3XT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C11 | C6 | sing | 1.53Å | 1.55Å | |
| O14 | C13 | doub | 1.22Å | 1.25Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.35Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.45Å | |
| C13 | N12 | sing | 1.35Å | 1.37Å | |
| F22 | C17 | sing | 1.35Å | 1.39Å | |
| C15 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| N12 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | C4 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| N3 | C2 | sing | 1.46Å | 1.44Å | |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N21 | sing | 1.39Å | 1.39Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C4 | O5 | doub | 1.21Å | 1.24Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | N1 | doub | 1.28Å | 1.30Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| N12 | H19 | sing | 0.97Å | 1.00Å | |
| N21 | H20 | sing | 0.97Å | 1.00Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 110.8° | 109.5° |
| C10 | C11 | C6 | 109.4° | 109.5° |
| C10 | C11 | H1 | 109.5° | 109.5° |
| C10 | C11 | H2 | 109.5° | 109.4° |
| C11 | C10 | H3 | 109.1° | 109.5° |
| C11 | C10 | H4 | 109.1° | 109.4° |
| C10 | C9 | C8 | 109.5° | 109.4° |
| C9 | C10 | H3 | 109.1° | 109.4° |
| C9 | C10 | H4 | 109.1° | 109.5° |
| C10 | C9 | H5 | 109.5° | 109.4° |
| C10 | C9 | H6 | 109.5° | 109.5° |
| C11 | C6 | N12 | 110.8° | 109.5° |
| C11 | C6 | C4 | 114.2° | 109.5° |
| C11 | C6 | C7 | 108.2° | 109.5° |
| C6 | C11 | H1 | 109.5° | 109.5° |
| C6 | C11 | H2 | 109.5° | 109.5° |
| O14 | C13 | C15 | 122.5° | 120.0° |
| O14 | C13 | N12 | 117.8° | 120.0° |
| C9 | C8 | C7 | 113.1° | 109.5° |
| C8 | C9 | H5 | 109.5° | 109.5° |
| C8 | C9 | H6 | 109.5° | 109.5° |
| C9 | C8 | H7 | 108.6° | 109.5° |
| C9 | C8 | H8 | 108.6° | 109.5° |
| C15 | C16 | C17 | 118.3° | 119.9° |
| C16 | C15 | C13 | 117.5° | 120.0° |
| C16 | C15 | C20 | 119.4° | 119.9° |
| C15 | C16 | H15 | 120.8° | 120.1° |
| C16 | C17 | F22 | 119.7° | 120.0° |
| C16 | C17 | C18 | 125.0° | 120.0° |
| C17 | C16 | H15 | 120.9° | 120.1° |
| C15 | C13 | N12 | 119.7° | 120.0° |
| C13 | C15 | C20 | 123.0° | 120.0° |
| C13 | N12 | C6 | 122.9° | 120.0° |
| C13 | N12 | H19 | 118.5° | 120.1° |
| F22 | C17 | C18 | 115.3° | 119.9° |
| C15 | C20 | C19 | 121.4° | 120.0° |
| C15 | C20 | H17 | 119.3° | 120.0° |
| C17 | C18 | C19 | 116.9° | 120.1° |
| C17 | C18 | N21 | 121.5° | 120.0° |
| N12 | C6 | C4 | 108.0° | 109.5° |
| N12 | C6 | C7 | 109.5° | 109.4° |
| C6 | N12 | H19 | 118.5° | 120.0° |
| C4 | C6 | C7 | 106.0° | 109.5° |
| C6 | C4 | N3 | 119.6° | 120.0° |
| C6 | C4 | O5 | 119.3° | 120.1° |
| C6 | C7 | C8 | 112.6° | 109.5° |
| C6 | C7 | H13 | 108.7° | 109.5° |
| C6 | C7 | H14 | 108.7° | 109.5° |
| C4 | N3 | C2 | 122.3° | 120.0° |
| N3 | C4 | O5 | 120.9° | 120.0° |
| C4 | N3 | H18 | 118.9° | 120.0° |
| N3 | C2 | C1 | 118.2° | 109.5° |
| N3 | C2 | H10 | 107.3° | 109.5° |
| N3 | C2 | H11 | 107.2° | 109.5° |
| C2 | N3 | H18 | 118.8° | 120.0° |
| C20 | C19 | C18 | 118.9° | 120.1° |
| C20 | C19 | H16 | 120.6° | 120.0° |
| C19 | C20 | H17 | 119.3° | 120.0° |
| C19 | C18 | N21 | 121.6° | 119.9° |
| C18 | C19 | H16 | 120.5° | 119.9° |
| C18 | N21 | H20 | 109.5° | 120.0° |
| C18 | N21 | H21 | 109.5° | 120.0° |
| C7 | C8 | H7 | 108.5° | 109.4° |
| C7 | C8 | H8 | 108.6° | 109.5° |
| C8 | C7 | H13 | 108.7° | 109.5° |
| C8 | C7 | H14 | 108.7° | 109.5° |
| C2 | C1 | N1 | 128.0° | 120.0° |
| C2 | C1 | H9 | 116.0° | 120.0° |
| C1 | C2 | H10 | 107.2° | 109.5° |
| C1 | C2 | H11 | 107.3° | 109.4° |
| N1 | C1 | H9 | 116.0° | 120.0° |
| C1 | N1 | H12 | 112.0° | 119.9° |
| H1 | C11 | H2 | 109.5° | 109.4° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.4° |
| H13 | C7 | H14 | 109.5° | 109.5° |
| H20 | N21 | H21 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H3 | 120.2° | 120.0° |
| C11 | C10 | C9 | H4 | 120.2° | 120.0° |
| C10 | C11 | C6 | H1 | 120.0° | 120.0° |
| C10 | C11 | C6 | H2 | 120.0° | 120.0° |
| C11 | C10 | C9 | C8 | 57.3° | 60.0° |
| C10 | C11 | C6 | N12 | 60.2° | 60.0° |
| C10 | C11 | C6 | C4 | 177.6° | 179.9° |
| C10 | C11 | C6 | C7 | 59.8° | 60.0° |
| C10 | C11 | H1 | H2 | 120.0° | 119.9° |
| C11 | C10 | H3 | H4 | 119.4° | 120.0° |
| C11 | C10 | C9 | H5 | 62.7° | 60.0° |
| C11 | C10 | C9 | H6 | 177.3° | 180.0° |
| C9 | C10 | C11 | C6 | 62.6° | 60.0° |
| C10 | C9 | C8 | H5 | 120.0° | 120.0° |
| C10 | C9 | C8 | H6 | 120.0° | 119.9° |
| C10 | C9 | C8 | C7 | 52.8° | 60.0° |
| C9 | C10 | C11 | H1 | 177.4° | 179.9° |
| C9 | C10 | C11 | H2 | 57.4° | 60.0° |
| C9 | C10 | H3 | H4 | 119.4° | 120.0° |
| C10 | C9 | H5 | H6 | 120.0° | 120.0° |
| C10 | C9 | C8 | H7 | 173.3° | 179.9° |
| C10 | C9 | C8 | H8 | 67.8° | 60.0° |
| C11 | C6 | N12 | C13 | 70.1° | 179.5° |
| C11 | C6 | N12 | C4 | 125.8° | 120.0° |
| C11 | C6 | N12 | C7 | 119.2° | 120.0° |
| C11 | C6 | C4 | C7 | 119.0° | 120.0° |
| C11 | C6 | C4 | N3 | 17.6° | 85.0° |
| C11 | C6 | C7 | C8 | 55.8° | 60.0° |
| C11 | C6 | C4 | O5 | 167.7° | 95.1° |
| C6 | C11 | H1 | H2 | 120.1° | 120.0° |
| C6 | C11 | C10 | H3 | 177.2° | 180.0° |
| C6 | C11 | C10 | H4 | 57.6° | 60.0° |
| C11 | C6 | C7 | H13 | 176.3° | 60.0° |
| C11 | C6 | C7 | H14 | 64.6° | 180.0° |
| C11 | C6 | N12 | H19 | 109.9° | 0.6° |
| O14 | C13 | C15 | C16 | 16.3° | 179.7° |
| O14 | C13 | C15 | N12 | 177.6° | 180.0° |
| O14 | C13 | C15 | C20 | 167.7° | 0.0° |
| O14 | C13 | N12 | C6 | 9.9° | 4.8° |
| O14 | C13 | N12 | H19 | 170.1° | 175.1° |
| C9 | C8 | C7 | C6 | 53.3° | 60.0° |
| C9 | C8 | C7 | H7 | 120.6° | 120.0° |
| C9 | C8 | C7 | H8 | 120.5° | 120.0° |
| C8 | C9 | C10 | H3 | 177.5° | 179.9° |
| C8 | C9 | C10 | H4 | 62.9° | 60.0° |
| C8 | C9 | H5 | H6 | 120.0° | 120.0° |
| C9 | C8 | H7 | H8 | 118.4° | 120.1° |
| C9 | C8 | C7 | H13 | 173.7° | 60.0° |
| C9 | C8 | C7 | H14 | 67.2° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C16 | C15 | C13 | C20 | 176.0° | 179.7° |
| C16 | C15 | C13 | N12 | 161.4° | 0.3° |
| C15 | C16 | C17 | F22 | 179.1° | 180.0° |
| C15 | C16 | C17 | C18 | 1.6° | 0.0° |
| C16 | C15 | C20 | C19 | 3.5° | 0.6° |
| C16 | C15 | C20 | H17 | 176.5° | 179.8° |
| C17 | C16 | C15 | C13 | 174.4° | 180.0° |
| C16 | C17 | F22 | C18 | 177.7° | 179.9° |
| C17 | C16 | C15 | C20 | 1.8° | 0.3° |
| C16 | C17 | C18 | C19 | 3.1° | 0.0° |
| C16 | C17 | C18 | N21 | 175.4° | 180.0° |
| C15 | C13 | N12 | C6 | 167.9° | 175.2° |
| C13 | C15 | C20 | C19 | 172.4° | 179.7° |
| C13 | C15 | C16 | H15 | 5.6° | 0.0° |
| C13 | C15 | C20 | H17 | 7.6° | 0.1° |
| C15 | C13 | N12 | H19 | 12.2° | 4.9° |
| N12 | C13 | C15 | C20 | 14.7° | 180.0° |
| C13 | N12 | C6 | H19 | 180.0° | 179.9° |
| C13 | N12 | C6 | C4 | 55.7° | 60.5° |
| C13 | N12 | C6 | C7 | 170.7° | 59.5° |
| F22 | C17 | C18 | C19 | 179.3° | 179.9° |
| F22 | C17 | C18 | N21 | 2.2° | 0.1° |
| F22 | C17 | C16 | H15 | 0.9° | 0.0° |
| C15 | C20 | C19 | H17 | 180.0° | 179.6° |
| C15 | C20 | C19 | C18 | 1.9° | 0.6° |
| C20 | C15 | C16 | H15 | 178.2° | 179.7° |
| C15 | C20 | C19 | H16 | 178.1° | 179.7° |
| C17 | C18 | C19 | C20 | 1.3° | 0.3° |
| C17 | C18 | C19 | N21 | 178.5° | 180.0° |
| C18 | C17 | C16 | H15 | 178.4° | 180.0° |
| C17 | C18 | C19 | H16 | 178.7° | 180.0° |
| C17 | C18 | N21 | H20 | 180.0° | 0.1° |
| C17 | C18 | N21 | H21 | 60.0° | 180.0° |
| N12 | C6 | C4 | C7 | 117.2° | 120.0° |
| N12 | C6 | C4 | N3 | 141.3° | 35.0° |
| N12 | C6 | C7 | C8 | 65.0° | 60.0° |
| N12 | C6 | C4 | O5 | 43.9° | 144.9° |
| N12 | C6 | C11 | H1 | 59.7° | 60.1° |
| N12 | C6 | C11 | H2 | 179.8° | 180.0° |
| N12 | C6 | C7 | H13 | 55.4° | 180.0° |
| N12 | C6 | C7 | H14 | 174.5° | 60.0° |
| C6 | C4 | N3 | O5 | 174.6° | 179.9° |
| C6 | C4 | N3 | C2 | 177.6° | 175.4° |
| C4 | C6 | C7 | C8 | 178.8° | 180.0° |
| C4 | C6 | C11 | H1 | 62.5° | 60.0° |
| C4 | C6 | C11 | H2 | 57.6° | 60.0° |
| C4 | C6 | C7 | H13 | 60.8° | 60.0° |
| C4 | C6 | C7 | H14 | 58.3° | 60.0° |
| C6 | C4 | N3 | H18 | 2.4° | 4.6° |
| C4 | C6 | N12 | H19 | 124.3° | 119.4° |
| C7 | C6 | C4 | N3 | 101.4° | 155.0° |
| C6 | C7 | C8 | H13 | 120.4° | 120.0° |
| C6 | C7 | C8 | H14 | 120.5° | 120.0° |
| C7 | C6 | C4 | O5 | 73.3° | 24.9° |
| C7 | C6 | C11 | H1 | 179.8° | 180.0° |
| C7 | C6 | C11 | H2 | 60.2° | 60.0° |
| C6 | C7 | C8 | H7 | 173.8° | 180.0° |
| C6 | C7 | C8 | H8 | 67.3° | 60.0° |
| C6 | C7 | H13 | H14 | 118.6° | 120.0° |
| C7 | C6 | N12 | H19 | 9.4° | 120.6° |
| C4 | N3 | C2 | H18 | 180.0° | 180.0° |
| C4 | N3 | C2 | C1 | 92.0° | 180.0° |
| C4 | N3 | C2 | H10 | 29.3° | 60.0° |
| C4 | N3 | C2 | H11 | 146.8° | 60.0° |
| C2 | N3 | C4 | O5 | 7.7° | 4.5° |
| N3 | C2 | C1 | H10 | 121.3° | 120.1° |
| N3 | C2 | C1 | H11 | 121.2° | 120.0° |
| N3 | C2 | C1 | N1 | 176.6° | 125.0° |
| N3 | C2 | C1 | H9 | 3.4° | 55.0° |
| N3 | C2 | H10 | H11 | 116.1° | 120.0° |
| C20 | C19 | C18 | H16 | 180.0° | 179.6° |
| C20 | C19 | C18 | N21 | 177.2° | 179.6° |
| C18 | C19 | C20 | H17 | 178.1° | 179.8° |
| C19 | C18 | N21 | H20 | 1.6° | 179.9° |
| C19 | C18 | N21 | H21 | 121.6° | 0.0° |
| N21 | C18 | C19 | H16 | 2.8° | 0.0° |
| C18 | N21 | H20 | H21 | 120.0° | 180.0° |
| C7 | C8 | C9 | H5 | 67.3° | 59.9° |
| C7 | C8 | C9 | H6 | 172.7° | 180.0° |
| C7 | C8 | H7 | H8 | 118.3° | 120.0° |
| C8 | C7 | H13 | H14 | 118.6° | 120.0° |
| O5 | C4 | N3 | H18 | 172.3° | 175.5° |
| C2 | C1 | N1 | H9 | 180.0° | 180.0° |
| C1 | C2 | H10 | H11 | 116.1° | 119.9° |
| C2 | C1 | N1 | H12 | 180.0° | 180.0° |
| C1 | C2 | N3 | H18 | 88.0° | 0.0° |
| N1 | C1 | C2 | H10 | 62.2° | 115.0° |
| N1 | C1 | C2 | H11 | 55.4° | 5.0° |
| H1 | C11 | C10 | H3 | 57.2° | 59.9° |
| H1 | C11 | C10 | H4 | 62.4° | 60.1° |
| H2 | C11 | C10 | H3 | 62.8° | 60.0° |
| H2 | C11 | C10 | H4 | 177.6° | NaN° |
| H3 | C10 | C9 | H5 | 57.5° | 60.1° |
| H3 | C10 | C9 | H6 | 62.5° | 60.0° |
| H4 | C10 | C9 | H5 | 177.1° | 180.0° |
| H4 | C10 | C9 | H6 | 57.1° | 60.0° |
| H5 | C9 | C8 | H7 | 53.3° | 60.0° |
| H5 | C9 | C8 | H8 | 172.2° | 179.9° |
| H6 | C9 | C8 | H7 | 66.7° | 60.1° |
| H6 | C9 | C8 | H8 | 52.2° | 60.0° |
| H7 | C8 | C7 | H13 | 65.7° | 60.0° |
| H7 | C8 | C7 | H14 | 53.3° | 60.0° |
| H8 | C8 | C7 | H13 | 53.2° | 180.0° |
| H8 | C8 | C7 | H14 | 172.3° | 60.0° |
| H9 | C1 | C2 | H10 | 117.8° | 65.0° |
| H9 | C1 | C2 | H11 | 124.6° | 175.0° |
| H9 | C1 | N1 | H12 | 0.0° | 0.1° |
| H10 | C2 | N3 | H18 | 150.7° | 120.0° |
| H11 | C2 | N3 | H18 | 33.2° | 120.0° |
| H16 | C19 | C20 | H17 | 1.9° | 0.1° |
