |
| C04 | C05 | CA | H6 | 120.4° | 120.0° |
| C04 | C05 | CA | C | 59.4° | 175.0° |
| C04 | C05 | CA | N | 60.6° | 65.0° |
| C05 | C04 | C03 | H4 | 0.6° | 0.1° |
| C04 | C05 | H5 | H6 | 118.9° | 120.0° |
| C04 | C05 | CA | HA | 178.5° | 55.0° |
| C05 | CA | C | O | 62.3° | 100.0° |
| C05 | CA | C | N | 119.7° | 120.0° |
| C05 | CA | C | HA | 119.1° | 119.9° |
| C05 | CA | C | OXT | 117.8° | 80.0° |
| C05 | CA | N | HA | 120.3° | 120.0° |
| CA | C05 | H5 | H6 | 118.9° | 120.1° |
| C05 | CA | N | H | 180.0° | 60.0° |
| C05 | CA | N | H2 | 60.0° | 64.0° |
| O | C | CA | OXT | 180.0° | 180.0° |
| O | C | CA | N | 178.0° | 20.0° |
| O | C | CA | HA | 56.8° | 140.1° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| C | CA | N | HA | 120.6° | 120.0° |
| C | CA | C05 | H5 | 179.8° | 55.0° |
| C | CA | C05 | H6 | 60.9° | 65.0° |
| C | CA | N | H | 60.9° | 60.0° |
| C | CA | N | H2 | 59.1° | 176.0° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| OXT | C | CA | N | 2.0° | 160.0° |
| OXT | C | CA | HA | 123.2° | 40.0° |
| N | CA | C05 | H5 | 59.7° | 175.0° |
| N | CA | C05 | H6 | 179.0° | 55.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| H1 | C01 | H12 | H3 | 120.0° | 120.0° |
| H5 | C05 | CA | HA | 61.1° | 65.0° |
| H6 | C05 | CA | HA | 58.2° | 175.0° |
| HA | CA | N | H | 59.7° | 179.9° |
| HA | CA | N | H2 | 179.7° | 56.0° |
| H8 | C12 | C13 | H9 | 0.4° | 0.0° |
| H9 | C13 | C14 | H10 | 0.3° | 0.0° |
| H10 | C14 | C15 | H11 | 0.2° | 0.0° |
