095
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C7 | sing | 1.49Å | 1.48Å | |
| N10 | C13 | sing | 1.48Å | 1.48Å | |
| C3 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C4 | sing | 1.55Å | 1.50Å | |
| C7 | C9 | sing | 1.51Å | 1.50Å | |
| C13 | C2 | sing | 1.53Å | 1.51Å | |
| C4 | C2 | sing | 1.54Å | 1.50Å | |
| C1 | C2 | sing | 1.50Å | 1.47Å | |
| C1 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C2 | C14 | sing | 1.50Å | 1.50Å | |
| C8 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | O11 | sing | 1.34Å | 1.36Å | |
| C9 | O12 | doub | 1.21Å | 1.22Å | |
| O11 | C18 | sing | 1.45Å | 1.42Å | |
| C17 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | N16 | sing | 1.40Å | 1.39Å | |
| C23 | C18 | sing | 1.53Å | 1.51Å | |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| C14 | N16 | sing | 1.35Å | 1.38Å | |
| C14 | O15 | doub | 1.21Å | 1.22Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| O21 | C22 | sing | 1.43Å | 1.42Å | |
| O21 | C20 | sing | 1.43Å | 1.41Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N16 | H19 | sing | 0.97Å | 1.00Å | |
| N10 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N10 | C13 | 109.3° | 105.8° |
| N10 | C7 | C4 | 105.1° | 103.3° |
| N10 | C7 | C9 | 108.7° | 110.6° |
| N10 | C7 | H17 | 112.6° | 110.8° |
| C7 | N10 | H20 | 109.5° | 111.0° |
| N10 | C13 | C2 | 105.0° | 106.7° |
| N10 | C13 | H11 | 111.0° | 110.1° |
| N10 | C13 | H12 | 111.0° | 110.0° |
| C13 | N10 | H20 | 109.6° | 111.0° |
| C5 | C3 | C1 | 117.6° | 120.0° |
| C3 | C5 | C8 | 121.1° | 119.9° |
| C3 | C5 | H1 | 119.4° | 120.1° |
| C5 | C3 | H3 | 121.2° | 120.0° |
| C3 | C1 | C2 | 129.0° | 133.5° |
| C3 | C1 | C17 | 121.1° | 120.6° |
| C1 | C3 | H3 | 121.2° | 120.0° |
| C5 | C8 | C6 | 120.9° | 120.3° |
| C8 | C5 | H1 | 119.5° | 120.0° |
| C5 | C8 | H2 | 119.6° | 119.9° |
| C4 | C7 | C9 | 109.0° | 110.6° |
| C7 | C4 | C2 | 104.5° | 102.7° |
| C7 | C4 | H9 | 111.2° | 110.8° |
| C7 | C4 | H10 | 111.2° | 111.0° |
| C4 | C7 | H17 | 112.3° | 110.7° |
| C7 | C9 | O11 | 109.3° | 120.0° |
| C7 | C9 | O12 | 125.3° | 120.0° |
| C9 | C7 | H17 | 108.9° | 110.6° |
| C13 | C2 | C4 | 108.2° | 106.1° |
| C13 | C2 | C1 | 111.0° | 111.6° |
| C13 | C2 | C14 | 111.3° | 111.6° |
| C2 | C13 | H11 | 111.0° | 110.1° |
| C2 | C13 | H12 | 111.0° | 110.0° |
| C4 | C2 | C1 | 114.5° | 111.4° |
| C4 | C2 | C14 | 109.6° | 111.2° |
| C2 | C4 | H9 | 111.2° | 110.7° |
| C2 | C4 | H10 | 111.2° | 110.8° |
| C2 | C1 | C17 | 109.8° | 105.9° |
| C1 | C2 | C14 | 102.2° | 105.1° |
| C1 | C17 | C6 | 122.1° | 119.0° |
| C1 | C17 | N16 | 110.3° | 110.2° |
| C2 | C14 | N16 | 108.7° | 106.7° |
| C2 | C14 | O15 | 123.9° | 126.7° |
| C8 | C6 | C17 | 117.3° | 120.2° |
| C6 | C8 | H2 | 119.6° | 119.8° |
| C8 | C6 | H4 | 121.4° | 119.9° |
| O11 | C9 | O12 | 125.4° | 120.0° |
| C9 | O11 | C18 | 112.6° | 117.0° |
| O11 | C18 | C23 | 107.1° | 109.5° |
| O11 | C18 | C19 | 104.8° | 109.5° |
| O11 | C18 | H18 | 115.5° | 109.6° |
| C6 | C17 | N16 | 127.7° | 130.8° |
| C17 | C6 | H4 | 121.4° | 119.9° |
| C17 | N16 | C14 | 109.0° | 112.1° |
| C17 | N16 | H19 | 125.5° | 124.0° |
| C18 | C23 | C22 | 111.1° | 109.2° |
| C23 | C18 | C19 | 113.7° | 109.0° |
| C18 | C23 | H7 | 109.0° | 109.6° |
| C18 | C23 | H8 | 108.9° | 109.5° |
| C23 | C18 | H18 | 106.9° | 109.6° |
| C23 | C22 | O21 | 107.5° | 109.4° |
| C22 | C23 | H7 | 109.0° | 109.6° |
| C22 | C23 | H8 | 109.0° | 109.5° |
| C23 | C22 | H15 | 110.1° | 109.5° |
| C23 | C22 | H16 | 110.1° | 109.5° |
| N16 | C14 | O15 | 127.3° | 126.6° |
| C14 | N16 | H19 | 125.5° | 123.9° |
| C18 | C19 | C20 | 113.3° | 109.1° |
| C18 | C19 | H5 | 108.2° | 109.5° |
| C18 | C19 | H6 | 108.2° | 109.6° |
| C19 | C18 | H18 | 109.1° | 109.6° |
| C22 | O21 | C20 | 104.9° | 114.1° |
| O21 | C22 | H15 | 110.1° | 109.4° |
| O21 | C22 | H16 | 110.1° | 109.5° |
| O21 | C20 | C19 | 109.2° | 109.5° |
| O21 | C20 | H13 | 109.6° | 109.5° |
| O21 | C20 | H14 | 109.5° | 109.4° |
| C20 | C19 | H5 | 108.2° | 109.5° |
| C20 | C19 | H6 | 108.2° | 109.5° |
| C19 | C20 | H13 | 109.6° | 109.5° |
| C19 | C20 | H14 | 109.6° | 109.5° |
| H5 | C19 | H6 | 110.7° | 109.6° |
| H7 | C23 | H8 | 110.0° | 109.5° |
| H9 | C4 | H10 | 107.7° | 110.7° |
| H11 | C13 | H12 | 107.9° | 110.0° |
| H13 | C20 | H14 | 109.4° | 109.5° |
| H15 | C22 | H16 | 108.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N10 | C13 | H20 | 120.0° | 120.6° |
| N10 | C7 | C4 | C9 | 116.4° | 118.4° |
| N10 | C7 | C4 | H17 | 122.8° | 118.7° |
| N10 | C7 | C9 | H17 | 123.1° | 123.2° |
| C7 | N10 | C13 | C2 | 8.8° | 25.2° |
| N10 | C7 | C4 | C2 | 28.1° | 36.7° |
| N10 | C7 | C9 | O11 | 0.5° | 166.1° |
| N10 | C7 | C9 | O12 | 178.9° | 13.9° |
| N10 | C7 | C4 | H9 | 91.8° | 154.9° |
| N10 | C7 | C4 | H10 | 148.2° | 81.7° |
| C7 | N10 | C13 | H11 | 111.2° | 94.2° |
| C7 | N10 | C13 | H12 | 128.8° | 144.5° |
| C13 | N10 | C7 | C4 | 23.4° | 38.7° |
| C13 | N10 | C7 | C9 | 93.2° | 157.1° |
| N10 | C13 | C2 | H11 | 120.0° | 119.4° |
| N10 | C13 | C2 | H12 | 120.0° | 119.3° |
| N10 | C13 | C2 | C4 | 9.3° | 1.4° |
| N10 | C13 | C2 | C1 | 135.7° | 122.9° |
| N10 | C13 | C2 | C14 | 111.2° | 119.8° |
| N10 | C13 | H11 | H12 | 121.8° | 121.3° |
| C13 | N10 | C7 | H17 | 145.9° | 79.9° |
| C5 | C3 | C1 | H3 | 180.0° | 179.9° |
| C3 | C5 | C8 | H1 | 180.0° | 179.7° |
| C5 | C3 | C1 | C2 | 178.7° | 180.0° |
| C5 | C3 | C1 | C17 | 1.4° | 0.5° |
| C3 | C5 | C8 | C6 | 0.7° | 0.3° |
| C3 | C5 | C8 | H2 | 179.3° | 179.7° |
| C1 | C3 | C5 | C8 | 0.4° | 0.0° |
| C3 | C1 | C2 | C13 | 60.5° | 59.0° |
| C3 | C1 | C2 | C4 | 62.3° | 59.4° |
| C3 | C1 | C2 | C17 | 177.6° | 179.5° |
| C3 | C1 | C2 | C14 | 179.3° | 179.9° |
| C3 | C1 | C17 | C6 | 1.4° | 0.8° |
| C3 | C1 | C17 | N16 | 179.2° | 179.9° |
| C1 | C3 | C5 | H1 | 179.6° | 179.7° |
| C5 | C8 | C6 | H2 | 180.0° | 180.0° |
| C5 | C8 | C6 | C17 | 0.7° | 0.1° |
| C8 | C5 | C3 | H3 | 179.6° | 180.0° |
| C5 | C8 | C6 | H4 | 179.3° | 180.0° |
| C4 | C7 | C9 | H17 | 122.9° | 122.9° |
| C7 | C4 | C2 | C13 | 23.4° | 21.4° |
| C7 | C4 | C2 | H9 | 120.0° | 118.3° |
| C7 | C4 | C2 | H10 | 120.0° | 118.5° |
| C7 | C4 | C2 | C1 | 147.8° | 100.2° |
| C7 | C4 | C2 | C14 | 98.2° | 143.0° |
| C4 | C7 | C9 | O11 | 113.5° | 80.0° |
| C4 | C7 | C9 | O12 | 64.9° | 100.0° |
| C7 | C4 | H9 | H10 | 122.1° | 123.5° |
| C4 | C7 | N10 | H20 | 143.4° | 81.9° |
| C9 | C7 | C4 | C2 | 88.3° | 155.1° |
| C7 | C9 | O11 | O12 | 178.4° | 180.0° |
| C7 | C9 | O11 | C18 | 177.9° | 180.0° |
| C9 | C7 | C4 | H9 | 151.7° | 86.7° |
| C9 | C7 | C4 | H10 | 31.8° | 36.7° |
| C9 | C7 | N10 | H20 | 26.8° | 36.6° |
| C13 | C2 | C4 | C1 | 124.4° | 121.7° |
| C13 | C2 | C4 | C14 | 121.6° | 121.5° |
| C13 | C2 | C1 | C14 | 118.8° | 121.1° |
| C13 | C2 | C1 | C17 | 117.0° | 120.5° |
| C13 | C2 | C14 | N16 | 117.0° | 120.7° |
| C13 | C2 | C14 | O15 | 65.6° | 59.2° |
| C13 | C2 | C4 | H9 | 96.6° | 139.7° |
| C13 | C2 | C4 | H10 | 143.4° | 97.1° |
| C2 | C13 | H11 | H12 | 121.8° | 121.3° |
| C2 | C13 | N10 | H20 | 128.8° | 95.4° |
| C4 | C2 | C1 | C14 | 118.3° | 120.5° |
| C4 | C2 | C1 | C17 | 120.1° | 121.1° |
| C4 | C2 | C14 | N16 | 123.4° | 121.1° |
| C4 | C2 | C14 | O15 | 54.1° | 59.1° |
| C2 | C4 | H9 | H10 | 122.0° | 123.2° |
| C4 | C2 | C13 | H11 | 129.3° | 117.9° |
| C4 | C2 | C13 | H12 | 110.7° | 120.8° |
| C2 | C4 | C7 | H17 | 150.9° | 82.0° |
| C2 | C1 | C17 | C6 | 179.2° | 179.6° |
| C2 | C1 | C17 | N16 | 1.4° | 0.5° |
| C1 | C2 | C14 | N16 | 1.6° | 0.5° |
| C1 | C2 | C14 | O15 | 175.9° | 179.7° |
| C2 | C1 | C3 | H3 | 1.3° | 0.0° |
| C1 | C2 | C4 | H9 | 27.7° | 18.0° |
| C1 | C2 | C4 | H10 | 92.2° | 141.2° |
| C1 | C2 | C13 | H11 | 104.3° | 3.5° |
| C1 | C2 | C13 | H12 | 15.7° | 117.8° |
| C17 | C1 | C2 | C14 | 1.8° | 0.6° |
| C1 | C17 | C6 | C8 | 0.3° | 0.6° |
| C1 | C17 | C6 | N16 | 179.4° | 178.9° |
| C1 | C17 | N16 | C14 | 0.3° | 0.2° |
| C17 | C1 | C3 | H3 | 178.6° | 179.5° |
| C1 | C17 | C6 | H4 | 179.7° | 179.5° |
| C1 | C17 | N16 | H19 | 179.7° | 180.0° |
| C2 | C14 | N16 | C17 | 0.9° | 0.2° |
| C2 | C14 | N16 | O15 | 177.4° | 179.8° |
| C14 | C2 | C4 | H9 | 141.8° | 98.8° |
| C14 | C2 | C4 | H10 | 21.8° | 24.4° |
| C14 | C2 | C13 | H11 | 8.8° | 120.8° |
| C14 | C2 | C13 | H12 | 128.8° | 0.5° |
| C2 | C14 | N16 | H19 | 179.1° | 179.6° |
| C8 | C6 | C17 | H4 | 180.0° | 179.9° |
| C8 | C6 | C17 | N16 | 179.7° | 179.5° |
| C6 | C8 | C5 | H1 | 179.4° | 179.9° |
| C9 | O11 | C18 | C23 | 73.8° | 150.0° |
| C9 | O11 | C18 | C19 | 165.1° | 90.5° |
| O11 | C9 | C7 | H17 | 123.6° | 42.9° |
| C9 | O11 | C18 | H18 | 45.1° | 29.8° |
| O12 | C9 | O11 | C18 | 0.5° | 0.0° |
| O12 | C9 | C7 | H17 | 58.0° | 137.1° |
| O11 | C18 | C23 | C19 | 115.3° | 119.8° |
| O11 | C18 | C23 | H18 | 124.3° | 120.3° |
| O11 | C18 | C23 | C22 | 152.1° | 176.8° |
| O11 | C18 | C19 | H18 | 124.2° | 120.3° |
| O11 | C18 | C19 | C20 | 149.5° | 176.8° |
| O11 | C18 | C19 | H5 | 29.5° | 63.3° |
| O11 | C18 | C19 | H6 | 90.5° | 56.9° |
| O11 | C18 | C23 | H7 | 87.9° | 56.9° |
| O11 | C18 | C23 | H8 | 32.0° | 63.3° |
| C6 | C17 | N16 | C14 | 179.7° | 179.2° |
| C17 | C6 | C8 | H2 | 179.3° | 180.0° |
| C6 | C17 | N16 | H19 | 0.3° | 1.0° |
| C17 | N16 | C14 | H19 | 180.0° | 179.8° |
| C17 | N16 | C14 | O15 | 176.5° | 180.0° |
| N16 | C17 | C6 | H4 | 0.3° | 0.6° |
| C18 | C23 | C22 | H7 | 120.0° | 120.0° |
| C18 | C23 | C22 | H8 | 120.0° | 119.9° |
| C23 | C18 | C19 | H18 | 119.1° | 119.9° |
| C18 | C23 | C22 | O21 | 58.7° | 57.7° |
| C23 | C18 | C19 | C20 | 32.9° | 57.0° |
| C23 | C18 | C19 | H5 | 87.1° | 176.9° |
| C23 | C18 | C19 | H6 | 152.9° | 62.9° |
| C18 | C23 | H7 | H8 | 119.3° | 120.1° |
| C18 | C23 | C22 | H15 | 61.3° | 62.3° |
| C18 | C23 | C22 | H16 | 178.7° | 177.6° |
| C22 | C23 | C18 | C19 | 36.7° | 57.0° |
| C23 | C22 | O21 | H15 | 120.0° | 120.0° |
| C23 | C22 | O21 | H16 | 120.0° | 120.0° |
| C23 | C22 | O21 | C20 | 77.1° | 61.1° |
| C22 | C23 | H7 | H8 | 119.4° | 120.1° |
| C23 | C22 | H15 | H16 | 120.8° | 120.1° |
| C22 | C23 | C18 | H18 | 83.6° | 62.9° |
| O15 | C14 | N16 | H19 | 3.5° | 0.2° |
| C18 | C19 | C20 | O21 | 50.2° | 57.6° |
| C18 | C19 | C20 | H5 | 120.0° | 119.9° |
| C18 | C19 | C20 | H6 | 120.0° | 119.9° |
| C18 | C19 | H5 | H6 | 118.4° | 120.2° |
| C19 | C18 | C23 | H7 | 156.8° | 63.0° |
| C19 | C18 | C23 | H8 | 83.3° | 176.9° |
| C18 | C19 | C20 | H13 | 69.8° | 177.6° |
| C18 | C19 | C20 | H14 | 170.2° | 62.4° |
| C22 | O21 | C20 | C19 | 72.3° | 61.1° |
| O21 | C22 | C23 | H7 | 178.7° | 62.3° |
| O21 | C22 | C23 | H8 | 61.3° | 177.5° |
| C22 | O21 | C20 | H13 | 47.7° | 178.9° |
| C22 | O21 | C20 | H14 | 167.7° | 58.9° |
| O21 | C22 | H15 | H16 | 120.8° | 120.0° |
| O21 | C20 | C19 | H13 | 120.0° | 120.0° |
| O21 | C20 | C19 | H14 | 120.0° | 120.0° |
| O21 | C20 | C19 | H5 | 69.8° | 177.5° |
| O21 | C20 | C19 | H6 | 170.2° | 62.4° |
| O21 | C20 | H13 | H14 | 120.1° | 120.0° |
| C20 | O21 | C22 | H15 | 42.9° | 58.9° |
| C20 | O21 | C22 | H16 | 162.9° | 178.9° |
| C20 | C19 | H5 | H6 | 118.4° | 120.1° |
| C19 | C20 | H13 | H14 | 120.1° | 120.0° |
| C20 | C19 | C18 | H18 | 86.3° | 62.9° |
| H1 | C5 | C8 | H2 | 0.7° | 0.0° |
| H1 | C5 | C3 | H3 | 0.4° | 0.3° |
| H2 | C8 | C6 | H4 | 0.7° | 0.1° |
| H5 | C19 | C20 | H13 | 170.2° | 62.5° |
| H5 | C19 | C20 | H14 | 50.2° | 57.5° |
| H5 | C19 | C18 | H18 | 153.7° | 57.0° |
| H6 | C19 | C20 | H13 | 50.2° | 57.7° |
| H6 | C19 | C20 | H14 | 69.9° | 177.7° |
| H6 | C19 | C18 | H18 | 33.7° | 177.2° |
| H7 | C23 | C22 | H15 | 58.8° | 177.7° |
| H7 | C23 | C22 | H16 | 61.3° | 57.7° |
| H7 | C23 | C18 | H18 | 36.4° | 177.2° |
| H8 | C23 | C22 | H15 | 178.7° | 57.6° |
| H8 | C23 | C22 | H16 | 58.7° | 62.5° |
| H8 | C23 | C18 | H18 | 156.3° | 57.0° |
| H9 | C4 | C7 | H17 | 30.9° | 36.2° |
| H10 | C4 | C7 | H17 | 89.1° | 159.6° |
| H11 | C13 | N10 | H20 | 8.8° | 145.2° |
| H12 | C13 | N10 | H20 | 111.2° | 23.9° |
| H17 | C7 | N10 | H20 | 94.0° | 159.6° |
