1W7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | doub | 1.21Å | 1.21Å | |
| C8 | N2 | sing | 1.47Å | 1.48Å | |
| C13 | N2 | sing | 1.34Å | 1.45Å | |
| C13 | C12 | sing | 1.50Å | 1.53Å | |
| N2 | C1 | sing | 1.40Å | 1.40Å | |
| C12 | C9 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.43Å | |
| C20 | C11 | sing | 1.51Å | 1.55Å | |
| N1 | S1 | sing | 1.66Å | 1.70Å | |
| C11 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.45Å | |
| C10 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.46Å | |
| S1 | C15 | sing | 1.81Å | 1.77Å | |
| C18 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | N2 | 121.0° | 119.6° |
| O2 | C13 | C12 | 118.1° | 119.6° |
| C8 | N2 | C13 | 112.8° | 119.8° |
| C8 | N2 | C1 | 124.7° | 119.7° |
| N2 | C8 | H4 | 109.5° | 109.5° |
| N2 | C8 | H5 | 109.5° | 109.5° |
| N2 | C8 | H6 | 109.5° | 109.5° |
| N2 | C13 | C12 | 120.9° | 120.8° |
| C13 | N2 | C1 | 115.9° | 120.5° |
| C13 | C12 | C9 | 111.4° | 109.9° |
| C13 | C12 | H10 | 109.0° | 109.4° |
| C13 | C12 | H11 | 109.0° | 109.4° |
| N2 | C1 | C3 | 122.4° | 120.1° |
| N2 | C1 | C2 | 122.1° | 119.9° |
| C12 | C9 | C2 | 108.8° | 109.5° |
| C12 | C9 | H7 | 109.7° | 109.5° |
| C12 | C9 | H8 | 109.7° | 109.5° |
| C9 | C12 | H10 | 109.0° | 109.3° |
| C9 | C12 | H11 | 109.0° | 109.4° |
| C3 | C1 | C2 | 115.5° | 120.0° |
| C1 | C3 | C4 | 123.1° | 120.0° |
| C1 | C3 | H1 | 118.5° | 120.0° |
| C1 | C2 | C9 | 120.3° | 119.8° |
| C1 | C2 | C7 | 121.6° | 120.1° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C4 | C3 | H1 | 118.5° | 120.0° |
| C3 | C4 | H2 | 119.6° | 120.0° |
| C9 | C2 | C7 | 118.1° | 120.2° |
| C2 | C9 | H7 | 109.7° | 109.5° |
| C2 | C9 | H8 | 109.6° | 109.4° |
| C2 | C7 | C5 | 121.9° | 120.0° |
| C2 | C7 | H3 | 119.0° | 120.0° |
| C4 | C5 | C7 | 117.2° | 120.0° |
| C4 | C5 | N1 | 124.5° | 120.0° |
| C5 | C4 | H2 | 119.6° | 120.0° |
| C7 | C5 | N1 | 118.3° | 120.0° |
| C5 | C7 | H3 | 119.1° | 120.0° |
| C5 | N1 | S1 | 119.1° | 120.0° |
| C5 | N1 | H17 | 107.0° | 120.0° |
| C20 | C11 | C19 | 119.8° | 120.0° |
| C20 | C11 | C10 | 120.4° | 120.0° |
| C11 | C20 | H18 | 109.5° | 109.5° |
| C11 | C20 | H19 | 109.5° | 109.4° |
| C11 | C20 | H20 | 109.5° | 109.4° |
| N1 | S1 | O3 | 110.0° | 104.2° |
| N1 | S1 | O1 | 107.4° | 104.3° |
| N1 | S1 | C15 | 110.5° | 104.5° |
| S1 | N1 | H17 | 107.0° | 120.0° |
| C19 | C11 | C10 | 119.8° | 120.0° |
| C11 | C19 | C17 | 119.9° | 120.0° |
| C11 | C19 | H16 | 120.1° | 119.9° |
| C11 | C10 | C18 | 120.0° | 120.0° |
| C11 | C10 | H9 | 120.0° | 120.0° |
| C19 | C17 | C16 | 121.3° | 120.0° |
| C19 | C17 | H14 | 119.3° | 120.0° |
| C17 | C19 | H16 | 120.0° | 120.0° |
| O3 | S1 | O1 | 109.2° | 121.0° |
| O3 | S1 | C15 | 111.1° | 110.6° |
| C10 | C18 | C16 | 120.9° | 120.0° |
| C18 | C10 | H9 | 120.0° | 120.0° |
| C10 | C18 | H15 | 119.5° | 120.0° |
| C17 | C16 | C18 | 118.0° | 120.0° |
| C17 | C16 | C15 | 120.6° | 120.0° |
| C16 | C17 | H14 | 119.3° | 120.0° |
| O1 | S1 | C15 | 108.6° | 110.6° |
| S1 | C15 | C16 | 115.0° | 109.5° |
| S1 | C15 | H12 | 108.1° | 109.5° |
| S1 | C15 | H13 | 108.1° | 109.5° |
| C18 | C16 | C15 | 121.4° | 120.0° |
| C16 | C18 | H15 | 119.6° | 120.0° |
| C16 | C15 | H12 | 108.1° | 109.5° |
| C16 | C15 | H13 | 108.1° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.4° |
| H7 | C9 | H8 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H18 | C20 | H20 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | N2 | C8 | 28.6° | 0.3° |
| O2 | C13 | N2 | C12 | 179.5° | 179.5° |
| O2 | C13 | N2 | C1 | 178.4° | 179.2° |
| O2 | C13 | C12 | C9 | 142.9° | 145.0° |
| O2 | C13 | C12 | H10 | 22.6° | 24.9° |
| O2 | C13 | C12 | H11 | 96.8° | 94.9° |
| C8 | N2 | C13 | C1 | 153.0° | 179.5° |
| C8 | N2 | C13 | C12 | 151.9° | 179.2° |
| C8 | N2 | C1 | C3 | 12.3° | 18.8° |
| C8 | N2 | C1 | C2 | 167.8° | 161.4° |
| N2 | C8 | H4 | H5 | 120.0° | 120.0° |
| N2 | C8 | H4 | H6 | 120.0° | 120.0° |
| N2 | C8 | H5 | H6 | 120.0° | 120.0° |
| N2 | C13 | C12 | C9 | 36.6° | 35.5° |
| C13 | N2 | C1 | C3 | 161.7° | 161.7° |
| C13 | N2 | C1 | C2 | 18.4° | 18.0° |
| C13 | N2 | C8 | H4 | 180.0° | 0.0° |
| C13 | N2 | C8 | H5 | 60.0° | 120.0° |
| C13 | N2 | C8 | H6 | 60.0° | 120.0° |
| N2 | C13 | C12 | H10 | 156.9° | 155.6° |
| N2 | C13 | C12 | H11 | 83.7° | 84.6° |
| C12 | C13 | N2 | C1 | 1.0° | 1.3° |
| C13 | C12 | C9 | H10 | 120.3° | 120.1° |
| C13 | C12 | C9 | H11 | 120.3° | 120.1° |
| C13 | C12 | C9 | C2 | 50.3° | 48.7° |
| C13 | C12 | C9 | H7 | 69.7° | 71.3° |
| C13 | C12 | C9 | H8 | 170.2° | 168.7° |
| C13 | C12 | H10 | H11 | 119.1° | 119.8° |
| N2 | C1 | C3 | C2 | 179.9° | 179.7° |
| N2 | C1 | C3 | C4 | 179.6° | 179.7° |
| N2 | C1 | C2 | C9 | 0.3° | 0.3° |
| N2 | C1 | C2 | C7 | 179.6° | 179.7° |
| N2 | C1 | C3 | H1 | 0.4° | 0.3° |
| C1 | N2 | C8 | H4 | 29.8° | 179.5° |
| C1 | N2 | C8 | H5 | 90.2° | 60.5° |
| C1 | N2 | C8 | H6 | 149.8° | 59.5° |
| C12 | C9 | C2 | C1 | 34.9° | 34.0° |
| C12 | C9 | C2 | H7 | 119.9° | 120.0° |
| C12 | C9 | C2 | H8 | 119.9° | 120.0° |
| C12 | C9 | C2 | C7 | 145.1° | 146.0° |
| C12 | C9 | H7 | H8 | 120.3° | 120.0° |
| C9 | C12 | H10 | H11 | 119.1° | 119.8° |
| C1 | C3 | C4 | H1 | 180.0° | 179.9° |
| C3 | C1 | C2 | C9 | 179.8° | 180.0° |
| C3 | C1 | C2 | C7 | 0.3° | 0.0° |
| C1 | C3 | C4 | C5 | 0.2° | 0.0° |
| C1 | C3 | C4 | H2 | 179.8° | 180.0° |
| C2 | C1 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C9 | C7 | 180.0° | 180.0° |
| C1 | C2 | C7 | C5 | 0.2° | 0.0° |
| C2 | C1 | C3 | H1 | 179.7° | 179.9° |
| C1 | C2 | C7 | H3 | 179.8° | 180.0° |
| C1 | C2 | C9 | H7 | 85.0° | 86.0° |
| C1 | C2 | C9 | H8 | 154.8° | 154.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 0.2° | 0.0° |
| C3 | C4 | C5 | N1 | 179.6° | 180.0° |
| C9 | C2 | C7 | C5 | 179.8° | 180.0° |
| C9 | C2 | C7 | H3 | 0.2° | 0.0° |
| C2 | C9 | H7 | H8 | 120.3° | 119.9° |
| C2 | C9 | C12 | H10 | 170.5° | 168.8° |
| C2 | C9 | C12 | H11 | 70.1° | 71.4° |
| C2 | C7 | C5 | C4 | 0.2° | 0.0° |
| C2 | C7 | C5 | H3 | 180.0° | 180.0° |
| C2 | C7 | C5 | N1 | 179.6° | 180.0° |
| C7 | C2 | C9 | H7 | 94.9° | 94.0° |
| C7 | C2 | C9 | H8 | 25.2° | 26.0° |
| C4 | C5 | C7 | N1 | 179.4° | 180.0° |
| C4 | C5 | N1 | S1 | 58.9° | 45.0° |
| C5 | C4 | C3 | H1 | 179.8° | 179.9° |
| C4 | C5 | C7 | H3 | 179.9° | 180.0° |
| C4 | C5 | N1 | H17 | 62.4° | 135.0° |
| C7 | C5 | N1 | S1 | 121.7° | 135.0° |
| C7 | C5 | C4 | H2 | 179.8° | 180.0° |
| C7 | C5 | N1 | H17 | 116.9° | 45.0° |
| C5 | N1 | S1 | H17 | 121.4° | 180.0° |
| C5 | N1 | S1 | O3 | 42.5° | 178.9° |
| C5 | N1 | S1 | O1 | 161.2° | 51.1° |
| C5 | N1 | S1 | C15 | 80.6° | 65.0° |
| N1 | C5 | C4 | H2 | 0.5° | 0.0° |
| N1 | C5 | C7 | H3 | 0.4° | 0.0° |
| C20 | C11 | C19 | C10 | 179.9° | 180.0° |
| C20 | C11 | C19 | C17 | 180.0° | 179.9° |
| C20 | C11 | C10 | C18 | 179.9° | 179.9° |
| C20 | C11 | C10 | H9 | 0.1° | 0.2° |
| C20 | C11 | C19 | H16 | 0.0° | 0.1° |
| C11 | C20 | H18 | H19 | 120.0° | 120.0° |
| C11 | C20 | H18 | H20 | 120.0° | 120.0° |
| C11 | C20 | H19 | H20 | 120.0° | 119.9° |
| N1 | S1 | O3 | O1 | 117.6° | 116.7° |
| N1 | S1 | O3 | C15 | 122.7° | 111.7° |
| N1 | S1 | O1 | C15 | 119.5° | 111.8° |
| N1 | S1 | C15 | C16 | 77.8° | 180.0° |
| N1 | S1 | C15 | H12 | 161.4° | 60.0° |
| N1 | S1 | C15 | H13 | 43.0° | 60.0° |
| C11 | C19 | C17 | H16 | 180.0° | 179.9° |
| C19 | C11 | C10 | C18 | 0.1° | 0.1° |
| C11 | C19 | C17 | C16 | 0.1° | 0.2° |
| C19 | C11 | C10 | H9 | 179.9° | 179.7° |
| C11 | C19 | C17 | H14 | 179.9° | 179.7° |
| C19 | C11 | C20 | H18 | 90.0° | 90.0° |
| C19 | C11 | C20 | H19 | 150.0° | 150.0° |
| C19 | C11 | C20 | H20 | 29.9° | 30.0° |
| C10 | C11 | C19 | C17 | 0.1° | 0.1° |
| C11 | C10 | C18 | H9 | 180.0° | 179.8° |
| C11 | C10 | C18 | C16 | 0.0° | 0.2° |
| C11 | C10 | C18 | H15 | 180.0° | 179.8° |
| C10 | C11 | C19 | H16 | 179.9° | 180.0° |
| C10 | C11 | C20 | H18 | 90.0° | 90.0° |
| C10 | C11 | C20 | H19 | 30.0° | 30.0° |
| C10 | C11 | C20 | H20 | 150.0° | 149.9° |
| C19 | C17 | C16 | H14 | 180.0° | 179.9° |
| C19 | C17 | C16 | C18 | 0.2° | 0.5° |
| C19 | C17 | C16 | C15 | 179.9° | 179.9° |
| O3 | S1 | O1 | C15 | 121.2° | 131.6° |
| O3 | S1 | C15 | C16 | 44.6° | 68.4° |
| O3 | S1 | C15 | H12 | 76.2° | 51.6° |
| O3 | S1 | C15 | H13 | 165.4° | 171.6° |
| O3 | S1 | N1 | H17 | 78.9° | 1.1° |
| C10 | C18 | C16 | C17 | 0.2° | 0.5° |
| C10 | C18 | C16 | H15 | 180.0° | 180.0° |
| C10 | C18 | C16 | C15 | 179.9° | 179.9° |
| C17 | C16 | C15 | S1 | 108.4° | 90.0° |
| C17 | C16 | C18 | C15 | 179.9° | 179.4° |
| C17 | C16 | C15 | H12 | 130.8° | 150.0° |
| C17 | C16 | C15 | H13 | 12.4° | 30.0° |
| C17 | C16 | C18 | H15 | 179.8° | 179.5° |
| C16 | C17 | C19 | H16 | 179.9° | 179.6° |
| O1 | S1 | C15 | C16 | 164.7° | 68.4° |
| O1 | S1 | C15 | H12 | 43.8° | 171.6° |
| O1 | S1 | C15 | H13 | 74.5° | 51.6° |
| O1 | S1 | N1 | H17 | 39.8° | 128.9° |
| S1 | C15 | C16 | C18 | 71.7° | 89.4° |
| S1 | C15 | C16 | H12 | 120.8° | 120.0° |
| S1 | C15 | C16 | H13 | 120.8° | 120.0° |
| S1 | C15 | H12 | H13 | 117.5° | 120.0° |
| C15 | S1 | N1 | H17 | 158.1° | 115.0° |
| C16 | C18 | C10 | H9 | 180.0° | 180.0° |
| C18 | C16 | C15 | H12 | 49.2° | 30.6° |
| C18 | C16 | C15 | H13 | 167.5° | 150.6° |
| C18 | C16 | C17 | H14 | 179.8° | 179.4° |
| C16 | C15 | H12 | H13 | 117.5° | 120.0° |
| C15 | C16 | C17 | H14 | 0.2° | 0.0° |
| C15 | C16 | C18 | H15 | 0.1° | 0.0° |
| H1 | C3 | C4 | H2 | 0.2° | 0.1° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | C9 | C12 | H10 | 50.6° | 48.8° |
| H7 | C9 | C12 | H11 | 170.0° | 168.6° |
| H8 | C9 | C12 | H10 | 69.6° | 71.2° |
| H8 | C9 | C12 | H11 | 49.8° | 48.6° |
| H9 | C10 | C18 | H15 | 0.0° | 0.1° |
| H14 | C17 | C19 | H16 | 0.1° | 0.5° |
| H18 | C20 | H19 | H20 | 120.0° | 120.1° |
