A1JVL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.48Å | |
| C12 | C10 | sing | 1.53Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.47Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C9 | sing | 1.39Å | 1.37Å | |
| C9 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C15 | sing | 1.41Å | 1.46Å | Aromatic |
| C8 | N | sing | 1.38Å | 1.41Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | 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 | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C6 | sing | 1.54Å | 1.55Å | |
| C16 | N3 | trip | 1.14Å | 1.14Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | O | doub | 1.21Å | 1.32Å | |
| C7 | O1 | sing | 1.34Å | 1.22Å | |
| 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 | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C10 | 59.8° | 60.0° |
| C12 | C11 | C10 | 59.9° | 60.0° |
| C11 | C12 | H10 | 120.1° | 117.5° |
| C11 | C12 | H11 | 120.0° | 117.5° |
| C12 | C11 | H12 | 120.0° | 117.5° |
| C12 | C11 | H13 | 120.0° | 117.5° |
| C12 | C10 | C11 | 60.3° | 60.0° |
| C12 | C10 | N2 | 118.4° | 117.5° |
| C12 | C10 | H6 | 115.8° | 117.5° |
| C10 | C12 | H10 | 120.1° | 117.6° |
| C10 | C12 | H11 | 120.0° | 117.5° |
| C11 | C10 | N2 | 118.8° | 117.5° |
| C11 | C10 | H6 | 115.8° | 117.5° |
| C10 | C11 | H12 | 120.0° | 117.5° |
| C10 | C11 | H13 | 120.0° | 117.5° |
| C10 | N2 | C9 | 125.9° | 120.0° |
| N2 | C10 | H6 | 116.2° | 115.5° |
| C10 | N2 | H9 | 105.2° | 120.0° |
| N2 | C9 | C13 | 119.2° | 119.5° |
| N2 | C9 | N1 | 117.3° | 119.5° |
| C9 | N2 | H9 | 105.2° | 120.0° |
| C13 | C9 | N1 | 123.5° | 121.0° |
| C9 | C13 | C14 | 118.1° | 119.4° |
| C9 | C13 | H7 | 121.0° | 120.3° |
| C9 | N1 | C8 | 119.4° | 121.8° |
| C13 | C14 | C15 | 120.0° | 118.5° |
| C14 | C13 | H7 | 120.9° | 120.3° |
| C13 | C14 | H8 | 120.0° | 120.7° |
| N1 | C8 | C15 | 120.1° | 120.4° |
| N1 | C8 | N | 115.8° | 119.8° |
| C14 | C15 | C8 | 118.6° | 118.9° |
| C14 | C15 | C16 | 118.5° | 120.5° |
| C15 | C14 | H8 | 120.0° | 120.8° |
| C15 | C8 | N | 123.8° | 119.8° |
| C8 | C15 | C16 | 122.9° | 120.5° |
| C8 | N | C4 | 124.3° | 111.0° |
| C8 | N | C5 | 124.0° | 111.0° |
| C | C1 | C3 | 114.8° | 109.5° |
| C | C1 | C2 | 110.7° | 109.5° |
| C | C1 | H16 | 105.7° | 109.5° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| C15 | C16 | N3 | 177.8° | 180.0° |
| N | C4 | C3 | 104.6° | 104.6° |
| C4 | N | C5 | 111.3° | 104.2° |
| N | C4 | H1 | 110.7° | 110.4° |
| N | C4 | H2 | 110.7° | 110.4° |
| C4 | C3 | C1 | 112.5° | 110.4° |
| C4 | C3 | C6 | 101.3° | 105.1° |
| C3 | C4 | H1 | 110.7° | 110.4° |
| C3 | C4 | H2 | 110.7° | 110.4° |
| C4 | C3 | H15 | 108.3° | 110.4° |
| N | C5 | C6 | 101.3° | 104.6° |
| N | C5 | H3 | 111.5° | 110.4° |
| N | C5 | H4 | 111.5° | 110.5° |
| C3 | C1 | C2 | 113.5° | 109.4° |
| C1 | C3 | C6 | 118.1° | 110.3° |
| C1 | C3 | H15 | 108.1° | 110.4° |
| C3 | C1 | H16 | 105.5° | 109.4° |
| C2 | C1 | H16 | 105.7° | 109.5° |
| C1 | C2 | H17 | 109.5° | 109.5° |
| C1 | C2 | H18 | 109.5° | 109.4° |
| C1 | C2 | H19 | 109.5° | 109.5° |
| C3 | C6 | C5 | 101.5° | 105.0° |
| C3 | C6 | C7 | 116.2° | 110.3° |
| C3 | C6 | H5 | 109.0° | 110.4° |
| C6 | C3 | H15 | 108.0° | 110.3° |
| C5 | C6 | C7 | 110.9° | 110.4° |
| C6 | C5 | H3 | 111.5° | 110.4° |
| C6 | C5 | H4 | 111.5° | 110.4° |
| C5 | C6 | H5 | 109.3° | 110.3° |
| C6 | C7 | O | 113.1° | 120.0° |
| C6 | C7 | O1 | 122.7° | 120.0° |
| C7 | C6 | H5 | 109.5° | 110.3° |
| O | C7 | O1 | 124.2° | 120.0° |
| C7 | O1 | H14 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 110.5° |
| H3 | C5 | H4 | 109.5° | 110.4° |
| H10 | C12 | H11 | 109.5° | 115.6° |
| H12 | C11 | H13 | 109.5° | 115.6° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H17 | C2 | H19 | 109.4° | 109.5° |
| H18 | C2 | H19 | 109.4° | 109.5° |
| H20 | C | H21 | 109.5° | 109.4° |
| H20 | C | H22 | 109.5° | 109.4° |
| H21 | C | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C10 | H10 | 109.4° | 107.5° |
| C11 | C12 | C10 | H11 | 109.4° | 107.5° |
| C12 | C11 | C10 | H12 | 109.4° | 107.5° |
| C12 | C11 | C10 | H13 | 109.4° | 107.5° |
| C11 | C12 | C10 | N2 | 108.8° | 107.5° |
| C11 | C12 | C10 | H6 | 106.4° | 107.5° |
| C11 | C12 | H10 | H11 | 144.9° | 145.6° |
| C12 | C11 | H12 | H13 | 144.8° | 145.7° |
| C12 | C10 | N2 | H6 | 144.7° | 145.7° |
| C12 | C10 | N2 | C9 | 154.4° | 160.7° |
| C12 | C10 | N2 | H9 | 83.4° | 19.3° |
| C10 | C12 | H10 | H11 | 144.8° | 145.7° |
| C11 | C10 | N2 | H6 | 145.5° | 145.7° |
| C11 | C10 | N2 | C9 | 84.6° | 130.7° |
| C11 | C10 | N2 | H9 | 153.2° | 49.4° |
| C10 | C11 | H12 | H13 | 144.8° | 145.7° |
| C10 | N2 | C9 | H9 | 122.2° | 180.0° |
| C10 | N2 | C9 | C13 | 174.4° | 4.8° |
| C10 | N2 | C9 | N1 | 4.3° | 175.2° |
| N2 | C10 | C12 | H10 | 141.8° | 0.0° |
| N2 | C10 | C12 | H11 | 0.6° | 145.0° |
| N2 | C10 | C11 | H12 | 1.3° | 145.0° |
| N2 | C10 | C11 | H13 | 142.4° | 0.0° |
| N2 | C9 | C13 | N1 | 178.7° | 180.0° |
| N2 | C9 | C13 | C14 | 174.1° | 180.0° |
| N2 | C9 | N1 | C8 | 177.1° | 180.0° |
| C9 | N2 | C10 | H6 | 60.9° | 15.0° |
| N2 | C9 | C13 | H7 | 5.9° | 0.1° |
| C9 | C13 | C14 | H7 | 180.0° | 180.0° |
| C13 | C9 | N1 | C8 | 1.6° | 0.1° |
| C9 | C13 | C14 | C15 | 2.8° | 0.0° |
| C9 | C13 | C14 | H8 | 177.2° | 179.9° |
| C13 | C9 | N2 | H9 | 52.2° | 175.1° |
| N1 | C9 | C13 | C14 | 4.6° | 0.0° |
| C9 | N1 | C8 | C15 | 3.1° | 0.0° |
| C9 | N1 | C8 | N | 170.1° | 180.0° |
| N1 | C9 | C13 | H7 | 175.4° | 180.0° |
| N1 | C9 | N2 | H9 | 126.5° | 4.8° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | C8 | 1.6° | 0.0° |
| C13 | C14 | C15 | C16 | 175.6° | 180.0° |
| N1 | C8 | C15 | C14 | 4.7° | 0.0° |
| N1 | C8 | C15 | N | 172.7° | 179.9° |
| N1 | C8 | C15 | C16 | 172.4° | 180.0° |
| N1 | C8 | N | C4 | 17.4° | 0.0° |
| N1 | C8 | N | C5 | 154.8° | 115.4° |
| C14 | C15 | C8 | C16 | 177.1° | 180.0° |
| C14 | C15 | C8 | N | 167.9° | 179.9° |
| C14 | C15 | C16 | N3 | 24.2° | 104.3° |
| C15 | C14 | C13 | H7 | 177.2° | 179.9° |
| C15 | C8 | N | C4 | 169.6° | 180.0° |
| C15 | C8 | N | C5 | 18.1° | 64.6° |
| C8 | C15 | C16 | N3 | 152.9° | 75.7° |
| C8 | C15 | C14 | H8 | 178.4° | 179.9° |
| N | C8 | C15 | C16 | 14.9° | 0.0° |
| C8 | N | C4 | C5 | 173.1° | 119.6° |
| C8 | N | C4 | C3 | 173.5° | 159.1° |
| C8 | N | C5 | C6 | 146.7° | 159.1° |
| C8 | N | C4 | H1 | 54.3° | 40.3° |
| C8 | N | C4 | H2 | 67.3° | 82.1° |
| C8 | N | C5 | H3 | 94.7° | 40.3° |
| C8 | N | C5 | H4 | 28.0° | 82.1° |
| C | C1 | C3 | C4 | 64.6° | 178.5° |
| C | C1 | C3 | C2 | 128.7° | 120.0° |
| C | C1 | C3 | H16 | 116.0° | 120.0° |
| C | C1 | C2 | H16 | 114.0° | 120.0° |
| C | C1 | C3 | C6 | 52.8° | 62.9° |
| C | C1 | C3 | H15 | 175.8° | 59.2° |
| C | C1 | C2 | H17 | 180.0° | 60.0° |
| C | C1 | C2 | H18 | 60.0° | 60.0° |
| C | C1 | C2 | H19 | 60.0° | 180.0° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| C16 | C15 | C14 | H8 | 4.4° | 0.1° |
| N | C4 | C3 | H1 | 119.2° | 118.8° |
| N | C4 | C3 | H2 | 119.2° | 118.8° |
| N | C4 | C3 | C1 | 153.6° | 142.7° |
| N | C4 | C3 | C6 | 26.5° | 23.9° |
| C4 | N | C5 | C6 | 26.5° | 39.5° |
| N | C4 | H1 | H2 | 122.2° | 122.4° |
| C4 | N | C5 | H3 | 92.2° | 79.3° |
| C4 | N | C5 | H4 | 145.2° | 158.3° |
| N | C4 | C3 | H15 | 87.0° | 95.0° |
| C3 | C4 | N | C5 | 0.4° | 39.5° |
| C4 | C3 | C1 | C6 | 117.5° | 115.6° |
| C4 | C3 | C1 | H15 | 119.6° | 122.2° |
| C4 | C3 | C1 | C2 | 166.6° | 61.5° |
| C4 | C3 | C6 | H15 | 113.7° | 118.9° |
| C4 | C3 | C6 | C5 | 42.4° | 0.0° |
| C4 | C3 | C6 | C7 | 162.8° | 118.9° |
| C3 | C4 | H1 | H2 | 122.3° | 122.4° |
| C4 | C3 | C6 | H5 | 72.9° | 118.9° |
| C4 | C3 | C1 | H16 | 51.4° | 58.5° |
| N | C5 | C6 | C3 | 41.9° | 23.8° |
| N | C5 | C6 | H3 | 118.7° | 118.8° |
| N | C5 | C6 | H4 | 118.7° | 118.8° |
| N | C5 | C6 | C7 | 166.0° | 95.0° |
| C5 | N | C4 | H1 | 118.8° | 79.3° |
| C5 | N | C4 | H2 | 119.6° | 158.3° |
| N | C5 | H3 | H4 | 123.8° | 122.4° |
| N | C5 | C6 | H5 | 73.1° | 142.8° |
| C3 | C1 | C2 | H16 | 115.2° | 119.9° |
| C1 | C3 | C6 | H15 | 123.0° | 122.2° |
| C1 | C3 | C6 | C5 | 165.7° | 118.9° |
| C1 | C3 | C6 | C7 | 73.9° | 122.2° |
| C1 | C3 | C4 | H1 | 34.4° | 24.0° |
| C1 | C3 | C4 | H2 | 87.2° | 98.5° |
| C1 | C3 | C6 | H5 | 50.4° | 0.0° |
| C3 | C1 | C2 | H17 | 49.2° | 60.1° |
| C3 | C1 | C2 | H18 | 70.8° | 179.9° |
| C3 | C1 | C2 | H19 | 169.2° | 60.0° |
| C3 | C1 | C | H20 | 180.0° | 60.0° |
| C3 | C1 | C | H21 | 60.0° | 180.0° |
| C3 | C1 | C | H22 | 60.0° | 60.0° |
| C2 | C1 | C3 | C6 | 75.9° | 177.1° |
| C2 | C1 | C3 | H15 | 47.0° | 60.8° |
| C1 | C2 | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | H17 | H19 | 120.0° | 120.0° |
| C1 | C2 | H18 | H19 | 120.0° | 120.0° |
| C2 | C1 | C | H20 | 49.9° | 180.0° |
| C2 | C1 | C | H21 | 70.1° | 60.0° |
| C2 | C1 | C | H22 | 169.9° | 60.0° |
| C3 | C6 | C5 | C7 | 124.1° | 118.9° |
| C3 | C6 | C5 | H5 | 115.0° | 119.0° |
| C3 | C6 | C7 | H5 | 124.0° | 122.2° |
| C3 | C6 | C7 | O | 119.9° | 2.9° |
| C3 | C6 | C7 | O1 | 61.5° | 177.1° |
| C6 | C3 | C4 | H1 | 92.7° | 94.9° |
| C6 | C3 | C4 | H2 | 145.7° | 142.7° |
| C3 | C6 | C5 | H3 | 76.7° | 95.0° |
| C3 | C6 | C5 | H4 | 160.6° | 142.7° |
| C6 | C3 | C1 | H16 | 168.9° | 57.1° |
| C5 | C6 | C7 | H5 | 120.8° | 122.2° |
| C5 | C6 | C7 | O | 124.9° | 118.5° |
| C5 | C6 | C7 | O1 | 53.7° | 61.4° |
| C6 | C5 | H3 | H4 | 123.8° | 122.4° |
| C5 | C6 | C3 | H15 | 71.3° | 118.9° |
| C6 | C7 | O | O1 | 178.6° | 180.0° |
| C7 | C6 | C5 | H3 | 47.4° | 146.2° |
| C7 | C6 | C5 | H4 | 75.3° | 23.8° |
| C6 | C7 | O1 | H14 | 178.4° | 180.0° |
| C7 | C6 | C3 | H15 | 49.1° | 0.0° |
| O | C7 | C6 | H5 | 4.1° | 119.3° |
| O | C7 | O1 | H14 | 0.0° | 0.0° |
| O1 | C7 | C6 | H5 | 174.5° | 60.7° |
| H1 | C4 | C3 | H15 | 153.8° | 146.2° |
| H2 | C4 | C3 | H15 | 32.3° | 23.7° |
| H3 | C5 | C6 | H5 | 168.2° | 24.0° |
| H4 | C5 | C6 | H5 | 45.6° | 98.3° |
| H5 | C6 | C3 | H15 | 173.4° | 122.1° |
| H6 | C10 | N2 | H9 | 61.3° | 164.9° |
| H6 | C10 | C12 | H10 | 3.1° | 145.0° |
| H6 | C10 | C12 | H11 | 144.2° | 0.1° |
| H6 | C10 | C11 | H12 | 144.3° | 0.0° |
| H6 | C10 | C11 | H13 | 3.1° | 145.0° |
| H7 | C13 | C14 | H8 | 2.7° | 0.0° |
| H10 | C12 | C11 | H12 | 141.1° | 145.0° |
| H10 | C12 | C11 | H13 | 0.0° | 0.1° |
| H11 | C12 | C11 | H12 | 0.1° | 0.0° |
| H11 | C12 | C11 | H13 | 141.1° | 145.0° |
| H15 | C3 | C1 | H16 | 68.2° | 179.3° |
| H16 | C1 | C2 | H17 | 65.9° | 180.0° |
| H16 | C1 | C2 | H18 | 174.0° | 60.0° |
| H16 | C1 | C2 | H19 | 54.0° | 60.0° |
| H16 | C1 | C | H20 | 64.1° | 60.0° |
| H16 | C1 | C | H21 | 175.9° | 60.0° |
| H16 | C1 | C | H22 | 55.9° | 180.0° |
| H17 | C2 | H18 | H19 | 120.0° | 120.0° |
| H20 | C | H21 | H22 | 120.0° | 119.9° |
