91J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.52Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| O20 | C19 | doub | 1.22Å | 1.22Å | |
| C17 | C18 | sing | 1.46Å | 1.47Å | Aromatic |
| C17 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.52Å | 1.52Å | |
| C19 | C18 | sing | 1.43Å | 1.44Å | |
| C19 | N21 | sing | 1.35Å | 1.35Å | |
| C18 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | S11 | sing | 1.76Å | 1.75Å | Aromatic |
| N21 | C8 | sing | 1.36Å | 1.36Å | |
| C10 | S11 | sing | 1.76Å | 1.75Å | Aromatic |
| C10 | N9 | sing | 1.35Å | 1.35Å | |
| C8 | N9 | doub | 1.31Å | 1.31Å | |
| C8 | N7 | sing | 1.37Å | 1.37Å | |
| N7 | C6 | sing | 1.47Å | 1.46Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C24 | N2 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| N2 | C1 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| N21 | H23 | sing | 0.97Å | 1.00Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 110.4° | 109.1° |
| C15 | C16 | C17 | 110.3° | 108.8° |
| C16 | C15 | H8 | 109.2° | 109.5° |
| C16 | C15 | H9 | 109.2° | 109.5° |
| C15 | C16 | H21 | 109.2° | 109.6° |
| C15 | C16 | H22 | 109.2° | 109.6° |
| C15 | C14 | C13 | 109.5° | 109.0° |
| C14 | C15 | H8 | 109.3° | 109.6° |
| C14 | C15 | H9 | 109.3° | 109.5° |
| C15 | C14 | H19 | 109.5° | 109.5° |
| C15 | C14 | H20 | 109.5° | 109.5° |
| C16 | C17 | C18 | 124.2° | 122.7° |
| C16 | C17 | C12 | 122.3° | 123.4° |
| C17 | C16 | H21 | 109.3° | 109.6° |
| C17 | C16 | H22 | 109.3° | 109.6° |
| C14 | C13 | C12 | 109.1° | 108.8° |
| C14 | C13 | H6 | 109.6° | 109.6° |
| C14 | C13 | H7 | 109.6° | 109.7° |
| C13 | C14 | H19 | 109.5° | 109.6° |
| C13 | C14 | H20 | 109.5° | 109.6° |
| O20 | C19 | C18 | 121.3° | 120.6° |
| O20 | C19 | N21 | 119.7° | 120.6° |
| C18 | C17 | C12 | 113.5° | 113.9° |
| C17 | C18 | C19 | 131.0° | 129.2° |
| C17 | C18 | C10 | 112.4° | 112.8° |
| C17 | C12 | C13 | 125.2° | 124.4° |
| C17 | C12 | S11 | 111.4° | 111.3° |
| C13 | C12 | S11 | 123.4° | 124.3° |
| C12 | C13 | H6 | 109.6° | 109.5° |
| C12 | C13 | H7 | 109.6° | 109.6° |
| C18 | C19 | N21 | 119.0° | 118.8° |
| C19 | C18 | C10 | 116.6° | 118.1° |
| C19 | N21 | C8 | 120.9° | 120.3° |
| C19 | N21 | H23 | 119.5° | 119.8° |
| C18 | C10 | S11 | 109.9° | 109.6° |
| C18 | C10 | N9 | 120.8° | 119.7° |
| C12 | S11 | C10 | 92.9° | 92.5° |
| N21 | C8 | N9 | 121.0° | 121.7° |
| N21 | C8 | N7 | 119.9° | 119.2° |
| C8 | N21 | H23 | 119.5° | 119.9° |
| S11 | C10 | N9 | 129.3° | 130.7° |
| C10 | N9 | C8 | 121.6° | 121.5° |
| N9 | C8 | N7 | 119.1° | 119.1° |
| C8 | N7 | C6 | 119.4° | 120.1° |
| C8 | N7 | H18 | 120.3° | 120.0° |
| N7 | C6 | C5 | 109.5° | 109.5° |
| N7 | C6 | H4 | 109.5° | 109.5° |
| N7 | C6 | H5 | 109.5° | 109.5° |
| C6 | N7 | H18 | 120.3° | 119.9° |
| C24 | C23 | C5 | 111.7° | 109.3° |
| C23 | C24 | N2 | 109.3° | 109.6° |
| C23 | C24 | H10 | 109.5° | 109.4° |
| C23 | C24 | H11 | 109.5° | 109.4° |
| C24 | C23 | H24 | 108.9° | 109.5° |
| C24 | C23 | H25 | 108.9° | 109.6° |
| C23 | C5 | C6 | 108.3° | 109.6° |
| C23 | C5 | C4 | 112.6° | 109.2° |
| C23 | C5 | H3 | 109.4° | 109.5° |
| C5 | C23 | H24 | 108.9° | 109.5° |
| C5 | C23 | H25 | 108.9° | 109.5° |
| C6 | C5 | C4 | 107.6° | 109.5° |
| C6 | C5 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.4° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C24 | N2 | C3 | 111.4° | 111.2° |
| C24 | N2 | C1 | 111.3° | 111.0° |
| N2 | C24 | H10 | 109.5° | 109.5° |
| N2 | C24 | H11 | 109.5° | 109.5° |
| C5 | C4 | C3 | 111.0° | 109.3° |
| C5 | C4 | H1 | 109.1° | 109.5° |
| C5 | C4 | H2 | 109.1° | 109.5° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| C3 | N2 | C1 | 111.3° | 111.0° |
| N2 | C3 | C4 | 108.8° | 109.5° |
| N2 | C3 | H16 | 109.6° | 109.5° |
| N2 | C3 | H17 | 109.6° | 109.4° |
| N2 | C1 | H12 | 109.5° | 109.5° |
| N2 | C1 | H13 | 109.5° | 109.5° |
| N2 | C1 | H14 | 109.5° | 109.4° |
| C3 | C4 | H1 | 109.1° | 109.5° |
| C3 | C4 | H2 | 109.1° | 109.5° |
| C4 | C3 | H16 | 109.6° | 109.4° |
| C4 | C3 | H17 | 109.6° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.6° |
| H8 | C15 | H9 | 109.5° | 109.6° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H16 | C3 | H17 | 109.5° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.6° |
| H21 | C16 | H22 | 109.5° | 109.6° |
| H24 | C23 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H8 | 120.1° | 119.9° |
| C16 | C15 | C14 | H9 | 120.2° | 119.9° |
| C15 | C16 | C17 | H21 | 120.1° | 119.9° |
| C15 | C16 | C17 | H22 | 120.1° | 119.8° |
| C16 | C15 | C14 | C13 | 67.3° | 70.3° |
| C15 | C16 | C17 | C18 | 165.6° | 162.7° |
| C15 | C16 | C17 | C12 | 15.0° | 17.3° |
| C16 | C15 | H8 | H9 | 119.6° | 120.2° |
| C16 | C15 | C14 | H19 | 52.7° | 169.8° |
| C16 | C15 | C14 | H20 | 172.7° | 49.5° |
| C15 | C16 | H21 | H22 | 119.6° | 120.3° |
| C14 | C15 | C16 | C17 | 47.3° | 50.8° |
| C15 | C14 | C13 | H19 | 120.0° | 119.9° |
| C15 | C14 | C13 | H20 | 120.0° | 119.9° |
| C15 | C14 | C13 | C12 | 49.7° | 49.9° |
| C15 | C14 | C13 | H6 | 169.6° | 69.8° |
| C15 | C14 | C13 | H7 | 70.3° | 169.8° |
| C14 | C15 | H8 | H9 | 119.6° | 120.2° |
| C15 | C14 | H19 | H20 | 120.0° | 120.2° |
| C14 | C15 | C16 | H21 | 167.4° | 170.6° |
| C14 | C15 | C16 | H22 | 72.9° | 69.0° |
| C16 | C17 | C18 | C12 | 179.4° | 180.0° |
| C16 | C17 | C12 | C13 | 0.5° | 0.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.5° |
| C16 | C17 | C18 | C10 | 179.8° | 180.0° |
| C16 | C17 | C12 | S11 | 179.8° | 180.0° |
| C17 | C16 | C15 | H8 | 167.4° | 69.1° |
| C17 | C16 | C15 | H9 | 72.9° | 170.7° |
| C17 | C16 | H21 | H22 | 119.7° | 120.3° |
| C14 | C13 | C12 | C17 | 18.1° | 16.5° |
| C14 | C13 | C12 | H6 | 119.9° | 119.7° |
| C14 | C13 | C12 | H7 | 119.9° | 120.0° |
| C14 | C13 | C12 | S11 | 162.2° | 163.4° |
| C14 | C13 | H6 | H7 | 120.2° | 120.4° |
| C13 | C14 | C15 | H8 | 172.6° | 49.5° |
| C13 | C14 | C15 | H9 | 52.9° | 169.8° |
| C13 | C14 | H19 | H20 | 120.0° | 120.3° |
| O20 | C19 | C18 | C17 | 0.2° | 0.0° |
| O20 | C19 | C18 | N21 | 179.7° | 179.8° |
| O20 | C19 | C18 | C10 | 179.6° | 179.4° |
| O20 | C19 | N21 | C8 | 179.9° | 179.7° |
| O20 | C19 | N21 | H23 | 0.1° | 0.2° |
| C18 | C17 | C12 | C13 | 179.9° | 180.0° |
| C17 | C18 | C19 | C10 | 179.8° | 179.5° |
| C17 | C18 | C19 | N21 | 179.9° | 179.8° |
| C18 | C17 | C12 | S11 | 0.4° | 0.0° |
| C17 | C18 | C10 | S11 | 0.3° | 0.0° |
| C17 | C18 | C10 | N9 | 180.0° | 180.0° |
| C18 | C17 | C16 | H21 | 45.5° | 42.8° |
| C18 | C17 | C16 | H22 | 74.3° | 77.5° |
| C17 | C12 | C13 | S11 | 179.7° | 180.0° |
| C12 | C17 | C18 | C19 | 179.4° | 179.5° |
| C12 | C17 | C18 | C10 | 0.4° | 0.0° |
| C17 | C12 | S11 | C10 | 0.2° | 0.0° |
| C17 | C12 | C13 | H6 | 138.0° | 103.2° |
| C17 | C12 | C13 | H7 | 101.8° | 136.5° |
| C12 | C17 | C16 | H21 | 135.1° | 137.2° |
| C12 | C17 | C16 | H22 | 105.1° | 102.5° |
| C13 | C12 | S11 | C10 | 179.9° | 180.0° |
| C12 | C13 | H6 | H7 | 120.2° | 120.3° |
| C12 | C13 | C14 | H19 | 70.3° | 169.8° |
| C12 | C13 | C14 | H20 | 169.7° | 69.9° |
| C18 | C19 | N21 | C8 | 0.2° | 0.6° |
| C19 | C18 | C10 | S11 | 179.6° | 179.5° |
| C19 | C18 | C10 | N9 | 0.1° | 0.5° |
| C18 | C19 | N21 | H23 | 179.8° | 179.5° |
| N21 | C19 | C18 | C10 | 0.1° | 0.8° |
| C19 | N21 | C8 | H23 | 180.0° | 179.9° |
| C19 | N21 | C8 | N9 | 0.4° | 0.0° |
| C19 | N21 | C8 | N7 | 179.8° | 179.7° |
| C18 | C10 | S11 | C12 | 0.1° | 0.0° |
| C18 | C10 | S11 | N9 | 179.7° | 180.0° |
| C18 | C10 | N9 | C8 | 0.0° | 0.0° |
| C12 | S11 | C10 | N9 | 179.7° | 180.0° |
| S11 | C12 | C13 | H6 | 42.2° | 76.8° |
| S11 | C12 | C13 | H7 | 77.9° | 43.5° |
| N21 | C8 | N9 | C10 | 0.3° | 0.3° |
| N21 | C8 | N9 | N7 | 179.8° | 179.7° |
| N21 | C8 | N7 | C6 | 143.2° | 179.8° |
| N21 | C8 | N7 | H18 | 36.8° | 0.3° |
| S11 | C10 | N9 | C8 | 179.7° | 180.0° |
| C10 | N9 | C8 | N7 | 179.9° | 180.0° |
| N9 | C8 | N7 | C6 | 36.7° | 0.0° |
| N9 | C8 | N7 | H18 | 143.3° | 180.0° |
| N9 | C8 | N21 | H23 | 179.6° | 179.9° |
| C8 | N7 | C6 | H18 | 180.0° | 180.0° |
| C8 | N7 | C6 | C5 | 154.1° | 180.0° |
| C8 | N7 | C6 | H4 | 34.2° | 60.0° |
| C8 | N7 | C6 | H5 | 85.8° | 60.0° |
| N7 | C8 | N21 | H23 | 0.2° | 0.2° |
| N7 | C6 | C5 | C23 | 131.2° | 65.2° |
| N7 | C6 | C5 | H4 | 120.0° | 120.0° |
| N7 | C6 | C5 | H5 | 120.0° | 120.0° |
| N7 | C6 | C5 | C4 | 106.8° | 175.0° |
| N7 | C6 | C5 | H3 | 12.0° | 54.9° |
| N7 | C6 | H4 | H5 | 120.0° | 120.0° |
| C24 | C23 | C5 | H24 | 120.3° | 120.0° |
| C24 | C23 | C5 | H25 | 120.3° | 120.0° |
| C24 | C23 | C5 | C6 | 166.2° | 177.6° |
| C23 | C24 | N2 | H10 | 120.0° | 120.0° |
| C23 | C24 | N2 | H11 | 120.0° | 120.0° |
| C24 | C23 | C5 | C4 | 47.4° | 57.6° |
| C23 | C24 | N2 | C3 | 64.1° | 61.7° |
| C23 | C24 | N2 | C1 | 170.9° | 174.2° |
| C24 | C23 | C5 | H3 | 74.5° | 62.3° |
| C23 | C24 | H10 | H11 | 120.1° | 119.9° |
| C24 | C23 | H24 | H25 | 119.0° | 120.2° |
| C23 | C5 | C6 | C4 | 122.0° | 119.7° |
| C23 | C5 | C6 | H3 | 119.2° | 120.1° |
| C5 | C23 | C24 | N2 | 53.8° | 59.2° |
| C23 | C5 | C4 | H3 | 121.8° | 119.9° |
| C23 | C5 | C4 | C3 | 48.4° | 57.7° |
| C23 | C5 | C4 | H1 | 71.8° | 62.3° |
| C23 | C5 | C4 | H2 | 168.6° | 177.5° |
| C23 | C5 | C6 | H4 | 11.2° | 174.8° |
| C23 | C5 | C6 | H5 | 108.8° | 54.8° |
| C5 | C23 | C24 | H10 | 66.1° | 179.2° |
| C5 | C23 | C24 | H11 | 173.8° | 60.8° |
| C5 | C23 | H24 | H25 | 119.0° | 120.0° |
| C6 | C5 | C4 | H3 | 118.9° | 120.1° |
| C6 | C5 | C4 | C3 | 167.7° | 177.6° |
| C6 | C5 | C4 | H1 | 47.4° | 57.7° |
| C6 | C5 | C4 | H2 | 72.1° | 62.5° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C5 | C6 | N7 | H18 | 25.9° | 0.0° |
| C6 | C5 | C23 | H24 | 45.9° | 62.4° |
| C6 | C5 | C23 | H25 | 73.4° | 57.6° |
| C24 | N2 | C3 | C1 | 124.9° | 124.1° |
| C24 | N2 | C3 | C4 | 65.4° | 61.7° |
| N2 | C24 | H10 | H11 | 120.1° | 120.0° |
| C24 | N2 | C1 | H12 | 180.0° | 60.0° |
| C24 | N2 | C1 | H13 | 60.0° | 180.0° |
| C24 | N2 | C1 | H14 | 60.0° | 60.0° |
| C24 | N2 | C3 | H16 | 54.5° | 178.3° |
| C24 | N2 | C3 | H17 | 174.7° | 58.3° |
| N2 | C24 | C23 | H24 | 66.5° | 179.1° |
| N2 | C24 | C23 | H25 | 174.2° | 60.7° |
| C5 | C4 | C3 | N2 | 56.2° | 59.2° |
| C5 | C4 | C3 | H1 | 120.2° | 120.0° |
| C5 | C4 | C3 | H2 | 120.2° | 119.9° |
| C5 | C4 | H1 | H2 | 119.3° | 120.1° |
| C4 | C5 | C6 | H4 | 133.2° | 55.0° |
| C4 | C5 | C6 | H5 | 13.2° | 64.9° |
| C5 | C4 | C3 | H16 | 63.7° | 179.2° |
| C5 | C4 | C3 | H17 | 176.0° | 60.8° |
| C4 | C5 | C23 | H24 | 72.9° | 177.6° |
| C4 | C5 | C23 | H25 | 167.7° | 62.3° |
| N2 | C3 | C4 | H16 | 119.9° | 120.0° |
| N2 | C3 | C4 | H17 | 119.9° | 120.0° |
| N2 | C3 | C4 | H1 | 64.1° | 60.8° |
| N2 | C3 | C4 | H2 | 176.4° | 179.1° |
| C3 | N2 | C24 | H10 | 55.8° | 178.2° |
| C3 | N2 | C24 | H11 | 175.9° | 58.2° |
| C3 | N2 | C1 | H12 | 55.0° | 175.8° |
| C3 | N2 | C1 | H13 | 65.0° | 55.7° |
| C3 | N2 | C1 | H14 | 175.0° | 64.2° |
| N2 | C3 | H16 | H17 | 120.3° | 120.0° |
| C1 | N2 | C3 | C4 | 169.7° | 174.1° |
| C1 | N2 | C24 | H10 | 69.1° | 54.1° |
| C1 | N2 | C24 | H11 | 50.9° | 65.9° |
| N2 | C1 | H12 | H13 | 120.0° | 120.0° |
| N2 | C1 | H12 | H14 | 120.0° | 120.0° |
| N2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C1 | N2 | C3 | H16 | 70.4° | 54.1° |
| C1 | N2 | C3 | H17 | 49.8° | 65.8° |
| C3 | C4 | H1 | H2 | 119.3° | 120.0° |
| C3 | C4 | C5 | H3 | 73.4° | 62.2° |
| C4 | C3 | H16 | H17 | 120.3° | 120.0° |
| H1 | C4 | C5 | H3 | 166.4° | 177.8° |
| H1 | C4 | C3 | H16 | 176.0° | 59.3° |
| H1 | C4 | C3 | H17 | 55.8° | 179.2° |
| H2 | C4 | C5 | H3 | 46.8° | 57.7° |
| H2 | C4 | C3 | H16 | 56.5° | 60.8° |
| H2 | C4 | C3 | H17 | 63.7° | 59.1° |
| H3 | C5 | C6 | H4 | 108.0° | 65.1° |
| H3 | C5 | C6 | H5 | 132.0° | 174.9° |
| H3 | C5 | C23 | H24 | 165.2° | 57.7° |
| H3 | C5 | C23 | H25 | 45.9° | 177.8° |
| H4 | C6 | N7 | H18 | 145.9° | 120.0° |
| H5 | C6 | N7 | H18 | 94.2° | 120.0° |
| H6 | C13 | C14 | H19 | 49.6° | 50.1° |
| H6 | C13 | C14 | H20 | 70.4° | 170.3° |
| H7 | C13 | C14 | H19 | 169.8° | 70.3° |
| H7 | C13 | C14 | H20 | 49.8° | 50.0° |
| H8 | C15 | C14 | H19 | 67.4° | 70.4° |
| H8 | C15 | C14 | H20 | 52.6° | 169.4° |
| H8 | C15 | C16 | H21 | 72.5° | 50.7° |
| H8 | C15 | C16 | H22 | 47.3° | 171.0° |
| H9 | C15 | C14 | H19 | 172.9° | 49.9° |
| H9 | C15 | C14 | H20 | 67.1° | 70.3° |
| H9 | C15 | C16 | H21 | 47.2° | 69.5° |
| H9 | C15 | C16 | H22 | 167.0° | 50.8° |
| H10 | C24 | C23 | H24 | 173.5° | 60.9° |
| H10 | C24 | C23 | H25 | 54.2° | 59.3° |
| H11 | C24 | C23 | H24 | 53.4° | 59.1° |
| H11 | C24 | C23 | H25 | 65.9° | 179.3° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
