TYT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 0.83Å | |
| N | H | sing | 1.01Å | 0.54Å | |
| N | H2 | sing | 1.01Å | 0.54Å | |
| CA | C | sing | 1.51Å | 0.83Å | |
| CA | C3 | sing | 1.53Å | 0.83Å | |
| CA | HA | sing | 1.09Å | 0.58Å | |
| C | OXT | sing | 1.34Å | 0.82Å | |
| C | O | doub | 1.21Å | 0.82Å | |
| OXT | HXT | sing | 0.97Å | 0.51Å | |
| C3 | C4 | sing | 1.53Å | 0.83Å | |
| C3 | H4 | sing | 1.09Å | 0.58Å | |
| C3 | H5 | sing | 1.09Å | 0.58Å | |
| C4 | C5 | sing | 1.50Å | 0.83Å | |
| C4 | C18 | sing | 1.53Å | 0.82Å | |
| C4 | H6 | sing | 1.09Å | 0.58Å | |
| C5 | O3 | doub | 1.21Å | 0.82Å | |
| C5 | C6 | sing | 1.40Å | 0.82Å | |
| C6 | C7 | doub | 1.36Å | 0.82Å | |
| C6 | H7 | sing | 1.08Å | 0.58Å | |
| C7 | O4 | sing | 1.35Å | 0.83Å | |
| C7 | C8 | sing | 1.48Å | 0.83Å | |
| O4 | H20 | sing | 0.97Å | 0.51Å | |
| C8 | N2 | doub | 1.29Å | 0.83Å | |
| C8 | C18 | sing | 1.51Å | 0.82Å | |
| N2 | C9 | sing | 1.47Å | 0.82Å | |
| C9 | C10 | sing | 1.53Å | 0.82Å | |
| C9 | C11 | sing | 1.53Å | 0.83Å | |
| C9 | H8 | sing | 1.09Å | 0.58Å | |
| C10 | C11 | sing | 1.53Å | 0.83Å | |
| C10 | H9 | sing | 1.09Å | 0.58Å | |
| C10 | H10 | sing | 1.09Å | 0.58Å | |
| C11 | C12 | sing | 1.51Å | 0.82Å | |
| C11 | H11 | sing | 1.09Å | 0.58Å | |
| C12 | C13 | doub | 1.38Å | 0.83Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 0.82Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 0.82Å | Aromatic |
| C13 | H12 | sing | 1.08Å | 0.58Å | |
| C14 | C15 | doub | 1.38Å | 0.83Å | Aromatic |
| C14 | H13 | sing | 1.08Å | 0.58Å | |
| C15 | C16 | sing | 1.38Å | 0.82Å | Aromatic |
| C15 | H14 | sing | 1.08Å | 0.58Å | |
| C16 | C17 | doub | 1.38Å | 0.82Å | Aromatic |
| C16 | H15 | sing | 1.08Å | 0.58Å | |
| C17 | H16 | sing | 1.08Å | 0.58Å | |
| C18 | H17 | sing | 1.09Å | 0.58Å | |
| C18 | H18 | sing | 1.09Å | 0.58Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 120.0° | 106.7° |
| CA | N | H2 | 120.0° | 106.7° |
| N | CA | C | 90.0° | 109.5° |
| N | CA | C3 | 90.0° | 109.5° |
| N | CA | HA | 179.9° | 109.5° |
| H | N | H2 | 120.0° | 106.7° |
| C | CA | C3 | 180.0° | 109.5° |
| C | CA | HA | 90.1° | 109.4° |
| CA | C | OXT | 120.0° | 120.0° |
| CA | C | O | 120.0° | 120.0° |
| C3 | CA | HA | 89.9° | 109.4° |
| CA | C3 | C4 | 180.0° | 109.5° |
| CA | C3 | H4 | 90.0° | 109.4° |
| CA | C3 | H5 | 90.1° | 109.4° |
| OXT | C | O | 120.0° | 120.0° |
| C | OXT | HXT | 120.0° | 119.9° |
| C4 | C3 | H4 | 90.0° | 109.5° |
| C4 | C3 | H5 | 89.9° | 109.5° |
| C3 | C4 | C5 | 102.8° | 109.4° |
| C3 | C4 | C18 | 137.2° | 109.4° |
| C3 | C4 | H6 | 34.4° | 109.4° |
| H4 | C3 | H5 | 179.9° | 109.5° |
| C5 | C4 | C18 | 120.0° | 109.9° |
| C5 | C4 | H6 | 137.2° | 109.3° |
| C4 | C5 | O3 | 120.0° | 118.9° |
| C4 | C5 | C6 | 120.0° | 122.2° |
| C18 | C4 | H6 | 102.8° | 109.4° |
| C4 | C18 | C8 | 120.0° | 108.0° |
| C4 | C18 | H17 | 102.9° | 109.8° |
| C4 | C18 | H18 | 137.2° | 109.8° |
| O3 | C5 | C6 | 120.0° | 118.9° |
| C5 | C6 | C7 | 120.0° | 121.3° |
| C5 | C6 | H7 | 120.0° | 119.3° |
| C7 | C6 | H7 | 120.0° | 119.3° |
| C6 | C7 | O4 | 120.0° | 120.8° |
| C6 | C7 | C8 | 120.0° | 118.4° |
| O4 | C7 | C8 | 120.0° | 120.8° |
| C7 | O4 | H20 | 120.0° | 106.8° |
| C7 | C8 | N2 | 120.0° | 121.4° |
| C7 | C8 | C18 | 120.0° | 117.2° |
| N2 | C8 | C18 | 120.0° | 121.4° |
| C8 | N2 | C9 | 120.0° | 120.0° |
| C8 | C18 | H17 | 137.1° | 109.8° |
| C8 | C18 | H18 | 102.8° | 109.7° |
| N2 | C9 | C10 | 132.8° | 117.5° |
| N2 | C9 | C11 | 167.2° | 117.5° |
| N2 | C9 | H8 | 34.3° | 115.6° |
| C10 | C9 | C11 | 60.0° | 60.0° |
| C10 | C9 | H8 | 167.1° | 117.5° |
| C9 | C10 | C11 | 60.0° | 60.0° |
| C9 | C10 | H9 | 167.1° | 117.5° |
| C9 | C10 | H10 | 132.8° | 117.4° |
| C11 | C9 | H8 | 132.9° | 117.5° |
| C9 | C11 | C10 | 60.0° | 60.0° |
| C9 | C11 | C12 | 167.1° | 117.5° |
| C9 | C11 | H11 | 132.7° | 117.6° |
| C11 | C10 | H9 | 132.8° | 117.5° |
| C11 | C10 | H10 | 167.1° | 117.5° |
| C10 | C11 | C12 | 132.9° | 117.5° |
| C10 | C11 | H11 | 167.3° | 117.5° |
| H9 | C10 | H10 | 34.3° | 115.6° |
| C12 | C11 | H11 | 34.4° | 115.5° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C11 | C12 | C17 | 120.1° | 120.0° |
| C13 | C12 | C17 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H12 | 120.0° | 120.1° |
| C12 | C17 | C16 | 120.0° | 120.0° |
| C12 | C17 | H16 | 119.9° | 120.0° |
| C14 | C13 | H12 | 120.0° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | H13 | 120.0° | 120.0° |
| C15 | C14 | H13 | 120.1° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | H14 | 119.9° | 120.0° |
| C16 | C15 | H14 | 120.0° | 119.9° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | H15 | 120.0° | 120.0° |
| C17 | C16 | H15 | 119.9° | 120.0° |
| C16 | C17 | H16 | 120.1° | 120.0° |
| H17 | C18 | H18 | 34.3° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 180.0° | 113.7° |
| N | CA | C | C3 | 180.0° | 120.0° |
| N | CA | C | HA | 180.0° | 120.0° |
| N | CA | C3 | HA | 180.0° | 120.0° |
| N | CA | C | OXT | 180.0° | 160.0° |
| N | CA | C | O | 0.0° | 20.0° |
| N | CA | C3 | C4 | 90.0° | 65.0° |
| N | CA | C3 | H4 | 0.0° | 55.0° |
| N | CA | C3 | H5 | 180.0° | 175.0° |
| H | N | CA | C | 180.0° | 53.7° |
| H | N | CA | C3 | 0.0° | 173.8° |
| H | N | CA | HA | 0.0° | 66.3° |
| H2 | N | CA | C | 0.0° | 60.0° |
| H2 | N | CA | C3 | 180.0° | 60.0° |
| H2 | N | CA | HA | 180.0° | 180.0° |
| C | CA | C3 | HA | 0.0° | 120.0° |
| CA | C | OXT | O | 180.0° | 179.9° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| C | CA | C3 | C4 | 90.0° | 175.0° |
| C | CA | C3 | H4 | 180.0° | 65.0° |
| C | CA | C3 | H5 | 0.0° | 55.0° |
| C3 | CA | C | OXT | 0.0° | 80.0° |
| C3 | CA | C | O | 180.0° | 100.0° |
| CA | C3 | C4 | H4 | 90.0° | 120.0° |
| CA | C3 | C4 | H5 | 90.0° | 120.0° |
| CA | C3 | H4 | H5 | 180.0° | 120.0° |
| CA | C3 | C4 | C5 | 90.0° | 64.5° |
| CA | C3 | C4 | C18 | 90.0° | 175.0° |
| CA | C3 | C4 | H6 | 90.0° | 55.2° |
| HA | CA | C | OXT | 0.0° | 40.0° |
| HA | CA | C | O | 180.0° | 140.1° |
| HA | CA | C3 | C4 | 90.0° | 55.0° |
| HA | CA | C3 | H4 | 180.0° | 175.0° |
| HA | CA | C3 | H5 | 0.0° | 65.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| C4 | C3 | H4 | H5 | 0.0° | 120.0° |
| C3 | C4 | C5 | C18 | 180.0° | 120.1° |
| C3 | C4 | C5 | H6 | 0.0° | 119.7° |
| C3 | C4 | C18 | H6 | 0.0° | 119.8° |
| C3 | C4 | C5 | O3 | 0.0° | 91.8° |
| C3 | C4 | C5 | C6 | 180.0° | 88.1° |
| C3 | C4 | C18 | C8 | 180.0° | 68.9° |
| C3 | C4 | C18 | H17 | 0.0° | 171.4° |
| C3 | C4 | C18 | H18 | 0.0° | 50.7° |
| H4 | C3 | C4 | C5 | 0.0° | 175.5° |
| H4 | C3 | C4 | C18 | 180.0° | 55.0° |
| H4 | C3 | C4 | H6 | 180.0° | 64.8° |
| H5 | C3 | C4 | C5 | 180.0° | 55.5° |
| H5 | C3 | C4 | C18 | 0.0° | 65.0° |
| H5 | C3 | C4 | H6 | 0.0° | 175.2° |
| C5 | C4 | C18 | H6 | 180.0° | 120.1° |
| C4 | C5 | O3 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 4.5° |
| C4 | C5 | C6 | H7 | 180.0° | 175.6° |
| C5 | C4 | C18 | C8 | 0.0° | 51.2° |
| C5 | C4 | C18 | H17 | 180.0° | 68.4° |
| C5 | C4 | C18 | H18 | 180.0° | 170.8° |
| C18 | C4 | C5 | O3 | 180.0° | 148.0° |
| C18 | C4 | C5 | C6 | 0.0° | 32.0° |
| C4 | C18 | C8 | C7 | 0.0° | 50.0° |
| C4 | C18 | C8 | N2 | 180.0° | 130.0° |
| C4 | C18 | C8 | H17 | 180.0° | 119.6° |
| C4 | C18 | C8 | H18 | 180.0° | 119.6° |
| C4 | C18 | H17 | H18 | 180.0° | 120.8° |
| H6 | C4 | C5 | O3 | 0.0° | 27.9° |
| H6 | C4 | C5 | C6 | 180.0° | 152.1° |
| H6 | C4 | C18 | C8 | 180.0° | 171.3° |
| H6 | C4 | C18 | H17 | 0.0° | 51.6° |
| H6 | C4 | C18 | H18 | 0.0° | 69.1° |
| O3 | C5 | C6 | C7 | 180.0° | 175.5° |
| O3 | C5 | C6 | H7 | 0.0° | 4.3° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | O4 | 180.0° | 179.3° |
| C5 | C6 | C7 | C8 | 0.0° | 0.7° |
| C6 | C7 | O4 | C8 | 180.0° | 180.0° |
| C6 | C7 | O4 | H20 | 0.0° | 0.0° |
| C6 | C7 | C8 | N2 | 180.0° | 156.0° |
| C6 | C7 | C8 | C18 | 0.0° | 23.9° |
| H7 | C6 | C7 | O4 | 0.0° | 0.8° |
| H7 | C6 | C7 | C8 | 180.0° | 179.2° |
| O4 | C7 | C8 | N2 | 0.0° | 23.9° |
| O4 | C7 | C8 | C18 | 180.0° | 156.1° |
| C8 | C7 | O4 | H20 | 180.0° | 180.0° |
| C7 | C8 | N2 | C18 | 180.0° | 180.0° |
| C7 | C8 | N2 | C9 | 180.0° | 6.1° |
| C7 | C8 | C18 | H17 | 180.0° | 69.6° |
| C7 | C8 | C18 | H18 | 180.0° | 169.6° |
| C8 | N2 | C9 | C10 | 180.0° | 113.8° |
| C8 | N2 | C9 | C11 | 0.0° | 177.7° |
| C8 | N2 | C9 | H8 | 0.0° | 31.9° |
| N2 | C8 | C18 | H17 | 0.0° | 110.4° |
| N2 | C8 | C18 | H18 | 0.0° | 10.4° |
| C18 | C8 | N2 | C9 | 0.0° | 173.9° |
| C8 | C18 | H17 | H18 | 0.0° | 120.7° |
| N2 | C9 | C10 | C11 | 180.0° | 107.5° |
| N2 | C9 | C10 | H8 | 0.0° | 145.0° |
| N2 | C9 | C11 | H8 | 0.0° | 145.1° |
| N2 | C9 | C10 | H9 | 0.0° | 0.1° |
| N2 | C9 | C10 | H10 | 0.0° | 145.0° |
| N2 | C9 | C11 | C12 | 0.0° | 0.0° |
| N2 | C9 | C11 | H11 | 0.0° | 145.0° |
| C10 | C9 | C11 | H8 | 180.0° | 107.5° |
| C9 | C10 | C11 | H9 | 180.0° | 107.4° |
| C9 | C10 | C11 | H10 | 180.0° | 107.4° |
| C9 | C10 | H9 | H10 | 0.0° | 145.6° |
| C10 | C9 | C11 | C12 | 180.0° | 107.5° |
| C10 | C9 | C11 | H11 | 180.0° | 107.5° |
| C9 | C11 | C12 | H11 | 0.0° | 145.7° |
| C9 | C11 | C12 | C13 | 180.0° | 120.0° |
| C9 | C11 | C12 | C17 | 0.0° | 60.3° |
| H8 | C9 | C10 | H9 | 0.0° | 145.0° |
| H8 | C9 | C10 | H10 | 0.0° | 0.0° |
| H8 | C9 | C11 | C12 | 0.0° | 145.0° |
| H8 | C9 | C11 | H11 | 0.0° | 0.0° |
| C11 | C10 | H9 | H10 | 180.0° | 145.8° |
| C10 | C11 | C12 | H11 | 180.0° | 145.6° |
| C10 | C11 | C12 | C13 | 0.0° | 171.4° |
| C10 | C11 | C12 | C17 | 180.0° | 8.4° |
| H9 | C10 | C11 | C12 | 0.0° | 0.1° |
| H9 | C10 | C11 | H11 | 0.0° | 145.0° |
| H10 | C10 | C11 | C12 | 0.0° | 145.1° |
| H10 | C10 | C11 | H11 | 0.0° | 0.1° |
| C11 | C12 | C13 | C17 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 0.0° | 0.0° |
| C11 | C12 | C17 | C16 | 180.0° | 179.8° |
| C11 | C12 | C17 | H16 | 0.0° | 0.2° |
| H11 | C11 | C12 | C13 | 180.0° | 25.7° |
| H11 | C11 | C12 | C17 | 0.0° | 154.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.0° | 0.4° |
| C13 | C12 | C17 | H16 | 180.0° | 179.9° |
| C17 | C12 | C13 | C14 | 0.0° | 0.3° |
| C17 | C12 | C13 | H12 | 180.0° | 179.7° |
| C12 | C17 | C16 | C15 | 0.0° | 0.4° |
| C12 | C17 | C16 | H16 | 180.0° | 179.6° |
| C12 | C17 | C16 | H15 | 180.0° | 179.7° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| H12 | C13 | C14 | C15 | 180.0° | 180.0° |
| H12 | C13 | C14 | H13 | 0.0° | 0.0° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| H13 | C14 | C15 | C16 | 180.0° | 180.0° |
| H13 | C14 | C15 | H14 | 0.0° | 0.1° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| H14 | C15 | C16 | C17 | 180.0° | 179.9° |
| H14 | C15 | C16 | H15 | 0.0° | 0.0° |
| H15 | C16 | C17 | H16 | 0.0° | 0.1° |
