T7W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C4 | doub | 1.21Å | 1.22Å | |
| C4 | O1 | sing | 1.34Å | 1.31Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | C5 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| O2 | C6 | doub | 1.21Å | 1.22Å | |
| C6 | N | sing | 1.35Å | 1.35Å | |
| N | C12 | sing | 1.47Å | 1.47Å | |
| N | C7 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C8 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
| C13 | O3 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | N3 | doub | 1.31Å | 1.29Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.39Å | Aromatic |
| O3 | N5 | sing | 1.21Å | 1.42Å | Aromatic |
| N1 | C9 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | C14 | sing | 1.35Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.35Å | 1.33Å | Aromatic |
| N5 | C14 | doub | 1.31Å | 1.30Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.47Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| O1 | H23 | sing | 0.97Å | 0.95Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C4 | O1 | 123.4° | 120.0° |
| O | C4 | C3 | 123.7° | 120.0° |
| O1 | C4 | C3 | 112.9° | 120.0° |
| C4 | O1 | H23 | 109.5° | 117.0° |
| C4 | C3 | C1 | 115.3° | 109.5° |
| C4 | C3 | H14 | 108.0° | 109.5° |
| C4 | C3 | H15 | 108.0° | 109.5° |
| C | C1 | C3 | 109.4° | 109.4° |
| C | C1 | C5 | 110.9° | 109.5° |
| C | C1 | C2 | 109.7° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C3 | C1 | C5 | 107.2° | 109.5° |
| C3 | C1 | C2 | 109.8° | 109.4° |
| C1 | C3 | H14 | 108.0° | 109.5° |
| C1 | C3 | H15 | 108.0° | 109.4° |
| C5 | C1 | C2 | 109.9° | 109.5° |
| C1 | C5 | C6 | 115.4° | 109.4° |
| C1 | C5 | H16 | 108.0° | 109.5° |
| C1 | C5 | H17 | 108.0° | 109.5° |
| C1 | C2 | H11 | 109.5° | 109.4° |
| C1 | C2 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C5 | C6 | O2 | 121.0° | 120.0° |
| C5 | C6 | N | 118.6° | 120.0° |
| C6 | C5 | H16 | 108.0° | 109.5° |
| C6 | C5 | H17 | 108.0° | 109.4° |
| O2 | C6 | N | 120.3° | 120.1° |
| C6 | N | C12 | 117.9° | 120.8° |
| C6 | N | C7 | 124.1° | 120.8° |
| C12 | N | C7 | 118.0° | 118.4° |
| N | C12 | C11 | 109.9° | 109.1° |
| N | C12 | C13 | 113.1° | 109.5° |
| N | C12 | H3 | 108.6° | 109.7° |
| N | C7 | C8 | 108.3° | 107.3° |
| N | C7 | H18 | 109.8° | 109.9° |
| N | C7 | H19 | 109.8° | 109.9° |
| C11 | C12 | C13 | 109.2° | 109.5° |
| C12 | C11 | C10 | 108.7° | 108.8° |
| C12 | C11 | H1 | 109.7° | 109.6° |
| C12 | C11 | H2 | 109.6° | 109.7° |
| C11 | C12 | H3 | 107.7° | 109.5° |
| C12 | C13 | O3 | 120.9° | 126.4° |
| C12 | C13 | N3 | 125.4° | 126.5° |
| C13 | C12 | H3 | 108.2° | 109.5° |
| C7 | C8 | C10 | 124.3° | 123.7° |
| C7 | C8 | N1 | 129.9° | 128.1° |
| C8 | C7 | H18 | 109.8° | 110.0° |
| C8 | C7 | H19 | 109.8° | 109.9° |
| C11 | C10 | C8 | 123.8° | 124.8° |
| C11 | C10 | N2 | 125.5° | 128.2° |
| C10 | C11 | H1 | 109.7° | 109.6° |
| C10 | C11 | H2 | 109.7° | 109.6° |
| C10 | C8 | N1 | 105.8° | 108.1° |
| C8 | C10 | N2 | 110.7° | 107.0° |
| C8 | N1 | C9 | 107.2° | 109.1° |
| O3 | C13 | N3 | 113.6° | 107.1° |
| C13 | O3 | N5 | 105.8° | 110.0° |
| C13 | N3 | C14 | 102.6° | 105.6° |
| C10 | N2 | C9 | 104.0° | 107.0° |
| C10 | N2 | H21 | 128.0° | 126.5° |
| O3 | N5 | C14 | 103.3° | 110.1° |
| N1 | C9 | N2 | 112.3° | 108.8° |
| N1 | C9 | H20 | 123.8° | 125.6° |
| N3 | C14 | N5 | 114.7° | 107.2° |
| N3 | C14 | C15 | 122.3° | 126.4° |
| N2 | C9 | H20 | 123.9° | 125.6° |
| C9 | N2 | H21 | 128.0° | 126.5° |
| N5 | C14 | C15 | 122.9° | 126.4° |
| C14 | C15 | C16 | 120.7° | 120.9° |
| C14 | C15 | C19 | 120.9° | 120.9° |
| C16 | C15 | C19 | 118.3° | 118.2° |
| C15 | C16 | C17 | 118.7° | 119.0° |
| C15 | C16 | H4 | 120.6° | 120.5° |
| C15 | C19 | C18 | 118.7° | 119.0° |
| C15 | C19 | H10 | 120.6° | 120.4° |
| C16 | C17 | N4 | 123.6° | 120.9° |
| C17 | C16 | H4 | 120.7° | 120.5° |
| C16 | C17 | H5 | 118.2° | 119.5° |
| C19 | C18 | N4 | 123.6° | 120.9° |
| C19 | C18 | H6 | 118.2° | 119.5° |
| C18 | C19 | H10 | 120.6° | 120.5° |
| C17 | N4 | C18 | 117.1° | 122.0° |
| N4 | C17 | H5 | 118.2° | 119.6° |
| N4 | C18 | H6 | 118.2° | 119.6° |
| H1 | C11 | H2 | 109.5° | 109.6° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.4° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H11 | C2 | H13 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.4° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.4° |
| H16 | C5 | H17 | 109.5° | 109.5° |
| H18 | C7 | H19 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C4 | O1 | C3 | 179.8° | 180.0° |
| O | C4 | C3 | C1 | 44.5° | 0.0° |
| O | C4 | C3 | H14 | 76.3° | 120.1° |
| O | C4 | C3 | H15 | 165.4° | 120.0° |
| O | C4 | O1 | H23 | 0.0° | 0.0° |
| O1 | C4 | C3 | C1 | 135.3° | 180.0° |
| O1 | C4 | C3 | H14 | 103.9° | 60.0° |
| O1 | C4 | C3 | H15 | 14.4° | 60.0° |
| C4 | C3 | C1 | C | 71.9° | 60.0° |
| C4 | C3 | C1 | H14 | 120.9° | 120.1° |
| C4 | C3 | C1 | H15 | 120.9° | 120.0° |
| C4 | C3 | C1 | C5 | 48.4° | 180.0° |
| C4 | C3 | C1 | C2 | 167.7° | 60.0° |
| C4 | C3 | H14 | H15 | 117.4° | 120.0° |
| C3 | C4 | O1 | H23 | 179.8° | 180.0° |
| C | C1 | C3 | C5 | 120.3° | 120.0° |
| C | C1 | C3 | C2 | 120.4° | 120.0° |
| C | C1 | C5 | C2 | 121.4° | 120.1° |
| C | C1 | C5 | C6 | 61.8° | 60.0° |
| C1 | C | H7 | H8 | 120.0° | 120.1° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C | C1 | C2 | H11 | 180.0° | 60.0° |
| C | C1 | C2 | H12 | 60.0° | 59.9° |
| C | C1 | C2 | H13 | 60.0° | 180.0° |
| C | C1 | C3 | H14 | 48.9° | 60.1° |
| C | C1 | C3 | H15 | 167.2° | 180.0° |
| C | C1 | C5 | H16 | 177.4° | 180.0° |
| C | C1 | C5 | H17 | 59.1° | 59.9° |
| C3 | C1 | C5 | C2 | 119.2° | 119.9° |
| C3 | C1 | C5 | C6 | 178.9° | 180.0° |
| C3 | C1 | C | H7 | 180.0° | 60.0° |
| C3 | C1 | C | H8 | 60.0° | 60.0° |
| C3 | C1 | C | H9 | 60.0° | 180.0° |
| C3 | C1 | C2 | H11 | 59.8° | 180.0° |
| C3 | C1 | C2 | H12 | 179.8° | 60.0° |
| C3 | C1 | C2 | H13 | 60.3° | 60.1° |
| C1 | C3 | H14 | H15 | 117.3° | 119.9° |
| C3 | C1 | C5 | H16 | 58.0° | 60.0° |
| C3 | C1 | C5 | H17 | 60.3° | 60.0° |
| C1 | C5 | C6 | H16 | 120.9° | 120.0° |
| C1 | C5 | C6 | H17 | 120.9° | 120.0° |
| C1 | C5 | C6 | O2 | 62.4° | 0.1° |
| C1 | C5 | C6 | N | 119.3° | 180.0° |
| C5 | C1 | C | H7 | 62.0° | 60.0° |
| C5 | C1 | C | H8 | 58.0° | 180.0° |
| C5 | C1 | C | H9 | 178.0° | 60.0° |
| C5 | C1 | C2 | H11 | 57.8° | 60.1° |
| C5 | C1 | C2 | H12 | 62.2° | 180.0° |
| C5 | C1 | C2 | H13 | 177.9° | 59.9° |
| C5 | C1 | C3 | H14 | 169.3° | 60.0° |
| C5 | C1 | C3 | H15 | 72.4° | 60.0° |
| C1 | C5 | H16 | H17 | 117.3° | 120.0° |
| C2 | C1 | C5 | C6 | 59.7° | 60.1° |
| C2 | C1 | C | H7 | 59.5° | 180.0° |
| C2 | C1 | C | H8 | 179.6° | 60.0° |
| C2 | C1 | C | H9 | 60.5° | 60.1° |
| C1 | C2 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | H11 | H13 | 120.0° | 120.0° |
| C1 | C2 | H12 | H13 | 120.0° | 120.1° |
| C2 | C1 | C3 | H14 | 71.5° | 179.9° |
| C2 | C1 | C3 | H15 | 46.8° | 60.0° |
| C2 | C1 | C5 | H16 | 61.2° | 60.0° |
| C2 | C1 | C5 | H17 | 179.4° | 180.0° |
| C5 | C6 | O2 | N | 178.3° | 179.9° |
| C5 | C6 | N | C12 | 176.9° | 174.5° |
| C5 | C6 | N | C7 | 5.1° | 5.5° |
| C6 | C5 | H16 | H17 | 117.3° | 120.0° |
| O2 | C6 | N | C12 | 4.8° | 5.5° |
| O2 | C6 | N | C7 | 173.2° | 174.5° |
| O2 | C6 | C5 | H16 | 176.7° | 120.0° |
| O2 | C6 | C5 | H17 | 58.5° | 120.0° |
| C6 | N | C12 | C7 | 178.1° | 180.0° |
| C6 | N | C12 | C11 | 115.5° | 115.7° |
| C6 | N | C12 | C13 | 122.2° | 4.2° |
| C6 | N | C7 | C8 | 136.1° | 135.7° |
| C6 | N | C12 | H3 | 2.1° | 124.3° |
| N | C6 | C5 | H16 | 1.6° | 60.0° |
| N | C6 | C5 | H17 | 119.8° | 60.0° |
| C6 | N | C7 | H18 | 104.1° | 16.3° |
| C6 | N | C7 | H19 | 16.3° | 104.8° |
| N | C12 | C11 | C13 | 124.6° | 119.8° |
| N | C12 | C11 | H3 | 118.1° | 120.0° |
| N | C12 | C13 | H3 | 120.3° | 120.3° |
| C12 | N | C7 | C8 | 41.9° | 44.3° |
| N | C12 | C11 | C10 | 46.5° | 45.1° |
| N | C12 | C13 | O3 | 1.1° | 77.0° |
| N | C12 | C13 | N3 | 175.1° | 102.8° |
| N | C12 | C11 | H1 | 73.4° | 164.9° |
| N | C12 | C11 | H2 | 166.4° | 74.8° |
| C12 | N | C7 | H18 | 77.9° | 163.8° |
| C12 | N | C7 | H19 | 161.7° | 75.1° |
| C7 | N | C12 | C11 | 62.6° | 64.3° |
| C7 | N | C12 | C13 | 59.7° | 175.8° |
| N | C7 | C8 | H18 | 119.8° | 119.4° |
| N | C7 | C8 | H19 | 119.8° | 119.4° |
| N | C7 | C8 | C10 | 11.2° | 11.2° |
| N | C7 | C8 | N1 | 168.0° | 168.8° |
| C7 | N | C12 | H3 | 179.8° | 55.6° |
| N | C7 | H18 | H19 | 120.6° | 121.0° |
| C11 | C12 | C13 | H3 | 117.0° | 120.1° |
| C12 | C11 | C10 | H1 | 119.9° | 119.8° |
| C12 | C11 | C10 | H2 | 119.9° | 120.0° |
| C12 | C11 | C10 | C8 | 20.6° | 17.7° |
| C11 | C12 | C13 | O3 | 123.8° | 42.6° |
| C11 | C12 | C13 | N3 | 52.5° | 137.6° |
| C12 | C11 | C10 | N2 | 162.7° | 162.3° |
| C12 | C11 | H1 | H2 | 120.3° | 120.5° |
| C13 | C12 | C11 | C10 | 78.1° | 164.9° |
| C12 | C13 | O3 | N3 | 176.6° | 179.8° |
| C12 | C13 | O3 | N5 | 175.4° | 180.0° |
| C12 | C13 | N3 | C14 | 175.5° | 180.0° |
| C13 | C12 | C11 | H1 | 162.0° | 75.3° |
| C13 | C12 | C11 | H2 | 41.8° | 45.1° |
| C7 | C8 | C10 | C11 | 2.8° | 0.2° |
| C7 | C8 | C10 | N1 | 179.4° | 180.0° |
| C7 | C8 | C10 | N2 | 179.9° | 179.8° |
| C7 | C8 | N1 | C9 | 179.6° | 179.8° |
| C8 | C7 | H18 | H19 | 120.5° | 121.1° |
| C11 | C10 | C8 | N2 | 177.1° | 180.0° |
| C11 | C10 | C8 | N1 | 176.6° | 179.8° |
| C11 | C10 | N2 | C9 | 176.5° | 179.8° |
| C10 | C11 | H1 | H2 | 120.4° | 120.2° |
| C10 | C11 | C12 | H3 | 164.7° | 74.9° |
| C11 | C10 | N2 | H21 | 3.5° | 0.2° |
| C10 | C8 | N1 | C9 | 0.3° | 0.2° |
| C8 | C10 | N2 | C9 | 0.6° | 0.2° |
| C8 | C10 | C11 | H1 | 99.3° | 137.5° |
| C8 | C10 | C11 | H2 | 140.4° | 102.3° |
| C10 | C8 | C7 | H18 | 108.6° | 130.6° |
| C10 | C8 | C7 | H19 | 131.0° | 108.2° |
| C8 | C10 | N2 | H21 | 179.4° | 179.8° |
| N1 | C8 | C10 | N2 | 0.5° | 0.2° |
| C8 | N1 | C9 | N2 | 0.1° | 0.0° |
| N1 | C8 | C7 | H18 | 72.2° | 49.4° |
| N1 | C8 | C7 | H19 | 48.2° | 71.8° |
| C8 | N1 | C9 | H20 | 179.9° | 180.0° |
| O3 | C13 | N3 | C14 | 1.0° | 0.2° |
| C13 | O3 | N5 | C14 | 0.9° | 0.1° |
| O3 | C13 | C12 | H3 | 119.3° | 162.8° |
| N3 | C13 | O3 | N5 | 1.2° | 0.2° |
| C13 | N3 | C14 | N5 | 0.3° | 0.1° |
| C13 | N3 | C14 | C15 | 176.5° | 180.0° |
| N3 | C13 | C12 | H3 | 64.5° | 17.5° |
| C10 | N2 | C9 | N1 | 0.4° | 0.1° |
| C10 | N2 | C9 | H21 | 180.0° | 180.0° |
| N2 | C10 | C11 | H1 | 77.4° | 42.5° |
| N2 | C10 | C11 | H2 | 42.8° | 77.7° |
| C10 | N2 | C9 | H20 | 179.6° | 179.9° |
| O3 | N5 | C14 | N3 | 0.3° | 0.0° |
| O3 | N5 | C14 | C15 | 175.8° | 179.8° |
| N1 | C9 | N2 | H20 | 180.0° | 180.0° |
| N1 | C9 | N2 | H21 | 179.6° | 179.9° |
| N3 | C14 | N5 | C15 | 176.1° | 179.8° |
| N3 | C14 | C15 | C16 | 3.6° | 179.9° |
| N3 | C14 | C15 | C19 | 175.8° | 0.3° |
| N5 | C14 | C15 | C16 | 172.2° | 0.3° |
| N5 | C14 | C15 | C19 | 8.4° | 179.9° |
| C14 | C15 | C16 | C19 | 179.4° | 179.6° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C14 | C15 | C19 | C18 | 179.8° | 180.0° |
| C14 | C15 | C16 | H4 | 0.2° | 0.1° |
| C14 | C15 | C19 | H10 | 0.2° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 179.9° |
| C16 | C15 | C19 | C18 | 0.4° | 0.3° |
| C15 | C16 | C17 | N4 | 0.3° | 0.1° |
| C15 | C16 | C17 | H5 | 179.7° | 179.9° |
| C16 | C15 | C19 | H10 | 179.6° | 179.7° |
| C19 | C15 | C16 | C17 | 0.7° | 0.4° |
| C15 | C19 | C18 | H10 | 180.0° | 180.0° |
| C15 | C19 | C18 | N4 | 0.5° | 0.0° |
| C19 | C15 | C16 | H4 | 179.3° | 179.8° |
| C15 | C19 | C18 | H6 | 179.5° | 179.7° |
| C16 | C17 | N4 | H5 | 180.0° | 179.9° |
| C16 | C17 | N4 | C18 | 0.6° | 0.2° |
| C19 | C18 | N4 | C17 | 1.0° | 0.2° |
| C19 | C18 | N4 | H6 | 180.0° | 179.7° |
| N4 | C17 | C16 | H4 | 179.7° | 180.0° |
| C17 | N4 | C18 | H6 | 179.1° | 179.9° |
| C18 | N4 | C17 | H5 | 179.4° | 179.8° |
| N4 | C18 | C19 | H10 | 179.5° | 180.0° |
| H1 | C11 | C12 | H3 | 44.8° | 44.8° |
| H2 | C11 | C12 | H3 | 75.5° | 165.2° |
| H4 | C16 | C17 | H5 | 0.3° | 0.1° |
| H6 | C18 | C19 | H10 | 0.5° | 0.3° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H11 | C2 | H12 | H13 | 120.0° | 120.0° |
| H20 | C9 | N2 | H21 | 0.4° | 0.1° |
