96N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C18 | doub | 1.41Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.42Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.36Å | 1.39Å | Aromatic |
| O15 | C1 | doub | 1.22Å | 1.23Å | |
| C12 | C4 | sing | 1.51Å | 1.49Å | |
| C11 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | C3 | sing | 1.51Å | 1.51Å | |
| N3 | C4 | sing | 1.34Å | 1.33Å | Aromatic |
| N3 | C2 | sing | 1.38Å | 1.33Å | Aromatic |
| C17 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.47Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.50Å | |
| C1 | N13 | sing | 1.35Å | 1.32Å | |
| C2 | C6 | doub | 1.36Å | 1.49Å | Aromatic |
| C3 | N13 | sing | 1.46Å | 1.45Å | |
| C21 | C20 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.48Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| O16 | C9 | doub | 1.21Å | 1.21Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| N13 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.6° | 121.0° |
| C14 | C15 | C16 | 119.5° | 119.7° |
| C15 | C14 | H4 | 120.2° | 119.6° |
| C14 | C15 | H5 | 120.2° | 120.2° |
| C14 | C13 | C11 | 121.0° | 121.0° |
| C14 | C13 | H3 | 119.5° | 119.5° |
| C13 | C14 | H4 | 120.2° | 119.4° |
| C15 | C16 | C18 | 118.7° | 121.3° |
| C15 | C16 | C17 | 120.9° | 119.3° |
| C16 | C15 | H5 | 120.2° | 120.2° |
| C13 | C11 | C17 | 119.6° | 119.6° |
| C13 | C11 | C3 | 119.4° | 120.2° |
| C11 | C13 | H3 | 119.5° | 119.5° |
| C18 | C16 | C17 | 120.4° | 119.4° |
| C16 | C18 | C19 | 120.2° | 119.6° |
| C16 | C18 | H14 | 119.9° | 120.2° |
| C16 | C17 | C11 | 119.4° | 119.4° |
| C16 | C17 | C21 | 118.9° | 119.3° |
| C18 | C19 | C20 | 119.5° | 121.0° |
| C19 | C18 | H14 | 119.9° | 120.2° |
| C18 | C19 | H15 | 120.3° | 119.5° |
| O15 | C1 | C2 | 114.8° | 120.0° |
| O15 | C1 | N13 | 121.8° | 120.0° |
| C12 | C4 | N3 | 124.9° | 125.8° |
| C12 | C4 | C5 | 128.0° | 125.9° |
| C4 | C12 | H19 | 109.5° | 109.5° |
| C4 | C12 | H20 | 109.5° | 109.5° |
| C4 | C12 | H21 | 109.5° | 109.5° |
| C17 | C11 | C3 | 121.0° | 120.1° |
| C11 | C17 | C21 | 121.7° | 121.3° |
| C11 | C3 | N13 | 112.1° | 109.5° |
| C11 | C3 | H1 | 108.8° | 109.5° |
| C11 | C3 | H2 | 108.8° | 109.5° |
| C4 | N3 | C2 | 112.8° | 109.3° |
| N3 | C4 | C5 | 107.1° | 108.3° |
| C4 | N3 | H18 | 123.6° | 125.3° |
| N3 | C2 | C1 | 122.3° | 125.8° |
| N3 | C2 | C6 | 111.0° | 108.4° |
| C2 | N3 | H18 | 123.6° | 125.4° |
| C17 | C21 | C20 | 120.3° | 119.7° |
| C17 | C21 | H17 | 119.9° | 120.2° |
| C19 | C20 | C21 | 120.7° | 121.0° |
| C20 | C19 | H15 | 120.3° | 119.5° |
| C19 | C20 | H16 | 119.6° | 119.5° |
| C4 | C5 | C6 | 108.1° | 107.0° |
| C4 | C5 | C9 | 123.2° | 126.5° |
| C2 | C1 | N13 | 123.3° | 120.0° |
| C1 | C2 | C6 | 126.7° | 125.8° |
| C1 | N13 | C3 | 121.8° | 120.0° |
| C1 | N13 | H22 | 119.1° | 119.9° |
| C2 | C6 | C5 | 100.9° | 107.0° |
| C2 | C6 | C7 | 128.8° | 126.5° |
| N13 | C3 | H1 | 108.8° | 109.5° |
| N13 | C3 | H2 | 108.8° | 109.4° |
| C3 | N13 | H22 | 119.1° | 120.0° |
| C21 | C20 | H16 | 119.6° | 119.5° |
| C20 | C21 | H17 | 119.8° | 120.1° |
| C6 | C5 | C9 | 128.7° | 126.5° |
| C5 | C6 | C7 | 130.3° | 126.5° |
| C5 | C9 | O16 | 120.0° | 120.0° |
| C5 | C9 | C10 | 118.4° | 120.0° |
| C6 | C7 | C8 | 110.1° | 109.4° |
| C6 | C7 | H6 | 109.3° | 109.5° |
| C6 | C7 | H7 | 109.3° | 109.4° |
| O16 | C9 | C10 | 121.6° | 120.0° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C10 | H13 | 109.4° | 109.5° |
| C8 | C7 | H6 | 109.3° | 109.5° |
| C8 | C7 | H7 | 109.3° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.4° |
| C7 | C8 | H9 | 109.4° | 109.5° |
| C7 | C8 | H10 | 109.4° | 109.5° |
| H1 | C3 | H2 | 109.4° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H10 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.4° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| H19 | C12 | H21 | 109.4° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C15 | C14 | C13 | C11 | 0.6° | 0.1° |
| C14 | C15 | C16 | C18 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C15 | C14 | C13 | H3 | 179.4° | 179.8° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C13 | C11 | H3 | 180.0° | 179.7° |
| C14 | C13 | C11 | C17 | 0.3° | 0.1° |
| C14 | C13 | C11 | C3 | 179.3° | 179.7° |
| C13 | C14 | C15 | H5 | 179.3° | 180.0° |
| C15 | C16 | C18 | C17 | 179.3° | 180.0° |
| C15 | C16 | C18 | C19 | 179.8° | 180.0° |
| C15 | C16 | C17 | C11 | 0.4° | 0.0° |
| C15 | C16 | C17 | C21 | 179.2° | 179.9° |
| C16 | C15 | C14 | H4 | 179.2° | 180.0° |
| C15 | C16 | C18 | H14 | 0.2° | 0.0° |
| C13 | C11 | C17 | C16 | 0.2° | 0.0° |
| C13 | C11 | C17 | C3 | 179.6° | 179.8° |
| C13 | C11 | C17 | C21 | 179.4° | 180.0° |
| C13 | C11 | C3 | N13 | 121.2° | 100.0° |
| C13 | C11 | C3 | H1 | 0.8° | 139.9° |
| C13 | C11 | C3 | H2 | 118.4° | 19.9° |
| C11 | C13 | C14 | H4 | 179.4° | 180.0° |
| C16 | C18 | C19 | H14 | 180.0° | 179.9° |
| C18 | C16 | C17 | C11 | 179.6° | 180.0° |
| C18 | C16 | C17 | C21 | 0.1° | 0.0° |
| C16 | C18 | C19 | C20 | 0.8° | 0.0° |
| C18 | C16 | C15 | H5 | 0.1° | 0.0° |
| C16 | C18 | C19 | H15 | 179.2° | 180.0° |
| C17 | C16 | C18 | C19 | 0.6° | 0.1° |
| C16 | C17 | C11 | C21 | 179.5° | 180.0° |
| C16 | C17 | C11 | C3 | 179.4° | 179.8° |
| C16 | C17 | C21 | C20 | 0.4° | 0.1° |
| C17 | C16 | C15 | H5 | 179.4° | 180.0° |
| C17 | C16 | C18 | H14 | 179.5° | 180.0° |
| C16 | C17 | C21 | H17 | 179.6° | 180.0° |
| C18 | C19 | C20 | H15 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.1° |
| C18 | C19 | C20 | H16 | 179.6° | 179.9° |
| O15 | C1 | C2 | N3 | 34.7° | 179.7° |
| O15 | C1 | C2 | N13 | 178.2° | 180.0° |
| O15 | C1 | C2 | C6 | 143.9° | 0.0° |
| O15 | C1 | N13 | C3 | 0.0° | 0.0° |
| O15 | C1 | N13 | H22 | 180.0° | 180.0° |
| C12 | C4 | N3 | C5 | 179.9° | 179.7° |
| C12 | C4 | N3 | C2 | 179.8° | 179.9° |
| C12 | C4 | C5 | C6 | 179.8° | 180.0° |
| C12 | C4 | C5 | C9 | 1.0° | 0.3° |
| C12 | C4 | N3 | H18 | 0.2° | 0.4° |
| C4 | C12 | H19 | H20 | 120.0° | 120.0° |
| C4 | C12 | H19 | H21 | 120.0° | 120.0° |
| C4 | C12 | H20 | H21 | 120.0° | 120.0° |
| C17 | C11 | C3 | N13 | 59.2° | 79.8° |
| C11 | C17 | C21 | C20 | 180.0° | 179.9° |
| C17 | C11 | C3 | H1 | 179.6° | 40.3° |
| C17 | C11 | C3 | H2 | 61.2° | 160.3° |
| C17 | C11 | C13 | H3 | 179.7° | 179.7° |
| C11 | C17 | C21 | H17 | 0.0° | 0.1° |
| C3 | C11 | C17 | C21 | 1.1° | 0.2° |
| C11 | C3 | N13 | C1 | 73.7° | 180.0° |
| C11 | C3 | N13 | H1 | 120.4° | 120.1° |
| C11 | C3 | N13 | H2 | 120.4° | 120.0° |
| C11 | C3 | H1 | H2 | 118.8° | 120.0° |
| C3 | C11 | C13 | H3 | 0.7° | 0.0° |
| C11 | C3 | N13 | H22 | 106.2° | 0.1° |
| C4 | N3 | C2 | H18 | 180.0° | 179.8° |
| C4 | N3 | C2 | C1 | 179.3° | 179.7° |
| C4 | N3 | C2 | C6 | 0.5° | 0.0° |
| N3 | C4 | C5 | C6 | 0.3° | 0.3° |
| N3 | C4 | C5 | C9 | 179.1° | 180.0° |
| N3 | C4 | C12 | H19 | 90.0° | 95.6° |
| N3 | C4 | C12 | H20 | 149.9° | 24.4° |
| N3 | C4 | C12 | H21 | 30.0° | 144.4° |
| C2 | N3 | C4 | C5 | 0.1° | 0.2° |
| N3 | C2 | C1 | C6 | 178.6° | 179.7° |
| N3 | C2 | C1 | N13 | 143.5° | 0.3° |
| N3 | C2 | C6 | C5 | 0.6° | 0.2° |
| N3 | C2 | C6 | C7 | 179.6° | 179.8° |
| C17 | C21 | C20 | C19 | 0.2° | 0.2° |
| C17 | C21 | C20 | H17 | 180.0° | 179.8° |
| C17 | C21 | C20 | H16 | 179.8° | 180.0° |
| C19 | C20 | C21 | H16 | 180.0° | 179.9° |
| C20 | C19 | C18 | H14 | 179.2° | 180.0° |
| C19 | C20 | C21 | H17 | 179.8° | 180.0° |
| C4 | C5 | C6 | C2 | 0.5° | 0.3° |
| C4 | C5 | C6 | C9 | 178.8° | 179.7° |
| C4 | C5 | C6 | C7 | 179.5° | 179.7° |
| C4 | C5 | C9 | O16 | 17.1° | 85.3° |
| C4 | C5 | C9 | C10 | 161.1° | 94.7° |
| C5 | C4 | N3 | H18 | 179.9° | 179.9° |
| C5 | C4 | C12 | H19 | 90.1° | 84.7° |
| C5 | C4 | C12 | H20 | 30.0° | 155.2° |
| C5 | C4 | C12 | H21 | 150.0° | 35.2° |
| C2 | C1 | N13 | C3 | 178.0° | 180.0° |
| C1 | C2 | C6 | C5 | 179.3° | 179.9° |
| C1 | C2 | C6 | C7 | 1.7° | 0.1° |
| C1 | C2 | N3 | H18 | 0.7° | 0.0° |
| C2 | C1 | N13 | H22 | 1.9° | 0.0° |
| N13 | C1 | C2 | C6 | 37.9° | 180.0° |
| C1 | N13 | C3 | H22 | 180.0° | 180.0° |
| C1 | N13 | C3 | H1 | 46.6° | 60.0° |
| C1 | N13 | C3 | H2 | 165.8° | 60.0° |
| C2 | C6 | C5 | C7 | 179.0° | 180.0° |
| C2 | C6 | C5 | C9 | 179.2° | 180.0° |
| C2 | C6 | C7 | C8 | 110.5° | 90.0° |
| C2 | C6 | C7 | H6 | 129.4° | 150.0° |
| C2 | C6 | C7 | H7 | 9.6° | 29.9° |
| C6 | C2 | N3 | H18 | 179.5° | 179.7° |
| N13 | C3 | H1 | H2 | 118.8° | 120.0° |
| C21 | C20 | C19 | H15 | 179.5° | 179.9° |
| C6 | C5 | C9 | O16 | 164.3° | 94.4° |
| C6 | C5 | C9 | C10 | 17.5° | 85.7° |
| C5 | C6 | C7 | C8 | 68.3° | 90.0° |
| C5 | C6 | C7 | H6 | 51.8° | 30.0° |
| C5 | C6 | C7 | H7 | 171.6° | 150.0° |
| C9 | C5 | C6 | C7 | 1.8° | 0.0° |
| C5 | C9 | O16 | C10 | 178.1° | 179.9° |
| C5 | C9 | C10 | H11 | 178.1° | 95.0° |
| C5 | C9 | C10 | H12 | 58.2° | 145.0° |
| C5 | C9 | C10 | H13 | 61.8° | 25.0° |
| C6 | C7 | C8 | H6 | 120.1° | 120.0° |
| C6 | C7 | C8 | H7 | 120.1° | 119.9° |
| C6 | C7 | H6 | H7 | 119.7° | 120.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | H9 | 60.0° | 60.0° |
| C6 | C7 | C8 | H10 | 60.0° | 60.1° |
| O16 | C9 | C10 | H11 | 0.0° | 85.0° |
| O16 | C9 | C10 | H12 | 120.0° | 35.0° |
| O16 | C9 | C10 | H13 | 120.0° | 155.0° |
| C9 | C10 | H11 | H12 | 120.0° | 120.1° |
| C9 | C10 | H11 | H13 | 120.0° | 120.0° |
| C9 | C10 | H12 | H13 | 120.0° | 120.0° |
| C8 | C7 | H6 | H7 | 119.7° | 120.0° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H10 | 120.0° | 119.9° |
| C7 | C8 | H9 | H10 | 120.0° | 120.0° |
| H1 | C3 | N13 | H22 | 133.4° | 120.0° |
| H2 | C3 | N13 | H22 | 14.2° | 120.0° |
| H3 | C13 | C14 | H4 | 0.6° | 0.3° |
| H4 | C14 | C15 | H5 | 0.7° | 0.0° |
| H6 | C7 | C8 | H8 | 59.9° | 60.0° |
| H6 | C7 | C8 | H9 | 179.9° | 180.0° |
| H6 | C7 | C8 | H10 | 60.1° | 60.0° |
| H7 | C7 | C8 | H8 | 59.9° | 60.1° |
| H7 | C7 | C8 | H9 | 60.1° | 60.0° |
| H7 | C7 | C8 | H10 | 179.9° | 180.0° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | H12 | H13 | 120.0° | 119.9° |
| H14 | C18 | C19 | H15 | 0.8° | 0.0° |
| H15 | C19 | C20 | H16 | 0.4° | 0.1° |
| H16 | C20 | C21 | H17 | 0.2° | 0.1° |
| H19 | C12 | H20 | H21 | 120.0° | 120.0° |
