A1JVC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.41Å | 1.46Å | Aromatic |
| C8 | N | sing | 1.38Å | 1.41Å | |
| C4 | N | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.54Å | 1.52Å | |
| C13 | C14 | sing | 1.43Å | 1.44Å | |
| N | C5 | sing | 1.48Å | 1.45Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C6 | sing | 1.55Å | 1.56Å | |
| C14 | N2 | trip | 1.14Å | 1.14Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| O | C7 | doub | 1.21Å | 1.35Å | |
| C7 | O1 | sing | 1.34Å | 1.21Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C11 | 121.7° | 119.4° |
| C10 | C9 | N1 | 116.4° | 119.4° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| C9 | C10 | H8 | 109.4° | 109.5° |
| C11 | C9 | N1 | 121.9° | 121.2° |
| C9 | C11 | C12 | 119.5° | 119.5° |
| C9 | C11 | H10 | 120.3° | 120.2° |
| C9 | N1 | C8 | 120.9° | 121.8° |
| C11 | C12 | C13 | 119.8° | 118.4° |
| C11 | C12 | H9 | 120.1° | 120.8° |
| C12 | C11 | H10 | 120.3° | 120.3° |
| N1 | C8 | C13 | 119.5° | 120.3° |
| N1 | C8 | N | 115.5° | 119.8° |
| C | C1 | C3 | 113.0° | 109.5° |
| C | C1 | C2 | 109.8° | 109.5° |
| C | C1 | H13 | 106.7° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.4° |
| C12 | C13 | C8 | 118.3° | 118.8° |
| C12 | C13 | C14 | 118.6° | 120.6° |
| C13 | C12 | H9 | 120.1° | 120.8° |
| C13 | C8 | N | 124.7° | 119.8° |
| C8 | C13 | C14 | 123.1° | 120.6° |
| C8 | N | C4 | 121.6° | 111.0° |
| C8 | N | C5 | 127.6° | 111.0° |
| N | C4 | C3 | 103.7° | 107.3° |
| C4 | N | C5 | 110.7° | 108.5° |
| N | C4 | H1 | 110.9° | 109.9° |
| N | C4 | H2 | 110.9° | 109.9° |
| C4 | C3 | C1 | 111.9° | 110.7° |
| C4 | C3 | C6 | 102.9° | 103.0° |
| C3 | C4 | H1 | 110.9° | 109.8° |
| C3 | C4 | H2 | 110.9° | 109.9° |
| C4 | C3 | H12 | 108.1° | 110.7° |
| C13 | C14 | N2 | 178.2° | 180.0° |
| N | C5 | C6 | 105.8° | 104.8° |
| N | C5 | H3 | 110.4° | 110.4° |
| N | C5 | H4 | 110.4° | 110.4° |
| C3 | C1 | C2 | 113.6° | 109.5° |
| C1 | C3 | C6 | 117.9° | 110.7° |
| C1 | C3 | H12 | 107.9° | 110.8° |
| C3 | C1 | H13 | 106.5° | 109.5° |
| C2 | C1 | H13 | 106.7° | 109.4° |
| C1 | C2 | H14 | 109.5° | 109.5° |
| C1 | C2 | H15 | 109.4° | 109.5° |
| C1 | C2 | H16 | 109.5° | 109.4° |
| C3 | C6 | C5 | 105.2° | 101.7° |
| C3 | C6 | C7 | 121.0° | 111.0° |
| C3 | C6 | H5 | 105.5° | 111.0° |
| C6 | C3 | H12 | 107.8° | 110.7° |
| C5 | C6 | C7 | 112.4° | 111.0° |
| C6 | C5 | H3 | 110.4° | 110.4° |
| C6 | C5 | H4 | 110.4° | 110.4° |
| C5 | C6 | H5 | 105.8° | 111.0° |
| C6 | C7 | O | 115.8° | 120.0° |
| C6 | C7 | O1 | 120.2° | 120.0° |
| C7 | C6 | H5 | 105.9° | 110.9° |
| O | C7 | O1 | 124.0° | 120.0° |
| C7 | O1 | H11 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 110.0° |
| H3 | C5 | H4 | 109.5° | 110.3° |
| H6 | C10 | H7 | 109.4° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H14 | C2 | H16 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C11 | N1 | 178.4° | 180.0° |
| C10 | C9 | C11 | C12 | 176.8° | 180.0° |
| C10 | C9 | N1 | C8 | 179.2° | 180.0° |
| C9 | C10 | H6 | H7 | 120.0° | 120.1° |
| C9 | C10 | H6 | H8 | 120.0° | 120.0° |
| C9 | C10 | H7 | H8 | 120.0° | 120.0° |
| C10 | C9 | C11 | H10 | 3.2° | 0.0° |
| C9 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C9 | N1 | C8 | 0.8° | 0.0° |
| C9 | C11 | C12 | C13 | 1.4° | 0.0° |
| C11 | C9 | C10 | H6 | 178.5° | 90.0° |
| C11 | C9 | C10 | H7 | 61.6° | 150.0° |
| C11 | C9 | C10 | H8 | 58.4° | 30.0° |
| C9 | C11 | C12 | H9 | 178.6° | 180.0° |
| N1 | C9 | C11 | C12 | 1.5° | 0.0° |
| C9 | N1 | C8 | C13 | 3.1° | 0.0° |
| C9 | N1 | C8 | N | 171.2° | 180.0° |
| N1 | C9 | C10 | H6 | 0.0° | 90.1° |
| N1 | C9 | C10 | H7 | 120.0° | 30.0° |
| N1 | C9 | C10 | H8 | 120.0° | 150.0° |
| N1 | C9 | C11 | H10 | 178.5° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.9° | 0.0° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| N1 | C8 | C13 | C12 | 3.1° | 0.0° |
| N1 | C8 | C13 | N | 173.7° | 180.0° |
| N1 | C8 | N | C4 | 0.2° | 0.1° |
| N1 | C8 | C13 | C14 | 177.9° | 180.0° |
| N1 | C8 | N | C5 | 179.8° | 120.8° |
| C | C1 | C3 | C4 | 65.2° | 61.5° |
| C | C1 | C3 | C2 | 126.0° | 120.0° |
| C | C1 | C3 | H13 | 116.8° | 120.1° |
| C | C1 | C2 | H13 | 115.2° | 120.0° |
| C | C1 | C3 | C6 | 175.8° | 175.0° |
| C | C1 | C3 | H12 | 53.6° | 61.7° |
| C | C1 | C2 | H14 | 180.0° | 59.9° |
| C | C1 | C2 | H15 | 60.0° | 180.0° |
| C | C1 | C2 | H16 | 60.0° | 60.1° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 119.9° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C12 | C13 | C8 | C14 | 178.9° | 180.0° |
| C12 | C13 | C8 | N | 170.6° | 180.0° |
| C12 | C13 | C14 | N2 | 35.8° | 26.3° |
| C13 | C12 | C11 | H10 | 178.6° | 180.0° |
| C13 | C8 | N | C4 | 174.1° | 179.9° |
| C13 | C8 | N | C5 | 5.8° | 59.2° |
| C8 | C13 | C14 | N2 | 143.1° | 153.7° |
| C8 | C13 | C12 | H9 | 179.2° | 180.0° |
| C8 | N | C4 | C5 | 180.0° | 122.2° |
| C8 | N | C4 | C3 | 149.3° | 123.2° |
| N | C8 | C13 | C14 | 8.4° | 0.0° |
| C8 | N | C5 | C6 | 166.3° | 146.3° |
| C8 | N | C4 | H1 | 30.2° | 3.8° |
| C8 | N | C4 | H2 | 91.6° | 117.4° |
| C8 | N | C5 | H3 | 74.3° | 27.5° |
| C8 | N | C5 | H4 | 46.9° | 94.7° |
| N | C4 | C3 | H1 | 119.1° | 119.5° |
| N | C4 | C3 | H2 | 119.1° | 119.4° |
| N | C4 | C3 | C1 | 161.5° | 140.6° |
| N | C4 | C3 | C6 | 34.0° | 22.3° |
| C4 | N | C5 | C6 | 13.7° | 24.1° |
| N | C4 | H1 | H2 | 122.7° | 121.1° |
| C4 | N | C5 | H3 | 105.8° | 94.8° |
| C4 | N | C5 | H4 | 133.1° | 143.0° |
| N | C4 | C3 | H12 | 79.8° | 96.1° |
| C3 | C4 | N | C5 | 30.7° | 1.0° |
| C4 | C3 | C1 | C6 | 119.0° | 113.5° |
| C4 | C3 | C1 | H12 | 118.8° | 123.2° |
| C4 | C3 | C1 | C2 | 168.8° | 178.5° |
| C4 | C3 | C6 | H12 | 114.1° | 118.3° |
| C4 | C3 | C6 | C5 | 26.3° | 35.7° |
| C4 | C3 | C6 | C7 | 154.8° | 153.7° |
| C3 | C4 | H1 | H2 | 122.7° | 121.0° |
| C4 | C3 | C6 | H5 | 85.3° | 82.5° |
| C4 | C3 | C1 | H13 | 51.6° | 58.6° |
| C14 | C13 | C12 | H9 | 0.2° | 0.0° |
| N | C5 | C6 | C3 | 8.7° | 37.1° |
| N | C5 | C6 | H3 | 119.4° | 118.9° |
| N | C5 | C6 | H4 | 119.4° | 118.9° |
| N | C5 | C6 | C7 | 142.2° | 155.2° |
| C5 | N | C4 | H1 | 149.7° | 118.4° |
| C5 | N | C4 | H2 | 88.4° | 120.4° |
| N | C5 | H3 | H4 | 121.7° | 122.3° |
| N | C5 | C6 | H5 | 102.7° | 81.0° |
| C3 | C1 | C2 | H13 | 117.1° | 120.0° |
| C1 | C3 | C6 | H12 | 122.3° | 123.3° |
| C1 | C3 | C6 | C5 | 149.9° | 154.0° |
| C1 | C3 | C6 | C7 | 81.6° | 87.9° |
| C1 | C3 | C4 | H1 | 79.4° | 99.9° |
| C1 | C3 | C4 | H2 | 42.4° | 21.2° |
| C1 | C3 | C6 | H5 | 38.3° | 35.9° |
| C3 | C1 | C2 | H14 | 52.3° | 180.0° |
| C3 | C1 | C2 | H15 | 67.7° | 59.9° |
| C3 | C1 | C2 | H16 | 172.3° | 60.0° |
| C3 | C1 | C | H17 | 180.0° | 60.0° |
| C3 | C1 | C | H18 | 60.0° | 180.0° |
| C3 | C1 | C | H19 | 60.0° | 60.0° |
| C2 | C1 | C3 | C6 | 49.8° | 65.0° |
| C2 | C1 | C3 | H12 | 72.4° | 58.3° |
| C1 | C2 | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | H14 | H16 | 120.0° | 120.0° |
| C1 | C2 | H15 | H16 | 120.0° | 119.9° |
| C2 | C1 | C | H17 | 52.0° | 180.0° |
| C2 | C1 | C | H18 | 68.0° | 59.9° |
| C2 | C1 | C | H19 | 172.0° | 60.1° |
| C3 | C6 | C5 | C7 | 133.5° | 118.1° |
| C3 | C6 | C5 | H5 | 111.4° | 118.1° |
| C3 | C6 | C7 | H5 | 119.7° | 123.9° |
| C3 | C6 | C7 | O | 16.5° | 6.3° |
| C3 | C6 | C7 | O1 | 163.0° | 173.7° |
| C6 | C3 | C4 | H1 | 153.1° | 141.8° |
| C6 | C3 | C4 | H2 | 85.0° | 97.1° |
| C3 | C6 | C5 | H3 | 128.1° | 81.7° |
| C3 | C6 | C5 | H4 | 110.8° | 156.0° |
| C6 | C3 | C1 | H13 | 67.4° | 55.0° |
| C5 | C6 | C7 | H5 | 115.0° | 123.9° |
| C5 | C6 | C7 | O | 108.8° | 118.5° |
| C5 | C6 | C7 | O1 | 71.7° | 61.5° |
| C6 | C5 | H3 | H4 | 121.7° | 122.3° |
| C5 | C6 | C3 | H12 | 87.8° | 82.7° |
| C6 | C7 | O | O1 | 179.5° | 180.0° |
| C7 | C6 | C5 | H3 | 98.4° | 36.3° |
| C7 | C6 | C5 | H4 | 22.8° | 85.9° |
| C6 | C7 | O1 | H11 | 179.5° | 180.0° |
| C7 | C6 | C3 | H12 | 40.7° | 35.4° |
| O | C7 | C6 | H5 | 136.2° | 117.6° |
| O | C7 | O1 | H11 | 0.0° | 0.0° |
| O1 | C7 | C6 | H5 | 43.3° | 62.4° |
| H1 | C4 | C3 | H12 | 39.3° | 23.4° |
| H2 | C4 | C3 | H12 | 161.1° | 144.5° |
| H3 | C5 | C6 | H5 | 16.7° | 160.1° |
| H4 | C5 | C6 | H5 | 137.9° | 37.9° |
| H5 | C6 | C3 | H12 | 160.6° | 159.2° |
| H6 | C10 | H7 | H8 | 120.0° | 119.9° |
| H9 | C12 | C11 | H10 | 1.4° | 0.0° |
| H12 | C3 | C1 | H13 | 170.4° | 178.2° |
| H13 | C1 | C2 | H14 | 64.8° | 60.0° |
| H13 | C1 | C2 | H15 | 175.2° | 60.0° |
| H13 | C1 | C2 | H16 | 55.3° | 180.0° |
| H13 | C1 | C | H17 | 63.3° | 60.1° |
| H13 | C1 | C | H18 | 176.7° | 60.0° |
| H13 | C1 | C | H19 | 56.7° | 180.0° |
| H14 | C2 | H15 | H16 | 120.0° | 120.0° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
