A1JVB
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 |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.41Å | 1.45Å | Aromatic |
| C8 | N | sing | 1.38Å | 1.41Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.43Å | 1.44Å | |
| C4 | N | sing | 1.49Å | 1.47Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| N | C5 | sing | 1.49Å | 1.46Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C3 | C6 | sing | 1.54Å | 1.55Å | |
| C14 | N2 | trip | 1.14Å | 1.14Å | |
| C6 | C5 | sing | 1.54Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| C7 | O | sing | 1.34Å | 1.30Å | |
| 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 | |
| O | 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 | 121.6° | 119.4° |
| C10 | C9 | N1 | 116.5° | 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 | 119.4° | 119.5° |
| C9 | C11 | H10 | 120.3° | 120.2° |
| C9 | N1 | C8 | 120.3° | 121.8° |
| C11 | C12 | C13 | 119.7° | 118.4° |
| C11 | C12 | H9 | 120.2° | 120.8° |
| C12 | C11 | H10 | 120.3° | 120.3° |
| N1 | C8 | C13 | 120.2° | 120.3° |
| N1 | C8 | N | 116.2° | 119.8° |
| C12 | C13 | C8 | 118.4° | 118.8° |
| C12 | C13 | C14 | 119.0° | 120.6° |
| C13 | C12 | H9 | 120.1° | 120.8° |
| C13 | C8 | N | 123.2° | 119.8° |
| C8 | C13 | C14 | 122.4° | 120.6° |
| C8 | N | C4 | 124.4° | 111.0° |
| C8 | N | C5 | 124.1° | 111.0° |
| C2 | C1 | C3 | 114.9° | 109.5° |
| C2 | C1 | C | 110.6° | 109.5° |
| C2 | C1 | H13 | 106.0° | 109.5° |
| C1 | C2 | H14 | 109.5° | 109.5° |
| C1 | C2 | H15 | 109.5° | 109.5° |
| C1 | C2 | H16 | 109.5° | 109.5° |
| C13 | C14 | N2 | 178.3° | 179.9° |
| N | C4 | C3 | 104.2° | 104.6° |
| C4 | N | C5 | 111.2° | 104.2° |
| N | C4 | H1 | 110.8° | 110.4° |
| N | C4 | H2 | 110.8° | 110.4° |
| C4 | C3 | C1 | 110.5° | 110.3° |
| C4 | C3 | C6 | 102.1° | 105.0° |
| C3 | C4 | H1 | 110.8° | 110.4° |
| C3 | C4 | H2 | 110.8° | 110.4° |
| C4 | C3 | H12 | 108.3° | 110.3° |
| N | C5 | C6 | 99.6° | 104.6° |
| N | C5 | H3 | 111.9° | 110.4° |
| N | C5 | H4 | 111.9° | 110.5° |
| C3 | C1 | C | 113.2° | 109.4° |
| C1 | C3 | C6 | 119.2° | 110.3° |
| C1 | C3 | H12 | 108.1° | 110.4° |
| C3 | C1 | H13 | 105.7° | 109.4° |
| C | C1 | H13 | 105.8° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.4° |
| C1 | C | H19 | 109.5° | 109.5° |
| C3 | C6 | C5 | 101.4° | 105.1° |
| C3 | C6 | C7 | 116.5° | 110.3° |
| C3 | C6 | H5 | 108.5° | 110.4° |
| C6 | C3 | H12 | 108.1° | 110.3° |
| C5 | C6 | C7 | 112.2° | 110.3° |
| C6 | C5 | H3 | 111.9° | 110.4° |
| C6 | C5 | H4 | 111.9° | 110.4° |
| C5 | C6 | H5 | 108.8° | 110.3° |
| C6 | C7 | O1 | 122.3° | 120.0° |
| C6 | C7 | O | 113.5° | 120.0° |
| C7 | C6 | H5 | 109.0° | 110.3° |
| O1 | C7 | O | 124.2° | 120.0° |
| C7 | O | H11 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 110.5° |
| H3 | C5 | H4 | 109.4° | 110.4° |
| H6 | C10 | H7 | 109.4° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.4° |
| H14 | C2 | H16 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.4° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C11 | N1 | 179.4° | 179.9° |
| C10 | C9 | C11 | C12 | 178.8° | 180.0° |
| C10 | C9 | N1 | C8 | 178.9° | 180.0° |
| C9 | C10 | H6 | H7 | 120.0° | 120.0° |
| C9 | C10 | H6 | H8 | 120.0° | 120.0° |
| C9 | C10 | H7 | H8 | 120.0° | 120.0° |
| C10 | C9 | C11 | H10 | 1.2° | 0.0° |
| C9 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C9 | N1 | C8 | 0.6° | 0.1° |
| C9 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C9 | C10 | H6 | 179.5° | 89.9° |
| C11 | C9 | C10 | H7 | 59.5° | 150.0° |
| C11 | C9 | C10 | H8 | 60.5° | 30.0° |
| C9 | C11 | C12 | H9 | 179.2° | 180.0° |
| N1 | C9 | C11 | C12 | 1.8° | 0.0° |
| C9 | N1 | C8 | C13 | 3.8° | 0.1° |
| C9 | N1 | C8 | N | 168.9° | 180.0° |
| N1 | C9 | C10 | H6 | 0.0° | 90.0° |
| N1 | C9 | C10 | H7 | 120.0° | 30.1° |
| N1 | C9 | C10 | H8 | 120.0° | 150.0° |
| N1 | C9 | C11 | H10 | 178.2° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 2.3° | 0.0° |
| C11 | C12 | C13 | C14 | 172.9° | 179.9° |
| N1 | C8 | C13 | C12 | 4.7° | 0.0° |
| N1 | C8 | C13 | N | 172.1° | 180.0° |
| N1 | C8 | C13 | C14 | 170.3° | 179.9° |
| N1 | C8 | N | C4 | 16.2° | 0.1° |
| N1 | C8 | N | C5 | 157.2° | 115.4° |
| C12 | C13 | C8 | C14 | 175.0° | 180.0° |
| C12 | C13 | C8 | N | 167.5° | 180.0° |
| C12 | C13 | C14 | N2 | 24.8° | 114.6° |
| C13 | C12 | C11 | H10 | 179.2° | 180.0° |
| C13 | C8 | N | C4 | 171.4° | 180.0° |
| C13 | C8 | N | C5 | 15.2° | 64.6° |
| C8 | C13 | C14 | N2 | 150.2° | 65.5° |
| C8 | C13 | C12 | H9 | 177.7° | 180.0° |
| N | C8 | C13 | C14 | 17.5° | 0.0° |
| C8 | N | C4 | C5 | 174.1° | 119.5° |
| C8 | N | C4 | C3 | 166.6° | 159.0° |
| C8 | N | C5 | C6 | 140.9° | 159.0° |
| C8 | N | C4 | H1 | 47.5° | 40.3° |
| C8 | N | C4 | H2 | 74.2° | 82.2° |
| C8 | N | C5 | H3 | 100.7° | 40.3° |
| C8 | N | C5 | H4 | 22.5° | 82.1° |
| C2 | C1 | C3 | C4 | 70.5° | 61.5° |
| C2 | C1 | C3 | C | 128.2° | 120.0° |
| C2 | C1 | C3 | H13 | 116.4° | 120.0° |
| C2 | C1 | C | H13 | 114.3° | 120.1° |
| C2 | C1 | C3 | C6 | 47.3° | 177.1° |
| C2 | C1 | C3 | H12 | 171.2° | 60.7° |
| C1 | C2 | H14 | H15 | 120.0° | 119.9° |
| C1 | C2 | H14 | H16 | 120.0° | 120.0° |
| C1 | C2 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | C | H17 | 180.0° | 180.0° |
| C2 | C1 | C | H18 | 60.0° | 60.0° |
| C2 | C1 | C | H19 | 60.0° | 60.0° |
| C14 | C13 | C12 | H9 | 7.1° | 0.0° |
| N | C4 | C3 | H1 | 119.1° | 118.8° |
| N | C4 | C3 | H2 | 119.2° | 118.8° |
| N | C4 | C3 | C1 | 149.2° | 142.8° |
| N | C4 | C3 | C6 | 21.3° | 23.9° |
| C4 | N | C5 | C6 | 33.2° | 39.5° |
| N | C4 | H1 | H2 | 122.4° | 122.4° |
| C4 | N | C5 | H3 | 85.2° | 79.3° |
| C4 | N | C5 | H4 | 151.6° | 158.3° |
| N | C4 | C3 | H12 | 92.6° | 95.0° |
| C3 | C4 | N | C5 | 7.5° | 39.5° |
| C4 | C3 | C1 | C6 | 117.8° | 115.6° |
| C4 | C3 | C1 | H12 | 118.3° | 122.2° |
| C4 | C3 | C1 | C | 161.3° | 178.5° |
| C4 | C3 | C6 | H12 | 114.0° | 118.9° |
| C4 | C3 | C6 | C5 | 41.3° | 0.0° |
| C4 | C3 | C6 | C7 | 163.3° | 118.9° |
| C3 | C4 | H1 | H2 | 122.5° | 122.4° |
| C4 | C3 | C6 | H5 | 73.2° | 118.9° |
| C4 | C3 | C1 | H13 | 46.0° | 58.6° |
| N | C5 | C6 | C3 | 44.8° | 23.8° |
| N | C5 | C6 | H3 | 118.4° | 118.8° |
| N | C5 | C6 | H4 | 118.4° | 118.9° |
| N | C5 | C6 | C7 | 169.8° | 95.0° |
| C5 | N | C4 | H1 | 126.6° | 79.3° |
| C5 | N | C4 | H2 | 111.7° | 158.2° |
| N | C5 | H3 | H4 | 124.6° | 122.5° |
| N | C5 | C6 | H5 | 69.5° | 142.9° |
| C3 | C1 | C | H13 | 115.3° | 119.9° |
| C1 | C3 | C6 | H12 | 123.9° | 122.2° |
| C1 | C3 | C6 | C5 | 163.3° | 118.9° |
| C1 | C3 | C6 | C7 | 74.6° | 122.2° |
| C1 | C3 | C4 | H1 | 30.0° | 24.0° |
| C1 | C3 | C4 | H2 | 91.7° | 98.5° |
| C1 | C3 | C6 | H5 | 48.8° | 0.1° |
| C3 | C1 | C2 | H14 | 180.0° | 180.0° |
| C3 | C1 | C2 | H15 | 60.0° | 60.1° |
| C3 | C1 | C2 | H16 | 60.0° | 60.0° |
| C3 | C1 | C | H17 | 49.6° | 60.0° |
| C3 | C1 | C | H18 | 70.4° | 180.0° |
| C3 | C1 | C | H19 | 169.6° | 60.0° |
| C | C1 | C3 | C6 | 80.9° | 62.9° |
| C | C1 | C3 | H12 | 43.0° | 59.3° |
| C | C1 | C2 | H14 | 50.5° | 60.1° |
| C | C1 | C2 | H15 | 69.5° | 180.0° |
| C | C1 | C2 | H16 | 170.5° | 60.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C3 | C6 | C5 | C7 | 125.0° | 118.9° |
| C3 | C6 | C5 | H5 | 114.3° | 119.0° |
| C3 | C6 | C7 | H5 | 123.2° | 122.2° |
| C3 | C6 | C7 | O1 | 117.7° | 2.9° |
| C3 | C6 | C7 | O | 64.2° | 177.1° |
| C6 | C3 | C4 | H1 | 97.8° | 94.9° |
| C6 | C3 | C4 | H2 | 140.5° | 142.6° |
| C3 | C6 | C5 | H3 | 73.6° | 95.0° |
| C3 | C6 | C5 | H4 | 163.2° | 142.8° |
| C6 | C3 | C1 | H13 | 163.8° | 57.0° |
| C5 | C6 | C7 | H5 | 120.6° | 122.1° |
| C5 | C6 | C7 | O1 | 126.1° | 118.5° |
| C5 | C6 | C7 | O | 52.0° | 61.5° |
| C6 | C5 | H3 | H4 | 124.6° | 122.3° |
| C5 | C6 | C3 | H12 | 72.8° | 118.9° |
| C6 | C7 | O1 | O | 177.8° | 180.0° |
| C7 | C6 | C5 | H3 | 51.4° | 146.2° |
| C7 | C6 | C5 | H4 | 71.8° | 23.9° |
| C6 | C7 | O | H11 | 178.0° | 180.0° |
| C7 | C6 | C3 | H12 | 49.3° | 0.0° |
| O1 | C7 | C6 | H5 | 5.5° | 119.4° |
| O1 | C7 | O | H11 | 0.0° | 0.0° |
| O | C7 | C6 | H5 | 172.6° | 60.6° |
| H1 | C4 | C3 | H12 | 148.3° | 146.2° |
| H2 | C4 | C3 | H12 | 26.6° | 23.7° |
| H3 | C5 | C6 | H5 | 172.2° | 24.1° |
| H4 | C5 | C6 | H5 | 48.9° | 98.2° |
| H5 | C6 | C3 | H12 | 172.7° | 122.2° |
| H6 | C10 | H7 | H8 | 120.0° | 120.0° |
| H9 | C12 | C11 | H10 | 0.8° | 0.0° |
| H12 | C3 | C1 | H13 | 72.4° | 179.3° |
| H13 | C1 | C2 | H14 | 63.7° | 60.0° |
| H13 | C1 | C2 | H15 | 176.3° | 59.9° |
| H13 | C1 | C2 | H16 | 56.3° | 180.0° |
| H13 | C1 | C | H17 | 65.7° | 59.9° |
| H13 | C1 | C | H18 | 174.3° | 60.1° |
| H13 | C1 | C | H19 | 54.3° | 179.9° |
| H14 | C2 | H15 | H16 | 120.0° | 120.0° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
