95W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O | sing | 1.36Å | 1.36Å | |
| C11 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| O | C12 | sing | 1.36Å | 1.40Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C18 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C19 | C3 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N | sing | 1.47Å | 1.48Å | |
| N | C2 | sing | 1.37Å | 1.38Å | |
| N | C20 | sing | 1.35Å | 1.38Å | |
| O1 | C20 | doub | 1.22Å | 1.22Å | |
| C2 | C1 | doub | 1.35Å | 1.34Å | |
| C20 | N3 | sing | 1.35Å | 1.37Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C21 | sing | 1.42Å | 1.45Å | |
| N3 | C21 | sing | 1.35Å | 1.38Å | |
| C21 | O2 | doub | 1.22Å | 1.23Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H | sing | 0.97Å | 1.00Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.0° | 118.5° |
| C9 | C10 | C11 | 117.1° | 119.1° |
| C9 | C10 | H14 | 121.4° | 120.5° |
| C10 | C9 | H13 | 120.0° | 120.7° |
| C9 | C8 | C7 | 118.7° | 119.3° |
| C8 | C9 | H13 | 120.0° | 120.8° |
| C9 | C8 | H12 | 120.7° | 120.3° |
| C10 | C11 | O | 115.6° | 119.7° |
| C10 | C11 | N2 | 123.9° | 120.6° |
| C11 | C10 | H14 | 121.4° | 120.4° |
| C8 | C7 | N2 | 122.2° | 120.8° |
| C8 | C7 | C6 | 120.9° | 119.6° |
| C7 | C8 | H12 | 120.6° | 120.4° |
| O | C11 | N2 | 120.5° | 119.7° |
| C11 | O | C12 | 120.9° | 118.0° |
| C11 | N2 | C7 | 118.1° | 121.6° |
| N2 | C7 | C6 | 116.9° | 119.6° |
| C7 | C6 | N1 | 115.3° | 109.5° |
| C7 | C6 | H11 | 108.0° | 109.5° |
| C7 | C6 | H10 | 108.0° | 109.4° |
| O | C12 | C13 | 121.8° | 120.1° |
| O | C12 | C17 | 117.6° | 120.0° |
| C6 | N1 | C18 | 112.4° | 111.0° |
| C6 | N1 | C5 | 111.5° | 111.0° |
| N1 | C6 | H11 | 108.0° | 109.5° |
| N1 | C6 | H10 | 108.0° | 109.5° |
| C12 | C13 | C14 | 119.3° | 120.0° |
| C13 | C12 | C17 | 120.5° | 119.9° |
| C12 | C13 | H15 | 120.4° | 120.0° |
| C13 | C14 | C15 | 120.5° | 120.1° |
| C13 | C14 | H16 | 119.7° | 120.0° |
| C14 | C13 | H15 | 120.4° | 120.0° |
| C12 | C17 | C16 | 119.5° | 119.9° |
| C12 | C17 | H19 | 120.3° | 120.0° |
| C18 | N1 | C5 | 109.9° | 111.2° |
| N1 | C18 | C19 | 111.1° | 109.5° |
| N1 | C18 | H21 | 109.1° | 109.5° |
| N1 | C18 | H20 | 109.0° | 109.4° |
| N1 | C5 | C4 | 111.2° | 109.6° |
| N1 | C5 | H9 | 109.1° | 109.5° |
| N1 | C5 | H8 | 109.0° | 109.5° |
| C18 | C19 | C3 | 110.0° | 109.3° |
| C18 | C19 | H22 | 109.4° | 109.5° |
| C18 | C19 | H23 | 109.4° | 109.5° |
| C19 | C18 | H21 | 109.1° | 109.4° |
| C19 | C18 | H20 | 109.1° | 109.5° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C14 | C15 | H17 | 120.0° | 119.9° |
| C15 | C14 | H16 | 119.7° | 120.0° |
| C17 | C16 | C15 | 120.3° | 120.1° |
| C16 | C17 | H19 | 120.2° | 120.1° |
| C17 | C16 | H18 | 119.9° | 120.0° |
| C5 | C4 | C3 | 110.1° | 109.3° |
| C4 | C5 | H9 | 109.0° | 109.4° |
| C4 | C5 | H8 | 109.1° | 109.4° |
| C5 | C4 | H7 | 109.3° | 109.5° |
| C5 | C4 | H6 | 109.3° | 109.5° |
| C19 | C3 | C4 | 110.2° | 109.2° |
| C19 | C3 | N | 112.1° | 109.5° |
| C19 | C3 | H5 | 107.6° | 109.5° |
| C3 | C19 | H22 | 109.4° | 109.5° |
| C3 | C19 | H23 | 109.3° | 109.5° |
| C15 | C16 | H18 | 119.8° | 120.0° |
| C16 | C15 | H17 | 120.1° | 120.0° |
| C4 | C3 | N | 110.9° | 109.5° |
| C4 | C3 | H5 | 107.7° | 109.5° |
| C3 | C4 | H7 | 109.3° | 109.5° |
| C3 | C4 | H6 | 109.3° | 109.6° |
| C3 | N | C2 | 121.1° | 119.7° |
| C3 | N | C20 | 117.3° | 119.7° |
| N | C3 | H5 | 108.2° | 109.5° |
| C2 | N | C20 | 121.3° | 120.6° |
| N | C2 | C1 | 123.3° | 119.7° |
| N | C2 | H4 | 118.3° | 120.2° |
| N | C20 | O1 | 122.8° | 119.5° |
| N | C20 | N3 | 114.8° | 121.0° |
| O1 | C20 | N3 | 122.3° | 119.5° |
| C2 | C1 | C | 123.0° | 120.5° |
| C2 | C1 | C21 | 118.3° | 119.1° |
| C1 | C2 | H4 | 118.3° | 120.1° |
| C20 | N3 | C21 | 127.1° | 120.3° |
| C20 | N3 | H | 116.4° | 119.8° |
| C | C1 | C21 | 118.7° | 120.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C21 | N3 | 115.1° | 119.4° |
| C1 | C21 | O2 | 125.0° | 120.3° |
| N3 | C21 | O2 | 119.8° | 120.3° |
| C21 | N3 | H | 116.4° | 119.9° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.4° | 109.4° |
| H22 | C19 | H23 | 109.4° | 109.5° |
| H21 | C18 | H20 | 109.5° | 109.5° |
| H9 | C5 | H8 | 109.5° | 109.5° |
| H7 | C4 | H6 | 109.5° | 109.6° |
| H11 | C6 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.4° |
| C9 | C10 | C11 | O | 177.5° | 180.0° |
| C9 | C10 | C11 | N2 | 1.5° | 0.0° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.2° |
| C9 | C8 | C7 | H12 | 180.0° | 179.6° |
| C9 | C8 | C7 | N2 | 0.3° | 0.5° |
| C9 | C8 | C7 | C6 | 178.2° | 179.8° |
| C8 | C9 | C10 | H14 | 179.5° | 179.8° |
| C10 | C11 | O | N2 | 179.0° | 179.9° |
| C10 | C11 | N2 | C7 | 1.9° | 0.1° |
| C10 | C11 | O | C12 | 176.5° | 175.1° |
| C11 | C10 | C9 | H13 | 179.5° | 180.0° |
| C8 | C7 | N2 | C11 | 1.2° | 0.3° |
| C8 | C7 | N2 | C6 | 178.6° | 179.7° |
| C8 | C7 | C6 | N1 | 122.8° | 94.7° |
| C8 | C7 | C6 | H11 | 116.4° | 25.3° |
| C8 | C7 | C6 | H10 | 1.9° | 145.2° |
| C7 | C8 | C9 | H13 | 180.0° | 179.8° |
| O | C11 | N2 | C7 | 177.0° | 180.0° |
| C11 | O | C12 | C13 | 112.8° | 103.3° |
| C11 | O | C12 | C17 | 71.9° | 76.9° |
| O | C11 | C10 | H14 | 2.5° | 0.0° |
| C11 | N2 | C7 | C6 | 177.4° | 180.0° |
| N2 | C11 | O | C12 | 2.5° | 4.9° |
| N2 | C11 | C10 | H14 | 178.5° | 180.0° |
| N2 | C7 | C6 | N1 | 55.8° | 85.0° |
| N2 | C7 | C6 | H11 | 65.0° | 155.0° |
| N2 | C7 | C6 | H10 | 176.7° | 35.0° |
| N2 | C7 | C8 | H12 | 179.7° | 179.9° |
| C7 | C6 | N1 | H11 | 120.9° | 120.0° |
| C7 | C6 | N1 | H10 | 120.8° | 120.0° |
| C7 | C6 | N1 | C18 | 50.9° | 170.0° |
| C7 | C6 | N1 | C5 | 72.9° | 65.8° |
| C7 | C6 | H11 | H10 | 117.3° | 119.9° |
| C6 | C7 | C8 | H12 | 1.8° | 0.2° |
| O | C12 | C13 | C17 | 175.1° | 179.7° |
| O | C12 | C13 | C14 | 173.8° | 179.7° |
| O | C12 | C17 | C16 | 174.2° | 180.0° |
| O | C12 | C17 | H19 | 5.8° | 0.0° |
| O | C12 | C13 | H15 | 6.2° | 0.0° |
| C6 | N1 | C18 | C5 | 124.8° | 124.1° |
| C6 | N1 | C18 | C19 | 175.5° | 174.2° |
| C6 | N1 | C5 | C4 | 174.4° | 174.2° |
| C6 | N1 | C18 | H21 | 55.3° | 65.8° |
| C6 | N1 | C18 | H20 | 64.2° | 54.2° |
| C6 | N1 | C5 | H9 | 65.4° | 65.8° |
| C6 | N1 | C5 | H8 | 54.1° | 54.2° |
| N1 | C6 | H11 | H10 | 117.4° | 120.1° |
| C12 | C13 | C14 | H15 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.5° | 0.6° |
| C13 | C12 | C17 | C16 | 1.0° | 0.3° |
| C13 | C12 | C17 | H19 | 178.9° | 179.7° |
| C12 | C13 | C14 | H16 | 179.5° | 179.7° |
| C14 | C13 | C12 | C17 | 1.2° | 0.6° |
| C13 | C14 | C15 | H16 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.4° | 0.2° |
| C13 | C14 | C15 | H17 | 179.6° | 179.7° |
| C12 | C17 | C16 | H19 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C12 | C17 | C16 | H18 | 179.8° | 180.0° |
| C17 | C12 | C13 | H15 | 178.8° | 179.7° |
| N1 | C18 | C19 | H21 | 120.3° | 120.0° |
| N1 | C18 | C19 | H20 | 120.2° | 120.0° |
| C18 | N1 | C5 | C4 | 60.3° | 61.7° |
| N1 | C18 | C19 | C3 | 57.1° | 59.2° |
| N1 | C18 | C19 | H22 | 63.0° | 179.1° |
| N1 | C18 | C19 | H23 | 177.2° | 60.8° |
| N1 | C18 | H21 | H20 | 119.2° | 120.0° |
| C18 | N1 | C5 | H9 | 59.9° | 58.2° |
| C18 | N1 | C5 | H8 | 179.4° | 178.3° |
| C18 | N1 | C6 | H11 | 171.8° | 70.0° |
| C18 | N1 | C6 | H10 | 69.9° | 50.0° |
| C5 | N1 | C18 | C19 | 59.7° | 61.8° |
| N1 | C5 | C4 | H9 | 120.3° | 120.1° |
| N1 | C5 | C4 | H8 | 120.3° | 120.0° |
| N1 | C5 | C4 | C3 | 58.4° | 59.1° |
| C5 | N1 | C18 | H21 | 180.0° | 58.2° |
| C5 | N1 | C18 | H20 | 60.6° | 178.2° |
| N1 | C5 | H9 | H8 | 119.2° | 120.0° |
| N1 | C5 | C4 | H7 | 178.5° | 60.7° |
| N1 | C5 | C4 | H6 | 61.7° | 179.1° |
| C5 | N1 | C6 | H11 | 47.9° | 54.2° |
| C5 | N1 | C6 | H10 | 166.2° | 174.2° |
| C18 | C19 | C3 | H22 | 120.1° | 120.0° |
| C18 | C19 | C3 | H23 | 120.1° | 120.0° |
| C18 | C19 | C3 | C4 | 54.6° | 57.6° |
| C18 | C19 | C3 | N | 178.6° | 177.5° |
| C18 | C19 | C3 | H5 | 62.6° | 62.3° |
| C18 | C19 | H22 | H23 | 119.8° | 120.1° |
| C19 | C18 | H21 | H20 | 119.3° | 120.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.1° |
| C14 | C15 | C16 | H17 | 180.0° | 180.0° |
| C14 | C15 | C16 | H18 | 179.5° | 180.0° |
| C15 | C14 | C13 | H15 | 179.5° | 179.7° |
| C17 | C16 | C15 | H18 | 180.0° | 179.9° |
| C17 | C16 | C15 | H17 | 179.4° | 180.0° |
| C5 | C4 | C3 | C19 | 55.3° | 57.6° |
| C5 | C4 | C3 | H7 | 120.1° | 119.8° |
| C5 | C4 | C3 | H6 | 120.1° | 120.0° |
| C5 | C4 | C3 | N | 180.0° | 177.5° |
| C5 | C4 | C3 | H5 | 61.8° | 62.4° |
| C4 | C5 | H9 | H8 | 119.2° | 119.9° |
| C5 | C4 | H7 | H6 | 119.7° | 120.1° |
| C19 | C3 | C4 | N | 124.8° | 119.9° |
| C19 | C3 | C4 | H5 | 117.1° | 120.0° |
| C19 | C3 | N | H5 | 118.5° | 120.1° |
| C19 | C3 | N | C2 | 38.4° | 120.1° |
| C19 | C3 | N | C20 | 146.9° | 59.6° |
| C3 | C19 | H22 | H23 | 119.8° | 120.1° |
| C3 | C19 | C18 | H21 | 177.4° | 60.8° |
| C3 | C19 | C18 | H20 | 63.1° | 179.2° |
| C19 | C3 | C4 | H7 | 175.3° | 62.3° |
| C19 | C3 | C4 | H6 | 64.9° | 177.5° |
| C15 | C16 | C17 | H19 | 179.8° | 179.9° |
| C16 | C15 | C14 | H16 | 179.6° | 179.9° |
| C4 | C3 | N | H5 | 117.9° | 120.1° |
| C4 | C3 | N | C2 | 85.3° | 120.1° |
| C4 | C3 | N | C20 | 89.4° | 60.2° |
| C4 | C3 | C19 | H22 | 65.5° | 177.6° |
| C4 | C3 | C19 | H23 | 174.7° | 62.3° |
| C3 | C4 | C5 | H9 | 61.8° | 61.0° |
| C3 | C4 | C5 | H8 | 178.7° | 179.1° |
| C3 | C4 | H7 | H6 | 119.7° | 120.2° |
| C3 | N | C2 | C20 | 174.5° | 179.7° |
| C3 | N | C20 | O1 | 2.7° | 0.0° |
| C3 | N | C2 | C1 | 173.6° | 180.0° |
| C3 | N | C20 | N3 | 174.8° | 180.0° |
| C3 | N | C2 | H4 | 6.4° | 0.3° |
| N | C3 | C19 | H22 | 58.5° | 62.5° |
| N | C3 | C19 | H23 | 61.3° | 57.6° |
| N | C3 | C4 | H7 | 59.9° | 57.7° |
| N | C3 | C4 | H6 | 59.9° | 62.5° |
| C2 | N | C20 | O1 | 177.4° | 179.7° |
| N | C2 | C1 | H4 | 180.0° | 179.7° |
| C2 | N | C20 | N3 | 0.1° | 0.3° |
| N | C2 | C1 | C | 177.8° | 180.0° |
| N | C2 | C1 | C21 | 1.2° | 0.0° |
| C2 | N | C3 | H5 | 156.8° | 0.0° |
| N | C20 | O1 | N3 | 177.3° | 180.0° |
| C20 | N | C2 | C1 | 0.9° | 0.3° |
| N | C20 | N3 | C21 | 0.8° | 0.0° |
| N | C20 | N3 | H | 179.2° | 179.9° |
| C20 | N | C2 | H4 | 179.1° | 180.0° |
| C20 | N | C3 | H5 | 28.4° | 179.7° |
| O1 | C20 | N3 | C21 | 176.8° | 180.0° |
| O1 | C20 | N3 | H | 3.3° | 0.1° |
| C2 | C1 | C | C21 | 179.0° | 180.0° |
| C2 | C1 | C21 | N3 | 0.6° | 0.3° |
| C2 | C1 | C21 | O2 | 178.3° | 179.9° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | H2 | 60.0° | 59.9° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C20 | N3 | C21 | C1 | 0.4° | 0.3° |
| C20 | N3 | C21 | H | 180.0° | 180.0° |
| C20 | N3 | C21 | O2 | 179.4° | 179.9° |
| C | C1 | C21 | N3 | 178.5° | 179.7° |
| C | C1 | C21 | O2 | 2.6° | 0.1° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C | C1 | C2 | H4 | 2.3° | 0.3° |
| C1 | C21 | N3 | O2 | 179.0° | 179.6° |
| C21 | C1 | C | H1 | 1.0° | 0.0° |
| C21 | C1 | C | H2 | 119.0° | 120.1° |
| C21 | C1 | C | H3 | 121.0° | 120.0° |
| C1 | C21 | N3 | H | 179.6° | 179.7° |
| C21 | C1 | C2 | H4 | 178.7° | 179.7° |
| O2 | C21 | N3 | H | 0.6° | 0.0° |
| H1 | C | H2 | H3 | 119.9° | 120.0° |
| H5 | C3 | C19 | H22 | 177.3° | 57.6° |
| H5 | C3 | C19 | H23 | 57.5° | 177.7° |
| H5 | C3 | C4 | H7 | 58.3° | 177.8° |
| H5 | C3 | C4 | H6 | 178.1° | 57.6° |
| H22 | C19 | C18 | H21 | 57.3° | 59.1° |
| H22 | C19 | C18 | H20 | 176.8° | 60.9° |
| H23 | C19 | C18 | H21 | 62.5° | 179.2° |
| H23 | C19 | C18 | H20 | 57.0° | 59.2° |
| H9 | C5 | C4 | H7 | 58.3° | 179.2° |
| H9 | C5 | C4 | H6 | 178.1° | 59.1° |
| H8 | C5 | C4 | H7 | 61.2° | 59.3° |
| H8 | C5 | C4 | H6 | 58.6° | 60.8° |
| H14 | C10 | C9 | H13 | 0.5° | 0.0° |
| H13 | C9 | C8 | H12 | 0.0° | 0.1° |
| H19 | C17 | C16 | H18 | 0.2° | 0.0° |
| H18 | C16 | C15 | H17 | 0.5° | 0.0° |
| H17 | C15 | C14 | H16 | 0.4° | 0.0° |
| H16 | C14 | C13 | H15 | 0.5° | 0.0° |
