5TD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C4 | doub | 1.21Å | 1.26Å | |
| C3 | C2 | sing | 1.55Å | 1.50Å | |
| C3 | N | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.55Å | 1.52Å | |
| C4 | N | sing | 1.35Å | 1.32Å | |
| C4 | C5 | sing | 1.51Å | 1.45Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.49Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| N2 | C18 | trip | 1.14Å | 1.16Å | |
| C11 | C7 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C1 | C | sing | 1.54Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C18 | C15 | sing | 1.43Å | 1.30Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | N1 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N1 | sing | 1.39Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| C13 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C4 | N | 130.3° | 119.9° |
| O | C4 | C5 | 121.1° | 120.0° |
| C2 | C3 | N | 105.9° | 104.8° |
| C3 | C2 | C1 | 104.9° | 101.6° |
| C2 | C3 | H1 | 110.3° | 110.3° |
| C2 | C3 | H2 | 110.3° | 110.3° |
| C3 | C2 | H3 | 110.6° | 111.0° |
| C3 | C2 | H4 | 110.6° | 111.1° |
| C3 | N | C4 | 124.5° | 125.6° |
| C3 | N | C | 113.1° | 108.7° |
| N | C3 | H1 | 110.4° | 110.4° |
| N | C3 | H2 | 110.4° | 110.4° |
| C2 | C1 | C | 108.4° | 102.8° |
| C1 | C2 | H3 | 110.6° | 110.9° |
| C1 | C2 | H4 | 110.6° | 111.0° |
| C2 | C1 | H5 | 109.7° | 110.8° |
| C2 | C1 | H6 | 109.7° | 110.7° |
| N | C4 | C5 | 108.4° | 120.0° |
| C4 | N | C | 122.1° | 125.7° |
| C4 | C5 | C6 | 104.8° | 109.5° |
| C4 | C5 | H9 | 110.6° | 109.5° |
| C4 | C5 | H10 | 110.6° | 109.5° |
| N | C | C1 | 101.6° | 107.3° |
| N | C | H7 | 111.4° | 109.9° |
| N | C | H8 | 111.4° | 109.9° |
| C5 | C6 | C7 | 129.5° | 109.5° |
| C6 | C5 | H9 | 110.6° | 109.4° |
| C6 | C5 | H10 | 110.6° | 109.4° |
| C5 | C6 | H11 | 104.3° | 109.4° |
| C5 | C6 | H12 | 104.2° | 109.4° |
| C6 | C7 | C11 | 111.6° | 109.5° |
| C6 | C7 | C8 | 119.0° | 109.5° |
| C7 | C6 | H11 | 104.2° | 109.5° |
| C7 | C6 | H12 | 104.3° | 109.5° |
| C6 | C7 | H13 | 101.8° | 109.5° |
| N2 | C18 | C15 | 179.4° | 180.0° |
| C7 | C11 | C10 | 116.5° | 109.3° |
| C11 | C7 | C8 | 117.2° | 109.2° |
| C11 | C7 | H13 | 101.9° | 109.6° |
| C7 | C11 | H14 | 107.7° | 109.5° |
| C7 | C11 | H15 | 107.6° | 109.5° |
| C11 | C10 | N1 | 110.2° | 109.5° |
| C10 | C11 | H14 | 107.7° | 109.5° |
| C10 | C11 | H15 | 107.7° | 109.5° |
| C11 | C10 | H16 | 109.3° | 109.4° |
| C11 | C10 | H17 | 109.3° | 109.5° |
| C | C1 | H5 | 109.8° | 110.9° |
| C | C1 | H6 | 109.8° | 110.6° |
| C1 | C | H7 | 111.4° | 110.0° |
| C1 | C | H8 | 111.4° | 109.8° |
| C7 | C8 | C9 | 118.2° | 109.3° |
| C8 | C7 | H13 | 101.6° | 109.5° |
| C7 | C8 | H20 | 107.3° | 109.5° |
| C7 | C8 | H21 | 107.3° | 109.5° |
| C18 | C15 | C14 | 119.4° | 120.1° |
| C18 | C15 | C16 | 120.3° | 120.1° |
| C15 | C14 | C13 | 119.3° | 119.9° |
| C14 | C15 | C16 | 120.3° | 119.8° |
| C15 | C14 | H24 | 120.3° | 120.0° |
| C14 | C13 | C12 | 122.0° | 120.1° |
| C13 | C14 | H24 | 120.4° | 120.1° |
| C14 | C13 | H25 | 119.0° | 120.0° |
| C15 | C16 | C17 | 119.6° | 119.9° |
| C15 | C16 | H23 | 120.2° | 120.1° |
| C13 | C12 | C17 | 118.0° | 120.1° |
| C13 | C12 | N1 | 119.6° | 120.0° |
| C12 | C13 | H25 | 119.0° | 119.9° |
| C10 | N1 | C12 | 118.4° | 111.0° |
| C10 | N1 | C9 | 118.6° | 111.2° |
| N1 | C10 | H16 | 109.3° | 109.5° |
| N1 | C10 | H17 | 109.3° | 109.5° |
| C16 | C17 | C12 | 120.8° | 120.1° |
| C16 | C17 | H22 | 119.6° | 119.9° |
| C17 | C16 | H23 | 120.2° | 120.0° |
| C17 | C12 | N1 | 122.4° | 119.9° |
| C12 | C17 | H22 | 119.6° | 120.0° |
| C12 | N1 | C9 | 122.5° | 111.0° |
| C8 | C9 | N1 | 111.9° | 109.5° |
| C8 | C9 | H18 | 108.9° | 109.5° |
| C8 | C9 | H19 | 108.9° | 109.5° |
| C9 | C8 | H20 | 107.3° | 109.6° |
| C9 | C8 | H21 | 107.2° | 109.5° |
| N1 | C9 | H18 | 108.9° | 109.4° |
| N1 | C9 | H19 | 108.9° | 109.4° |
| H1 | C3 | H2 | 109.5° | 110.4° |
| H3 | C2 | H4 | 109.5° | 110.9° |
| H5 | C1 | H6 | 109.5° | 110.8° |
| H7 | C | H8 | 109.5° | 110.0° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.4° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H20 | C8 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C4 | N | C3 | 15.8° | 179.7° |
| O | C4 | N | C5 | 176.2° | 179.7° |
| O | C4 | N | C | 171.7° | 0.1° |
| O | C4 | C5 | C6 | 5.4° | 0.0° |
| O | C4 | C5 | H9 | 124.7° | 120.0° |
| O | C4 | C5 | H10 | 113.8° | 119.9° |
| C2 | C3 | N | H1 | 119.4° | 118.8° |
| C2 | C3 | N | H2 | 119.4° | 118.8° |
| C3 | C2 | C1 | H3 | 119.3° | 118.1° |
| C3 | C2 | C1 | H4 | 119.3° | 118.2° |
| C2 | C3 | N | C4 | 173.2° | 155.8° |
| C2 | C3 | N | C | 0.1° | 23.9° |
| C3 | C2 | C1 | C | 24.5° | 35.7° |
| C2 | C3 | H1 | H2 | 121.6° | 122.3° |
| C3 | C2 | H3 | H4 | 122.1° | 124.0° |
| C3 | C2 | C1 | H5 | 95.4° | 82.8° |
| C3 | C2 | C1 | H6 | 144.3° | 153.8° |
| N | C3 | C2 | C1 | 14.8° | 37.1° |
| C3 | N | C4 | C | 172.6° | 179.7° |
| C3 | N | C4 | C5 | 160.4° | 0.6° |
| C3 | N | C | C1 | 14.6° | 0.7° |
| N | C3 | H1 | H2 | 121.7° | 122.3° |
| N | C3 | C2 | H3 | 134.1° | 155.0° |
| N | C3 | C2 | H4 | 104.5° | 81.0° |
| C3 | N | C | H7 | 104.1° | 120.3° |
| C3 | N | C | H8 | 133.3° | 118.6° |
| C2 | C1 | C | N | 23.7° | 22.6° |
| C2 | C1 | C | H5 | 119.8° | 118.4° |
| C2 | C1 | C | H6 | 119.8° | 118.2° |
| C1 | C2 | C3 | H1 | 134.2° | 81.8° |
| C1 | C2 | C3 | H2 | 104.7° | 155.9° |
| C1 | C2 | H3 | H4 | 122.1° | 123.8° |
| C2 | C1 | H5 | H6 | 120.5° | 123.3° |
| C2 | C1 | C | H7 | 95.0° | 97.0° |
| C2 | C1 | C | H8 | 142.4° | 141.9° |
| N | C4 | C5 | C6 | 178.0° | 179.7° |
| C4 | N | C | C1 | 172.1° | 179.0° |
| C4 | N | C3 | H1 | 53.8° | 85.4° |
| C4 | N | C3 | H2 | 67.3° | 37.0° |
| C4 | N | C | H7 | 69.2° | 59.4° |
| C4 | N | C | H8 | 53.3° | 61.7° |
| N | C4 | C5 | H9 | 58.7° | 60.3° |
| N | C4 | C5 | H10 | 62.8° | 59.7° |
| C5 | C4 | N | C | 12.1° | 179.7° |
| C4 | C5 | C6 | H9 | 119.3° | 120.0° |
| C4 | C5 | C6 | H10 | 119.3° | 120.0° |
| C4 | C5 | C6 | C7 | 161.7° | 180.0° |
| C4 | C5 | H9 | H10 | 122.2° | 120.0° |
| C4 | C5 | C6 | H11 | 39.1° | 60.0° |
| C4 | C5 | C6 | H12 | 75.7° | 60.0° |
| N | C | C1 | H7 | 118.7° | 119.5° |
| N | C | C1 | H8 | 118.7° | 119.3° |
| C | N | C3 | H1 | 119.4° | 94.9° |
| C | N | C3 | H2 | 119.5° | 142.7° |
| N | C | C1 | H5 | 96.1° | 95.9° |
| N | C | C1 | H6 | 143.5° | 140.8° |
| N | C | H7 | H8 | 123.7° | 121.0° |
| C5 | C6 | C7 | H11 | 122.6° | 119.9° |
| C5 | C6 | C7 | H12 | 122.6° | 120.0° |
| C5 | C6 | C7 | C11 | 151.1° | 65.3° |
| C5 | C6 | C7 | C8 | 9.7° | 175.0° |
| C6 | C5 | H9 | H10 | 122.2° | 119.9° |
| C5 | C6 | H11 | H12 | 111.1° | 119.9° |
| C5 | C6 | C7 | H13 | 100.9° | 54.9° |
| C6 | C7 | C11 | C8 | 142.1° | 119.9° |
| C6 | C7 | C11 | H13 | 108.0° | 120.1° |
| C6 | C7 | C11 | C10 | 156.9° | 177.5° |
| C6 | C7 | C8 | H13 | 110.7° | 120.1° |
| C6 | C7 | C8 | C9 | 172.0° | 177.6° |
| C7 | C6 | C5 | H9 | 79.1° | 60.0° |
| C7 | C6 | C5 | H10 | 42.4° | 60.0° |
| C7 | C6 | H11 | H12 | 111.1° | 120.1° |
| C6 | C7 | C11 | H14 | 82.1° | 62.5° |
| C6 | C7 | C11 | H15 | 35.9° | 57.6° |
| C6 | C7 | C8 | H20 | 50.8° | 57.6° |
| C6 | C7 | C8 | H21 | 66.7° | 62.4° |
| N2 | C18 | C15 | C14 | 100.8° | 119.1° |
| N2 | C18 | C15 | C16 | 77.2° | 60.9° |
| C7 | C11 | C10 | H14 | 121.0° | 120.0° |
| C7 | C11 | C10 | H15 | 121.0° | 119.9° |
| C11 | C7 | C8 | H13 | 110.1° | 120.0° |
| C7 | C11 | C10 | N1 | 27.4° | 59.1° |
| C11 | C7 | C8 | C9 | 32.8° | 57.7° |
| C11 | C7 | C6 | H11 | 86.3° | 54.6° |
| C11 | C7 | C6 | H12 | 28.5° | 174.7° |
| C7 | C11 | H14 | H15 | 116.8° | 120.1° |
| C7 | C11 | C10 | H16 | 147.6° | 60.9° |
| C7 | C11 | C10 | H17 | 92.6° | 179.2° |
| C11 | C7 | C8 | H20 | 88.5° | 62.3° |
| C11 | C7 | C8 | H21 | 154.0° | 177.6° |
| C10 | C11 | C7 | C8 | 14.8° | 57.6° |
| C11 | C10 | N1 | H16 | 120.1° | 120.0° |
| C11 | C10 | N1 | H17 | 120.1° | 120.1° |
| C11 | C10 | N1 | C12 | 114.0° | 174.2° |
| C11 | C10 | N1 | C9 | 58.4° | 61.7° |
| C10 | C11 | C7 | H13 | 95.1° | 62.3° |
| C10 | C11 | H14 | H15 | 116.8° | 120.0° |
| C11 | C10 | H16 | H17 | 119.7° | 119.9° |
| C | C1 | C2 | H3 | 143.8° | 153.8° |
| C | C1 | C2 | H4 | 94.8° | 82.4° |
| C | C1 | H5 | H6 | 120.5° | 123.2° |
| C1 | C | H7 | H8 | 123.7° | 121.0° |
| C7 | C8 | C9 | H20 | 121.3° | 120.0° |
| C7 | C8 | C9 | H21 | 121.3° | 119.9° |
| C7 | C8 | C9 | N1 | 6.0° | 59.2° |
| C8 | C7 | C6 | H11 | 132.3° | 65.1° |
| C8 | C7 | C6 | H12 | 112.9° | 55.0° |
| C8 | C7 | C11 | H14 | 135.8° | 177.6° |
| C8 | C7 | C11 | H15 | 106.3° | 62.3° |
| C7 | C8 | C9 | H18 | 126.4° | 60.8° |
| C7 | C8 | C9 | H19 | 114.3° | 179.2° |
| C7 | C8 | H20 | H21 | 116.1° | 120.0° |
| C18 | C15 | C14 | C16 | 178.0° | 179.9° |
| C18 | C15 | C14 | C13 | 178.4° | 179.7° |
| C18 | C15 | C16 | C17 | 178.1° | 179.9° |
| C18 | C15 | C16 | H23 | 1.9° | 0.1° |
| C18 | C15 | C14 | H24 | 1.6° | 0.0° |
| C15 | C14 | C13 | H24 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.4° | 0.5° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H23 | 179.9° | 180.0° |
| C15 | C14 | C13 | H25 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.2° |
| C14 | C13 | C12 | H25 | 180.0° | 179.5° |
| C14 | C13 | C12 | C17 | 1.6° | 0.5° |
| C14 | C13 | C12 | N1 | 178.5° | 179.7° |
| C15 | C16 | C17 | H23 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 1.1° | 0.0° |
| C15 | C16 | C17 | H22 | 179.0° | 179.9° |
| C16 | C15 | C14 | H24 | 179.6° | 180.0° |
| C13 | C12 | N1 | C10 | 11.4° | 0.2° |
| C13 | C12 | C17 | C16 | 1.9° | 0.3° |
| C13 | C12 | C17 | N1 | 176.8° | 179.8° |
| C13 | C12 | N1 | C9 | 176.5° | 124.0° |
| C13 | C12 | C17 | H22 | 178.2° | 179.8° |
| C12 | C13 | C14 | H24 | 179.6° | 179.8° |
| C10 | N1 | C12 | C17 | 165.4° | 180.0° |
| C10 | N1 | C12 | C9 | 172.1° | 124.2° |
| C10 | N1 | C9 | C8 | 41.1° | 61.7° |
| N1 | C10 | C11 | H14 | 93.6° | 179.1° |
| N1 | C10 | C11 | H15 | 148.4° | 60.8° |
| N1 | C10 | H16 | H17 | 119.6° | 120.0° |
| C10 | N1 | C9 | H18 | 79.3° | 58.3° |
| C10 | N1 | C9 | H19 | 161.4° | 178.2° |
| C16 | C17 | C12 | H22 | 180.0° | 179.9° |
| C16 | C17 | C12 | N1 | 178.7° | 180.0° |
| C17 | C12 | N1 | C9 | 6.7° | 55.8° |
| C12 | C17 | C16 | H23 | 178.9° | 180.0° |
| C17 | C12 | C13 | H25 | 178.5° | 180.0° |
| C12 | N1 | C9 | C8 | 131.0° | 174.2° |
| C12 | N1 | C10 | H16 | 6.2° | 65.8° |
| C12 | N1 | C10 | H17 | 125.9° | 54.1° |
| C12 | N1 | C9 | H18 | 108.6° | 65.8° |
| C12 | N1 | C9 | H19 | 10.6° | 54.1° |
| N1 | C12 | C17 | H22 | 1.4° | 0.1° |
| N1 | C12 | C13 | H25 | 1.6° | 0.2° |
| C8 | C9 | N1 | H18 | 120.4° | 120.0° |
| C8 | C9 | N1 | H19 | 120.4° | 120.0° |
| C9 | C8 | C7 | H13 | 77.3° | 62.3° |
| C8 | C9 | H18 | H19 | 118.9° | 120.0° |
| C9 | C8 | H20 | H21 | 116.0° | 120.1° |
| C9 | N1 | C10 | H16 | 178.6° | 58.3° |
| C9 | N1 | C10 | H17 | 61.7° | 178.2° |
| N1 | C9 | H18 | H19 | 118.9° | 119.9° |
| N1 | C9 | C8 | H20 | 115.2° | 60.8° |
| N1 | C9 | C8 | H21 | 127.3° | 179.1° |
| H1 | C3 | C2 | H3 | 106.5° | 36.2° |
| H1 | C3 | C2 | H4 | 14.9° | 160.1° |
| H2 | C3 | C2 | H3 | 14.6° | 86.1° |
| H2 | C3 | C2 | H4 | 136.0° | 37.8° |
| H3 | C2 | C1 | H5 | 23.9° | 35.3° |
| H3 | C2 | C1 | H6 | 96.4° | 88.1° |
| H4 | C2 | C1 | H5 | 145.4° | 159.0° |
| H4 | C2 | C1 | H6 | 25.1° | 35.7° |
| H5 | C1 | C | H7 | 145.1° | 144.6° |
| H5 | C1 | C | H8 | 22.6° | 23.5° |
| H6 | C1 | C | H7 | 24.8° | 21.2° |
| H6 | C1 | C | H8 | 97.8° | 99.9° |
| H9 | C5 | C6 | H11 | 158.4° | 180.0° |
| H9 | C5 | C6 | H12 | 43.5° | 60.1° |
| H10 | C5 | C6 | H11 | 80.2° | 60.0° |
| H10 | C5 | C6 | H12 | 165.0° | 180.0° |
| H11 | C6 | C7 | H13 | 21.7° | 174.8° |
| H12 | C6 | C7 | H13 | 136.5° | 65.1° |
| H13 | C7 | C11 | H14 | 25.9° | 57.6° |
| H13 | C7 | C11 | H15 | 143.8° | 177.8° |
| H13 | C7 | C8 | H20 | 161.4° | 177.7° |
| H13 | C7 | C8 | H21 | 43.9° | 57.7° |
| H14 | C11 | C10 | H16 | 26.5° | 59.1° |
| H14 | C11 | C10 | H17 | 146.3° | 60.8° |
| H15 | C11 | C10 | H16 | 91.4° | 179.2° |
| H15 | C11 | C10 | H17 | 28.4° | 59.3° |
| H18 | C9 | C8 | H20 | 5.2° | 179.2° |
| H18 | C9 | C8 | H21 | 112.3° | 59.1° |
| H19 | C9 | C8 | H20 | 124.4° | 59.2° |
| H19 | C9 | C8 | H21 | 6.9° | 60.9° |
| H22 | C17 | C16 | H23 | 1.0° | 0.1° |
| H24 | C14 | C13 | H25 | 0.4° | 0.2° |
